Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66985/Gau-15289.inp -scrdir=/home/scan-user-1/run/66985/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3017881.cx1b/rwf -------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.9798 -1.20471 -0.25594 C 1.41259 0.00303 0.27719 H 1.30548 -2.12271 0.20121 H 0.8262 -1.2787 -1.31655 C 0.97441 1.20799 -0.25752 H 1.80548 0.00463 1.27874 H 1.2963 2.12836 0.19753 H 0.81876 1.27942 -1.318 C -0.975 -1.20833 0.2559 C -1.41269 -0.00231 -0.27711 H -1.29751 -2.12762 -0.20089 H -0.82057 -1.28166 1.31643 C -0.9792 1.2044 0.25749 H -1.80535 -0.00229 -1.27876 H -1.30448 2.12347 -0.19779 H -0.82384 1.27664 1.31796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979800 -1.204706 -0.255945 2 6 0 1.412587 0.003026 0.277195 3 1 0 1.305479 -2.122714 0.201207 4 1 0 0.826198 -1.278702 -1.316546 5 6 0 0.974414 1.207988 -0.257518 6 1 0 1.805485 0.004630 1.278744 7 1 0 1.296304 2.128364 0.197535 8 1 0 0.818758 1.279422 -1.318003 9 6 0 -0.974996 -1.208331 0.255904 10 6 0 -1.412688 -0.002305 -0.277108 11 1 0 -1.297512 -2.127625 -0.200894 12 1 0 -0.820574 -1.281661 1.316428 13 6 0 -0.979196 1.204404 0.257493 14 1 0 -1.805347 -0.002285 -1.278758 15 1 0 -1.304484 2.123472 -0.197793 16 1 0 -0.823842 1.276644 1.317963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 H 1.076008 2.129793 0.000000 4 H 1.074218 2.127601 1.801566 0.000000 5 C 2.412701 1.389189 3.378404 2.706868 0.000000 6 H 2.121206 1.075859 2.436531 3.056382 2.121049 7 H 3.378635 2.130006 4.251090 3.757863 1.076001 8 H 2.706436 2.127551 3.757583 2.558135 1.074226 9 C 2.020700 2.677385 2.457570 2.392039 3.146808 10 C 2.677726 2.879141 3.480424 2.778890 2.676462 11 H 2.457836 3.480356 2.633870 2.544699 4.036232 12 H 2.391574 2.778027 2.543854 3.105547 3.449296 13 C 3.147236 2.676625 4.036412 3.450052 2.020357 14 H 3.201407 3.574369 4.045214 2.925012 3.199182 15 H 4.037092 3.479135 5.000121 4.167278 2.456635 16 H 3.447813 2.776133 4.163747 4.024060 2.391774 6 7 8 9 10 6 H 0.000000 7 H 2.436909 0.000000 8 H 3.056439 1.801557 0.000000 9 C 3.201335 4.036799 3.447267 0.000000 10 C 3.574543 3.479033 2.775903 1.389308 0.000000 11 H 4.045297 5.000007 4.163472 1.076003 2.129803 12 H 2.924406 4.166697 4.023280 1.074214 2.127606 13 C 3.199509 2.456664 2.391747 2.412739 1.389194 14 H 4.424813 4.042196 2.920657 2.121136 1.075864 15 H 4.042469 2.630667 2.544690 3.378656 2.130007 16 H 2.921116 2.544761 3.105876 2.706643 2.127605 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 3.378441 2.706848 0.000000 14 H 2.436546 3.056399 2.121012 0.000000 15 H 4.251104 3.757921 1.076004 2.436841 0.000000 16 H 3.757704 2.558307 1.074221 3.056464 1.801570 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5900509 4.0334413 2.4710356 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 231.7491781007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321778 A.U. after 11 cycles Convg = 0.3120D-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= 2.78D+01 3.36D+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= 8.07D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 2.30D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03223 -0.95526 -0.87206 Alpha occ. eigenvalues -- -0.76462 -0.74758 -0.65467 -0.63082 -0.60690 Alpha occ. eigenvalues -- -0.57232 -0.52885 -0.50796 -0.50749 -0.50300 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28108 Alpha virt. eigenvalues -- 0.14415 0.20670 0.27995 0.28794 0.30962 Alpha virt. eigenvalues -- 0.32799 0.33102 0.34122 0.37747 0.38032 Alpha virt. eigenvalues -- 0.38460 0.38817 0.41873 0.53026 0.53987 Alpha virt. eigenvalues -- 0.57302 0.57371 0.88001 0.88830 0.89391 Alpha virt. eigenvalues -- 0.93597 0.97945 0.98267 1.06943 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09161 1.12154 1.14686 1.20029 Alpha virt. eigenvalues -- 1.26112 1.28960 1.29590 1.31537 1.33173 Alpha virt. eigenvalues -- 1.34301 1.38371 1.40628 1.41960 1.43376 Alpha virt. eigenvalues -- 1.45954 1.48808 1.61296 1.62728 1.67700 Alpha virt. eigenvalues -- 1.77763 1.95839 2.00029 2.28282 2.30768 Alpha virt. eigenvalues -- 2.75337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372808 0.438426 0.387640 0.397079 -0.112716 -0.042376 2 C 0.438426 5.303676 -0.044563 -0.049672 0.438406 0.407721 3 H 0.387640 -0.044563 0.471908 -0.024078 0.003387 -0.002386 4 H 0.397079 -0.049672 -0.024078 0.474287 0.000560 0.002272 5 C -0.112716 0.438406 0.003387 0.000560 5.373300 -0.042410 6 H -0.042376 0.407721 -0.002386 0.002272 -0.042410 0.468715 7 H 0.003382 -0.044507 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000567 -0.049672 -0.000042 0.001846 0.397089 0.002273 9 C 0.093382 -0.055711 -0.010529 -0.021000 -0.018457 0.000225 10 C -0.055658 -0.052640 0.001085 -0.006370 -0.055848 0.000009 11 H -0.010519 0.001084 -0.000289 -0.000566 0.000187 -0.000016 12 H -0.021031 -0.006378 -0.000566 0.000958 0.000461 0.000393 13 C -0.018444 -0.055820 0.000187 0.000459 0.093260 0.000213 14 H 0.000224 0.000009 -0.000016 0.000394 0.000215 0.000004 15 H 0.000187 0.001088 0.000000 -0.000011 -0.010563 -0.000016 16 H 0.000461 -0.006401 -0.000011 -0.000005 -0.021025 0.000399 7 8 9 10 11 12 1 C 0.003382 0.000567 0.093382 -0.055658 -0.010519 -0.021031 2 C -0.044507 -0.049672 -0.055711 -0.052640 0.001084 -0.006378 3 H -0.000062 -0.000042 -0.010529 0.001085 -0.000289 -0.000566 4 H -0.000042 0.001846 -0.021000 -0.006370 -0.000566 0.000958 5 C 0.387631 0.397089 -0.018457 -0.055848 0.000187 0.000461 6 H -0.002379 0.002273 0.000225 0.000009 -0.000016 0.000393 7 H 0.471771 -0.024063 0.000187 0.001088 0.000000 -0.000011 8 H -0.024063 0.474286 0.000462 -0.006406 -0.000011 -0.000005 9 C 0.000187 0.000462 5.372827 0.438443 0.387647 0.397073 10 C 0.001088 -0.006406 0.438443 5.303579 -0.044552 -0.049671 11 H 0.000000 -0.000011 0.387647 -0.044552 0.471895 -0.024085 12 H -0.000011 -0.000005 0.397073 -0.049671 -0.024085 0.474341 13 C -0.010567 -0.021032 -0.112696 0.438415 0.003386 0.000561 14 H -0.000016 0.000399 -0.042396 0.407721 -0.002387 0.002273 15 H -0.000293 -0.000563 0.003383 -0.044512 -0.000062 -0.000042 16 H -0.000563 0.000961 0.000564 -0.049656 -0.000042 0.001846 13 14 15 16 1 C -0.018444 0.000224 0.000187 0.000461 2 C -0.055820 0.000009 0.001088 -0.006401 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000459 0.000394 -0.000011 -0.000005 5 C 0.093260 0.000215 -0.010563 -0.021025 6 H 0.000213 0.000004 -0.000016 0.000399 7 H -0.010567 -0.000016 -0.000293 -0.000563 8 H -0.021032 0.000399 -0.000563 0.000961 9 C -0.112696 -0.042396 0.003383 0.000564 10 C 0.438415 0.407721 -0.044512 -0.049656 11 H 0.003386 -0.002387 -0.000062 -0.000042 12 H 0.000561 0.002273 -0.000042 0.001846 13 C 5.373277 -0.042423 0.387629 0.397081 14 H -0.042423 0.468771 -0.002380 0.002273 15 H 0.387629 -0.002380 0.471771 -0.024063 16 H 0.397081 0.002273 -0.024063 0.474265 Mulliken atomic charges: 1 1 C -0.433412 2 C -0.225046 3 H 0.218335 4 H 0.223888 5 C -0.433478 6 H 0.207360 7 H 0.218444 8 H 0.223909 9 C -0.433403 10 C -0.225026 11 H 0.218329 12 H 0.223883 13 C -0.433486 14 H 0.207336 15 H 0.218448 16 H 0.223918 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008811 2 C -0.017686 5 C 0.008875 9 C 0.008810 10 C -0.017690 13 C 0.008880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 C -0.212237 3 H 0.017855 4 H -0.009667 5 C 0.084099 6 H 0.027382 7 H 0.018013 8 H -0.009664 9 C 0.084211 10 C -0.212291 11 H 0.017870 12 H -0.009691 13 C 0.084186 14 H 0.027375 15 H 0.018011 16 H -0.009659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092398 2 C -0.184855 3 H 0.000000 4 H 0.000000 5 C 0.092447 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092389 10 C -0.184916 11 H 0.000000 12 H 0.000000 13 C 0.092538 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0023 Z= 0.0000 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6422 ZZ= -36.8779 XY= -0.0171 XZ= 2.0322 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4076 YY= 3.3216 ZZ= 2.0859 XY= -0.0171 XZ= 2.0322 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0181 ZZZ= -0.0010 XYY= -0.0005 XXY= -0.0028 XXZ= -0.0002 XZZ= 0.0021 YZZ= -0.0040 YYZ= 0.0006 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6759 YYYY= -308.3526 ZZZZ= -86.4624 XXXY= -0.1145 XXXZ= 13.2779 YYYX= -0.0328 YYYZ= 0.0207 ZZZX= 2.6598 ZZZY= 0.0073 XXYY= -111.5204 XXZZ= -73.4705 YYZZ= -68.8127 XXYZ= 0.0112 YYXZ= 4.0374 ZZXY= -0.0070 N-N= 2.317491781007D+02 E-N=-1.001839124473D+03 KE= 2.312266224898D+02 Exact polarizability: 64.169 -0.017 70.951 5.807 0.012 49.747 Approx polarizability: 63.872 -0.015 69.202 7.400 0.015 45.857 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030208 0.000040296 -0.000010743 2 6 0.000029946 -0.000044998 -0.000001450 3 1 -0.000015601 -0.000021882 -0.000050025 4 1 0.000002841 0.000027758 -0.000011996 5 6 -0.000037408 0.000045389 -0.000007467 6 1 -0.000042161 -0.000003300 0.000014430 7 1 0.000029261 -0.000000390 -0.000033461 8 1 0.000050937 -0.000021919 -0.000007506 9 6 0.000005242 0.000029621 0.000042904 10 6 0.000016644 -0.000059506 -0.000029803 11 1 0.000037477 -0.000024790 0.000029931 12 1 -0.000038648 0.000031410 0.000021784 13 6 0.000063351 0.000031908 -0.000001021 14 1 0.000016036 -0.000000540 -0.000003506 15 1 -0.000034329 -0.000002765 0.000039066 16 1 -0.000053380 -0.000026292 0.000008865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063351 RMS 0.000030720 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 0.3142 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 1.002562 -1.201186 -0.259146 2 6 0 1.412606 -0.003915 0.277201 3 1 0 1.305464 -2.123831 0.203351 4 1 0 0.815577 -1.276325 -1.313726 5 6 0 0.951661 1.211419 -0.254288 6 1 0 1.805468 0.001759 1.278759 7 1 0 1.296413 2.127248 0.195362 8 1 0 0.829299 1.281832 -1.320833 9 6 0 -0.997757 -1.204898 0.259105 10 6 0 -1.412672 -0.009247 -0.277118 11 1 0 -1.297472 -2.128743 -0.203059 12 1 0 -0.809965 -1.279253 1.313594 13 6 0 -0.956441 1.207919 0.254258 14 1 0 -1.805334 -0.005156 -1.278767 15 1 0 -1.304567 2.122357 -0.195628 16 1 0 -0.834381 1.279015 1.320788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374504 0.000000 3 H 1.075605 2.123906 0.000000 4 H 1.073662 2.122857 1.805486 0.000000 5 C 2.413147 1.404275 3.385041 2.707361 0.000000 6 H 2.111134 1.075867 2.434058 3.055219 2.131313 7 H 3.372150 2.135896 4.251096 3.754046 1.076931 8 H 2.706027 2.132395 3.761438 2.558204 1.075848 9 C 2.066367 2.693053 2.480398 2.401475 3.146806 10 C 2.693399 2.879149 3.477152 2.764985 2.660943 11 H 2.480657 3.477077 2.634477 2.534793 4.027146 12 H 2.401011 2.764130 2.533967 3.089532 3.430018 13 C 3.147232 2.661100 4.027328 3.430758 1.974711 14 H 3.217824 3.574378 4.045061 2.913120 3.182866 15 H 4.046334 3.482475 5.000156 4.158870 2.433889 16 H 3.467268 2.789970 4.172165 4.024027 2.382305 6 7 8 9 10 6 H 0.000000 7 H 2.439382 0.000000 8 H 3.057674 1.797713 0.000000 9 C 3.217730 4.046044 3.466723 0.000000 10 C 3.574535 3.482382 2.789742 1.374508 0.000000 11 H 4.045128 5.000043 4.171881 1.075600 2.123916 12 H 2.912506 4.158306 4.023251 1.073658 2.122860 13 C 3.183169 2.433924 2.382277 2.413176 1.404280 14 H 4.424803 4.042405 2.932473 2.111069 1.075872 15 H 4.042656 2.630208 2.554595 3.372171 2.135898 16 H 2.932908 2.554675 3.121859 2.706231 2.132450 11 12 13 14 15 11 H 0.000000 12 H 1.805418 0.000000 13 C 3.385078 2.707337 0.000000 14 H 2.434069 3.055228 2.131276 0.000000 15 H 4.251112 3.754109 1.076933 2.439317 0.000000 16 H 3.761566 2.558394 1.075844 3.057701 1.797727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5899899 4.0325889 2.4707001 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 231.7482510537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620553056 A.U. after 10 cycles Convg = 0.7796D-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 3.30D+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= 7.85D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.09D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.25D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 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 0.012516991 0.001291486 -0.002194623 2 6 0.000097514 -0.003599354 0.000354808 3 1 0.000046767 0.000067087 -0.000039817 4 1 -0.000494018 0.000187594 0.000488118 5 6 -0.012718350 0.002358019 0.001544487 6 1 0.000006941 -0.000136035 0.000000190 7 1 0.000025909 -0.000193574 -0.000199414 8 1 0.000451418 0.000046138 0.000243799 9 6 -0.012545465 0.001232766 0.002228352 10 6 -0.000039232 -0.003613568 -0.000385891 11 1 -0.000024656 0.000064077 0.000019008 12 1 0.000457000 0.000192777 -0.000478638 13 6 0.012737016 0.002391509 -0.001553727 14 1 -0.000033777 -0.000133414 0.000011159 15 1 -0.000029891 -0.000195777 0.000204762 16 1 -0.000454168 0.000040269 -0.000242573 ------------------------------------------------------------------- Cartesian Forces: Max 0.012737016 RMS 0.003805517 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 0.31412 # 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 1.025224 -1.198371 -0.262605 2 6 0 1.412601 -0.010484 0.277731 3 1 0 1.307663 -2.124974 0.203702 4 1 0 0.804043 -1.273027 -1.309725 5 6 0 0.928758 1.215251 -0.250944 6 1 0 1.806431 -0.001008 1.278840 7 1 0 1.297251 2.125944 0.192362 8 1 0 0.837806 1.283496 -1.321976 9 6 0 -1.020485 -1.202197 0.262611 10 6 0 -1.412592 -0.015843 -0.277689 11 1 0 -1.299421 -2.129907 -0.203615 12 1 0 -0.798909 -1.275961 1.309698 13 6 0 -0.933508 1.211796 0.250904 14 1 0 -1.806544 -0.007923 -1.278763 15 1 0 -1.305451 2.121020 -0.192544 16 1 0 -0.842846 1.280535 1.321928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361286 0.000000 3 H 1.075084 2.118386 0.000000 4 H 1.072826 2.117634 1.808288 0.000000 5 C 2.415578 1.419870 3.392253 2.707047 0.000000 6 H 2.102383 1.075830 2.432267 3.053438 2.142390 7 H 3.366314 2.141243 4.250946 3.748670 1.077808 8 H 2.705006 2.136314 3.763791 2.556776 1.077051 9 C 2.112059 2.709301 2.505047 2.409598 3.147594 10 C 2.709529 2.879276 3.475623 2.749379 2.645416 11 H 2.505037 3.475443 2.638715 2.526318 4.019590 12 H 2.409485 2.749029 2.526202 3.070968 3.409777 13 C 3.147893 2.645546 4.019840 3.410131 1.928704 14 H 3.235531 3.575692 4.046961 2.901140 3.167720 15 H 4.056516 3.486012 5.001384 4.149412 2.411539 16 H 3.485027 2.800735 4.180026 4.019767 2.369972 6 7 8 9 10 6 H 0.000000 7 H 2.442053 0.000000 8 H 3.058174 1.792771 0.000000 9 C 3.235279 4.056275 3.484656 0.000000 10 C 3.575628 3.485893 2.800554 1.361290 0.000000 11 H 4.046751 5.001177 4.179687 1.075089 2.118386 12 H 2.900734 4.149131 4.019373 1.072813 2.117617 13 C 3.167777 2.411510 2.369946 2.415588 1.419870 14 H 4.426621 4.043655 2.943165 2.102383 1.075830 15 H 4.043734 2.631014 2.563320 3.366326 2.141241 16 H 2.943277 2.563328 3.132862 2.705119 2.136348 11 12 13 14 15 11 H 0.000000 12 H 1.808273 0.000000 13 C 3.392264 2.707046 0.000000 14 H 2.432269 3.053421 2.142380 0.000000 15 H 4.250946 3.748706 1.077811 2.442001 0.000000 16 H 3.763888 2.556903 1.077050 3.058175 1.792775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5878119 4.0303064 2.4690716 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 231.7343455916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623975503 A.U. after 10 cycles Convg = 0.7254D-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= 2.52D+01 3.13D+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= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.16D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022679832 0.001946972 -0.003984518 2 6 0.000012931 -0.005643963 0.000742195 3 1 0.000347291 0.000018000 -0.000018571 4 1 -0.000837867 0.000269747 0.000673465 5 6 -0.022908307 0.003775639 0.003353256 6 1 0.000153644 -0.000217083 -0.000027121 7 1 -0.000085243 -0.000256996 -0.000254725 8 1 0.000534368 0.000128621 0.000232079 9 6 -0.022708107 0.001848101 0.003982659 10 6 0.000013772 -0.005653958 -0.000748403 11 1 -0.000344623 0.000019266 0.000018539 12 1 0.000833606 0.000270822 -0.000663567 13 6 0.022906882 0.003848282 -0.003356929 14 1 -0.000152840 -0.000218353 0.000027033 15 1 0.000087664 -0.000258557 0.000256682 16 1 -0.000533001 0.000123459 -0.000232074 ------------------------------------------------------------------- Cartesian Forces: Max 0.022908307 RMS 0.006829489 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 0.62813 # 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 1.048131 -1.196373 -0.266324 2 6 0 1.412539 -0.016068 0.278457 3 1 0 1.313478 -2.125819 0.203463 4 1 0 0.793708 -1.270306 -1.305175 5 6 0 0.905691 1.218873 -0.247277 6 1 0 1.808824 -0.003194 1.278506 7 1 0 1.296135 2.124403 0.189996 8 1 0 0.843092 1.285113 -1.321680 9 6 0 -1.043413 -1.200294 0.266336 10 6 0 -1.412506 -0.021433 -0.278420 11 1 0 -1.305219 -2.130778 -0.203386 12 1 0 -0.788623 -1.273212 1.305166 13 6 0 -0.910445 1.215492 0.247235 14 1 0 -1.808922 -0.010125 -1.278435 15 1 0 -1.304316 2.119476 -0.190167 16 1 0 -0.848126 1.282104 1.321631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350073 0.000000 3 H 1.074700 2.113407 0.000000 4 H 1.072105 2.112807 1.810539 0.000000 5 C 2.419517 1.434702 3.399474 2.706972 0.000000 6 H 2.094953 1.075781 2.430355 3.051465 2.153395 7 H 3.361143 2.145458 4.250279 3.743263 1.078721 8 H 2.704364 2.139575 3.765871 2.555950 1.078261 9 C 2.158309 2.726580 2.532881 2.418587 3.148837 10 C 2.726786 2.879413 3.477304 2.735195 2.629328 11 H 2.532850 3.477122 2.650118 2.521873 4.013753 12 H 2.418502 2.734896 2.521809 3.052485 3.389877 13 C 3.149104 2.629443 4.013990 3.390178 1.882260 14 H 3.254890 3.577955 4.052354 2.891792 3.153228 15 H 4.066283 3.487328 5.003031 4.139513 2.387149 16 H 3.501462 2.807858 4.187693 4.013792 2.354006 6 7 8 9 10 6 H 0.000000 7 H 2.444253 0.000000 8 H 3.058322 1.787406 0.000000 9 C 3.254657 4.066070 3.501135 0.000000 10 C 3.577893 3.487229 2.807700 1.350075 0.000000 11 H 4.052145 5.002835 4.187378 1.074700 2.113404 12 H 2.891434 4.139277 4.013458 1.072103 2.112800 13 C 3.153274 2.387130 2.353983 2.419519 1.434700 14 H 4.430133 4.043993 2.951727 2.094952 1.075781 15 H 4.044053 2.628097 2.566680 3.361151 2.145457 16 H 2.951818 2.566694 3.138044 2.704457 2.139602 11 12 13 14 15 11 H 0.000000 12 H 1.810531 0.000000 13 C 3.399476 2.706974 0.000000 14 H 2.430354 3.051458 2.153386 0.000000 15 H 4.250275 3.743300 1.078722 2.444208 0.000000 16 H 3.765950 2.556062 1.078261 3.058321 1.787409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5845476 4.0262784 2.4662441 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 231.7131479238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628967037 A.U. after 11 cycles Convg = 0.3464D-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= 2.44D+01 2.90D+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= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.09D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-14 2.58D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029231811 0.001669177 -0.005364740 2 6 -0.000093759 -0.006020430 0.001212265 3 1 0.000879376 -0.000032891 -0.000136323 4 1 -0.000929394 0.000302770 0.000775660 5 6 -0.029376053 0.004431541 0.004787166 6 1 0.000307426 -0.000205108 -0.000052995 7 1 -0.000285065 -0.000272936 -0.000264597 8 1 0.000357822 0.000146407 0.000300035 9 6 -0.029252571 0.001547861 0.005371411 10 6 0.000119010 -0.006027427 -0.001217785 11 1 -0.000878213 -0.000036680 0.000135400 12 1 0.000924699 0.000305199 -0.000774402 13 6 0.029371220 0.004529140 -0.004789048 14 1 -0.000306369 -0.000206871 0.000052543 15 1 0.000287221 -0.000272401 0.000265541 16 1 -0.000357162 0.000142651 -0.000300131 ------------------------------------------------------------------- Cartesian Forces: Max 0.029376053 RMS 0.008739398 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 0.94214 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071229 -1.195147 -0.270387 2 6 0 1.412390 -0.020544 0.279429 3 1 0 1.323857 -2.126627 0.201768 4 1 0 0.785174 -1.267923 -1.300464 5 6 0 0.882640 1.222145 -0.243288 6 1 0 1.812221 -0.004600 1.277969 7 1 0 1.292901 2.122844 0.188083 8 1 0 0.845139 1.286399 -1.320143 9 6 0 -1.066525 -1.199164 0.270403 10 6 0 -1.412339 -0.025914 -0.279396 11 1 0 -1.315587 -2.131631 -0.201698 12 1 0 -0.780126 -1.270804 1.300462 13 6 0 -0.887397 1.218843 0.243245 14 1 0 -1.812310 -0.011549 -1.277903 15 1 0 -1.301065 2.117924 -0.188246 16 1 0 -0.850167 1.283363 1.320093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341037 0.000000 3 H 1.074433 2.109373 0.000000 4 H 1.071533 2.108415 1.812251 0.000000 5 C 2.424789 1.448498 3.406908 2.706947 0.000000 6 H 2.088990 1.075733 2.428931 3.049447 2.164081 7 H 3.356843 2.148659 4.249605 3.737760 1.079654 8 H 2.703919 2.142080 3.767510 2.555101 1.079422 9 C 2.205099 2.744858 2.564922 2.429227 3.150534 10 C 2.745049 2.879480 3.482999 2.722908 2.612639 11 H 2.564880 3.482819 2.670107 2.523188 4.010205 12 H 2.429157 2.722642 2.523153 3.035620 3.370868 13 C 3.150775 2.612740 4.010428 3.371133 1.835690 14 H 3.275789 3.581069 4.061838 2.885465 3.139297 15 H 4.075656 3.486346 5.005851 4.129574 2.360936 16 H 3.516306 2.811107 4.195839 4.006335 2.334637 6 7 8 9 10 6 H 0.000000 7 H 2.446132 0.000000 8 H 3.058123 1.781818 0.000000 9 C 3.275569 4.075464 3.516009 0.000000 10 C 3.581009 3.486261 2.810965 1.341037 0.000000 11 H 4.061632 5.005666 4.195543 1.074433 2.109370 12 H 2.885141 4.129367 4.006038 1.071531 2.108410 13 C 3.139332 2.360924 2.334615 2.424785 1.448495 14 H 4.435060 4.043152 2.957784 2.088989 1.075732 15 H 4.043198 2.621127 2.564921 3.356850 2.148658 16 H 2.957860 2.564940 3.137662 2.703998 2.142104 11 12 13 14 15 11 H 0.000000 12 H 1.812243 0.000000 13 C 3.406904 2.706946 0.000000 14 H 2.428930 3.049441 2.164074 0.000000 15 H 4.249601 3.737795 1.079654 2.446094 0.000000 16 H 3.767579 2.555203 1.079422 3.058120 1.781822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804150 4.0201079 2.4622710 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 231.6810982054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634830547 A.U. after 11 cycles Convg = 0.3006D-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= 2.37D+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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.80D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.76D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.60D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 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 0.032427042 0.000940828 -0.006293495 2 6 -0.000271141 -0.005148017 0.001634773 3 1 0.001562371 -0.000066226 -0.000319266 4 1 -0.000780578 0.000267538 0.000795258 5 6 -0.032032199 0.004278721 0.005711223 6 1 0.000456907 -0.000114036 -0.000082372 7 1 -0.000569509 -0.000263221 -0.000221012 8 1 0.000004002 0.000121855 0.000400062 9 6 -0.032442745 0.000808224 0.006298817 10 6 0.000291584 -0.005153133 -0.001639240 11 1 -0.001561463 -0.000072745 0.000318752 12 1 0.000777083 0.000269777 -0.000794340 13 6 0.032026502 0.004388362 -0.005712575 14 1 -0.000455920 -0.000116268 0.000081836 15 1 0.000571618 -0.000261509 0.000221728 16 1 -0.000003554 0.000119850 -0.000400149 ------------------------------------------------------------------- Cartesian Forces: Max 0.032442745 RMS 0.009582344 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 1.25614 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094576 -1.194582 -0.274781 2 6 0 1.412115 -0.023895 0.280619 3 1 0 1.339712 -2.127350 0.198410 4 1 0 0.779038 -1.266131 -1.295844 5 6 0 0.859936 1.224933 -0.239042 6 1 0 1.816612 -0.004984 1.277190 7 1 0 1.287316 2.121392 0.186703 8 1 0 0.843876 1.287281 -1.317574 9 6 0 -1.089882 -1.198694 0.274801 10 6 0 -1.412051 -0.029268 -0.280588 11 1 0 -1.331435 -2.132420 -0.198343 12 1 0 -0.774014 -1.268994 1.295847 13 6 0 -0.864698 1.221709 0.238998 14 1 0 -1.816694 -0.011953 -1.277128 15 1 0 -1.295466 2.116490 -0.186862 16 1 0 -0.848901 1.284235 1.317524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334094 0.000000 3 H 1.074271 2.106305 0.000000 4 H 1.071099 2.104560 1.813518 0.000000 5 C 2.431128 1.461000 3.414579 2.707172 0.000000 6 H 2.084488 1.075699 2.428093 3.047549 2.174140 7 H 3.353475 2.150965 4.249080 3.732507 1.080532 8 H 2.703684 2.143898 3.768788 2.554327 1.080452 9 C 2.252535 2.764087 2.602146 2.442199 3.152744 10 C 2.764266 2.879392 3.493363 2.713199 2.595510 11 H 2.602097 3.493186 2.700456 2.531612 4.009437 12 H 2.442138 2.712955 2.531597 3.021398 3.353409 13 C 3.152964 2.595600 4.009646 3.353648 1.789663 14 H 3.298303 3.584959 4.076152 2.882904 3.125998 15 H 4.084510 3.482927 5.010267 4.120138 2.333100 16 H 3.529457 2.810439 4.204920 3.998030 2.312258 6 7 8 9 10 6 H 0.000000 7 H 2.447609 0.000000 8 H 3.057608 1.776297 0.000000 9 C 3.298095 4.084336 3.529185 0.000000 10 C 3.584902 3.482855 2.810311 1.334094 0.000000 11 H 4.075951 5.010092 4.204641 1.074270 2.106303 12 H 2.882605 4.119951 3.997760 1.071097 2.104557 13 C 3.126026 2.333093 2.312237 2.431119 1.460996 14 H 4.441340 4.040896 2.961128 2.084489 1.075699 15 H 4.040931 2.609662 2.557906 3.353482 2.150965 16 H 2.961194 2.557930 3.131971 2.703752 2.143919 11 12 13 14 15 11 H 0.000000 12 H 1.813512 0.000000 13 C 3.414570 2.707168 0.000000 14 H 2.428092 3.047545 2.174134 0.000000 15 H 4.249077 3.732538 1.080533 2.447576 0.000000 16 H 3.768848 2.554419 1.080452 3.057604 1.776301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758935 4.0110757 2.4570853 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 231.6361896331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640979400 A.U. after 11 cycles Convg = 0.2396D-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= 2.31D+01 2.62D+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= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.94D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 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 0.033101318 0.000240874 -0.006720144 2 6 -0.000476848 -0.003730042 0.001891840 3 1 0.002272753 -0.000069052 -0.000518067 4 1 -0.000477017 0.000174893 0.000741046 5 6 -0.031435776 0.003530941 0.006040160 6 1 0.000576236 0.000023773 -0.000115601 7 1 -0.000839840 -0.000225885 -0.000151804 8 1 -0.000369925 0.000072727 0.000467057 9 6 -0.033112498 0.000106483 0.006724514 10 6 0.000491242 -0.003733365 -0.001895589 11 1 -0.002272073 -0.000078358 0.000517816 12 1 0.000474487 0.000176207 -0.000740394 13 6 0.031431607 0.003640235 -0.006041194 14 1 -0.000575717 0.000021170 0.000115074 15 1 0.000841622 -0.000223072 0.000152419 16 1 0.000370428 0.000072472 -0.000467133 ------------------------------------------------------------------- Cartesian Forces: Max 0.033112498 RMS 0.009583393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033239829 Current lowest Hessian eigenvalue = 0.0004310008 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 1.57011 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118319 -1.194479 -0.279461 2 6 0 1.411707 -0.026206 0.281967 3 1 0 1.361793 -2.127822 0.193291 4 1 0 0.775753 -1.265195 -1.291513 5 6 0 0.838063 1.227119 -0.234690 6 1 0 1.821971 -0.004152 1.276101 7 1 0 1.279569 2.120133 0.185828 8 1 0 0.839677 1.287681 -1.314306 9 6 0 -1.113633 -1.198688 0.279484 10 6 0 -1.411634 -0.031580 -0.281939 11 1 0 -1.353511 -2.132982 -0.193225 12 1 0 -0.770748 -1.268048 1.291520 13 6 0 -0.842826 1.223972 0.234645 14 1 0 -1.822052 -0.011145 -1.276043 15 1 0 -1.287707 2.115257 -0.185982 16 1 0 -0.844697 1.284638 1.314254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328962 0.000000 3 H 1.074198 2.104078 0.000000 4 H 1.070795 2.101278 1.814445 0.000000 5 C 2.438173 1.472014 3.422439 2.707838 0.000000 6 H 2.081292 1.075688 2.427800 3.045889 2.183253 7 H 3.350992 2.152551 4.248757 3.727842 1.081313 8 H 2.703639 2.145135 3.769763 2.553778 1.081315 9 C 2.300880 2.784253 2.645459 2.458096 3.155635 10 C 2.784422 2.879110 3.508842 2.706604 2.578312 11 H 2.645405 3.508667 2.742681 2.548148 4.011857 12 H 2.458041 2.706378 2.548146 3.010603 3.338180 13 C 3.155836 2.578392 4.012054 3.338399 1.745185 14 H 3.322535 3.589543 4.095867 2.884696 3.113507 15 H 4.092928 3.477309 5.016714 4.111876 2.304357 16 H 3.541099 2.806295 4.215453 3.989678 2.287841 6 7 8 9 10 6 H 0.000000 7 H 2.448567 0.000000 8 H 3.056786 1.771125 0.000000 9 C 3.322338 4.092769 3.540849 0.000000 10 C 3.589491 3.477248 2.806178 1.328962 0.000000 11 H 4.095671 5.016551 4.215191 1.074198 2.104076 12 H 2.884417 4.111706 3.989429 1.070793 2.101276 13 C 3.113529 2.304354 2.287820 2.438160 1.472010 14 H 4.448864 4.037260 2.961961 2.081293 1.075687 15 H 4.037286 2.594065 2.546323 3.350999 2.152552 16 H 2.962019 2.546351 3.121931 2.703698 2.145153 11 12 13 14 15 11 H 0.000000 12 H 1.814439 0.000000 13 C 3.422427 2.707830 0.000000 14 H 2.427801 3.045886 2.183249 0.000000 15 H 4.248755 3.727870 1.081312 2.448539 0.000000 16 H 3.769816 2.553859 1.081314 3.056782 1.771128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5716402 3.9980051 2.4505011 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 231.5737594607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646984495 A.U. after 11 cycles Convg = 0.1850D-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= 2.26D+01 2.56D+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= 7.28D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.30D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.19D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032124092 -0.000171248 -0.006682472 2 6 -0.000616199 -0.002304516 0.001944796 3 1 0.002896265 -0.000028744 -0.000690321 4 1 -0.000111640 0.000048756 0.000640055 5 6 -0.028310423 0.002470215 0.005743285 6 1 0.000653489 0.000172141 -0.000150650 7 1 -0.001005545 -0.000176357 -0.000089076 8 1 -0.000641856 0.000011050 0.000473658 9 6 -0.032132243 -0.000301142 0.006686033 10 6 0.000625018 -0.002306510 -0.001947956 11 1 -0.002895945 -0.000040468 0.000690247 12 1 0.000110036 0.000048809 -0.000639556 13 6 0.028309044 0.002569461 -0.005744138 14 1 -0.000653554 0.000169312 0.000150166 15 1 0.001006918 -0.000172861 0.000089646 16 1 0.000642543 0.000012103 -0.000473716 ------------------------------------------------------------------- Cartesian Forces: Max 0.032132243 RMS 0.008987692 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 1.88406 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142716 -1.194612 -0.284370 2 6 0 1.411226 -0.027618 0.283404 3 1 0 1.390689 -2.127757 0.186422 4 1 0 0.775683 -1.265347 -1.287605 5 6 0 0.817666 1.228610 -0.230467 6 1 0 1.828277 -0.001978 1.274633 7 1 0 1.270292 2.119077 0.185296 8 1 0 0.833300 1.287495 -1.310750 9 6 0 -1.138036 -1.198919 0.284395 10 6 0 -1.411148 -0.032993 -0.283378 11 1 0 -1.382406 -2.133033 -0.186357 12 1 0 -0.770689 -1.268203 1.287615 13 6 0 -0.822430 1.225535 0.230421 14 1 0 -1.828361 -0.008998 -1.274579 15 1 0 -1.278421 2.114235 -0.185444 16 1 0 -0.838313 1.284465 1.310698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325270 0.000000 3 H 1.074195 2.102478 0.000000 4 H 1.070606 2.098561 1.815142 0.000000 5 C 2.445520 1.481380 3.430358 2.709082 0.000000 6 H 2.079148 1.075697 2.427884 3.044522 2.191120 7 H 3.349238 2.153552 4.248541 3.724030 1.081970 8 H 2.703711 2.145891 3.770432 2.553597 1.082000 9 C 2.350605 2.805474 2.695698 2.477482 3.159549 10 C 2.805634 2.878727 3.529736 2.703590 2.561651 11 H 2.695642 3.529566 2.798044 2.573515 4.017825 12 H 2.477432 2.703377 2.573521 3.003837 3.325887 13 C 3.159734 2.561721 4.018009 3.326088 1.703626 14 H 3.348656 3.594800 4.121401 2.891302 3.102145 15 H 4.101238 3.470094 5.025626 4.105566 2.275948 16 H 3.551695 2.799521 4.227967 3.982173 2.262869 6 7 8 9 10 6 H 0.000000 7 H 2.448853 0.000000 8 H 3.055639 1.766534 0.000000 9 C 3.348470 4.101093 3.551465 0.000000 10 C 3.594751 3.470041 2.799416 1.325269 0.000000 11 H 4.121210 5.025473 4.227722 1.074195 2.102476 12 H 2.891042 4.105409 3.981944 1.070605 2.098559 13 C 3.102163 2.275948 2.262850 2.445505 1.481375 14 H 4.457526 4.032566 2.960851 2.079149 1.075696 15 H 4.032586 2.575540 2.531635 3.349245 2.153554 16 H 2.960902 2.531664 3.109066 2.703761 2.145907 11 12 13 14 15 11 H 0.000000 12 H 1.815137 0.000000 13 C 3.430343 2.709071 0.000000 14 H 2.427886 3.044521 2.191117 0.000000 15 H 4.248541 3.724054 1.081970 2.448830 0.000000 16 H 3.770478 2.553668 1.082000 3.055634 1.766537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5683711 3.9791550 2.4421395 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 231.4824420296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652557495 A.U. after 11 cycles Convg = 0.1610D-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= 2.23D+01 2.51D+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= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.24D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.55D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 0.030166392 -0.000256661 -0.006272847 2 6 -0.000573130 -0.001147304 0.001813122 3 1 0.003348701 0.000058745 -0.000808732 4 1 0.000246046 -0.000084081 0.000518746 5 6 -0.023408291 0.001341558 0.004880015 6 1 0.000686859 0.000301397 -0.000182042 7 1 -0.001016664 -0.000131390 -0.000055068 8 1 -0.000753140 -0.000055663 0.000418051 9 6 -0.030173031 -0.000378303 0.006275736 10 6 0.000577697 -0.001148827 -0.001815763 11 1 -0.003348912 0.000045291 0.000808770 12 1 -0.000246807 -0.000085327 -0.000518358 13 6 0.023410037 0.001423831 -0.004880762 14 1 -0.000687472 0.000298495 0.000181615 15 1 0.001017663 -0.000127805 0.000055609 16 1 0.000754055 -0.000053957 -0.000418091 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173031 RMS 0.008018074 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.19795 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168073 -1.194758 -0.289442 2 6 0 1.410844 -0.028283 0.284851 3 1 0 1.426737 -2.126765 0.177938 4 1 0 0.779170 -1.266769 -1.284218 5 6 0 0.799579 1.229339 -0.226690 6 1 0 1.835508 0.001584 1.272748 7 1 0 1.260520 2.118159 0.184813 8 1 0 0.825791 1.286575 -1.307373 9 6 0 -1.163398 -1.199167 0.289470 10 6 0 -1.410763 -0.033660 -0.284827 11 1 0 -1.418459 -2.132185 -0.177871 12 1 0 -0.774180 -1.269642 1.284230 13 6 0 -0.804339 1.226327 0.226644 14 1 0 -1.835600 -0.005466 -1.272698 15 1 0 -1.268640 2.113350 -0.184956 16 1 0 -0.830794 1.283562 1.307321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322655 0.000000 3 H 1.074238 2.101264 0.000000 4 H 1.070518 2.096387 1.815718 0.000000 5 C 2.452749 1.488937 3.438093 2.710967 0.000000 6 H 2.077774 1.075719 2.428080 3.043459 2.197463 7 H 3.347967 2.154023 4.248182 3.721221 1.082497 8 H 2.703767 2.146233 3.770699 2.553875 1.082515 9 C 2.402273 2.828023 2.753485 2.500927 3.165019 10 C 2.828173 2.878546 3.556212 2.704652 2.546401 11 H 2.753428 3.556048 2.867364 2.608164 4.027645 12 H 2.500880 2.704453 2.608176 3.001638 3.317304 13 C 3.165187 2.546463 4.027816 3.317489 1.666756 14 H 3.376871 3.600816 4.152962 2.903109 3.092417 15 H 4.109997 3.462217 5.037393 4.102086 2.249611 16 H 3.561909 2.791294 4.242910 3.976461 2.239251 6 7 8 9 10 6 H 0.000000 7 H 2.448285 0.000000 8 H 3.054137 1.762708 0.000000 9 C 3.376696 4.109864 3.561699 0.000000 10 C 3.600772 3.462172 2.791199 1.322654 0.000000 11 H 4.152778 5.037250 4.242683 1.074238 2.101263 12 H 2.902864 4.101940 3.976250 1.070516 2.096385 13 C 3.092430 2.249612 2.239233 2.452732 1.488932 14 H 4.467256 4.027415 2.958644 2.077775 1.075718 15 H 4.027430 2.556052 2.515953 3.347974 2.154026 16 H 2.958687 2.515982 3.095304 2.703810 2.146246 11 12 13 14 15 11 H 0.000000 12 H 1.815714 0.000000 13 C 3.438078 2.710952 0.000000 14 H 2.428083 3.043458 2.197461 0.000000 15 H 4.248184 3.721241 1.082497 2.448266 0.000000 16 H 3.770739 2.553936 1.082515 3.054132 1.762710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667726 3.9522934 2.4314164 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 231.3415138552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657533212 A.U. after 11 cycles Convg = 0.1697D-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= 2.20D+01 2.48D+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= 7.16D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.46D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.70D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 0.027683951 -0.000107801 -0.005601072 2 6 -0.000251401 -0.000344679 0.001545971 3 1 0.003577774 0.000184842 -0.000861049 4 1 0.000554178 -0.000199777 0.000395677 5 6 -0.017586364 0.000331144 0.003623980 6 1 0.000681121 0.000391991 -0.000202406 7 1 -0.000877037 -0.000100552 -0.000057633 8 1 -0.000708918 -0.000121801 0.000316508 9 6 -0.027690155 -0.000219168 0.005603403 10 6 0.000253214 -0.000346921 -0.001548139 11 1 -0.003578649 0.000170551 0.000861148 12 1 -0.000554238 -0.000202178 -0.000395377 13 6 0.017590873 0.000392715 -0.003624660 14 1 -0.000682152 0.000389156 0.000202044 15 1 0.000877756 -0.000097455 0.000058136 16 1 0.000710047 -0.000120067 -0.000316532 ------------------------------------------------------------------- Cartesian Forces: Max 0.027690155 RMS 0.006890003 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 2.51175 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194573 -1.194734 -0.294577 2 6 0 1.410883 -0.028354 0.286218 3 1 0 1.469629 -2.124430 0.168170 4 1 0 0.786527 -1.269534 -1.281441 5 6 0 0.784704 1.229279 -0.223707 6 1 0 1.843595 0.006457 1.270483 7 1 0 1.251535 2.117266 0.183990 8 1 0 0.818324 1.284746 -1.304641 9 6 0 -1.189905 -1.199249 0.294607 10 6 0 -1.410800 -0.033735 -0.286197 11 1 0 -1.461362 -2.130021 -0.168102 12 1 0 -0.781536 -1.272438 1.281456 13 6 0 -0.789459 1.226318 0.223661 14 1 0 -1.843700 -0.000626 -1.270437 15 1 0 -1.259649 2.112489 -0.184127 16 1 0 -0.823311 1.281751 1.304589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320815 0.000000 3 H 1.074302 2.100219 0.000000 4 H 1.070512 2.094732 1.816272 0.000000 5 C 2.459441 1.494578 3.445294 2.713460 0.000000 6 H 2.076897 1.075745 2.428091 3.042673 2.202077 7 H 3.346881 2.153956 4.247328 3.719426 1.082898 8 H 2.703629 2.146204 3.770391 2.554583 1.082878 9 C 2.456194 2.852220 2.818699 2.528863 3.172614 10 C 2.852360 2.879164 3.588081 2.710343 2.533643 11 H 2.818643 3.587924 2.950223 2.651975 4.041386 12 H 2.528818 2.710155 2.651987 3.004541 3.313187 13 C 3.172766 2.533697 4.041543 3.313358 1.636502 14 H 3.407242 3.607804 4.190260 2.920333 3.084934 15 H 4.119845 3.454877 5.052183 4.102318 2.227332 16 H 3.572417 2.782998 4.260409 3.973434 2.219044 6 7 8 9 10 6 H 0.000000 7 H 2.446736 0.000000 8 H 3.052289 1.759768 0.000000 9 C 3.407078 4.119725 3.572227 0.000000 10 C 3.607763 3.454838 2.782914 1.320815 0.000000 11 H 4.190084 5.052051 4.260202 1.074302 2.100219 12 H 2.920103 4.102182 3.973240 1.070511 2.094730 13 C 3.084943 2.227334 2.219028 2.459424 1.494574 14 H 4.477998 4.022599 2.956302 2.076898 1.075745 15 H 4.022608 2.538026 2.501735 3.346888 2.153959 16 H 2.956336 2.501762 3.082702 2.703667 2.146216 11 12 13 14 15 11 H 0.000000 12 H 1.816268 0.000000 13 C 3.445278 2.713443 0.000000 14 H 2.428095 3.042672 2.202077 0.000000 15 H 4.247333 3.719443 1.082898 2.446720 0.000000 16 H 3.770426 2.554635 1.082878 3.052284 1.759770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674087 3.9153000 2.4177024 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 231.1240960214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661865293 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 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= 7.10D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.55D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 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 0.024985798 0.000138418 -0.004778247 2 6 0.000371099 0.000124802 0.001204147 3 1 0.003566324 0.000326240 -0.000847501 4 1 0.000790725 -0.000280304 0.000281847 5 6 -0.011884246 -0.000439695 0.002261348 6 1 0.000645925 0.000435603 -0.000205578 7 1 -0.000644356 -0.000084105 -0.000090278 8 1 -0.000564884 -0.000180977 0.000197767 9 6 -0.024992058 0.000038153 0.004780113 10 6 -0.000370748 0.000120597 -0.001205885 11 1 -0.003567892 0.000312070 0.000847628 12 1 -0.000790278 -0.000283610 -0.000281620 13 6 0.011890719 -0.000398651 -0.002261968 14 1 -0.000647199 0.000432939 0.000205283 15 1 0.000644895 -0.000081859 0.000090727 16 1 0.000566175 -0.000179621 -0.000197781 ------------------------------------------------------------------- Cartesian Forces: Max 0.024992058 RMS 0.005814152 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 = 0.31369 NET REACTION COORDINATE UP TO THIS POINT = 2.82544 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222079 -1.194418 -0.299604 2 6 0 1.411778 -0.027990 0.287409 3 1 0 1.517866 -2.120487 0.157728 4 1 0 0.797860 -1.273506 -1.279356 5 6 0 0.773596 1.228473 -0.221767 6 1 0 1.852371 0.012383 1.267984 7 1 0 1.244429 2.116304 0.182436 8 1 0 0.811860 1.281886 -1.302892 9 6 0 -1.217418 -1.199044 0.299636 10 6 0 -1.411696 -0.033376 -0.287389 11 1 0 -1.509619 -2.126269 -0.157657 12 1 0 -0.792861 -1.276457 1.279373 13 6 0 -0.778343 1.225550 0.221719 14 1 0 -1.852494 0.005264 -1.267941 15 1 0 -1.252537 2.111551 -0.182567 16 1 0 -0.816829 1.278906 1.302839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319516 0.000000 3 H 1.074358 2.099194 0.000000 4 H 1.070575 2.093551 1.816864 0.000000 5 C 2.465278 1.498410 3.451591 2.716428 0.000000 6 H 2.076287 1.075770 2.427694 3.042111 2.204991 7 H 3.345704 2.153374 4.245677 3.718476 1.083193 8 H 2.703137 2.145864 3.769349 2.555539 1.083120 9 C 2.512022 2.878226 2.889805 2.561270 3.182583 10 C 2.878356 2.881392 3.624429 2.721039 2.524296 11 H 2.889753 3.624282 3.043873 2.703677 4.058506 12 H 2.561226 2.720863 2.703688 3.012888 3.313892 13 C 3.182721 2.524342 4.058649 3.314049 1.614064 14 H 3.439464 3.616032 4.232100 2.942746 3.080108 15 H 4.131205 3.449215 5.069623 4.106785 2.210560 16 H 3.583616 2.775926 4.279947 3.973633 2.203728 6 7 8 9 10 6 H 0.000000 7 H 2.444277 0.000000 8 H 3.050197 1.757716 0.000000 9 C 3.439310 4.131096 3.583445 0.000000 10 C 3.615993 3.449182 2.775853 1.319516 0.000000 11 H 4.231933 5.069503 4.279760 1.074358 2.099194 12 H 2.942531 4.106658 3.973455 1.070573 2.093550 13 C 3.080113 2.210563 2.203714 2.465261 1.498407 14 H 4.489653 4.018832 2.954618 2.076289 1.075769 15 H 4.018838 2.523507 2.491024 3.345712 2.153377 16 H 2.954644 2.491048 3.072860 2.703169 2.145874 11 12 13 14 15 11 H 0.000000 12 H 1.816860 0.000000 13 C 3.451577 2.716410 0.000000 14 H 2.427699 3.042111 2.204992 0.000000 15 H 4.245684 3.718491 1.083192 2.444265 0.000000 16 H 3.769380 2.555583 1.083120 3.050193 1.757718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705812 3.8674537 2.4007088 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 230.8105958450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665608124 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 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= 2.17D+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= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.33D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 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 0.022297010 0.000367267 -0.003916747 2 6 0.001190852 0.000347468 0.000851589 3 1 0.003345790 0.000447027 -0.000778512 4 1 0.000946806 -0.000317255 0.000184531 5 6 -0.007294156 -0.000934790 0.001098018 6 1 0.000594437 0.000436981 -0.000190500 7 1 -0.000407589 -0.000075914 -0.000136303 8 1 -0.000400019 -0.000226238 0.000093325 9 6 -0.022303347 0.000278028 0.003918221 10 6 -0.001191095 0.000340470 -0.000852948 11 1 -0.003347926 0.000433811 0.000778648 12 1 -0.000946068 -0.000321166 -0.000184367 13 6 0.007301676 -0.000910333 -0.001098571 14 1 -0.000595791 0.000434548 0.000190270 15 1 0.000408021 -0.000074543 0.000136681 16 1 0.000401399 -0.000225361 -0.000093336 ------------------------------------------------------------------- Cartesian Forces: Max 0.022303347 RMS 0.004934384 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 = 0.31367 NET REACTION COORDINATE UP TO THIS POINT = 3.13911 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250189 -1.193778 -0.304334 2 6 0 1.413915 -0.027331 0.288347 3 1 0 1.568980 -2.114987 0.147366 4 1 0 0.812875 -1.278327 -1.277982 5 6 0 0.765976 1.227037 -0.220870 6 1 0 1.861606 0.018995 1.265463 7 1 0 1.239510 2.115251 0.179909 8 1 0 0.806732 1.278009 -1.302184 9 6 0 -1.245537 -1.198516 0.304367 10 6 0 -1.413834 -0.032729 -0.288329 11 1 0 -1.560761 -2.120971 -0.147294 12 1 0 -0.807864 -1.281340 1.278002 13 6 0 -0.770712 1.224139 0.220822 14 1 0 -1.861750 0.011838 -1.265423 15 1 0 -1.247612 2.110515 -0.180035 16 1 0 -0.811679 1.275039 1.302132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318588 0.000000 3 H 1.074378 2.098149 0.000000 4 H 1.070693 2.092756 1.817502 0.000000 5 C 2.470177 1.500855 3.456811 2.719657 0.000000 6 H 2.075791 1.075792 2.426861 3.041709 2.206571 7 H 3.344290 2.152402 4.243174 3.718042 1.083413 8 H 2.702237 2.145314 3.767577 2.556457 1.083282 9 C 2.568888 2.905962 2.964131 2.597549 3.194583 10 C 2.906082 2.885958 3.663715 2.736633 2.518558 11 H 2.964084 3.663579 3.143587 2.760916 4.077778 12 H 2.597506 2.736468 2.760922 3.026526 3.318967 13 C 3.194707 2.518598 4.077906 3.319111 1.598909 14 H 3.472948 3.625702 4.276595 2.969562 3.077782 15 H 4.144009 3.445794 5.088738 4.115257 2.199258 16 H 3.595426 2.770776 4.300383 3.976913 2.193361 6 7 8 9 10 6 H 0.000000 7 H 2.441254 0.000000 8 H 3.048063 1.756380 0.000000 9 C 3.472805 4.143911 3.595273 0.000000 10 C 3.625666 3.445766 2.770713 1.318587 0.000000 11 H 4.276439 5.088630 4.300216 1.074378 2.098150 12 H 2.969360 4.115140 3.976751 1.070692 2.092754 13 C 3.077783 2.199261 2.193349 2.470161 1.500852 14 H 4.502090 4.016359 2.953868 2.075793 1.075792 15 H 4.016361 2.513038 2.484475 3.344299 2.152406 16 H 2.953886 2.484496 3.066223 2.702265 2.145323 11 12 13 14 15 11 H 0.000000 12 H 1.817499 0.000000 13 C 3.456797 2.719639 0.000000 14 H 2.426866 3.041709 2.206572 0.000000 15 H 4.243183 3.718055 1.083412 2.441245 0.000000 16 H 3.767604 2.556495 1.083282 3.048058 1.756381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762516 3.8102719 2.3807800 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 230.4035303452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668861292 A.U. after 10 cycles Convg = 0.9552D-08 -V/T = 2.0013 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 2.42D+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= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.12D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019766421 0.000529423 -0.003114149 2 6 0.002005845 0.000435913 0.000540808 3 1 0.002995145 0.000516524 -0.000672683 4 1 0.001026364 -0.000315627 0.000109196 5 6 -0.004249937 -0.001209079 0.000291504 6 1 0.000538521 0.000412282 -0.000163269 7 1 -0.000235286 -0.000069198 -0.000178869 8 1 -0.000273995 -0.000254180 0.000020854 9 6 -0.019772657 0.000450525 0.003115297 10 6 -0.002006296 0.000426088 -0.000541847 11 1 -0.002997598 0.000504770 0.000672819 12 1 -0.001025524 -0.000319844 -0.000109084 13 6 0.004257807 -0.001195569 -0.000291982 14 1 -0.000539846 0.000410093 0.000163098 15 1 0.000235643 -0.000068466 0.000179171 16 1 0.000275394 -0.000253655 -0.000020865 ------------------------------------------------------------------- Cartesian Forces: Max 0.019772657 RMS 0.004264599 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 3.45291 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278537 -1.192840 -0.308635 2 6 0 1.417464 -0.026467 0.289007 3 1 0 1.620656 -2.108250 0.137705 4 1 0 0.830998 -1.283571 -1.277249 5 6 0 0.760899 1.225084 -0.220828 6 1 0 1.871111 0.026014 1.263090 7 1 0 1.236259 2.114158 0.176347 8 1 0 0.802615 1.273217 -1.302352 9 6 0 -1.273894 -1.197692 0.308671 10 6 0 -1.417384 -0.031881 -0.288991 11 1 0 -1.612472 -2.114436 -0.137630 12 1 0 -0.825973 -1.286659 1.277270 13 6 0 -0.765623 1.222202 0.220779 14 1 0 -1.871277 0.018818 -1.263052 15 1 0 -1.244355 2.109431 -0.176469 16 1 0 -0.807536 1.270254 1.302300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317917 0.000000 3 H 1.074355 2.097141 0.000000 4 H 1.070857 2.092227 1.818171 0.000000 5 C 2.474271 1.502461 3.461046 2.722919 0.000000 6 H 2.075348 1.075819 2.425758 3.041409 2.207341 7 H 3.342638 2.151232 4.240045 3.717760 1.083590 8 H 2.701002 2.144677 3.765272 2.557069 1.083398 9 C 2.626022 2.935228 3.039204 2.636870 3.207895 10 C 2.935337 2.893177 3.704466 2.756557 2.515855 11 H 3.039163 3.704342 3.244837 2.821279 4.097829 12 H 2.636827 2.756403 2.821278 3.044852 3.327358 13 C 3.208006 2.515889 4.097943 3.327490 1.589118 14 H 3.507186 3.636861 4.322052 2.999785 3.077281 15 H 4.157818 3.444417 5.108407 4.126896 2.192050 16 H 3.607443 2.767467 4.320496 3.982573 2.186767 6 7 8 9 10 6 H 0.000000 7 H 2.438112 0.000000 8 H 3.046095 1.755500 0.000000 9 C 3.507054 4.157730 3.607308 0.000000 10 C 3.636827 3.444393 2.767414 1.317917 0.000000 11 H 4.321908 5.108312 4.320349 1.074355 2.097142 12 H 2.999595 4.126788 3.982425 1.070856 2.092226 13 C 3.077279 2.192052 2.186757 2.474257 1.502458 14 H 4.515187 4.014860 2.953770 2.075350 1.075818 15 H 4.014858 2.505583 2.481321 3.342648 2.151236 16 H 2.953781 2.481338 3.062157 2.701027 2.144685 11 12 13 14 15 11 H 0.000000 12 H 1.818169 0.000000 13 C 3.461035 2.722902 0.000000 14 H 2.425763 3.041409 2.207342 0.000000 15 H 4.240055 3.717772 1.083589 2.438105 0.000000 16 H 3.765295 2.557102 1.083398 3.046090 1.755501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842032 3.7466027 2.3586888 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 229.9250443795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671712914 A.U. after 10 cycles Convg = 0.8822D-08 -V/T = 2.0013 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= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.95D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 0.017458376 0.000631925 -0.002423309 2 6 0.002636915 0.000475470 0.000296625 3 1 0.002601991 0.000531432 -0.000552370 4 1 0.001044719 -0.000289959 0.000056998 5 6 -0.002514380 -0.001354012 -0.000197013 6 1 0.000483419 0.000379005 -0.000133077 7 1 -0.000140512 -0.000061352 -0.000210517 8 1 -0.000202064 -0.000267643 -0.000022013 9 6 -0.017464361 0.000562420 0.002424190 10 6 -0.002637510 0.000463488 -0.000297404 11 1 -0.002604502 0.000521290 0.000552499 12 1 -0.001043899 -0.000294237 -0.000056924 13 6 0.002522238 -0.001346630 0.000196610 14 1 -0.000484672 0.000377054 0.000132955 15 1 0.000140809 -0.000060968 0.000210748 16 1 0.000203434 -0.000267284 0.000022001 ------------------------------------------------------------------- Cartesian Forces: Max 0.017464361 RMS 0.003740062 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.76685 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306919 -1.191642 -0.312453 2 6 0 1.422360 -0.025421 0.289405 3 1 0 1.671461 -2.100636 0.129101 4 1 0 0.851631 -1.288919 -1.277029 5 6 0 0.757372 1.222673 -0.221440 6 1 0 1.880742 0.033335 1.260947 7 1 0 1.233891 2.113081 0.171761 8 1 0 0.798928 1.267596 -1.303201 9 6 0 -1.302286 -1.196606 0.312490 10 6 0 -1.422282 -0.030857 -0.289390 11 1 0 -1.663316 -2.107021 -0.129024 12 1 0 -0.846591 -1.292091 1.277051 13 6 0 -0.762083 1.219801 0.221391 14 1 0 -1.880932 0.026101 -1.260912 15 1 0 -1.241983 2.108361 -0.171879 16 1 0 -0.803822 1.264640 1.303148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317433 0.000000 3 H 1.074305 2.096251 0.000000 4 H 1.071054 2.091859 1.818848 0.000000 5 C 2.477741 1.503632 3.464509 2.726031 0.000000 6 H 2.074953 1.075853 2.424605 3.041175 2.207703 7 H 3.340807 2.150012 4.236591 3.717354 1.083745 8 H 2.699535 2.144052 3.762684 2.557192 1.083491 9 C 2.683008 2.965789 3.113531 2.678517 3.221829 10 C 2.965888 2.902933 3.745713 2.780078 2.515322 11 H 3.113497 3.745602 3.344759 2.883083 4.117661 12 H 2.678473 2.779934 2.883075 3.067131 3.337995 13 C 3.221927 2.515352 4.117761 3.338115 1.582672 14 H 3.541873 3.649367 4.367453 3.032564 3.077814 15 H 4.172131 3.444493 5.127807 4.140783 2.187309 16 H 3.619215 2.765469 4.339412 3.989800 2.182534 6 7 8 9 10 6 H 0.000000 7 H 2.435177 0.000000 8 H 3.044434 1.754865 0.000000 9 C 3.541750 4.172053 3.619096 0.000000 10 C 3.649333 3.444472 2.765424 1.317433 0.000000 11 H 4.367321 5.127723 4.339283 1.074305 2.096251 12 H 3.032385 4.140684 3.989666 1.071053 2.091858 13 C 3.077808 2.187310 2.182526 2.477729 1.503630 14 H 4.528799 4.013747 2.953769 2.074955 1.075852 15 H 4.013742 2.499612 2.480341 3.340817 2.150016 16 H 2.953773 2.480355 3.059718 2.699556 2.144058 11 12 13 14 15 11 H 0.000000 12 H 1.818846 0.000000 13 C 3.464499 2.726015 0.000000 14 H 2.424610 3.041175 2.207705 0.000000 15 H 4.236602 3.717365 1.083745 2.435171 0.000000 16 H 3.762704 2.557222 1.083491 3.044429 1.754866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942659 3.6791858 2.3352446 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 229.4024226108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674223996 A.U. after 10 cycles Convg = 0.8187D-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 2.41D+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= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 7.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.80D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015381264 0.000695989 -0.001852848 2 6 0.003009446 0.000502924 0.000118356 3 1 0.002225099 0.000510133 -0.000435793 4 1 0.001021304 -0.000254716 0.000023983 5 6 -0.001601723 -0.001433065 -0.000487260 6 1 0.000428810 0.000346966 -0.000105907 7 1 -0.000099133 -0.000053532 -0.000232807 8 1 -0.000170233 -0.000272745 -0.000046346 9 6 -0.015386923 0.000634908 0.001853516 10 6 -0.003010226 0.000489751 -0.000118930 11 1 -0.002227494 0.000501514 0.000435910 12 1 -0.001020566 -0.000258885 -0.000023935 13 6 0.001609420 -0.001428776 0.000486926 14 1 -0.000429983 0.000345246 0.000105822 15 1 0.000099382 -0.000053292 0.000232980 16 1 0.000171555 -0.000272418 0.000046333 ------------------------------------------------------------------- Cartesian Forces: Max 0.015386923 RMS 0.003302333 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 4.08086 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335242 -1.190205 -0.315779 2 6 0 1.428394 -0.024189 0.289572 3 1 0 1.720754 -2.092413 0.121716 4 1 0 0.874295 -1.294193 -1.277203 5 6 0 0.754695 1.219821 -0.222595 6 1 0 1.890339 0.040968 1.259061 7 1 0 1.231824 2.112048 0.166116 8 1 0 0.795170 1.261153 -1.304620 9 6 0 -1.330620 -1.195282 0.315817 10 6 0 -1.428319 -0.029651 -0.289557 11 1 0 -1.712651 -2.098989 -0.121637 12 1 0 -0.869239 -1.297458 1.277226 13 6 0 -0.759392 1.216956 0.222545 14 1 0 -1.890556 0.033695 -1.259027 15 1 0 -1.239911 2.107333 -0.166231 16 1 0 -0.800033 1.258205 1.304567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317088 0.000000 3 H 1.074244 2.095519 0.000000 4 H 1.071271 2.091583 1.819511 0.000000 5 C 2.480715 1.504575 3.467378 2.728878 0.000000 6 H 2.074618 1.075894 2.423557 3.040993 2.207869 7 H 3.338832 2.148812 4.233027 3.716649 1.083890 8 H 2.697896 2.143484 3.759993 2.556719 1.083571 9 C 2.739665 2.997383 3.186441 2.721975 3.235916 10 C 2.997473 2.914829 3.786924 2.806518 2.516191 11 H 3.186414 3.786826 3.442025 2.945389 4.136725 12 H 2.721930 2.806384 2.945373 3.092738 3.350122 13 C 3.236002 2.516215 4.136812 3.350231 1.578169 14 H 3.576790 3.662914 4.412295 3.067249 3.078708 15 H 4.186591 3.445431 5.146486 4.156262 2.183875 16 H 3.630377 2.764170 4.356621 3.997955 2.179651 6 7 8 9 10 6 H 0.000000 7 H 2.432600 0.000000 8 H 3.043141 1.754353 0.000000 9 C 3.576675 4.186522 3.630272 0.000000 10 C 3.662881 3.445414 2.764133 1.317088 0.000000 11 H 4.412174 5.146413 4.356509 1.074244 2.095519 12 H 3.067081 4.156172 3.997834 1.071270 2.091582 13 C 3.078699 2.183876 2.179644 2.480705 1.504574 14 H 4.542685 4.012461 2.953279 2.074620 1.075894 15 H 4.012454 2.493984 2.480626 3.338842 2.148815 16 H 2.953276 2.480638 3.058192 2.697915 2.143490 11 12 13 14 15 11 H 0.000000 12 H 1.819509 0.000000 13 C 3.467370 2.728864 0.000000 14 H 2.423561 3.040993 2.207871 0.000000 15 H 4.233039 3.716661 1.083890 2.432595 0.000000 16 H 3.760010 2.556746 1.083571 3.043136 1.754354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063581 3.6100661 2.3111022 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 228.8584824168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676437984 A.U. after 10 cycles Convg = 0.7647D-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= 2.14D+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= 6.68D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 0.013523364 0.000734545 -0.001390633 2 6 0.003137914 0.000524108 -0.000006551 3 1 0.001890035 0.000472225 -0.000332497 4 1 0.000973301 -0.000218946 0.000004248 5 6 -0.001124369 -0.001470400 -0.000677067 6 1 0.000373011 0.000318435 -0.000083216 7 1 -0.000083459 -0.000047342 -0.000250081 8 1 -0.000160325 -0.000274432 -0.000061109 9 6 -0.013528666 0.000680978 0.001391136 10 6 -0.003138903 0.000510666 0.000006132 11 1 -0.001892229 0.000464943 0.000332596 12 1 -0.000972660 -0.000222905 -0.000004215 13 6 0.001131821 -0.001467605 0.000676796 14 1 -0.000374108 0.000316946 0.000083156 15 1 0.000083673 -0.000047145 0.000250210 16 1 0.000161601 -0.000274071 0.000061097 ------------------------------------------------------------------- Cartesian Forces: Max 0.013528666 RMS 0.002920628 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 4.39491 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363461 -1.188543 -0.318624 2 6 0 1.435301 -0.022759 0.289537 3 1 0 1.768347 -2.083735 0.115610 4 1 0 0.898658 -1.299328 -1.277684 5 6 0 0.752460 1.216541 -0.224269 6 1 0 1.899690 0.048946 1.257446 7 1 0 1.229770 2.111059 0.159307 8 1 0 0.790992 1.253827 -1.306584 9 6 0 -1.358850 -1.193732 0.318663 10 6 0 -1.435229 -0.028250 -0.289523 11 1 0 -1.760287 -2.090496 -0.115529 12 1 0 -0.893587 -1.302691 1.277709 13 6 0 -0.757140 1.213681 0.224218 14 1 0 -1.899934 0.041636 -1.257414 15 1 0 -1.237852 2.106349 -0.159419 16 1 0 -0.795822 1.250889 1.306531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316842 0.000000 3 H 1.074179 2.094945 0.000000 4 H 1.071500 2.091362 1.820144 0.000000 5 C 2.483275 1.505368 3.469779 2.731420 0.000000 6 H 2.074347 1.075940 2.422678 3.040854 2.207916 7 H 3.336715 2.147645 4.229453 3.715551 1.084028 8 H 2.696101 2.142991 3.757284 2.555588 1.083643 9 C 2.795915 3.029737 3.257714 2.766915 3.249895 10 C 3.029818 2.928359 3.827800 2.835336 2.517885 11 H 3.257694 3.827714 3.536203 3.007747 4.154782 12 H 2.766870 2.835212 3.007723 3.121248 3.363322 13 C 3.249971 2.517905 4.154857 3.363420 1.574814 14 H 3.611706 3.677091 4.456308 3.103339 3.079446 15 H 4.201010 3.446796 5.164269 4.172988 2.181124 16 H 3.640667 2.763035 4.371838 4.006624 2.177545 6 7 8 9 10 6 H 0.000000 7 H 2.430434 0.000000 8 H 3.042237 1.753913 0.000000 9 C 3.611599 4.200951 3.640576 0.000000 10 C 3.677059 3.446782 2.763005 1.316842 0.000000 11 H 4.456198 5.164207 4.371743 1.074179 2.094946 12 H 3.103181 4.172907 4.006515 1.071499 2.091362 13 C 3.079434 2.181125 2.177540 2.483267 1.505367 14 H 4.556503 4.010568 2.951764 2.074349 1.075940 15 H 4.010559 2.488125 2.481731 3.336725 2.147649 16 H 2.951755 2.481740 3.057182 2.696118 2.142995 11 12 13 14 15 11 H 0.000000 12 H 1.820142 0.000000 13 C 3.469772 2.731408 0.000000 14 H 2.422682 3.040855 2.207919 0.000000 15 H 4.229464 3.715563 1.084028 2.430429 0.000000 16 H 3.757300 2.555613 1.083643 3.042231 1.753913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204119 3.5406374 2.2867383 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 228.3092776736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678389689 A.U. after 10 cycles Convg = 0.7200D-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= 2.14D+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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.78D-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 0.011868879 0.000753098 -0.001019932 2 6 0.003077034 0.000535240 -0.000092804 3 1 0.001601761 0.000429541 -0.000245015 4 1 0.000913285 -0.000186554 -0.000007268 5 6 -0.000861831 -0.001471475 -0.000818521 6 1 0.000315425 0.000292449 -0.000064286 7 1 -0.000076699 -0.000043289 -0.000265153 8 1 -0.000160357 -0.000274861 -0.000070776 9 6 -0.011873809 0.000706212 0.001020308 10 6 -0.003078209 0.000522243 0.000092496 11 1 -0.001603728 0.000423396 0.000245095 12 1 -0.000912738 -0.000190251 0.000007292 13 6 0.000868953 -0.001469399 0.000818306 14 1 -0.000316444 0.000291193 0.000064242 15 1 0.000076889 -0.000043099 0.000265250 16 1 0.000161590 -0.000274443 0.000070765 ------------------------------------------------------------------- Cartesian Forces: Max 0.011873809 RMS 0.002581155 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 4.70897 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391551 -1.186668 -0.321007 2 6 0 1.442811 -0.021128 0.289324 3 1 0 1.814244 -2.074691 0.110812 4 1 0 0.924525 -1.304313 -1.278430 5 6 0 0.750436 1.212852 -0.226489 6 1 0 1.908527 0.057283 1.256130 7 1 0 1.227638 2.110100 0.151179 8 1 0 0.786159 1.245526 -1.309117 9 6 0 -1.386952 -1.191968 0.321047 10 6 0 -1.442743 -0.026650 -0.289311 11 1 0 -1.806228 -2.081630 -0.110730 12 1 0 -0.919439 -1.307781 1.278455 13 6 0 -0.755099 1.209998 0.226438 14 1 0 -1.908801 0.049938 -1.256099 15 1 0 -1.235716 2.105395 -0.151288 16 1 0 -0.790952 1.242601 1.309064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316668 0.000000 3 H 1.074115 2.094506 0.000000 4 H 1.071733 2.091180 1.820735 0.000000 5 C 2.485490 1.506038 3.471801 2.733680 0.000000 6 H 2.074136 1.075990 2.421974 3.040756 2.207866 7 H 3.334442 2.146512 4.225898 3.714010 1.084162 8 H 2.694147 2.142573 3.754597 2.553774 1.083710 9 C 2.851726 3.062586 3.327320 2.813160 3.263646 10 C 3.062658 2.943004 3.868144 2.866136 2.519990 11 H 3.327306 3.868070 3.627251 3.069976 4.171756 12 H 2.813115 2.866021 3.069945 3.152439 3.377414 13 C 3.263711 2.520006 4.171819 3.377502 1.572192 14 H 3.646356 3.691433 4.499284 3.140418 3.079612 15 H 4.215331 3.448296 5.181127 4.190847 2.178782 16 H 3.649904 2.761626 4.384893 4.015564 2.175934 6 7 8 9 10 6 H 0.000000 7 H 2.428700 0.000000 8 H 3.041731 1.753527 0.000000 9 C 3.646257 4.215280 3.649825 0.000000 10 C 3.691402 3.448285 2.761601 1.316668 0.000000 11 H 4.499184 5.181075 4.384811 1.074115 2.094506 12 H 3.140269 4.190775 4.015466 1.071733 2.091180 13 C 3.079597 2.178783 2.175929 2.485483 1.506037 14 H 4.569829 4.007736 2.948737 2.074137 1.075990 15 H 4.007724 2.481859 2.483531 3.334453 2.146515 16 H 2.948723 2.483538 3.056495 2.694163 2.142576 11 12 13 14 15 11 H 0.000000 12 H 1.820734 0.000000 13 C 3.471796 2.733670 0.000000 14 H 2.421977 3.040756 2.207868 0.000000 15 H 4.225909 3.714023 1.084162 2.428694 0.000000 16 H 3.754612 2.553799 1.083710 3.041725 1.753527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363198 3.4718421 2.2624894 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 227.7653168902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680109078 A.U. after 10 cycles Convg = 0.6676D-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= 2.13D+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= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.81D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010401200 0.000755342 -0.000725198 2 6 0.002887244 0.000533251 -0.000153035 3 1 0.001356580 0.000387370 -0.000172452 4 1 0.000849306 -0.000158400 -0.000013930 5 6 -0.000707560 -0.001439701 -0.000931701 6 1 0.000256897 0.000267696 -0.000048259 7 1 -0.000071932 -0.000041237 -0.000278562 8 1 -0.000164073 -0.000274187 -0.000076794 9 6 -0.010405752 0.000714378 0.000725480 10 6 -0.002888549 0.000521179 0.000152803 11 1 -0.001358322 0.000382181 0.000172513 12 1 -0.000848845 -0.000161818 0.000013951 13 6 0.000714266 -0.001437968 0.000931540 14 1 -0.000257836 0.000266673 0.000048224 15 1 0.000072109 -0.000041048 0.000278636 16 1 0.000165267 -0.000273711 0.000076785 ------------------------------------------------------------------- Cartesian Forces: Max 0.010405752 RMS 0.002277458 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.02304 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419496 -1.184590 -0.322952 2 6 0 1.450674 -0.019302 0.288946 3 1 0 1.858506 -2.065333 0.107342 4 1 0 0.951794 -1.309158 -1.279429 5 6 0 0.748490 1.208787 -0.229300 6 1 0 1.916557 0.065965 1.255150 7 1 0 1.225434 2.109158 0.141570 8 1 0 0.780504 1.236164 -1.312254 9 6 0 -1.414909 -1.190000 0.322993 10 6 0 -1.450611 -0.024856 -0.288934 11 1 0 -1.850534 -2.072442 -0.107259 12 1 0 -0.946694 -1.312735 1.279455 13 6 0 -0.753134 1.205937 0.229249 14 1 0 -1.916861 0.058588 -1.255120 15 1 0 -1.233508 2.104460 -0.141677 16 1 0 -0.785257 1.233256 1.312201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 H 1.074053 2.094171 0.000000 4 H 1.071966 2.091031 1.821280 0.000000 5 C 2.487423 1.506600 3.473517 2.735717 0.000000 6 H 2.073973 1.076042 2.421418 3.040694 2.207717 7 H 3.332000 2.145413 4.222361 3.712008 1.084292 8 H 2.692041 2.142234 3.751963 2.551290 1.083773 9 C 2.907082 3.095684 3.395285 2.860636 3.277118 10 C 3.095748 2.958282 3.907792 2.898631 2.522197 11 H 3.395276 3.907728 3.715250 3.132033 4.187635 12 H 2.860592 2.898525 3.131996 3.186245 3.392353 13 C 3.277173 2.522209 4.187688 3.392431 1.570079 14 H 3.680449 3.705468 4.541006 3.178128 3.078857 15 H 4.229556 3.449729 5.197089 4.209847 2.176746 16 H 3.657956 2.759590 4.395664 4.024645 2.174674 6 7 8 9 10 6 H 0.000000 7 H 2.427416 0.000000 8 H 3.041636 1.753193 0.000000 9 C 3.680357 4.229512 3.657888 0.000000 10 C 3.705437 3.449720 2.759571 1.316544 0.000000 11 H 4.540916 5.197045 4.395595 1.074053 2.094171 12 H 3.177988 4.209783 4.024557 1.071965 2.091031 13 C 3.078840 2.176747 2.174670 2.487418 1.506599 14 H 4.582205 4.003698 2.943761 2.073974 1.076042 15 H 4.003685 2.475206 2.486048 3.332010 2.145415 16 H 2.943743 2.486053 3.056041 2.692056 2.142237 11 12 13 14 15 11 H 0.000000 12 H 1.821279 0.000000 13 C 3.473513 2.735710 0.000000 14 H 2.421420 3.040694 2.207719 0.000000 15 H 4.222371 3.712021 1.084292 2.427410 0.000000 16 H 3.751976 2.551314 1.083774 3.041630 1.753193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539371 3.4043360 2.2385980 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 227.2335150896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681622749 A.U. after 10 cycles Convg = 0.6457D-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= 2.13D+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= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009103259 0.000745436 -0.000493483 2 6 0.002620336 0.000517737 -0.000196302 3 1 0.001148667 0.000347707 -0.000113050 4 1 0.000785857 -0.000134009 -0.000017557 5 6 -0.000611706 -0.001381149 -0.001021023 6 1 0.000199258 0.000243375 -0.000034832 7 1 -0.000067383 -0.000040995 -0.000289469 8 1 -0.000168255 -0.000271785 -0.000079238 9 6 -0.009107437 0.000709703 0.000493695 10 6 -0.002621704 0.000506868 0.000196115 11 1 -0.001150198 0.000343321 0.000113093 12 1 -0.000785472 -0.000137150 0.000017578 13 6 0.000617928 -0.001379571 0.001020915 14 1 -0.000200112 0.000242579 0.000034799 15 1 0.000067554 -0.000040806 0.000289527 16 1 0.000169408 -0.000271260 0.000079231 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107437 RMS 0.002005879 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.33712 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447281 -1.182320 -0.324485 2 6 0 1.458669 -0.017295 0.288410 3 1 0 1.901197 -2.055696 0.105211 4 1 0 0.980423 -1.313870 -1.280695 5 6 0 0.746531 1.204381 -0.232740 6 1 0 1.923491 0.074949 1.254545 7 1 0 1.223189 2.108217 0.130358 8 1 0 0.773913 1.225685 -1.316018 9 6 0 -1.442707 -1.187838 0.324527 10 6 0 -1.458612 -0.022883 -0.288399 11 1 0 -1.893269 -2.062970 -0.105127 12 1 0 -0.975309 -1.317561 1.280722 13 6 0 -0.751155 1.201536 0.232688 14 1 0 -1.923827 0.067544 -1.254516 15 1 0 -1.231259 2.103525 -0.130463 16 1 0 -0.778622 1.222798 1.315965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.073994 2.093912 0.000000 4 H 1.072194 2.090912 1.821776 0.000000 5 C 2.489138 1.507060 3.474991 2.737608 0.000000 6 H 2.073846 1.076098 2.420973 3.040664 2.207457 7 H 3.329374 2.144349 4.218826 3.709539 1.084418 8 H 2.689804 2.141980 3.749416 2.548182 1.083834 9 C 2.961973 3.128811 3.461643 2.909327 3.290292 10 C 3.128868 2.973763 3.946590 2.932608 2.524268 11 H 3.461638 3.946535 3.800298 3.193934 4.202428 12 H 2.909283 2.932511 3.193893 3.222694 3.408150 13 C 3.290339 2.524277 4.202473 3.408219 1.568341 14 H 3.713689 3.718749 4.581245 3.216155 3.076887 15 H 4.243701 3.450948 5.212191 4.230030 2.174988 16 H 3.664739 2.756659 4.404074 4.033803 2.173687 6 7 8 9 10 6 H 0.000000 7 H 2.426602 0.000000 8 H 3.041960 1.752916 0.000000 9 C 3.713604 4.243664 3.664681 0.000000 10 C 3.718719 3.450942 2.756645 1.316454 0.000000 11 H 4.581164 5.212155 4.404017 1.073994 2.093912 12 H 3.216024 4.229974 4.033725 1.072193 2.090912 13 C 3.076869 2.174988 2.173685 2.489134 1.507060 14 H 4.593180 3.998240 2.936472 2.073847 1.076097 15 H 3.998226 2.468271 2.489349 3.329384 2.144351 16 H 2.936451 2.489353 3.055767 2.689819 2.141983 11 12 13 14 15 11 H 0.000000 12 H 1.821775 0.000000 13 C 3.474988 2.737603 0.000000 14 H 2.420975 3.040664 2.207459 0.000000 15 H 4.218835 3.709553 1.084418 2.426595 0.000000 16 H 3.749428 2.548205 1.083834 3.041954 1.752916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731087 3.3385853 2.2152453 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 226.7186540245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682954593 A.U. after 10 cycles Convg = 0.6120D-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= 2.12D+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= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.76D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 0.007958077 0.000727656 -0.000314486 2 6 0.002316620 0.000489891 -0.000228017 3 1 0.000972501 0.000311297 -0.000065322 4 1 0.000724976 -0.000112515 -0.000018895 5 6 -0.000548885 -0.001303293 -0.001084838 6 1 0.000144741 0.000219154 -0.000024174 7 1 -0.000063136 -0.000042439 -0.000296599 8 1 -0.000171002 -0.000266967 -0.000077803 9 6 -0.007961902 0.000696532 0.000314646 10 6 -0.002317986 0.000480347 0.000227855 11 1 -0.000973842 0.000307586 0.000065350 12 1 -0.000724659 -0.000115389 0.000018918 13 6 0.000554584 -0.001301777 0.001084779 14 1 -0.000145506 0.000218571 0.000024142 15 1 0.000063307 -0.000042250 0.000296647 16 1 0.000172110 -0.000266405 0.000077798 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961902 RMS 0.001763737 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.65119 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474891 -1.179861 -0.325641 2 6 0 1.466610 -0.015131 0.287715 3 1 0 1.942380 -2.045805 0.104405 4 1 0 1.010378 -1.318439 -1.282249 5 6 0 0.744496 1.199671 -0.236826 6 1 0 1.929088 0.084168 1.254341 7 1 0 1.220930 2.107251 0.117484 8 1 0 0.766324 1.214071 -1.320402 9 6 0 -1.470329 -1.185488 0.325684 10 6 0 -1.466560 -0.020750 -0.287704 11 1 0 -1.934497 -2.053237 -0.104320 12 1 0 -1.005251 -1.322249 1.282277 13 6 0 -0.749100 1.196832 0.236774 14 1 0 -1.929456 0.076740 -1.254314 15 1 0 -1.228997 2.102566 -0.117587 16 1 0 -0.770986 1.211209 1.320349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316386 0.000000 3 H 1.073939 2.093704 0.000000 4 H 1.072415 2.090824 1.822223 0.000000 5 C 2.490690 1.507426 3.476274 2.739431 0.000000 6 H 2.073743 1.076156 2.420601 3.040661 2.207076 7 H 3.326554 2.143325 4.215274 3.706607 1.084539 8 H 2.687476 2.141816 3.746995 2.544528 1.083892 9 C 3.016384 3.161770 3.526428 2.959228 3.303158 10 C 3.161820 2.989084 3.984403 2.967884 2.526022 11 H 3.526427 3.984356 3.882499 3.255723 4.216157 12 H 2.959186 2.967795 3.255679 3.261836 3.424817 13 C 3.303198 2.526029 4.216193 3.424877 1.566887 14 H 3.745805 3.730892 4.619787 3.254217 3.073480 15 H 4.257772 3.451840 5.226461 4.251413 2.173502 16 H 3.670213 2.752649 4.410104 4.043006 2.172927 6 7 8 9 10 6 H 0.000000 7 H 2.426272 0.000000 8 H 3.042696 1.752699 0.000000 9 C 3.745726 4.257740 3.670163 0.000000 10 C 3.730863 3.451836 2.752639 1.316386 0.000000 11 H 4.619713 5.226431 4.410056 1.073939 2.093704 12 H 3.254095 4.251364 4.042937 1.072414 2.090824 13 C 3.073461 2.173502 2.172925 2.490688 1.507426 14 H 4.602365 3.991208 2.926623 2.073743 1.076156 15 H 3.991193 2.461183 2.493490 3.326564 2.143326 16 H 2.926598 2.493492 3.055633 2.687489 2.141818 11 12 13 14 15 11 H 0.000000 12 H 1.822223 0.000000 13 C 3.476272 2.739427 0.000000 14 H 2.420602 3.040661 2.207077 0.000000 15 H 4.215283 3.706621 1.084539 2.426265 0.000000 16 H 3.747006 2.544551 1.083892 3.042691 1.752699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936955 3.2749100 2.1925649 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 226.2241137063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684126050 A.U. after 10 cycles Convg = 0.5587D-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= 2.12D+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= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.72D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 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 0.006949332 0.000705572 -0.000180129 2 6 0.002006047 0.000451424 -0.000250785 3 1 0.000823366 0.000278451 -0.000028250 4 1 0.000667202 -0.000093090 -0.000018139 5 6 -0.000504284 -0.001213139 -0.001119873 6 1 0.000095497 0.000194975 -0.000016618 7 1 -0.000059640 -0.000045403 -0.000298734 8 1 -0.000171045 -0.000259198 -0.000072306 9 6 -0.006952835 0.000678496 0.000180251 10 6 -0.002007352 0.000443210 0.000250635 11 1 -0.000824538 0.000275309 0.000028266 12 1 -0.000666947 -0.000095713 0.000018162 13 6 0.000509449 -0.001211646 0.001119857 14 1 -0.000096173 0.000194582 0.000016585 15 1 0.000059820 -0.000045214 0.000298774 16 1 0.000172101 -0.000258615 0.000072303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006952835 RMS 0.001548580 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.96526 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502308 -1.177214 -0.326463 2 6 0 1.474352 -0.012837 0.286863 3 1 0 1.982131 -2.035679 0.104864 4 1 0 1.041615 -1.322834 -1.284108 5 6 0 0.742348 1.194693 -0.241540 6 1 0 1.933184 0.093530 1.254544 7 1 0 1.218670 2.106229 0.102985 8 1 0 0.757744 1.201359 -1.325357 9 6 0 -1.497760 -1.182947 0.326506 10 6 0 -1.474310 -0.018488 -0.286853 11 1 0 -1.974291 -2.043265 -0.104778 12 1 0 -1.036476 -1.326766 1.284139 13 6 0 -0.746931 1.191861 0.241488 14 1 0 -1.933584 0.086085 -1.254519 15 1 0 -1.226732 2.101552 -0.103086 16 1 0 -0.762354 1.198527 1.325304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316330 0.000000 3 H 1.073888 2.093527 0.000000 4 H 1.072627 2.090767 1.822625 0.000000 5 C 2.492127 1.507704 3.477408 2.741250 0.000000 6 H 2.073651 1.076218 2.420267 3.040680 2.206563 7 H 3.323534 2.142342 4.211684 3.703222 1.084656 8 H 2.685102 2.141740 3.744739 2.540439 1.083947 9 C 3.070311 3.194398 3.589696 3.010328 3.315710 10 C 3.194443 3.003963 4.021130 3.004282 2.527337 11 H 3.589698 4.021090 3.961980 3.317459 4.228854 12 H 3.010287 3.004201 3.317414 3.303690 3.442334 13 C 3.315744 2.527342 4.228884 3.442388 1.565654 14 H 3.776582 3.741614 4.656461 3.292073 3.068509 15 H 4.271752 3.452327 5.239917 4.273948 2.172289 16 H 3.674395 2.747475 4.413815 4.052234 2.172359 6 7 8 9 10 6 H 0.000000 7 H 2.426433 0.000000 8 H 3.043818 1.752542 0.000000 9 C 3.776510 4.271725 3.674352 0.000000 10 C 3.741586 3.452323 2.747468 1.316330 0.000000 11 H 4.656395 5.239892 4.413775 1.073888 2.093527 12 H 3.291959 4.273905 4.052173 1.072626 2.090767 13 C 3.068490 2.172289 2.172358 2.492125 1.507704 14 H 4.609485 3.982525 2.914121 2.073651 1.076218 15 H 3.982510 2.454074 2.498487 3.323543 2.142343 16 H 2.914095 2.498489 3.055603 2.685115 2.141742 11 12 13 14 15 11 H 0.000000 12 H 1.822624 0.000000 13 C 3.477406 2.741248 0.000000 14 H 2.420267 3.040680 2.206564 0.000000 15 H 4.211692 3.703235 1.084656 2.426426 0.000000 16 H 3.744749 2.540461 1.083947 3.043813 1.752541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155917 3.2134958 2.1706431 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 225.7520585849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685156109 A.U. after 10 cycles Convg = 0.4778D-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= 2.11D+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= 6.19D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-15 1.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006061578 0.000681637 -0.000083941 2 6 0.001709815 0.000404095 -0.000265535 3 1 0.000697243 0.000249254 -0.000001063 4 1 0.000612273 -0.000075116 -0.000015379 5 6 -0.000468287 -0.001116331 -0.001123300 6 1 0.000053265 0.000170917 -0.000012345 7 1 -0.000057178 -0.000049563 -0.000294911 8 1 -0.000167536 -0.000248129 -0.000062956 9 6 -0.006064798 0.000658107 0.000084034 10 6 -0.001711009 0.000397131 0.000265391 11 1 -0.000698270 0.000246589 0.000001070 12 1 -0.000612076 -0.000077504 0.000015402 13 6 0.000472929 -0.001114858 0.001123319 14 1 -0.000053851 0.000170688 0.000012312 15 1 0.000057371 -0.000049373 0.000294947 16 1 0.000168530 -0.000247544 0.000062955 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064798 RMS 0.001357850 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 6.27934 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529526 -1.174372 -0.327008 2 6 0 1.481800 -0.010453 0.285860 3 1 0 2.020552 -2.025330 0.106464 4 1 0 1.074058 -1.326998 -1.286285 5 6 0 0.740065 1.189479 -0.246824 6 1 0 1.935720 0.102925 1.255133 7 1 0 1.216400 2.105111 0.087003 8 1 0 0.748251 1.187641 -1.330789 9 6 0 -1.524991 -1.180211 0.327052 10 6 0 -1.481765 -0.016134 -0.285851 11 1 0 -2.012756 -2.033064 -0.106379 12 1 0 -1.068907 -1.331057 1.286317 13 6 0 -0.744627 1.186654 0.246772 14 1 0 -1.936152 0.095470 -1.255110 15 1 0 -1.224459 2.100441 -0.087103 16 1 0 -0.752806 1.184843 1.330738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.073841 2.093362 0.000000 4 H 1.072827 2.090737 1.822983 0.000000 5 C 2.493485 1.507899 3.478427 2.743116 0.000000 6 H 2.073560 1.076284 2.419940 3.040715 2.205915 7 H 3.320310 2.141400 4.208038 3.699399 1.084766 8 H 2.682736 2.141747 3.742677 2.536049 1.083998 9 C 3.123765 3.226581 3.651543 3.062590 3.327949 10 C 3.226621 3.018213 4.056723 3.041622 2.528153 11 H 3.651546 4.056689 4.038927 3.379220 4.240581 12 H 3.062551 3.041548 3.379175 3.348222 3.460636 13 C 3.327978 2.528156 4.240606 3.460683 1.564594 14 H 3.805890 3.750761 4.691182 3.329528 3.061966 15 H 4.285602 3.452363 5.252575 4.297506 2.171340 16 H 3.677371 2.741162 4.415379 4.061476 2.171955 6 7 8 9 10 6 H 0.000000 7 H 2.427076 0.000000 8 H 3.045273 1.752441 0.000000 9 C 3.805824 4.285579 3.677335 0.000000 10 C 3.750735 3.452361 2.741157 1.316279 0.000000 11 H 4.691122 5.252555 4.415346 1.073841 2.093362 12 H 3.329424 4.297468 4.061422 1.072827 2.090738 13 C 3.061947 2.171340 2.171954 2.493484 1.507899 14 H 4.614409 3.972218 2.899066 2.073560 1.076284 15 H 3.972202 2.447065 2.504305 3.320319 2.141401 16 H 2.899040 2.504305 3.055635 2.682748 2.141749 11 12 13 14 15 11 H 0.000000 12 H 1.822982 0.000000 13 C 3.478426 2.743115 0.000000 14 H 2.419939 3.040715 2.205917 0.000000 15 H 4.208045 3.699413 1.084766 2.427068 0.000000 16 H 3.742686 2.536069 1.083998 3.045267 1.752440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387348 3.1543913 2.1495127 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 225.3033454736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686061224 A.U. after 9 cycles Convg = 0.8039D-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= 2.11D+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= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005280178 0.000657206 -0.000020456 2 6 0.001441559 0.000349618 -0.000272476 3 1 0.000590642 0.000223571 0.000017031 4 1 0.000559599 -0.000058212 -0.000010893 5 6 -0.000434425 -0.001017013 -0.001093869 6 1 0.000019160 0.000147125 -0.000011179 7 1 -0.000055703 -0.000054376 -0.000284549 8 1 -0.000160023 -0.000233616 -0.000050471 9 6 -0.005283154 0.000636779 0.000020527 10 6 -0.001442603 0.000343773 0.000272339 11 1 -0.000591546 0.000221309 -0.000017031 12 1 -0.000559457 -0.000060379 0.000010914 13 6 0.000438570 -0.001015579 0.001093913 14 1 -0.000019657 0.000147027 0.000011149 15 1 0.000055913 -0.000054184 0.000284581 16 1 0.000160948 -0.000233048 0.000050470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283154 RMS 0.001188783 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 6.59342 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556554 -1.171320 -0.327353 2 6 0 1.488909 -0.008025 0.284717 3 1 0 2.057789 -2.014760 0.109016 4 1 0 1.107603 -1.330853 -1.288783 5 6 0 0.737651 1.184056 -0.252576 6 1 0 1.936746 0.112227 1.256065 7 1 0 1.214097 2.103849 0.069793 8 1 0 0.738000 1.173069 -1.336565 9 6 0 -1.552034 -1.177263 0.327397 10 6 0 -1.488882 -0.013735 -0.284709 11 1 0 -2.050035 -2.022637 -0.108931 12 1 0 -1.102442 -1.335042 1.288818 13 6 0 -0.742191 1.181239 0.252525 14 1 0 -1.937210 0.104766 -1.256045 15 1 0 -1.222151 2.099187 -0.069891 16 1 0 -0.742498 1.170308 1.336514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.073799 2.093199 0.000000 4 H 1.073013 2.090735 1.823300 0.000000 5 C 2.494792 1.508021 3.479358 2.745060 0.000000 6 H 2.073463 1.076353 2.419596 3.040758 2.205140 7 H 3.316886 2.140497 4.204319 3.695166 1.084870 8 H 2.680430 2.141823 3.740829 2.531505 1.084045 9 C 3.176799 3.258262 3.712130 3.115974 3.339888 10 C 3.258298 3.031751 4.091209 3.079724 2.528475 11 H 3.712134 4.091179 4.113609 3.441119 4.251436 12 H 3.115938 3.079657 3.441076 3.395341 3.479610 13 C 3.339914 2.528476 4.251458 3.479652 1.563672 14 H 3.833700 3.758319 4.723960 3.366446 3.053964 15 H 4.299268 3.451947 5.264463 4.321878 2.170637 16 H 3.679309 2.733848 4.415089 4.070733 2.171690 6 7 8 9 10 6 H 0.000000 7 H 2.428173 0.000000 8 H 3.046984 1.752387 0.000000 9 C 3.833639 4.299249 3.679278 0.000000 10 C 3.758294 3.451946 2.733845 1.316230 0.000000 11 H 4.723905 5.264446 4.415061 1.073799 2.093199 12 H 3.366351 4.321845 4.070685 1.073013 2.090735 13 C 3.053945 2.170637 2.171690 2.494792 1.508021 14 H 4.617173 3.960418 2.881753 2.073463 1.076353 15 H 3.960404 2.440254 2.510846 3.316895 2.140498 16 H 2.881728 2.510846 3.055689 2.680440 2.141824 11 12 13 14 15 11 H 0.000000 12 H 1.823300 0.000000 13 C 3.479358 2.745060 0.000000 14 H 2.419596 3.040758 2.205141 0.000000 15 H 4.204326 3.695179 1.084870 2.428165 0.000000 16 H 3.740837 2.531523 1.084045 3.046979 1.752387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631108 3.0975087 2.1291476 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 224.8773972389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686855287 A.U. after 9 cycles Convg = 0.6165D-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= 2.10D+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= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004591251 0.000632867 0.000015253 2 6 0.001208304 0.000289611 -0.000271708 3 1 0.000500393 0.000201019 0.000027061 4 1 0.000508648 -0.000042172 -0.000005273 5 6 -0.000398469 -0.000918040 -0.001032651 6 1 -0.000006502 0.000123752 -0.000012505 7 1 -0.000054863 -0.000059090 -0.000267548 8 1 -0.000148490 -0.000215759 -0.000036046 9 6 -0.004594020 0.000615157 -0.000015199 10 6 -0.001209167 0.000284731 0.000271580 11 1 -0.000501194 0.000199099 -0.000027065 12 1 -0.000508559 -0.000044130 0.000005290 13 6 0.000402151 -0.000916677 0.001032710 14 1 0.000006091 0.000123753 0.000012479 15 1 0.000055090 -0.000058896 0.000267576 16 1 0.000149335 -0.000215226 0.000036047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594020 RMS 0.001038492 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 6.90750 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583426 -1.168038 -0.327591 2 6 0 1.495681 -0.005607 0.283455 3 1 0 2.094025 -2.003968 0.112265 4 1 0 1.142137 -1.334294 -1.291618 5 6 0 0.735130 1.178448 -0.258656 6 1 0 1.936402 0.121288 1.257288 7 1 0 1.211727 2.102395 0.051710 8 1 0 0.727217 1.157844 -1.342518 9 6 0 -1.578919 -1.174085 0.327636 10 6 0 -1.495661 -0.011344 -0.283448 11 1 0 -2.086316 -2.011984 -0.112180 12 1 0 -1.136967 -1.338615 1.291655 13 6 0 -0.739647 1.175640 0.258605 14 1 0 -1.936896 0.113827 -1.257271 15 1 0 -1.219776 2.097742 -0.051807 16 1 0 -0.731656 1.155121 1.342468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316177 0.000000 3 H 1.073761 2.093029 0.000000 4 H 1.073185 2.090755 1.823580 0.000000 5 C 2.496068 1.508081 3.480223 2.747096 0.000000 6 H 2.073353 1.076423 2.419222 3.040805 2.204252 7 H 3.313271 2.139628 4.200516 3.690556 1.084966 8 H 2.678226 2.141948 3.739199 2.526954 1.084086 9 C 3.229518 3.289447 3.771686 3.170457 3.351563 10 C 3.289478 3.044592 4.124681 3.118427 2.528369 11 H 3.771691 4.124655 4.186370 3.503319 4.261557 12 H 3.170424 3.118367 3.503279 3.444943 3.499116 13 C 3.351585 2.528370 4.261575 3.499153 1.562861 14 H 3.860071 3.764397 4.754894 3.402746 3.044729 15 H 4.312692 3.451113 5.275625 4.346796 2.170148 16 H 3.680457 2.725770 4.413356 4.080036 2.171544 6 7 8 9 10 6 H 0.000000 7 H 2.429682 0.000000 8 H 3.048863 1.752369 0.000000 9 C 3.860017 4.312675 3.680431 0.000000 10 C 3.764374 3.451112 2.725769 1.316178 0.000000 11 H 4.754845 5.275611 4.413333 1.073761 2.093029 12 H 3.402660 4.346766 4.079994 1.073184 2.090756 13 C 3.044711 2.170148 2.171544 2.496067 1.508081 14 H 4.617954 3.947362 2.862645 2.073353 1.076423 15 H 3.947348 2.433710 2.517960 3.313278 2.139629 16 H 2.862621 2.517960 3.055726 2.678235 2.141949 11 12 13 14 15 11 H 0.000000 12 H 1.823579 0.000000 13 C 3.480222 2.747095 0.000000 14 H 2.419222 3.040805 2.204253 0.000000 15 H 4.200522 3.690568 1.084966 2.429675 0.000000 16 H 3.739206 2.526970 1.084086 3.048858 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887521 3.0426386 2.1094665 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 224.4722325613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687549789 A.U. after 9 cycles Convg = 0.5261D-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= 2.10D+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= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003981755 0.000608757 0.000027892 2 6 0.001011332 0.000225671 -0.000263477 3 1 0.000423750 0.000181034 0.000030306 4 1 0.000459009 -0.000026915 0.000000704 5 6 -0.000358257 -0.000821226 -0.000943191 6 1 -0.000024123 0.000100943 -0.000015418 7 1 -0.000054070 -0.000062893 -0.000244398 8 1 -0.000133347 -0.000194982 -0.000021188 9 6 -0.003984347 0.000593434 -0.000027852 10 6 -0.001011990 0.000221597 0.000263362 11 1 -0.000424464 0.000179405 -0.000030312 12 1 -0.000458971 -0.000028673 -0.000000692 13 6 0.000361510 -0.000819969 0.000943257 14 1 0.000023795 0.000101012 0.000015398 15 1 0.000054311 -0.000062697 0.000244422 16 1 0.000134106 -0.000194499 0.000021189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984347 RMS 0.000904177 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 7.22160 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610197 -1.164497 -0.327839 2 6 0 1.502154 -0.003261 0.282107 3 1 0 2.129477 -1.992948 0.115903 4 1 0 1.177555 -1.337185 -1.294824 5 6 0 0.732543 1.172676 -0.264895 6 1 0 1.934885 0.129942 1.258754 7 1 0 1.209258 2.100702 0.033189 8 1 0 0.716184 1.142204 -1.348465 9 6 0 -1.605705 -1.170647 0.327884 10 6 0 -1.502142 -0.009023 -0.282101 11 1 0 -2.121811 -2.001102 -0.115819 12 1 0 -1.172378 -1.341643 1.294862 13 6 0 -0.737038 1.169878 0.264845 14 1 0 -1.935409 0.122485 -1.258740 15 1 0 -1.217300 2.096058 -0.033284 16 1 0 -0.720562 1.139521 1.348416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316122 0.000000 3 H 1.073728 2.092849 0.000000 4 H 1.073340 2.090797 1.823823 0.000000 5 C 2.497322 1.508092 3.481036 2.749217 0.000000 6 H 2.073228 1.076494 2.418809 3.040851 2.203277 7 H 3.309474 2.138786 4.196620 3.685606 1.085054 8 H 2.676155 2.142103 3.737774 2.522521 1.084121 9 C 3.282078 3.320192 3.830496 3.226059 3.363028 10 C 3.320221 3.056822 4.157286 3.157594 2.527949 11 H 3.830501 4.157263 4.257606 3.566042 4.271115 12 H 3.226029 3.157540 3.566005 3.496953 3.519001 13 C 3.363047 2.527950 4.271131 3.519034 1.562146 14 H 3.885128 3.769199 4.784140 3.438384 3.034567 15 H 4.325820 3.449933 5.286127 4.371953 2.169830 16 H 3.681136 2.717247 4.410689 4.089455 2.171494 6 7 8 9 10 6 H 0.000000 7 H 2.431551 0.000000 8 H 3.050819 1.752372 0.000000 9 C 3.885078 4.325805 3.681113 0.000000 10 C 3.769178 3.449933 2.717246 1.316122 0.000000 11 H 4.784097 5.286115 4.410669 1.073728 2.092849 12 H 3.438306 4.371927 4.089418 1.073340 2.090797 13 C 3.034550 2.169830 2.171494 2.497322 1.508092 14 H 4.617035 3.933363 2.842326 2.073228 1.076494 15 H 3.933351 2.427472 2.525449 3.309481 2.138787 16 H 2.842303 2.525449 3.055717 2.676162 2.142103 11 12 13 14 15 11 H 0.000000 12 H 1.823823 0.000000 13 C 3.481036 2.749217 0.000000 14 H 2.418809 3.040851 2.203278 0.000000 15 H 4.196625 3.685617 1.085054 2.431545 0.000000 16 H 3.737779 2.522535 1.084121 3.050816 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157311 2.9894848 2.0903453 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 224.0847435190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688154208 A.U. after 9 cycles Convg = 0.5093D-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= 2.09D+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= 5.95D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003439815 0.000584906 0.000022127 2 6 0.000847608 0.000159279 -0.000248405 3 1 0.000358220 0.000162948 0.000028289 4 1 0.000410666 -0.000012394 0.000006225 5 6 -0.000313288 -0.000727682 -0.000831471 6 1 -0.000034861 0.000078814 -0.000018899 7 1 -0.000052680 -0.000065015 -0.000216181 8 1 -0.000115424 -0.000171993 -0.000007441 9 6 -0.003442254 0.000571694 -0.000022100 10 6 -0.000848046 0.000155869 0.000248306 11 1 -0.000358857 0.000161568 -0.000028297 12 1 -0.000410676 -0.000013961 -0.000006220 13 6 0.000316147 -0.000726565 0.000831537 14 1 0.000034613 0.000078926 0.000018886 15 1 0.000052929 -0.000064822 0.000216201 16 1 0.000116090 -0.000171574 0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442254 RMS 0.000783401 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 7.53570 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636940 -1.160660 -0.328236 2 6 0 1.508382 -0.001059 0.280717 3 1 0 2.164357 -1.981704 0.119585 4 1 0 1.213788 -1.339355 -1.298478 5 6 0 0.729949 1.166760 -0.271105 6 1 0 1.932391 0.137986 1.260448 7 1 0 1.206668 2.098727 0.014717 8 1 0 0.705221 1.126415 -1.354222 9 6 0 -1.632465 -1.166914 0.328281 10 6 0 -1.508378 -0.006846 -0.280712 11 1 0 -2.156735 -1.989992 -0.119501 12 1 0 -1.208607 -1.343951 1.298519 13 6 0 -0.734420 1.163971 0.271055 14 1 0 -1.932941 0.130537 -1.260436 15 1 0 -1.214703 2.094092 -0.014812 16 1 0 -0.709538 1.123773 1.354174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316065 0.000000 3 H 1.073697 2.092659 0.000000 4 H 1.073480 2.090856 1.824034 0.000000 5 C 2.498556 1.508068 3.481810 2.751401 0.000000 6 H 2.073087 1.076563 2.418360 3.040893 2.202249 7 H 3.305504 2.137964 4.192623 3.680345 1.085135 8 H 2.674221 2.142263 3.736521 2.518287 1.084150 9 C 3.334676 3.350582 3.888869 3.282871 3.374359 10 C 3.350607 3.068563 4.189187 3.197126 2.527360 11 H 3.888873 4.189166 4.327710 3.629565 4.280305 12 H 3.282844 3.197078 3.629532 3.551396 3.539123 13 C 3.374376 2.527361 4.280319 3.539151 1.561513 14 H 3.908994 3.772953 4.811847 3.473317 3.023824 15 H 4.338608 3.448505 5.296058 4.397036 2.169631 16 H 3.681725 2.708639 4.407661 4.099115 2.171521 6 7 8 9 10 6 H 0.000000 7 H 2.433726 0.000000 8 H 3.052775 1.752379 0.000000 9 C 3.908951 4.338595 3.681705 0.000000 10 C 3.772935 3.448505 2.708639 1.316065 0.000000 11 H 4.811808 5.296047 4.407644 1.073697 2.092659 12 H 3.473248 4.397014 4.099083 1.073480 2.090857 13 C 3.023810 2.169631 2.171521 2.498556 1.508068 14 H 4.614726 3.918792 2.821430 2.073087 1.076563 15 H 3.918780 2.421555 2.533087 3.305510 2.137964 16 H 2.821409 2.533086 3.055644 2.674228 2.142264 11 12 13 14 15 11 H 0.000000 12 H 1.824033 0.000000 13 C 3.481809 2.751401 0.000000 14 H 2.418359 3.040893 2.202249 0.000000 15 H 4.192628 3.680355 1.085135 2.433720 0.000000 16 H 3.736526 2.518298 1.084150 3.052772 1.752379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441450 2.9377166 2.0716419 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 223.7112166267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688676557 A.U. after 9 cycles Convg = 0.5228D-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= 2.09D+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= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002955172 0.000561485 0.000002645 2 6 0.000711195 0.000091754 -0.000227550 3 1 0.000301685 0.000146080 0.000022670 4 1 0.000363981 0.000001457 0.000010723 5 6 -0.000264564 -0.000638032 -0.000705250 6 1 -0.000040424 0.000057439 -0.000022124 7 1 -0.000050124 -0.000064893 -0.000184477 8 1 -0.000095858 -0.000147727 0.000003872 9 6 -0.002957477 0.000550152 -0.000002628 10 6 -0.000711404 0.000088893 0.000227470 11 1 -0.000302254 0.000144917 -0.000022678 12 1 -0.000364037 0.000000071 -0.000010724 13 6 0.000267057 -0.000637081 0.000705311 14 1 0.000040251 0.000057573 0.000022118 15 1 0.000050372 -0.000064709 0.000184494 16 1 0.000096429 -0.000147378 -0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957477 RMS 0.000674288 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 7.84981 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663734 -1.156482 -0.328945 2 6 0 1.514408 0.000912 0.279343 3 1 0 2.198844 -1.970253 0.122938 4 1 0 1.250823 -1.340574 -1.302723 5 6 0 0.727417 1.160723 -0.277090 6 1 0 1.929046 0.145167 1.262399 7 1 0 1.203961 2.096437 -0.003184 8 1 0 0.694673 1.110761 -1.359615 9 6 0 -1.659276 -1.162838 0.328990 10 6 0 -1.514409 -0.004899 -0.279338 11 1 0 -2.191266 -1.978674 -0.122855 12 1 0 -1.245641 -1.345312 1.302766 13 6 0 -0.731865 1.157943 0.277040 14 1 0 -1.929619 0.137730 -1.262390 15 1 0 -1.211988 2.091813 0.003091 16 1 0 -0.698930 1.108157 1.359568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316006 0.000000 3 H 1.073669 2.092464 0.000000 4 H 1.073606 2.090932 1.824212 0.000000 5 C 2.499763 1.508024 3.482547 2.753610 0.000000 6 H 2.072934 1.076631 2.417884 3.040932 2.201203 7 H 3.301362 2.137154 4.188517 3.674785 1.085209 8 H 2.672405 2.142409 3.735391 2.514276 1.084172 9 C 3.387523 3.380688 3.947083 3.341071 3.385643 10 C 3.380709 3.079918 4.220508 3.236951 2.526751 11 H 3.947087 4.220491 4.396993 3.694217 4.289326 12 H 3.341047 3.236910 3.694188 3.608452 3.559370 13 C 3.385657 2.526751 4.289338 3.559395 1.560953 14 H 3.931728 3.775842 4.838071 3.507452 3.012835 15 H 4.351027 3.446943 5.305518 4.421749 2.169498 16 H 3.682641 2.700323 4.404879 4.109211 2.171607 6 7 8 9 10 6 H 0.000000 7 H 2.436166 0.000000 8 H 3.054670 1.752380 0.000000 9 C 3.931690 4.351016 3.682624 0.000000 10 C 3.775826 3.446943 2.700323 1.316006 0.000000 11 H 4.838037 5.305508 4.404864 1.073669 2.092464 12 H 3.507392 4.421730 4.109183 1.073606 2.090932 13 C 3.012822 2.169498 2.171607 2.499763 1.508024 14 H 4.611281 3.904031 2.800563 2.072934 1.076630 15 H 3.904021 2.415961 2.540627 3.301368 2.137154 16 H 2.800545 2.540627 3.055502 2.672410 2.142409 11 12 13 14 15 11 H 0.000000 12 H 1.824212 0.000000 13 C 3.482547 2.753609 0.000000 14 H 2.417884 3.040932 2.201203 0.000000 15 H 4.188521 3.674794 1.085209 2.436161 0.000000 16 H 3.735394 2.514285 1.084172 3.054667 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740935 2.8870305 2.0532256 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 223.3480154432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689123999 A.U. after 9 cycles Convg = 0.6716D-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= 2.08D+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= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 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 0.002519609 0.000538981 -0.000025834 2 6 0.000595060 0.000024167 -0.000202462 3 1 0.000252477 0.000129810 0.000015122 4 1 0.000319648 0.000014737 0.000014079 5 6 -0.000214141 -0.000552624 -0.000573162 6 1 -0.000042791 0.000036814 -0.000024735 7 1 -0.000046028 -0.000062249 -0.000151158 8 1 -0.000075945 -0.000123202 0.000011836 9 6 -0.002521793 0.000529332 0.000025841 10 6 -0.000595036 0.000021769 0.000202401 11 1 -0.000252981 0.000128837 -0.000015130 12 1 -0.000319748 0.000013523 -0.000014085 13 6 0.000216294 -0.000551851 0.000573217 14 1 0.000042691 0.000036959 0.000024735 15 1 0.000046266 -0.000062079 0.000151172 16 1 0.000076419 -0.000122925 -0.000011836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521793 RMS 0.000575635 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 8.16390 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690642 -1.151906 -0.330155 2 6 0 1.520234 0.002547 0.278056 3 1 0 2.233035 -1.958642 0.125580 4 1 0 1.288723 -1.340545 -1.307780 5 6 0 0.725026 1.154599 -0.282651 6 1 0 1.924846 0.151156 1.264706 7 1 0 1.201175 2.093810 -0.019978 8 1 0 0.684893 1.095545 -1.364487 9 6 0 -1.686204 -1.158366 0.330201 10 6 0 -1.520240 -0.003288 -0.278052 11 1 0 -2.225503 -1.967194 -0.125498 12 1 0 -1.283546 -1.345428 1.307825 13 6 0 -0.729450 1.151827 0.282602 14 1 0 -1.925437 0.143734 -1.264700 15 1 0 -1.209192 2.089196 0.019887 16 1 0 -0.689090 1.092977 1.364441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315949 0.000000 3 H 1.073642 2.092270 0.000000 4 H 1.073720 2.091021 1.824360 0.000000 5 C 2.500927 1.507969 3.483247 2.755792 0.000000 6 H 2.072777 1.076696 2.417403 3.040972 2.200176 7 H 3.297038 2.136353 4.184290 3.668909 1.085279 8 H 2.670657 2.142519 3.734314 2.510450 1.084190 9 C 3.440814 3.410525 4.005340 3.400935 3.396973 10 C 3.410543 3.090918 4.251283 3.277022 2.526251 11 H 4.005343 4.251267 4.465610 3.760354 4.298361 12 H 3.400915 3.276986 3.760329 3.668512 3.579680 13 C 3.396985 2.526251 4.298371 3.579701 1.560456 14 H 3.953238 3.777920 4.862690 3.540588 3.001870 15 H 4.363062 3.445362 5.314611 4.445829 2.169378 16 H 3.684330 2.692654 4.402950 4.120017 2.171736 6 7 8 9 10 6 H 0.000000 7 H 2.438855 0.000000 8 H 3.056470 1.752365 0.000000 9 C 3.953204 4.363052 3.684315 0.000000 10 C 3.777906 3.445362 2.692654 1.315949 0.000000 11 H 4.862660 5.314603 4.402938 1.073642 2.092270 12 H 3.540536 4.445813 4.119994 1.073720 2.091021 13 C 3.001859 2.169378 2.171736 2.500927 1.507969 14 H 4.606802 3.889451 2.780238 2.072777 1.076696 15 H 3.889442 2.410701 2.547820 3.297043 2.136353 16 H 2.780222 2.547820 3.055304 2.670661 2.142519 11 12 13 14 15 11 H 0.000000 12 H 1.824360 0.000000 13 C 3.483247 2.755791 0.000000 14 H 2.417403 3.040972 2.200177 0.000000 15 H 4.184294 3.668917 1.085279 2.438850 0.000000 16 H 3.734317 2.510458 1.084190 3.056468 1.752365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056487 2.8372113 2.0350081 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 222.9922989307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689503388 A.U. after 9 cycles Convg = 0.8004D-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= 2.07D+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= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 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 0.002127213 0.000518278 -0.000058680 2 6 0.000492857 -0.000042829 -0.000175243 3 1 0.000209428 0.000113685 0.000007176 4 1 0.000278593 0.000027642 0.000016882 5 6 -0.000164716 -0.000471754 -0.000443547 6 1 -0.000043870 0.000016875 -0.000027021 7 1 -0.000040273 -0.000057072 -0.000118102 8 1 -0.000056953 -0.000099378 0.000016030 9 6 -0.002129292 0.000510142 0.000058679 10 6 -0.000492600 -0.000044822 0.000175199 11 1 -0.000209870 0.000112878 -0.000007184 12 1 -0.000278736 0.000026585 -0.000016893 13 6 0.000166551 -0.000471161 0.000443593 14 1 0.000043840 0.000017026 0.000027027 15 1 0.000040491 -0.000056924 0.000118113 16 1 0.000057336 -0.000099171 -0.000016030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129292 RMS 0.000486906 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 8.47797 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717699 -1.146870 -0.332084 2 6 0 1.525797 0.003714 0.276938 3 1 0 2.266915 -1.946956 0.127125 4 1 0 1.327633 -1.338885 -1.313960 5 6 0 0.722858 1.148440 -0.287592 6 1 0 1.919599 0.155525 1.267537 7 1 0 1.198390 2.090830 -0.035109 8 1 0 0.676234 1.081100 -1.368699 9 6 0 -1.713281 -1.153434 0.332130 10 6 0 -1.525807 -0.002142 -0.276935 11 1 0 -2.259428 -1.955639 -0.127043 12 1 0 -1.322466 -1.343916 1.314006 13 6 0 -0.727259 1.145676 0.287543 14 1 0 -1.920203 0.148121 -1.267533 15 1 0 -1.206396 2.086227 0.035019 16 1 0 -0.680376 1.078564 1.368654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315895 0.000000 3 H 1.073615 2.092084 0.000000 4 H 1.073825 2.091123 1.824480 0.000000 5 C 2.502026 1.507913 3.483902 2.757892 0.000000 6 H 2.072628 1.076760 2.416939 3.041021 2.199203 7 H 3.292504 2.135562 4.179927 3.662664 1.085347 8 H 2.668908 2.142578 3.733213 2.506719 1.084205 9 C 3.494689 3.440010 4.063701 3.462826 3.408439 10 C 3.440025 3.101467 4.281390 3.317291 2.525955 11 H 4.063703 4.281377 4.533481 3.828336 4.307564 12 H 3.462809 3.317261 3.828315 3.732191 3.600042 13 C 3.408449 2.525955 4.307573 3.600060 1.560009 14 H 3.973210 3.779042 4.885322 3.572363 2.991103 15 H 4.374701 3.443873 5.323432 4.469053 2.169226 16 H 3.687253 2.685953 4.402464 4.131897 2.171889 6 7 8 9 10 6 H 0.000000 7 H 2.441810 0.000000 8 H 3.058167 1.752331 0.000000 9 C 3.973182 4.374693 3.687241 0.000000 10 C 3.779031 3.443873 2.685954 1.315895 0.000000 11 H 4.885297 5.323426 4.402454 1.073615 2.092084 12 H 3.572319 4.469039 4.131877 1.073825 2.091124 13 C 2.991093 2.169226 2.171889 2.502026 1.507913 14 H 4.601164 3.875385 2.760828 2.072628 1.076760 15 H 3.875377 2.405812 2.554408 3.292508 2.135562 16 H 2.760814 2.554407 3.055077 2.668911 2.142578 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 C 3.483902 2.757891 0.000000 14 H 2.416939 3.041021 2.199203 0.000000 15 H 4.179930 3.662671 1.085347 2.441806 0.000000 16 H 3.733215 2.506725 1.084205 3.058165 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388174 2.7881860 2.0169702 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 222.6426675684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689821691 A.U. after 9 cycles Convg = 0.9721D-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 2.41D+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= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 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 0.001774388 0.000500751 -0.000091547 2 6 0.000400520 -0.000108977 -0.000148297 3 1 0.000171933 0.000097383 0.000000096 4 1 0.000241805 0.000040466 0.000020544 5 6 -0.000118966 -0.000395831 -0.000323457 6 1 -0.000045208 -0.000002559 -0.000030130 7 1 -0.000033023 -0.000049611 -0.000086960 8 1 -0.000039943 -0.000077055 0.000016544 9 6 -0.001776377 0.000493975 0.000091540 10 6 -0.000400030 -0.000110605 0.000148268 11 1 -0.000172312 0.000096720 -0.000000103 12 1 -0.000241992 0.000039551 -0.000020561 13 6 0.000120506 -0.000395407 0.000323496 14 1 0.000045247 -0.000002402 0.000030142 15 1 0.000033213 -0.000049489 0.000086969 16 1 0.000040240 -0.000076911 -0.000016544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776377 RMS 0.000408195 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 8.79201 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744879 -1.141308 -0.334969 2 6 0 1.530953 0.004252 0.276081 3 1 0 2.300313 -1.935339 0.127196 4 1 0 1.367754 -1.335122 -1.321646 5 6 0 0.720998 1.142327 -0.291718 6 1 0 1.912911 0.157728 1.271121 7 1 0 1.195733 2.087499 -0.047995 8 1 0 0.669053 1.067812 -1.372127 9 6 0 -1.740483 -1.147976 0.335015 10 6 0 -1.530964 -0.001625 -0.276079 11 1 0 -2.292871 -1.944150 -0.127115 12 1 0 -1.362605 -1.340306 1.321694 13 6 0 -0.725374 1.139570 0.291669 14 1 0 -1.913519 0.150348 -1.271119 15 1 0 -1.203726 2.082906 0.047906 16 1 0 -0.673144 1.065302 1.372082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315847 0.000000 3 H 1.073587 2.091911 0.000000 4 H 1.073927 2.091241 1.824574 0.000000 5 C 2.503036 1.507859 3.484502 2.759855 0.000000 6 H 2.072499 1.076824 2.416521 3.041091 2.198308 7 H 3.287721 2.134788 4.175406 3.655969 1.085414 8 H 2.667079 2.142574 3.732010 2.502963 1.084221 9 C 3.549179 3.468919 4.122033 3.527135 3.420112 10 C 3.468932 3.111310 4.310517 3.357676 2.525906 11 H 4.122036 4.310506 4.600226 3.898460 4.317040 12 H 3.527121 3.357651 3.898442 3.800280 3.620492 13 C 3.420121 2.525906 4.317047 3.620507 1.559596 14 H 3.991069 3.778831 4.905278 3.602211 2.980592 15 H 4.385934 3.442577 5.332060 4.491224 2.169008 16 H 3.691881 2.680502 4.403979 4.145295 2.172048 6 7 8 9 10 6 H 0.000000 7 H 2.445083 0.000000 8 H 3.059770 1.752278 0.000000 9 C 3.991045 4.385927 3.691871 0.000000 10 C 3.778821 3.442577 2.680502 1.315847 0.000000 11 H 4.905257 5.332055 4.403971 1.073587 2.091911 12 H 3.602175 4.491212 4.145279 1.073927 2.091241 13 C 2.980585 2.169008 2.172048 2.503036 1.507859 14 H 4.593975 3.862129 2.742558 2.072499 1.076824 15 H 3.862123 2.401379 2.560119 3.287725 2.134788 16 H 2.742547 2.560118 3.054861 2.667081 2.142574 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 C 3.484501 2.759854 0.000000 14 H 2.416521 3.041091 2.198308 0.000000 15 H 4.175409 3.655975 1.085414 2.445080 0.000000 16 H 3.732011 2.502968 1.084221 3.059769 1.752277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9734962 2.7400680 1.9991815 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 222.2996306765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690086270 A.U. after 10 cycles Convg = 0.1964D-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= 2.05D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459601 0.000488099 -0.000120725 2 6 0.000317151 -0.000174281 -0.000124008 3 1 0.000139852 0.000080796 -0.000005311 4 1 0.000210229 0.000053635 0.000027461 5 6 -0.000079119 -0.000325527 -0.000217929 6 1 -0.000047834 -0.000021744 -0.000036167 7 1 -0.000024728 -0.000040352 -0.000058995 8 1 -0.000025622 -0.000056843 0.000013979 9 6 -0.001461523 0.000482537 0.000120712 10 6 -0.000316429 -0.000175580 0.000123993 11 1 -0.000140165 0.000080257 0.000005306 12 1 -0.000210462 0.000052841 -0.000027482 13 6 0.000080385 -0.000325250 0.000217961 14 1 0.000047942 -0.000021576 0.000036184 15 1 0.000024882 -0.000040262 0.000059002 16 1 0.000025841 -0.000056751 -0.000013980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461523 RMS 0.000340175 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 9.10599 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772065 -1.135161 -0.339042 2 6 0 1.535477 0.003971 0.275572 3 1 0 2.332888 -1.923994 0.125443 4 1 0 1.409273 -1.328726 -1.331239 5 6 0 0.719528 1.136379 -0.294835 6 1 0 1.904227 0.157118 1.275706 7 1 0 1.193374 2.083833 -0.058026 8 1 0 0.663696 1.056134 -1.374658 9 6 0 -1.767694 -1.141933 0.339088 10 6 0 -1.535485 -0.001924 -0.275571 11 1 0 -2.325490 -1.932930 -0.125363 12 1 0 -1.404152 -1.334068 1.331288 13 6 0 -0.723882 1.133626 0.294787 14 1 0 -1.904830 0.149770 -1.275706 15 1 0 -1.201354 2.079249 0.057937 16 1 0 -0.667742 1.053643 1.374614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315807 0.000000 3 H 1.073558 2.091759 0.000000 4 H 1.074030 2.091375 1.824645 0.000000 5 C 2.503933 1.507807 3.485031 2.761634 0.000000 6 H 2.072405 1.076892 2.416171 3.041195 2.197512 7 H 3.282648 2.134045 4.170711 3.648732 1.085486 8 H 2.665100 2.142501 3.730639 2.499065 1.084240 9 C 3.604137 3.496866 4.179956 3.594162 3.432031 10 C 3.496877 3.120033 4.338142 3.398005 2.526102 11 H 4.179958 4.338133 4.665133 3.970850 4.326836 12 H 3.594151 3.397985 3.970836 3.873556 3.641071 13 C 3.432038 2.526102 4.326842 3.641083 1.559197 14 H 4.005988 3.776696 4.921581 3.629367 2.970313 15 H 4.396731 3.441567 5.340540 4.512147 2.168696 16 H 3.698668 2.676542 4.408008 4.160687 2.172194 6 7 8 9 10 6 H 0.000000 7 H 2.448752 0.000000 8 H 3.061303 1.752212 0.000000 9 C 4.005969 4.396726 3.698660 0.000000 10 C 3.776688 3.441567 2.676543 1.315807 0.000000 11 H 4.921564 5.340536 4.408001 1.073558 2.091759 12 H 3.629338 4.512138 4.160674 1.074030 2.091375 13 C 2.970307 2.168695 2.172194 2.503933 1.507807 14 H 4.584612 3.849963 2.725548 2.072405 1.076892 15 H 3.849958 2.397539 2.564665 3.282651 2.134045 16 H 2.725539 2.564664 3.054707 2.665101 2.142501 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 C 3.485031 2.761633 0.000000 14 H 2.416171 3.041195 2.197512 0.000000 15 H 4.170714 3.648737 1.085486 2.448749 0.000000 16 H 3.730640 2.499068 1.084240 3.061302 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0094243 2.6931845 1.9818079 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 221.9658162318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690305008 A.U. after 10 cycles Convg = 0.2027D-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= 2.03D+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= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182939 0.000481743 -0.000143544 2 6 0.000244798 -0.000238338 -0.000104212 3 1 0.000113218 0.000064111 -0.000008847 4 1 0.000184694 0.000067606 0.000040818 5 6 -0.000046569 -0.000261746 -0.000129887 6 1 -0.000052317 -0.000040911 -0.000048083 7 1 -0.000016183 -0.000030164 -0.000035095 8 1 -0.000014271 -0.000039205 0.000009527 9 6 -0.001184820 0.000477245 0.000143527 10 6 -0.000243846 -0.000239351 0.000104208 11 1 -0.000113467 0.000063675 0.000008843 12 1 -0.000184976 0.000066910 -0.000040845 13 6 0.000047587 -0.000261589 0.000129912 14 1 0.000052495 -0.000040724 0.000048105 15 1 0.000016298 -0.000030106 0.000035100 16 1 0.000014422 -0.000039155 -0.000009527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184820 RMS 0.000283988 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 9.41989 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799026 -1.128402 -0.344482 2 6 0 1.539099 0.002683 0.275478 3 1 0 2.364141 -1.913180 0.121597 4 1 0 1.452243 -1.319193 -1.343038 5 6 0 0.718525 1.130746 -0.296771 6 1 0 1.892963 0.153041 1.281475 7 1 0 1.191504 2.079873 -0.064614 8 1 0 0.660472 1.046556 -1.376203 9 6 0 -1.794682 -1.135278 0.344528 10 6 0 -1.539101 -0.003227 -0.275477 11 1 0 -2.356785 -1.922236 -0.121517 12 1 0 -1.447162 -1.324699 1.343089 13 6 0 -0.722856 1.127997 0.296723 14 1 0 -1.893547 0.145735 -1.281476 15 1 0 -1.199469 2.075294 0.064526 16 1 0 -0.664481 1.044076 1.376160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.073528 2.091628 0.000000 4 H 1.074138 2.091529 1.824701 0.000000 5 C 2.504697 1.507759 3.485480 2.763189 0.000000 6 H 2.072356 1.076966 2.415905 3.041344 2.196832 7 H 3.277260 2.133355 4.165840 3.640879 1.085563 8 H 2.662930 2.142360 3.729066 2.494948 1.084266 9 C 3.659168 3.523324 4.236819 3.663908 3.444174 10 C 3.523332 3.127124 4.363587 3.437963 2.526504 11 H 4.236820 4.363580 4.727190 4.045302 4.336927 12 H 3.663900 3.437948 4.045291 3.952449 3.661768 13 C 3.444179 2.526504 4.336932 3.661777 1.558789 14 H 4.017023 3.771953 4.933118 3.652959 2.960204 15 H 4.407031 3.440926 5.348878 4.531595 2.168273 16 H 3.707982 2.674278 4.414957 4.178468 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.452892 0.000000 8 H 3.062785 1.752143 0.000000 9 C 4.017008 4.407027 3.707977 0.000000 10 C 3.771947 3.440926 2.674278 1.315776 0.000000 11 H 4.933104 5.348875 4.414952 1.073528 2.091628 12 H 3.652936 4.531588 4.178458 1.074138 2.091529 13 C 2.960200 2.168273 2.172306 2.504697 1.507759 14 H 4.572355 3.839164 2.709882 2.072356 1.076966 15 H 3.839161 2.394462 2.567758 3.277263 2.133355 16 H 2.709876 2.567758 3.054669 2.662931 2.142360 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485479 2.763189 0.000000 14 H 2.415905 3.041344 2.196832 0.000000 15 H 4.165842 3.640883 1.085563 2.452890 0.000000 16 H 3.729066 2.494951 1.084266 3.062785 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0461607 2.6480674 1.9650986 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 221.6457632460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690486220 A.U. after 10 cycles Convg = 0.1986D-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= 2.02D+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= 5.47D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-15 1.55D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945491 0.000481773 -0.000158787 2 6 0.000186887 -0.000299462 -0.000089678 3 1 0.000091883 0.000048009 -0.000011073 4 1 0.000165678 0.000082504 0.000063810 5 6 -0.000021751 -0.000205365 -0.000060459 6 1 -0.000058784 -0.000059937 -0.000068956 7 1 -0.000008541 -0.000020491 -0.000015889 8 1 -0.000005725 -0.000024523 0.000005105 9 6 -0.000947359 0.000478187 0.000158768 10 6 -0.000185715 -0.000300243 0.000089683 11 1 -0.000092069 0.000047655 0.000011070 12 1 -0.000166014 0.000081879 -0.000063841 13 6 0.000022550 -0.000205299 0.000060477 14 1 0.000059032 -0.000059723 0.000068982 15 1 0.000008619 -0.000020460 0.000015892 16 1 0.000005819 -0.000024504 -0.000005105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947359 RMS 0.000240893 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 = 0.31382 NET REACTION COORDINATE UP TO THIS POINT = 9.73371 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825428 -1.121055 -0.351335 2 6 0 1.541579 0.000249 0.275813 3 1 0 2.393519 -1.903160 0.115553 4 1 0 1.496465 -1.306208 -1.357080 5 6 0 0.718032 1.125582 -0.297421 6 1 0 1.878719 0.145023 1.288438 7 1 0 1.190284 2.075679 -0.067349 8 1 0 0.659557 1.039498 -1.376719 9 6 0 -1.821113 -1.128031 0.351381 10 6 0 -1.541571 -0.005671 -0.275812 11 1 0 -2.386202 -1.912328 -0.115473 12 1 0 -1.491437 -1.311883 1.357131 13 6 0 -0.722343 1.122835 0.297374 14 1 0 -1.879269 0.137770 -1.288440 15 1 0 -1.198233 2.071105 0.067262 16 1 0 -0.663539 1.037021 1.376676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315754 0.000000 3 H 1.073499 2.091519 0.000000 4 H 1.074254 2.091699 1.824748 0.000000 5 C 2.505317 1.507714 3.485841 2.764496 0.000000 6 H 2.072353 1.077047 2.415726 3.041538 2.196278 7 H 3.271569 2.132740 4.160816 3.632398 1.085651 8 H 2.660574 2.142163 3.727296 2.490610 1.084303 9 C 3.713640 3.547736 4.291803 3.735895 3.456440 10 C 3.547742 3.132115 4.386180 3.477097 2.527055 11 H 4.291804 4.386174 4.785311 4.121174 4.347215 12 H 3.735889 3.477085 4.121166 4.036648 3.682462 13 C 3.456444 2.527055 4.347218 3.682469 1.558354 14 H 4.023380 3.764041 4.938959 3.672243 2.950232 15 H 4.416745 3.440713 5.357033 4.549329 2.167736 16 H 3.719982 2.673825 4.425008 4.198780 2.172367 6 7 8 9 10 6 H 0.000000 7 H 2.457546 0.000000 8 H 3.064229 1.752082 0.000000 9 C 4.023369 4.416742 3.719978 0.000000 10 C 3.764037 3.440713 2.673825 1.315754 0.000000 11 H 4.938949 5.357030 4.425005 1.073499 2.091519 12 H 3.672226 4.549323 4.198773 1.074254 2.091699 13 C 2.950228 2.167735 2.172367 2.505316 1.507714 14 H 4.556625 3.829976 2.695653 2.072353 1.077047 15 H 3.829973 2.392311 2.569178 3.271571 2.132740 16 H 2.695648 2.569178 3.054794 2.660575 2.142163 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 C 3.485841 2.764496 0.000000 14 H 2.415726 3.041538 2.196278 0.000000 15 H 4.160818 3.632401 1.085651 2.457544 0.000000 16 H 3.727296 2.490611 1.084303 3.064228 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0831513 2.6053467 1.9493288 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 221.3449234981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690638232 A.U. after 10 cycles Convg = 0.2174D-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= 2.00D+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= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.54D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 0.000748453 0.000485737 -0.000166784 2 6 0.000145702 -0.000353748 -0.000079970 3 1 0.000075120 0.000033709 -0.000013094 4 1 0.000152840 0.000097573 0.000097469 5 6 -0.000004066 -0.000156959 -0.000009356 6 1 -0.000066765 -0.000077920 -0.000099986 7 1 -0.000003166 -0.000013300 -0.000001769 8 1 0.000000552 -0.000013065 0.000003074 9 6 -0.000750326 0.000482905 0.000166763 10 6 -0.000144332 -0.000354361 0.000079982 11 1 -0.000075251 0.000033420 0.000013092 12 1 -0.000153230 0.000096995 -0.000097501 13 6 0.000004677 -0.000156957 0.000009369 14 1 0.000067078 -0.000077672 0.000100014 15 1 0.000003216 -0.000013289 0.000001772 16 1 -0.000000501 -0.000013070 -0.000003074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750326 RMS 0.000211318 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 = 0.31377 NET REACTION COORDINATE UP TO THIS POINT = 10.04748 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850947 -1.113197 -0.359456 2 6 0 1.542803 -0.003354 0.276515 3 1 0 2.420616 -1.894107 0.107452 4 1 0 1.541509 -1.289794 -1.373031 5 6 0 0.718040 1.120993 -0.296807 6 1 0 1.861461 0.132978 1.296359 7 1 0 1.189787 2.071323 -0.066194 8 1 0 0.660899 1.035140 -1.376245 9 6 0 -1.846663 -1.120271 0.359502 10 6 0 -1.542781 -0.009279 -0.276514 11 1 0 -2.413334 -1.903379 -0.107374 12 1 0 -1.536546 -1.295640 1.373083 13 6 0 -0.722333 1.118245 0.296760 14 1 0 -1.861963 0.125790 -1.296362 15 1 0 -1.197720 2.066750 0.066107 16 1 0 -0.664863 1.032657 1.376202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074371 2.091873 1.824789 0.000000 5 C 2.505795 1.507676 3.486118 2.765548 0.000000 6 H 2.072387 1.077131 2.415622 3.041759 2.195851 7 H 3.265624 2.132218 4.155686 3.623346 1.085751 8 H 2.658087 2.141924 3.725379 2.486122 1.084353 9 C 3.766865 3.569716 4.344194 3.809215 3.468675 10 C 3.569721 3.134758 4.405510 3.514956 2.527694 11 H 4.344195 4.405507 4.838730 4.197518 4.357546 12 H 3.809211 3.514948 4.197513 4.124997 3.702945 13 C 3.468678 2.527694 4.357549 3.702950 1.557885 14 H 4.024747 3.752740 4.938741 3.686920 2.940401 15 H 4.425781 3.440940 5.364928 4.565182 2.167095 16 H 3.734501 2.675149 4.438001 4.221391 2.172368 6 7 8 9 10 6 H 0.000000 7 H 2.462696 0.000000 8 H 3.065625 1.752037 0.000000 9 C 4.024739 4.425779 3.734498 0.000000 10 C 3.752737 3.440940 2.675149 1.315737 0.000000 11 H 4.938734 5.364926 4.437998 1.073474 2.091431 12 H 3.686908 4.565178 4.221386 1.074371 2.091873 13 C 2.940398 2.167094 2.172368 2.505795 1.507676 14 H 4.537196 3.822512 2.682933 2.072387 1.077131 15 H 3.822510 2.391175 2.568864 3.265625 2.132218 16 H 2.682930 2.568864 3.055096 2.658087 2.141924 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 C 3.486118 2.765548 0.000000 14 H 2.415622 3.041759 2.195851 0.000000 15 H 4.155687 3.623348 1.085751 2.462695 0.000000 16 H 3.725379 2.486123 1.084353 3.065625 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1199275 2.5655225 1.9346974 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 221.0677947980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690768634 A.U. after 10 cycles Convg = 0.2468D-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= 1.97D+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= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-15 1.50D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591668 0.000489294 -0.000168861 2 6 0.000120407 -0.000396264 -0.000073931 3 1 0.000061817 0.000022531 -0.000015895 4 1 0.000144574 0.000111021 0.000138700 5 6 0.000007880 -0.000116777 0.000025144 6 1 -0.000074912 -0.000093156 -0.000138500 7 1 -0.000000944 -0.000010158 0.000007340 8 1 0.000005214 -0.000004840 0.000005052 9 6 -0.000593547 0.000487059 0.000168839 10 6 -0.000118881 -0.000396769 0.000073947 11 1 -0.000061905 0.000022294 0.000015894 12 1 -0.000145012 0.000110472 -0.000138732 13 6 -0.000007426 -0.000116818 -0.000025135 14 1 0.000075280 -0.000092873 0.000138529 15 1 0.000000983 -0.000010155 -0.000007339 16 1 -0.000005196 -0.000004862 -0.000005051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593547 RMS 0.000193662 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 10.36129 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875401 -1.104931 -0.368544 2 6 0 1.542827 -0.008023 0.277454 3 1 0 2.445348 -1.886032 0.097658 4 1 0 1.586893 -1.270314 -1.390269 5 6 0 0.718479 1.116986 -0.295091 6 1 0 1.841535 0.117260 1.304808 7 1 0 1.189969 2.066854 -0.061552 8 1 0 0.664194 1.033324 -1.374908 9 6 0 -1.871150 -1.112098 0.368589 10 6 0 -1.542786 -0.013949 -0.277454 11 1 0 -2.438097 -1.895398 -0.097580 12 1 0 -1.582006 -1.276333 1.390320 13 6 0 -0.722757 1.114236 0.295045 14 1 0 -1.841976 0.110146 -1.304812 15 1 0 -1.197884 2.062280 0.061467 16 1 0 -0.668151 1.030827 1.374866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315722 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074482 2.092038 1.824824 0.000000 5 C 2.506148 1.507648 3.486322 2.766362 0.000000 6 H 2.072439 1.077208 2.415570 3.041980 2.195538 7 H 3.259490 2.131794 4.150498 3.613824 1.085860 8 H 2.655546 2.141659 3.723386 2.481603 1.084413 9 C 3.818384 3.589223 4.393692 3.882869 3.480728 10 C 3.589226 3.135119 4.421608 3.551296 2.528369 11 H 4.393692 4.421605 4.887355 4.273444 4.367774 12 H 3.882866 3.551290 4.273440 4.215879 3.723012 13 C 3.480730 2.528369 4.367775 3.723016 1.557380 14 H 4.021430 3.738237 4.932828 3.697311 2.930732 15 H 4.434097 3.441555 5.372487 4.579159 2.166371 16 H 3.751080 2.678049 4.453449 4.245756 2.172308 6 7 8 9 10 6 H 0.000000 7 H 2.468278 0.000000 8 H 3.066951 1.752007 0.000000 9 C 4.021425 4.434095 3.751078 0.000000 10 C 3.738235 3.441555 2.678049 1.315723 0.000000 11 H 4.932823 5.372486 4.453447 1.073453 2.091360 12 H 3.697303 4.579157 4.245753 1.074482 2.092038 13 C 2.930731 2.166371 2.172308 2.506148 1.507648 14 H 4.514246 3.816685 2.671714 2.072439 1.077208 15 H 3.816684 2.391024 2.566955 3.259491 2.131795 16 H 2.671711 2.566955 3.055554 2.655547 2.141659 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 C 3.486322 2.766362 0.000000 14 H 2.415570 3.041981 2.195538 0.000000 15 H 4.150499 3.613826 1.085860 2.468277 0.000000 16 H 3.723386 2.481604 1.084413 3.066951 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1563370 2.5287381 1.9212367 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 220.8160708868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690883550 A.U. after 10 cycles Convg = 0.2634D-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= 1.95D+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= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.98D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.44D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472053 0.000488978 -0.000166376 2 6 0.000107378 -0.000424178 -0.000070603 3 1 0.000051066 0.000015063 -0.000019610 4 1 0.000138426 0.000120895 0.000181172 5 6 0.000015678 -0.000084854 0.000046137 6 1 -0.000081363 -0.000104020 -0.000178609 7 1 -0.000001597 -0.000011039 0.000012211 8 1 0.000008720 0.000000525 0.000010647 9 6 -0.000473927 0.000487196 0.000166354 10 6 -0.000105749 -0.000424621 0.000070621 11 1 -0.000051124 0.000014867 0.000019609 12 1 -0.000138898 0.000120365 -0.000181201 13 6 -0.000015349 -0.000084922 -0.000046132 14 1 0.000081770 -0.000103709 0.000178635 15 1 0.000001639 -0.000011033 -0.000012210 16 1 -0.000008722 0.000000490 -0.000010647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488978 RMS 0.000184311 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 10.67517 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898811 -1.096343 -0.378244 2 6 0 1.541837 -0.013575 0.278472 3 1 0 2.467966 -1.878791 0.086624 4 1 0 1.632268 -1.248308 -1.408091 5 6 0 0.719246 1.113482 -0.292521 6 1 0 1.819497 0.098490 1.313297 7 1 0 1.190695 2.062290 -0.054119 8 1 0 0.668991 1.033633 -1.372887 9 6 0 -1.894593 -1.103600 0.378289 10 6 0 -1.541775 -0.019498 -0.278471 11 1 0 -2.460744 -1.888244 -0.086546 12 1 0 -1.627467 -1.254501 1.408142 13 6 0 -0.723510 1.110728 0.292475 14 1 0 -1.819864 0.091460 -1.313300 15 1 0 -1.198593 2.057713 0.054034 16 1 0 -0.672950 1.031117 1.372845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091304 0.000000 4 H 1.074580 2.092184 1.824849 0.000000 5 C 2.506402 1.507630 3.486470 2.766976 0.000000 6 H 2.072494 1.077273 2.415550 3.042182 2.195316 7 H 3.253222 2.131463 4.145281 3.603927 1.085973 8 H 2.653030 2.141376 3.721384 2.477175 1.084478 9 C 3.868114 3.606545 4.440485 3.956114 3.492505 10 C 3.606547 3.133510 4.434895 3.586163 2.529042 11 H 4.440486 4.434893 4.931760 4.348419 4.377798 12 H 3.956112 3.586159 4.348416 4.307793 3.742546 13 C 3.492506 2.529042 4.377799 3.742548 1.556847 14 H 4.014194 3.720995 4.922110 3.704211 2.921232 15 H 4.441717 3.442465 5.379664 4.591444 2.165590 16 H 3.769132 2.682223 4.470714 4.271231 2.172196 6 7 8 9 10 6 H 0.000000 7 H 2.474213 0.000000 8 H 3.068182 1.751988 0.000000 9 C 4.014190 4.441716 3.769131 0.000000 10 C 3.720994 3.442465 2.682223 1.315710 0.000000 11 H 4.922107 5.379663 4.470713 1.073436 2.091304 12 H 3.704205 4.591442 4.271229 1.074580 2.092185 13 C 2.921231 2.165589 2.172196 2.506402 1.507630 14 H 4.488208 3.812240 2.661886 2.072494 1.077273 15 H 3.812239 2.391739 2.563731 3.253222 2.131463 16 H 2.661885 2.563731 3.056118 2.653030 2.141376 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486470 2.766976 0.000000 14 H 2.415550 3.042182 2.195316 0.000000 15 H 4.145282 3.603928 1.085973 2.474212 0.000000 16 H 3.721384 2.477175 1.084478 3.068182 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1926065 2.4947489 1.9088098 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 220.5882546117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690987348 A.U. after 10 cycles Convg = 0.2619D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+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= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.36D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 0.000383329 0.000484234 -0.000160265 2 6 0.000102366 -0.000438665 -0.000069566 3 1 0.000042439 0.000010822 -0.000023592 4 1 0.000132274 0.000126292 0.000219168 5 6 0.000020581 -0.000060798 0.000057380 6 1 -0.000084747 -0.000109989 -0.000214807 7 1 -0.000003916 -0.000014419 0.000014091 8 1 0.000011248 0.000003684 0.000017882 9 6 -0.000385183 0.000482785 0.000160243 10 6 -0.000100685 -0.000439078 0.000069585 11 1 -0.000042481 0.000010660 0.000023592 12 1 -0.000132765 0.000125782 -0.000219192 13 6 -0.000020345 -0.000060883 -0.000057377 14 1 0.000085175 -0.000109661 0.000214829 15 1 0.000003971 -0.000014405 -0.000014090 16 1 -0.000011262 0.000003639 -0.000017882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484234 RMS 0.000179415 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.98915 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921339 -1.087488 -0.388248 2 6 0 1.540068 -0.019819 0.279421 3 1 0 2.488904 -1.872165 0.074768 4 1 0 1.677471 -1.224310 -1.425893 5 6 0 0.720233 1.110355 -0.289349 6 1 0 1.795913 0.077331 1.321404 7 1 0 1.191808 2.057622 -0.044636 8 1 0 0.674837 1.035563 -1.370358 9 6 0 -1.917154 -1.094831 0.388293 10 6 0 -1.539982 -0.025735 -0.279420 11 1 0 -2.481707 -1.881698 -0.074691 12 1 0 -1.672763 -1.230675 1.425943 13 6 0 -0.724485 1.107597 0.289304 14 1 0 -1.796198 0.070391 -1.321407 15 1 0 -1.199689 2.053039 0.044551 16 1 0 -0.678803 1.033025 1.370315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074662 2.092313 1.824863 0.000000 5 C 2.506581 1.507621 3.486575 2.767435 0.000000 6 H 2.072546 1.077323 2.415548 3.042358 2.195166 7 H 3.246845 2.131210 4.140041 3.593719 1.086086 8 H 2.650595 2.141081 3.719424 2.472930 1.084543 9 C 3.916261 3.622139 4.485074 4.028569 3.503977 10 C 3.622141 3.130343 4.445973 3.619805 2.529697 11 H 4.485075 4.445972 4.972866 4.422292 4.387581 12 H 4.028568 3.619802 4.422290 4.399668 3.761525 13 C 3.503977 2.529697 4.387582 3.761527 1.556296 14 H 4.003942 3.701549 4.907640 3.708577 2.911888 15 H 4.448712 3.443570 5.386452 4.602311 2.164773 16 H 3.788121 2.687363 4.489202 4.297251 2.172042 6 7 8 9 10 6 H 0.000000 7 H 2.480435 0.000000 8 H 3.069300 1.751971 0.000000 9 C 4.003939 4.448712 3.788120 0.000000 10 C 3.701548 3.443570 2.687363 1.315700 0.000000 11 H 4.907638 5.386451 4.489202 1.073421 2.091258 12 H 3.708574 4.602310 4.297250 1.074662 2.092313 13 C 2.911887 2.164773 2.172042 2.506581 1.507621 14 H 4.459570 3.808860 2.653294 2.072546 1.077323 15 H 3.808859 2.393164 2.559506 3.246845 2.131210 16 H 2.653293 2.559506 3.056737 2.650595 2.141081 11 12 13 14 15 11 H 0.000000 12 H 1.824863 0.000000 13 C 3.486575 2.767435 0.000000 14 H 2.415548 3.042358 2.195166 0.000000 15 H 4.140041 3.593719 1.086086 2.480435 0.000000 16 H 3.719424 2.472930 1.084543 3.069300 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2292069 2.4630885 1.8971884 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 220.3808451452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691082838 A.U. after 10 cycles Convg = 0.2509D-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= 1.90D+01 2.31D+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= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.35D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317558 0.000476499 -0.000151195 2 6 0.000102170 -0.000443405 -0.000070595 3 1 0.000035712 0.000008779 -0.000027115 4 1 0.000125033 0.000127551 0.000250166 5 6 0.000023433 -0.000043524 0.000062268 6 1 -0.000084742 -0.000111665 -0.000244535 7 1 -0.000006671 -0.000018555 0.000014180 8 1 0.000012881 0.000005330 0.000024816 9 6 -0.000319382 0.000475297 0.000151174 10 6 -0.000100471 -0.000443809 0.000070615 11 1 -0.000035746 0.000008643 0.000027115 12 1 -0.000125526 0.000127065 -0.000250186 13 6 -0.000023264 -0.000043619 -0.000062266 14 1 0.000085173 -0.000111334 0.000244553 15 1 0.000006742 -0.000018530 -0.000014179 16 1 -0.000012901 0.000005279 -0.000024816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476499 RMS 0.000176370 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 11.30318 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943190 -1.078390 -0.398325 2 6 0 1.537737 -0.026591 0.280189 3 1 0 2.508610 -1.865934 0.062410 4 1 0 1.722461 -1.198743 -1.443236 5 6 0 0.721354 1.107480 -0.285787 6 1 0 1.771257 0.054337 1.328816 7 1 0 1.193171 2.052826 -0.033731 8 1 0 0.681356 1.038663 -1.367468 9 6 0 -1.939040 -1.085817 0.398370 10 6 0 -1.537624 -0.032498 -0.280188 11 1 0 -2.501436 -1.875542 -0.062333 12 1 0 -1.717851 -1.205280 1.443285 13 6 0 -0.725595 1.104718 0.285742 14 1 0 -1.771453 0.047491 -1.328818 15 1 0 -1.201034 2.048238 0.033647 16 1 0 -0.685334 1.036100 1.367426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091221 0.000000 4 H 1.074730 2.092429 1.824868 0.000000 5 C 2.506706 1.507623 3.486648 2.767773 0.000000 6 H 2.072595 1.077357 2.415557 3.042509 2.195074 7 H 3.240366 2.131020 4.134768 3.583232 1.086197 8 H 2.648278 2.140778 3.717539 2.468933 1.084605 9 C 3.963141 3.636468 4.528028 4.100104 3.515155 10 C 3.636469 3.126003 4.455431 3.652528 2.530328 11 H 4.528029 4.455430 5.011608 4.495137 4.397127 12 H 4.100103 3.652526 4.495136 4.490857 3.779983 13 C 3.515156 2.530328 4.397127 3.779983 1.555736 14 H 3.991491 3.680371 4.890363 3.711284 2.902684 15 H 4.455170 3.444787 5.392868 4.612037 2.163940 16 H 3.807634 2.693221 4.508452 4.323403 2.171860 6 7 8 9 10 6 H 0.000000 7 H 2.486901 0.000000 8 H 3.070298 1.751952 0.000000 9 C 3.991489 4.455170 3.807634 0.000000 10 C 3.680370 3.444787 2.693221 1.315696 0.000000 11 H 4.890362 5.392867 4.508452 1.073407 2.091221 12 H 3.711281 4.612037 4.323403 1.074730 2.092429 13 C 2.902684 2.163940 2.171860 2.506706 1.507623 14 H 4.428753 3.806260 2.645787 2.072595 1.077357 15 H 3.806260 2.395157 2.554556 3.240366 2.131020 16 H 2.645786 2.554556 3.057367 2.648278 2.140778 11 12 13 14 15 11 H 0.000000 12 H 1.824868 0.000000 13 C 3.486648 2.767773 0.000000 14 H 2.415557 3.042509 2.195074 0.000000 15 H 4.134768 3.583233 1.086197 2.486901 0.000000 16 H 3.717539 2.468933 1.084605 3.070298 1.751952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2666710 2.4332608 1.8861377 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 220.1898778013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691171680 A.U. after 10 cycles Convg = 0.2405D-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 2.28D+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= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-15 1.42D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 0.000267109 0.000467261 -0.000139711 2 6 0.000104897 -0.000442025 -0.000073340 3 1 0.000030573 0.000007988 -0.000029804 4 1 0.000116443 0.000125581 0.000274369 5 6 0.000024819 -0.000031465 0.000063239 6 1 -0.000081778 -0.000110084 -0.000267845 7 1 -0.000009156 -0.000022367 0.000013301 8 1 0.000013741 0.000006006 0.000030468 9 6 -0.000268898 0.000466248 0.000139691 10 6 -0.000103203 -0.000442434 0.000073359 11 1 -0.000030604 0.000007872 0.000029804 12 1 -0.000116926 0.000125126 -0.000274384 13 6 -0.000024697 -0.000031564 -0.000063237 14 1 0.000082202 -0.000109762 0.000267859 15 1 0.000009242 -0.000022332 -0.000013300 16 1 -0.000013764 0.000005951 -0.000030468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467261 RMS 0.000173871 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 11.61725 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964550 -1.069058 -0.408322 2 6 0 1.535014 -0.033774 0.280697 3 1 0 2.527461 -1.859918 0.049768 4 1 0 1.767247 -1.171914 -1.459824 5 6 0 0.722547 1.104755 -0.281989 6 1 0 1.745883 0.029920 1.335317 7 1 0 1.194681 2.047880 -0.021876 8 1 0 0.688274 1.042583 -1.364327 9 6 0 -1.960436 -1.076566 0.408366 10 6 0 -1.534873 -0.039671 -0.280695 11 1 0 -2.520310 -1.869598 -0.049691 12 1 0 -1.762740 -1.178622 1.459872 13 6 0 -0.726777 1.101988 0.281944 14 1 0 -1.745985 0.023172 -1.335318 15 1 0 -1.202524 2.043285 0.021792 16 1 0 -0.692267 1.039993 1.364284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315698 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074786 2.092536 1.824867 0.000000 5 C 2.506790 1.507636 3.486698 2.768016 0.000000 6 H 2.072643 1.077380 2.415573 3.042643 2.195032 7 H 3.233781 2.130882 4.129445 3.572478 1.086303 8 H 2.646102 2.140471 3.715748 2.465219 1.084663 9 C 4.009059 3.649916 4.569841 4.170713 3.526067 10 C 3.649916 3.120801 4.463749 3.684606 2.530940 11 H 4.569842 4.463749 5.048760 4.567098 4.406456 12 H 4.170713 3.684605 4.567098 4.580991 3.797965 13 C 3.526067 2.530940 4.406456 3.797966 1.555175 14 H 3.977482 3.657828 4.871020 3.713023 2.893609 15 H 4.461170 3.446058 5.398941 4.620848 2.163104 16 H 3.827389 2.699614 4.528143 4.349405 2.171660 6 7 8 9 10 6 H 0.000000 7 H 2.493583 0.000000 8 H 3.071173 1.751925 0.000000 9 C 3.977481 4.461170 3.827388 0.000000 10 C 3.657827 3.446058 2.699614 1.315698 0.000000 11 H 4.871019 5.398941 4.528143 1.073393 2.091191 12 H 3.713021 4.620847 4.349405 1.074786 2.092536 13 C 2.893609 2.163104 2.171660 2.506790 1.507636 14 H 4.396076 3.804220 2.639254 2.072643 1.077380 15 H 3.804220 2.397607 2.549087 3.233782 2.130882 16 H 2.639254 2.549087 3.057976 2.646102 2.140471 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486698 2.768016 0.000000 14 H 2.415573 3.042643 2.195032 0.000000 15 H 4.129446 3.572478 1.086303 2.493583 0.000000 16 H 3.715748 2.465219 1.084663 3.071173 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3054799 2.4048491 1.8754615 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 220.0118768207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691254733 A.U. after 10 cycles Convg = 0.2369D-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= 1.84D+01 2.26D+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 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-15 1.47D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225745 0.000457156 -0.000126189 2 6 0.000109584 -0.000436857 -0.000077309 3 1 0.000026611 0.000007825 -0.000031605 4 1 0.000106585 0.000121243 0.000293122 5 6 0.000025150 -0.000023026 0.000061751 6 1 -0.000076503 -0.000106151 -0.000285926 7 1 -0.000011145 -0.000025453 0.000011897 8 1 0.000013983 0.000006068 0.000034665 9 6 -0.000227495 0.000456298 0.000126169 10 6 -0.000107910 -0.000437279 0.000077328 11 1 -0.000026641 0.000007724 0.000031605 12 1 -0.000107051 0.000120824 -0.000293134 13 6 -0.000025060 -0.000023126 -0.000061750 14 1 0.000076911 -0.000105847 0.000285936 15 1 0.000011243 -0.000025410 -0.000011896 16 1 -0.000014006 0.000006012 -0.000034665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457156 RMS 0.000171350 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 11.93133 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985564 -1.059495 -0.418136 2 6 0 1.532028 -0.041283 0.280891 3 1 0 2.545741 -1.853983 0.036984 4 1 0 1.811848 -1.144034 -1.475462 5 6 0 0.723769 1.102102 -0.278063 6 1 0 1.720050 0.004374 1.340767 7 1 0 1.196265 2.042763 -0.009401 8 1 0 0.695402 1.047070 -1.361011 9 6 0 -1.981486 -1.067083 0.418179 10 6 0 -1.531858 -0.047168 -0.280889 11 1 0 -2.538614 -1.863732 -0.036908 12 1 0 -1.807448 -1.150913 1.475510 13 6 0 -0.727990 1.099330 0.278017 14 1 0 -1.720055 -0.002276 -1.340767 15 1 0 -1.204088 2.038162 0.009317 16 1 0 -0.699412 1.044452 1.360968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315708 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074832 2.092639 1.824862 0.000000 5 C 2.506840 1.507660 3.486728 2.768178 0.000000 6 H 2.072692 1.077392 2.415597 3.042765 2.195038 7 H 3.227082 2.130787 4.124060 3.561454 1.086404 8 H 2.644077 2.140162 3.714062 2.461806 1.084717 9 C 4.054253 3.662772 4.610890 4.240423 3.536739 10 C 3.662772 3.114968 4.471291 3.716248 2.531538 11 H 4.610891 4.471291 5.084901 4.638311 4.415594 12 H 4.240423 3.716247 4.638310 4.669860 3.815515 13 C 3.536739 2.531538 4.415594 3.815515 1.554618 14 H 3.962394 3.634190 4.850158 3.714310 2.884660 15 H 4.466774 3.447343 5.404700 4.628911 2.162274 16 H 3.847193 2.706420 4.548063 4.375070 2.171449 6 7 8 9 10 6 H 0.000000 7 H 2.500467 0.000000 8 H 3.071925 1.751890 0.000000 9 C 3.962393 4.466774 3.847193 0.000000 10 C 3.634189 3.447343 2.706420 1.315708 0.000000 11 H 4.850157 5.404700 4.548063 1.073380 2.091169 12 H 3.714309 4.628911 4.375070 1.074832 2.092639 13 C 2.884660 2.162274 2.171449 2.506840 1.507660 14 H 4.361764 3.802583 2.633622 2.072692 1.077392 15 H 3.802583 2.400431 2.543251 3.227082 2.130787 16 H 2.633622 2.543251 3.058543 2.644077 2.140162 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 C 3.486728 2.768178 0.000000 14 H 2.415597 3.042765 2.195038 0.000000 15 H 4.124060 3.561455 1.086404 2.500467 0.000000 16 H 3.714062 2.461806 1.084717 3.071925 1.751890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3460280 2.3775401 1.8650127 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 219.8441282939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691332262 A.U. after 10 cycles Convg = 0.2414D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+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= 4.52D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 0.000188772 0.000446043 -0.000110784 2 6 0.000115808 -0.000428968 -0.000081977 3 1 0.000023411 0.000007932 -0.000032593 4 1 0.000095569 0.000115114 0.000307830 5 6 0.000024690 -0.000016891 0.000058545 6 1 -0.000069453 -0.000100455 -0.000300041 7 1 -0.000012650 -0.000027767 0.000010159 8 1 0.000013741 0.000005719 0.000037590 9 6 -0.000190480 0.000445324 0.000110765 10 6 -0.000114164 -0.000429410 0.000081995 11 1 -0.000023441 0.000007844 0.000032593 12 1 -0.000096011 0.000114735 -0.000307839 13 6 -0.000024625 -0.000016988 -0.000058544 14 1 0.000069839 -0.000100177 0.000300050 15 1 0.000012756 -0.000027719 -0.000010158 16 1 -0.000013763 0.000005665 -0.000037590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446043 RMS 0.000168543 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 12.24541 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006336 -1.049699 -0.427700 2 6 0 1.528876 -0.049056 0.280735 3 1 0 2.563662 -1.848031 0.024154 4 1 0 1.856274 -1.115254 -1.490024 5 6 0 0.724993 1.099465 -0.274083 6 1 0 1.693954 -0.022088 1.345067 7 1 0 1.197874 2.037462 0.003458 8 1 0 0.702607 1.051940 -1.357576 9 6 0 -2.002297 -1.057367 0.427744 10 6 0 -1.528676 -0.054929 -0.280733 11 1 0 -2.556557 -1.857848 -0.024078 12 1 0 -1.851984 -1.122302 1.490070 13 6 0 -0.729204 1.096688 0.274038 14 1 0 -1.693857 -0.028638 -1.345066 15 1 0 -1.205678 2.032853 -0.003541 16 1 0 -0.706636 1.049294 1.357533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315726 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074871 2.092739 1.824855 0.000000 5 C 2.506859 1.507697 3.486743 2.768264 0.000000 6 H 2.072745 1.077396 2.415630 3.042878 2.195089 7 H 3.220259 2.130727 4.118599 3.550154 1.086501 8 H 2.642209 2.139854 3.712484 2.458703 1.084766 9 C 4.098900 3.675252 4.651453 4.309264 3.547195 10 C 3.675252 3.108682 4.478326 3.747608 2.532132 11 H 4.651453 4.478326 5.120456 4.708878 4.424565 12 H 4.309263 3.747607 4.708877 4.757331 3.832662 13 C 3.547195 2.532132 4.424565 3.832662 1.554070 14 H 3.946588 3.609661 4.828191 3.715532 2.875840 15 H 4.472032 3.448614 5.410171 4.636352 2.161457 16 H 3.866917 2.713554 4.568068 4.400268 2.171232 6 7 8 9 10 6 H 0.000000 7 H 2.507540 0.000000 8 H 3.072554 1.751843 0.000000 9 C 3.946588 4.472032 3.866917 0.000000 10 C 3.609661 3.448614 2.713554 1.315726 0.000000 11 H 4.828190 5.410171 4.568067 1.073368 2.091155 12 H 3.715532 4.636352 4.400268 1.074871 2.092739 13 C 2.875840 2.161457 2.171232 2.506859 1.507697 14 H 4.325983 3.801236 2.628849 2.072745 1.077396 15 H 3.801236 2.403567 2.537154 3.220259 2.130727 16 H 2.628849 2.537154 3.059051 2.642209 2.139854 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 C 3.486743 2.768264 0.000000 14 H 2.415630 3.042878 2.195089 0.000000 15 H 4.118599 3.550154 1.086501 2.507540 0.000000 16 H 3.712484 2.458703 1.084766 3.072554 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3886348 2.3511051 1.8546833 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 219.6845638168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691404073 A.U. after 10 cycles Convg = 0.2491D-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 2.21D+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= 4.39D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-15 1.54D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152765 0.000433345 -0.000093455 2 6 0.000123440 -0.000418597 -0.000086860 3 1 0.000020627 0.000008113 -0.000032847 4 1 0.000083428 0.000107495 0.000319509 5 6 0.000023591 -0.000012092 0.000053908 6 1 -0.000060970 -0.000093309 -0.000311094 7 1 -0.000013749 -0.000029367 0.000008143 8 1 0.000013103 0.000005066 0.000039475 9 6 -0.000154425 0.000432762 0.000093437 10 6 -0.000121835 -0.000419067 0.000086877 11 1 -0.000020658 0.000008035 0.000032847 12 1 -0.000083840 0.000107162 -0.000319516 13 6 -0.000023544 -0.000012184 -0.000053907 14 1 0.000061328 -0.000093062 0.000311101 15 1 0.000013862 -0.000029315 -0.000008142 16 1 -0.000013122 0.000005014 -0.000039475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433345 RMS 0.000165293 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 12.55949 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026950 -1.039671 -0.436968 2 6 0 1.525636 -0.057046 0.280204 3 1 0 2.581390 -1.841984 0.011344 4 1 0 1.900524 -1.085690 -1.503420 5 6 0 0.726198 1.096797 -0.270108 6 1 0 1.667758 -0.049300 1.348153 7 1 0 1.199474 2.031963 0.016521 8 1 0 0.709790 1.057052 -1.354066 9 6 0 -2.022948 -1.047418 0.437011 10 6 0 -1.525406 -0.062907 -0.280202 11 1 0 -2.574308 -1.851868 -0.011268 12 1 0 -1.896347 -1.092908 1.503465 13 6 0 -0.730398 1.094016 0.270063 14 1 0 -1.667557 -0.055750 -1.348151 15 1 0 -1.207256 2.027348 -0.016604 16 1 0 -0.713838 1.054378 1.354023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315752 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074905 2.092837 1.824847 0.000000 5 C 2.506850 1.507746 3.486744 2.768276 0.000000 6 H 2.072803 1.077392 2.415677 3.042984 2.195186 7 H 3.213301 2.130697 4.113050 3.538567 1.086592 8 H 2.640497 2.139546 3.711016 2.455911 1.084810 9 C 4.143136 3.687530 4.691744 4.377257 3.557454 10 C 3.687530 3.102088 4.485074 3.778803 2.532733 11 H 4.691744 4.485074 5.155757 4.778877 4.433392 12 H 4.377256 3.778802 4.778877 4.843309 3.849430 13 C 3.557454 2.532733 4.433392 3.849430 1.553533 14 H 3.930360 3.584414 4.805455 3.716999 2.867159 15 H 4.476986 3.449855 5.415381 4.643267 2.160656 16 H 3.886465 2.720955 4.588052 4.424902 2.171014 6 7 8 9 10 6 H 0.000000 7 H 2.514794 0.000000 8 H 3.073061 1.751785 0.000000 9 C 3.930360 4.476986 3.886465 0.000000 10 C 3.584414 3.449855 2.720955 1.315752 0.000000 11 H 4.805455 5.415381 4.588052 1.073356 2.091149 12 H 3.716999 4.643267 4.424902 1.074905 2.092837 13 C 2.867159 2.160656 2.171014 2.506850 1.507746 14 H 4.288871 3.800097 2.624908 2.072803 1.077392 15 H 3.800097 2.406963 2.530878 3.213301 2.130697 16 H 2.624908 2.530878 3.059488 2.640497 2.139546 11 12 13 14 15 11 H 0.000000 12 H 1.824847 0.000000 13 C 3.486744 2.768276 0.000000 14 H 2.415677 3.042984 2.195186 0.000000 15 H 4.113050 3.538567 1.086592 2.514794 0.000000 16 H 3.711016 2.455911 1.084810 3.073061 1.751785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4335740 2.3253682 1.8443901 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 219.5315130154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691469583 A.U. after 10 cycles Convg = 0.2502D-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= 1.76D+01 2.18D+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= 4.26D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-15 1.56D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115213 0.000418319 -0.000074035 2 6 0.000132488 -0.000405554 -0.000091540 3 1 0.000017997 0.000008240 -0.000032387 4 1 0.000070127 0.000098508 0.000328694 5 6 0.000021922 -0.000007956 0.000047892 6 1 -0.000051237 -0.000084848 -0.000319525 7 1 -0.000014507 -0.000030287 0.000005854 8 1 0.000012116 0.000004159 0.000040467 9 6 -0.000116816 0.000417879 0.000074018 10 6 -0.000130933 -0.000406058 0.000091557 11 1 -0.000018029 0.000008172 0.000032387 12 1 -0.000070504 0.000098225 -0.000328700 13 6 -0.000021891 -0.000008041 -0.000047892 14 1 0.000051562 -0.000084638 0.000319530 15 1 0.000014623 -0.000030232 -0.000005853 16 1 -0.000012132 0.000004111 -0.000040467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418319 RMS 0.000161501 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 12.87357 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047476 -1.029411 -0.445902 2 6 0 1.522385 -0.065211 0.279280 3 1 0 2.599073 -1.835771 -0.001388 4 1 0 1.944589 -1.055450 -1.515583 5 6 0 0.727367 1.094058 -0.266188 6 1 0 1.641618 -0.077109 1.349975 7 1 0 1.201035 2.026259 0.029627 8 1 0 0.716862 1.062278 -1.350522 9 6 0 -2.043514 -1.037236 0.445944 10 6 0 -1.522124 -0.071059 -0.279277 11 1 0 -2.592015 -1.845723 0.001463 12 1 0 -1.940528 -1.062837 1.515627 13 6 0 -0.731556 1.091272 0.266143 14 1 0 -1.641310 -0.083458 -1.349972 15 1 0 -1.208796 2.021638 -0.029710 16 1 0 -0.720930 1.059577 1.350478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315785 0.000000 3 H 1.073345 2.091152 0.000000 4 H 1.074933 2.092932 1.824839 0.000000 5 C 2.506812 1.507811 3.486732 2.768213 0.000000 6 H 2.072866 1.077380 2.415739 3.043086 2.195329 7 H 3.206198 2.130689 4.107401 3.526681 1.086677 8 H 2.638946 2.139241 3.709659 2.453433 1.084850 9 C 4.187081 3.699762 4.731952 4.444422 3.567538 10 C 3.699762 3.095327 4.491736 3.809931 2.533353 11 H 4.731952 4.491736 5.191097 4.848374 4.442099 12 H 4.444422 3.809931 4.848374 4.927720 3.865840 13 C 3.567538 2.533353 4.442099 3.865840 1.553010 14 H 3.913989 3.558617 4.782272 3.718987 2.858629 15 H 4.481676 3.451052 5.420357 4.649745 2.159873 16 H 3.905756 2.728567 4.607928 4.448893 2.170798 6 7 8 9 10 6 H 0.000000 7 H 2.522219 0.000000 8 H 3.073445 1.751712 0.000000 9 C 3.913989 4.481676 3.905756 0.000000 10 C 3.558617 3.451052 2.728567 1.315785 0.000000 11 H 4.782272 5.420357 4.607928 1.073345 2.091152 12 H 3.718987 4.649745 4.448893 1.074933 2.092932 13 C 2.858629 2.159873 2.170798 2.506812 1.507811 14 H 4.250573 3.799096 2.621772 2.072866 1.077380 15 H 3.799096 2.410566 2.524495 3.206199 2.130689 16 H 2.621772 2.524495 3.059846 2.638946 2.139241 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768213 0.000000 14 H 2.415739 3.043086 2.195329 0.000000 15 H 4.107401 3.526681 1.086677 2.522219 0.000000 16 H 3.709659 2.453433 1.084850 3.073445 1.751712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4811068 2.3001770 1.8340611 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 219.3834514768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691527887 A.U. after 10 cycles Convg = 0.2467D-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 2.16D+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= 4.13D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.02D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 1.56D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074224 0.000400205 -0.000052322 2 6 0.000142972 -0.000389485 -0.000095658 3 1 0.000015330 0.000008207 -0.000031170 4 1 0.000055603 0.000088181 0.000335469 5 6 0.000019709 -0.000004015 0.000040468 6 1 -0.000040350 -0.000075130 -0.000325336 7 1 -0.000014942 -0.000030497 0.000003296 8 1 0.000010798 0.000003036 0.000040603 9 6 -0.000075758 0.000399921 0.000052305 10 6 -0.000141478 -0.000390027 0.000095674 11 1 -0.000015362 0.000008149 0.000031170 12 1 -0.000055941 0.000087954 -0.000335473 13 6 -0.000019693 -0.000004092 -0.000040468 14 1 0.000040638 -0.000074961 0.000325340 15 1 0.000015059 -0.000030439 -0.000003295 16 1 -0.000010810 0.000002993 -0.000040603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400205 RMS 0.000157120 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 13.18766 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067989 -1.018917 -0.454464 2 6 0 1.519202 -0.073505 0.277946 3 1 0 2.616868 -1.829317 -0.013978 4 1 0 1.988455 -1.024646 -1.526460 5 6 0 0.728483 1.091203 -0.262376 6 1 0 1.615707 -0.105355 1.350503 7 1 0 1.202531 2.020344 0.042609 8 1 0 0.723731 1.067485 -1.346992 9 6 0 -2.064067 -1.026820 0.454506 10 6 0 -1.518909 -0.079341 -0.277943 11 1 0 -2.609835 -1.839337 0.014053 12 1 0 -1.984512 -1.032200 1.526502 13 6 0 -0.732661 1.088413 0.262331 14 1 0 -1.615291 -0.111605 -1.350498 15 1 0 -1.210269 2.015716 -0.042692 16 1 0 -0.727819 1.064757 1.346949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315826 0.000000 3 H 1.073334 2.091164 0.000000 4 H 1.074957 2.093024 1.824829 0.000000 5 C 2.506748 1.507890 3.486709 2.768078 0.000000 6 H 2.072935 1.077360 2.415818 3.043181 2.195517 7 H 3.198938 2.130696 4.101639 3.514486 1.086757 8 H 2.637557 2.138938 3.708417 2.451274 1.084886 9 C 4.230860 3.712115 4.772278 4.510783 3.577468 10 C 3.712115 3.088554 4.498527 3.841093 2.534006 11 H 4.772278 4.498527 5.226788 4.917436 4.450713 12 H 4.510783 3.841093 4.917435 5.010499 3.881915 13 C 3.577468 2.534006 4.450713 3.881915 1.552504 14 H 3.897774 3.532468 4.758991 3.721773 2.850269 15 H 4.486149 3.452197 5.425135 4.655878 2.159107 16 H 3.924708 2.736331 4.627604 4.472161 2.170585 6 7 8 9 10 6 H 0.000000 7 H 2.529802 0.000000 8 H 3.073704 1.751623 0.000000 9 C 3.897774 4.486149 3.924708 0.000000 10 C 3.532468 3.452197 2.736331 1.315826 0.000000 11 H 4.758991 5.425135 4.627604 1.073334 2.091164 12 H 3.721773 4.655878 4.472161 1.074957 2.093024 13 C 2.850269 2.159107 2.170585 2.506748 1.507890 14 H 4.211270 3.798167 2.619406 2.072935 1.077360 15 H 3.798167 2.414312 2.518075 3.198938 2.130696 16 H 2.619406 2.518075 3.060118 2.637557 2.138938 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 C 3.486709 2.768078 0.000000 14 H 2.415818 3.043181 2.195517 0.000000 15 H 4.101639 3.514486 1.086757 2.529802 0.000000 16 H 3.708417 2.451274 1.084886 3.073704 1.751623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5315132 2.2753770 1.8236231 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 219.2387733725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691577815 A.U. after 10 cycles Convg = 0.2503D-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 2.13D+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= 4.00D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 1.54D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 0.000028308 0.000378293 -0.000028150 2 6 0.000154797 -0.000370038 -0.000098907 3 1 0.000012476 0.000007898 -0.000029097 4 1 0.000039817 0.000076539 0.000339481 5 6 0.000016977 0.000000089 0.000031643 6 1 -0.000028396 -0.000064222 -0.000328114 7 1 -0.000015022 -0.000029888 0.000000515 8 1 0.000009161 0.000001745 0.000039809 9 6 -0.000029758 0.000378184 0.000028135 10 6 -0.000153377 -0.000370626 0.000098922 11 1 -0.000012506 0.000007851 0.000029096 12 1 -0.000040110 0.000076372 -0.000339485 13 6 -0.000016977 0.000000023 -0.000031643 14 1 0.000028642 -0.000064099 0.000328118 15 1 0.000015136 -0.000029831 -0.000000514 16 1 -0.000009168 0.000001708 -0.000039809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378293 RMS 0.000152179 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 13.50173 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001440 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957050 -1.208237 -0.252747 2 6 0 1.412579 0.009957 0.277185 3 1 0 1.305505 -2.121609 0.199059 4 1 0 0.836830 -1.281089 -1.319369 5 6 0 0.997179 1.204546 -0.260751 6 1 0 1.805513 0.007489 1.278725 7 1 0 1.296207 2.129469 0.199704 8 1 0 0.808228 1.277001 -1.315176 9 6 0 -0.952223 -1.211775 0.252700 10 6 0 -1.412691 0.004626 -0.277102 11 1 0 -1.297540 -2.126518 -0.198732 12 1 0 -0.831173 -1.284080 1.319260 13 6 0 -1.001939 1.200878 0.260724 14 1 0 -1.805349 0.000574 -1.278752 15 1 0 -1.304389 2.124577 -0.199960 16 1 0 -0.813292 1.274261 1.315135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404397 0.000000 3 H 1.076938 2.135683 0.000000 4 H 1.075845 2.132433 1.797707 0.000000 5 C 2.413131 1.374400 3.371913 2.706430 0.000000 6 H 2.131499 1.075866 2.439005 3.057593 2.111004 7 H 3.385265 2.124117 4.251088 3.761717 1.075602 8 H 2.706901 2.122794 3.753764 2.558254 1.073668 9 C 1.975048 2.661864 2.434751 2.382628 3.146809 10 C 2.662200 2.879134 3.483704 2.792800 2.692128 11 H 2.435023 3.483643 2.633269 2.554626 4.045438 12 H 2.382163 2.791930 2.553761 3.121635 3.468799 13 C 3.147241 2.692296 4.045617 3.469571 2.066016 14 H 3.185084 3.574365 4.045368 2.936907 3.215592 15 H 4.027970 3.475802 5.000086 4.175698 2.479388 16 H 3.428581 2.762301 4.155341 4.024094 2.401267 6 7 8 9 10 6 H 0.000000 7 H 2.434435 0.000000 8 H 3.055252 1.805460 0.000000 9 C 3.185034 4.027674 3.428036 0.000000 10 C 3.574555 3.475692 2.762068 1.404405 0.000000 11 H 4.045467 4.999970 4.155075 1.076935 2.135691 12 H 2.936308 4.175101 4.023310 1.075840 2.132439 13 C 3.215943 2.479411 2.401242 2.413179 1.374407 14 H 4.424823 4.041989 2.908844 2.131422 1.075872 15 H 4.042284 2.631132 2.534806 3.385287 2.124117 16 H 2.909325 2.534867 3.089963 2.707111 2.122846 11 12 13 14 15 11 H 0.000000 12 H 1.797638 0.000000 13 C 3.371950 2.706413 0.000000 14 H 2.439024 3.057617 2.110967 0.000000 15 H 4.251101 3.761769 1.075605 2.434366 0.000000 16 H 3.753877 2.558407 1.073665 3.055276 1.805472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5899257 4.0326292 2.4707142 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 231.7477343665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620539377 A.U. after 13 cycles Convg = 0.8054D-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 3.30D+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= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.33D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 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 -0.012705505 -0.002321041 0.001521207 2 6 0.000083673 0.003508953 0.000345787 3 1 -0.000023305 0.000170146 -0.000214370 4 1 0.000406605 -0.000038557 0.000241631 5 6 0.012506530 -0.001155894 -0.002207634 6 1 0.000008997 0.000129423 -0.000001374 7 1 0.000088379 -0.000090309 -0.000022642 8 1 -0.000441018 -0.000182785 0.000490799 9 6 0.012688495 -0.002283611 -0.001491251 10 6 -0.000048691 0.003494525 -0.000377035 11 1 0.000044194 0.000167496 0.000195133 12 1 -0.000441558 -0.000036008 -0.000231087 13 6 -0.012477849 -0.001216153 0.002199853 14 1 -0.000034414 0.000132071 0.000011866 15 1 -0.000093625 -0.000092850 0.000028471 16 1 0.000439091 -0.000185405 -0.000489356 ------------------------------------------------------------------- Cartesian Forces: Max 0.012705505 RMS 0.003787660 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 0.31413 # 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 0.934048 -1.212057 -0.249486 2 6 0 1.412553 0.016418 0.277679 3 1 0 1.305660 -2.120489 0.195837 4 1 0 0.844715 -1.282508 -1.320495 5 6 0 1.019959 1.201933 -0.264160 6 1 0 1.806578 0.010051 1.278734 7 1 0 1.298983 2.130424 0.200418 8 1 0 0.797463 1.274017 -1.311163 9 6 0 -0.929255 -1.215532 0.249479 10 6 0 -1.412638 0.011063 -0.277634 11 1 0 -1.297482 -2.125409 -0.195694 12 1 0 -0.839481 -1.285569 1.320489 13 6 0 -1.024672 1.198145 0.264124 14 1 0 -1.806659 0.003137 -1.278681 15 1 0 -1.307246 2.125495 -0.200588 16 1 0 -0.802470 1.271222 1.311120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419866 0.000000 3 H 1.077802 2.141143 0.000000 4 H 1.077035 2.136308 1.792748 0.000000 5 C 2.415563 1.361311 3.366261 2.705366 0.000000 6 H 2.142501 1.075828 2.441881 3.058084 2.102350 7 H 3.392311 2.118465 4.250921 3.763993 1.075073 8 H 2.706728 2.117619 3.748597 2.556979 1.072807 9 C 1.928957 2.646236 2.411777 2.369868 3.147602 10 C 2.646460 2.879255 3.486665 2.802950 2.708484 11 H 2.411810 3.486516 2.632426 2.562160 4.055419 12 H 2.369732 2.802549 2.561945 3.132304 3.486588 13 C 3.147928 2.708640 4.055668 3.487014 2.111780 14 H 3.169766 3.575718 4.046050 2.946934 3.233595 15 H 4.020577 3.474803 5.001281 4.183254 2.504573 16 H 3.408469 2.747519 4.146296 4.019969 2.409887 6 7 8 9 10 6 H 0.000000 7 H 2.432365 0.000000 8 H 3.053439 1.808268 0.000000 9 C 3.169575 4.020308 3.408080 0.000000 10 C 3.575701 3.474639 2.747322 1.419874 0.000000 11 H 4.045901 5.001065 4.145980 1.077796 2.141141 12 H 2.946524 4.182893 4.019534 1.077046 2.136296 13 C 3.233725 2.504511 2.409867 2.415607 1.361316 14 H 4.426726 4.044514 2.897868 2.142491 1.075830 15 H 4.044675 2.636903 2.527486 3.392330 2.118458 16 H 2.898056 2.527447 3.071833 2.706862 2.117651 11 12 13 14 15 11 H 0.000000 12 H 1.792737 0.000000 13 C 3.366283 2.705372 0.000000 14 H 2.441890 3.058085 2.102330 0.000000 15 H 4.250918 3.764019 1.075073 2.432303 0.000000 16 H 3.748683 2.557076 1.072808 3.053442 1.808271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5876756 4.0303586 2.4690633 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 231.7331395459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623950564 A.U. after 10 cycles Convg = 0.6916D-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= 2.52D+01 3.13D+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= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.19D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.32D-08. Inverted reduced A of dimension 314 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 -0.022881800 -0.003806526 0.003280362 2 6 -0.000007334 0.005609443 0.000717351 3 1 -0.000096142 0.000246242 -0.000261908 4 1 0.000525552 -0.000117633 0.000219477 5 6 0.022661119 -0.001844136 -0.003946113 6 1 0.000152699 0.000209602 -0.000028458 7 1 0.000353486 -0.000014102 -0.000008361 8 1 -0.000817324 -0.000261045 0.000660288 9 6 0.022877934 -0.003729306 -0.003258687 10 6 0.000000464 0.005601036 -0.000729302 11 1 0.000095393 0.000242978 0.000257472 12 1 -0.000533801 -0.000121695 -0.000224763 13 6 -0.022640047 -0.001947026 0.003944433 14 1 -0.000155380 0.000208201 0.000028986 15 1 -0.000355834 -0.000015078 0.000010389 16 1 0.000821016 -0.000260954 -0.000661166 ------------------------------------------------------------------- Cartesian Forces: Max 0.022881800 RMS 0.006814139 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 0.62815 # 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 0.910961 -1.215734 -0.245886 2 6 0 1.412472 0.021986 0.278384 3 1 0 1.304433 -2.118989 0.193377 4 1 0 0.849967 -1.284021 -1.320250 5 6 0 1.042894 1.200034 -0.267865 6 1 0 1.808975 0.012174 1.278379 7 1 0 1.304818 2.131280 0.200274 8 1 0 0.787319 1.271349 -1.306613 9 6 0 -0.906171 -1.219132 0.245889 10 6 0 -1.412567 0.016624 -0.278348 11 1 0 -1.296256 -2.123910 -0.193258 12 1 0 -0.844793 -1.287126 1.320251 13 6 0 -1.047589 1.196146 0.267826 14 1 0 -1.809075 0.005242 -1.278325 15 1 0 -1.313103 2.126321 -0.200420 16 1 0 -0.792287 1.268565 1.306566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434686 0.000000 3 H 1.078722 2.145384 0.000000 4 H 1.078258 2.139556 1.787393 0.000000 5 C 2.419468 1.350101 3.361110 2.704675 0.000000 6 H 2.153502 1.075779 2.444104 3.058217 2.094938 7 H 3.399512 2.113483 4.250274 3.766054 1.074698 8 H 2.706661 2.112804 3.743230 2.556175 1.072102 9 C 1.882505 2.630121 2.387314 2.353938 3.148835 10 C 2.630312 2.879379 3.487901 2.810035 2.725776 11 H 2.387333 3.487768 2.629276 2.565501 4.065193 12 H 2.353839 2.809717 2.565349 3.137589 3.503062 13 C 3.149124 2.725924 4.065423 3.503417 2.158031 14 H 3.155203 3.577987 4.046257 2.955412 3.253042 15 H 4.014706 3.476527 5.002922 4.190862 2.532445 16 H 3.388643 2.733510 4.136537 4.014082 2.418970 6 7 8 9 10 6 H 0.000000 7 H 2.430452 0.000000 8 H 3.051473 1.810523 0.000000 9 C 3.155023 4.014450 3.388313 0.000000 10 C 3.577953 3.476352 2.733342 1.434696 0.000000 11 H 4.046113 5.002709 4.136258 1.078722 2.145380 12 H 2.955067 4.190546 4.013727 1.078260 2.139544 13 C 3.253147 2.532362 2.418967 2.419513 1.350106 14 H 4.430245 4.050015 2.888787 2.153498 1.075780 15 H 4.050166 2.648413 2.523175 3.399535 2.113477 16 H 2.888923 2.523095 3.053501 2.706776 2.112830 11 12 13 14 15 11 H 0.000000 12 H 1.787382 0.000000 13 C 3.361132 2.704693 0.000000 14 H 2.444104 3.058210 2.094922 0.000000 15 H 4.250271 3.766083 1.074700 2.430400 0.000000 16 H 3.743306 2.556267 1.072102 3.051475 1.810525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5843985 4.0263453 2.4662584 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 231.7116689081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628933097 A.U. after 11 cycles Convg = 0.3467D-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= 2.44D+01 2.91D+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= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.12D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-14 2.52D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029358483 -0.004504983 0.004697118 2 6 -0.000115102 0.005997195 0.001187637 3 1 -0.000294912 0.000268290 -0.000272939 4 1 0.000354375 -0.000136918 0.000295743 5 6 0.029219730 -0.001540273 -0.005345222 6 1 0.000308525 0.000199380 -0.000055571 7 1 0.000877597 0.000034340 -0.000127169 8 1 -0.000910832 -0.000297158 0.000773097 9 6 0.029356963 -0.004404581 -0.004687517 10 6 0.000103709 0.005989546 -0.001195501 11 1 0.000293797 0.000268682 0.000271470 12 1 -0.000358912 -0.000140017 -0.000295305 13 6 -0.029202219 -0.001665195 0.005343618 14 1 -0.000309181 0.000197369 0.000055356 15 1 -0.000879241 0.000030545 0.000129025 16 1 0.000914185 -0.000296222 -0.000773838 ------------------------------------------------------------------- Cartesian Forces: Max 0.029358483 RMS 0.008728361 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 0.94216 # 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 0.887894 -1.219072 -0.241960 2 6 0 1.412307 0.026453 0.279338 3 1 0 1.301120 -2.117463 0.191388 4 1 0 0.851998 -1.285238 -1.318752 5 6 0 1.066010 1.198907 -0.271921 6 1 0 1.812390 0.013537 1.277818 7 1 0 1.315175 2.132114 0.198657 8 1 0 0.778928 1.269002 -1.301897 9 6 0 -0.883105 -1.222390 0.241969 10 6 0 -1.412411 0.021086 -0.279307 11 1 0 -1.292951 -2.122377 -0.191278 12 1 0 -0.846858 -1.288364 1.318762 13 6 0 -1.070693 1.194921 0.271882 14 1 0 -1.812491 0.006585 -1.277767 15 1 0 -1.323475 2.127110 -0.198788 16 1 0 -0.783869 1.266229 1.301846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448480 0.000000 3 H 1.079653 2.148599 0.000000 4 H 1.079420 2.142048 1.781806 0.000000 5 C 2.424716 1.341065 3.356820 2.704187 0.000000 6 H 2.164195 1.075730 2.445994 3.057996 2.088989 7 H 3.406928 2.109443 4.249606 3.767672 1.074431 8 H 2.706631 2.108412 3.737744 2.555340 1.071531 9 C 1.835930 2.613412 2.361049 2.334605 3.150526 10 C 2.613579 2.879435 3.486860 2.813268 2.744064 11 H 2.361062 3.486742 2.622148 2.563749 4.074570 12 H 2.334528 2.813001 2.563628 3.137292 3.517933 13 C 3.150787 2.744205 4.074784 3.518244 2.204821 14 H 3.141212 3.581102 4.045314 2.961417 3.274008 15 H 4.011104 3.482222 5.005710 4.198943 2.564478 16 H 3.369696 2.721352 4.126702 4.006691 2.429677 6 7 8 9 10 6 H 0.000000 7 H 2.429028 0.000000 8 H 3.049453 1.812232 0.000000 9 C 3.141049 4.010861 3.369408 0.000000 10 C 3.581066 3.482041 2.721203 1.448492 0.000000 11 H 4.045183 5.005503 4.126452 1.079653 2.148593 12 H 2.961118 4.198653 4.006389 1.079421 2.142039 13 C 3.274102 2.564382 2.429684 2.424764 1.341069 14 H 4.435180 4.059556 2.882660 2.164194 1.075731 15 H 4.059705 2.668419 2.524539 3.406956 2.109438 16 H 2.882772 2.524434 3.036745 2.706735 2.108433 11 12 13 14 15 11 H 0.000000 12 H 1.781796 0.000000 13 C 3.356841 2.704212 0.000000 14 H 2.445988 3.057989 2.088975 0.000000 15 H 4.249603 3.767703 1.074433 2.428983 0.000000 16 H 3.737811 2.555425 1.071531 3.049454 1.812234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5802437 4.0201938 2.4623078 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 231.6794940990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634790524 A.U. after 11 cycles Convg = 0.3009D-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= 2.37D+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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.80D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.79D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-14 2.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032027240 -0.004369842 0.005620313 2 6 -0.000289461 0.005133607 0.001608378 3 1 -0.000576813 0.000258335 -0.000229452 4 1 0.000002583 -0.000114963 0.000395397 5 6 0.032422183 -0.000805658 -0.006280307 6 1 0.000458624 0.000109622 -0.000085312 7 1 0.001557404 0.000070388 -0.000310600 8 1 -0.000765665 -0.000262577 0.000793430 9 6 0.032027066 -0.004258169 -0.005613029 10 6 0.000279651 0.005127707 -0.001614663 11 1 0.000575285 0.000259957 0.000228592 12 1 -0.000005811 -0.000116338 -0.000394858 13 6 -0.032409014 -0.000941394 0.006279056 14 1 -0.000458397 0.000107102 0.000084929 15 1 -0.001558798 0.000063909 0.000312092 16 1 0.000768404 -0.000261685 -0.000793966 ------------------------------------------------------------------- Cartesian Forces: Max 0.032422183 RMS 0.009575447 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 1.25615 # 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 0.865176 -1.221929 -0.237775 2 6 0 1.412020 0.029797 0.280509 3 1 0 1.295479 -2.116049 0.189936 4 1 0 0.850726 -1.286072 -1.316222 5 6 0 1.089370 1.198437 -0.276312 6 1 0 1.816800 0.013889 1.277014 7 1 0 1.330991 2.132885 0.195366 8 1 0 0.772901 1.267244 -1.297275 9 6 0 -0.860387 -1.225167 0.237788 10 6 0 -1.412130 0.024427 -0.280482 11 1 0 -1.287321 -2.120945 -0.189832 12 1 0 -0.845610 -1.289204 1.316239 13 6 0 -1.094044 1.194354 0.276271 14 1 0 -1.816896 0.006914 -1.276966 15 1 0 -1.339303 2.127816 -0.195486 16 1 0 -0.777823 1.264480 1.297221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460984 0.000000 3 H 1.080531 2.150917 0.000000 4 H 1.080450 2.143855 1.776283 0.000000 5 C 2.431033 1.334119 3.353459 2.703914 0.000000 6 H 2.174263 1.075696 2.447478 3.057462 2.084498 7 H 3.414582 2.106370 4.249086 3.768929 1.074269 8 H 2.706851 2.104555 3.732501 2.554573 1.071098 9 C 1.789899 2.596266 2.333178 2.312264 3.152731 10 C 2.596411 2.879334 3.483401 2.812594 2.763299 11 H 2.333189 3.483296 2.610575 2.556758 4.083435 12 H 2.312201 2.812364 2.556657 3.131680 3.531108 13 C 3.152969 2.763434 4.083632 3.531385 2.252257 14 H 3.127856 3.584990 4.042976 2.964720 3.296577 15 H 4.010275 3.492568 5.010091 4.207958 2.601678 16 H 3.352296 2.711744 4.117358 3.998446 2.442699 6 7 8 9 10 6 H 0.000000 7 H 2.428192 0.000000 8 H 3.047554 1.813498 0.000000 9 C 3.127712 4.010044 3.352039 0.000000 10 C 3.584954 3.492384 2.711609 1.460996 0.000000 11 H 4.042860 5.009891 4.117132 1.080532 2.150911 12 H 2.964459 4.207689 3.998182 1.080451 2.143849 13 C 3.296664 2.601573 2.442713 2.431082 1.334123 14 H 4.441465 4.073906 2.880259 2.174262 1.075697 15 H 4.074055 2.698752 2.532968 3.414613 2.106365 16 H 2.880356 2.532846 3.022608 2.706946 2.104572 11 12 13 14 15 11 H 0.000000 12 H 1.776274 0.000000 13 C 3.353479 2.703944 0.000000 14 H 2.447467 3.057455 2.084485 0.000000 15 H 4.249083 3.768961 1.074271 2.428152 0.000000 16 H 3.732562 2.554654 1.071099 3.047554 1.813500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756991 4.0111822 2.4571461 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 231.6345130177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640935641 A.U. after 11 cycles Convg = 0.2398D-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= 2.31D+01 2.62D+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= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.97D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-14 2.32D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 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 -0.031443492 -0.003626045 0.005954087 2 6 -0.000490144 0.003719300 0.001865758 3 1 -0.000845139 0.000220601 -0.000160493 4 1 -0.000371436 -0.000068069 0.000462244 5 6 0.033101567 -0.000105265 -0.006711406 6 1 0.000578144 -0.000027115 -0.000118462 7 1 0.002266701 0.000076203 -0.000510289 8 1 -0.000465402 -0.000169911 0.000739592 9 6 0.031442405 -0.003515206 -0.005948117 10 6 0.000484282 0.003715190 -0.001871061 11 1 0.000843674 0.000223326 0.000159900 12 1 0.000368785 -0.000067722 -0.000461770 13 6 -0.033092297 -0.000242479 0.006710484 14 1 -0.000577248 -0.000029999 0.000118053 15 1 -0.002267764 0.000066955 0.000511469 16 1 0.000467363 -0.000169764 -0.000739989 ------------------------------------------------------------------- Cartesian Forces: Max 0.033101567 RMS 0.009579804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033410735 Current lowest Hessian eigenvalue = 0.0004241269 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 1.57013 # 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 0.843286 -1.224183 -0.233480 2 6 0 1.411603 0.032102 0.281840 3 1 0 1.287692 -2.114834 0.188986 4 1 0 0.846510 -1.286440 -1.312995 5 6 0 1.113123 1.198432 -0.280989 6 1 0 1.822178 0.013032 1.275902 7 1 0 1.353027 2.133431 0.190309 8 1 0 0.769705 1.266347 -1.292944 9 6 0 -0.838498 -1.227344 0.233498 10 6 0 -1.411717 0.026729 -0.281816 11 1 0 -1.279543 -2.119704 -0.188886 12 1 0 -0.841416 -1.289564 1.313016 13 6 0 -1.117791 1.194251 0.280948 14 1 0 -1.822264 0.006031 -1.275858 15 1 0 -1.361346 2.128272 -0.190419 16 1 0 -0.774613 1.263582 1.292888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472003 0.000000 3 H 1.081311 2.152513 0.000000 4 H 1.081313 2.145083 1.771108 0.000000 5 C 2.438060 1.328982 3.350983 2.703832 0.000000 6 H 2.183384 1.075683 2.448443 3.056623 2.081308 7 H 3.422427 2.104137 4.248768 3.769881 1.074197 8 H 2.707511 2.101270 3.727842 2.554021 1.070795 9 C 1.745415 2.579050 2.304409 2.287878 3.155616 10 C 2.579177 2.879040 3.477751 2.808440 2.783470 11 H 2.304419 3.477660 2.594900 2.545202 4.091866 12 H 2.287825 2.808242 2.545116 3.121704 3.542767 13 C 3.155833 2.783600 4.092047 3.543016 2.300602 14 H 3.115306 3.589568 4.039265 2.965505 3.320856 15 H 4.012632 3.508020 5.016503 4.218420 2.644958 16 H 3.337120 2.705236 4.109184 3.990148 2.458634 6 7 8 9 10 6 H 0.000000 7 H 2.427902 0.000000 8 H 3.045893 1.814425 0.000000 9 C 3.115178 4.012413 3.336890 0.000000 10 C 3.589533 3.507835 2.705113 1.472015 0.000000 11 H 4.039163 5.016311 4.108978 1.081311 2.152506 12 H 2.965277 4.218169 3.989914 1.081314 2.145078 13 C 3.320939 2.644848 2.458653 2.438110 1.328986 14 H 4.448987 4.093648 2.882185 2.183384 1.075684 15 H 4.093796 2.740949 2.549481 3.422461 2.104133 16 H 2.882271 2.549348 3.011885 2.707601 2.101285 11 12 13 14 15 11 H 0.000000 12 H 1.771100 0.000000 13 C 3.351001 2.703865 0.000000 14 H 2.448429 3.056615 2.081296 0.000000 15 H 4.248764 3.769914 1.074198 2.427866 0.000000 16 H 3.727899 2.554099 1.070795 3.045893 1.814427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5714208 3.9981361 2.4505877 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 231.5720708856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646938792 A.U. after 11 cycles Convg = 0.1851D-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= 2.26D+01 2.56D+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= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-14 2.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028329399 -0.002558555 0.005665914 2 6 -0.000624984 0.002294772 0.001920245 3 1 -0.001009286 0.000170905 -0.000097968 4 1 -0.000644508 -0.000007961 0.000468862 5 6 0.032128017 0.000302874 -0.006676288 6 1 0.000655340 -0.000174664 -0.000153174 7 1 0.002890532 0.000038691 -0.000683529 8 1 -0.000103002 -0.000043359 0.000638756 9 6 0.028326157 -0.002458104 -0.005660851 10 6 0.000623105 0.002292074 -0.001924808 11 1 0.001008057 0.000174318 0.000097508 12 1 0.000642142 -0.000006344 -0.000468476 13 6 -0.032121324 0.000170370 0.006675617 14 1 -0.000653881 -0.000177738 0.000152777 15 1 -0.002891096 0.000027011 0.000684448 16 1 0.000104127 -0.000044290 -0.000639032 ------------------------------------------------------------------- Cartesian Forces: Max 0.032128017 RMS 0.008986609 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 1.88408 # 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 0.822869 -1.225739 -0.229313 2 6 0 1.411116 0.033506 0.283258 3 1 0 1.278385 -2.113827 0.188371 4 1 0 0.840103 -1.286230 -1.309482 5 6 0 1.137527 1.198665 -0.285894 6 1 0 1.828502 0.010837 1.274414 7 1 0 1.381877 2.133468 0.183498 8 1 0 0.769706 1.266547 -1.289039 9 6 0 -0.818085 -1.228827 0.229334 10 6 0 -1.411230 0.028132 -0.283238 11 1 0 -1.270245 -2.118665 -0.188274 12 1 0 -0.835030 -1.289337 1.309508 13 6 0 -1.142190 1.194384 0.285852 14 1 0 -1.828572 0.003807 -1.274373 15 1 0 -1.390198 2.128193 -0.183601 16 1 0 -0.774607 1.263771 1.288981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481372 0.000000 3 H 1.081969 2.153523 0.000000 4 H 1.081999 2.145830 1.766514 0.000000 5 C 2.445393 1.325285 3.349235 2.703868 0.000000 6 H 2.191258 1.075692 2.448737 3.055460 2.079169 7 H 3.430331 2.102533 4.248558 3.770523 1.074193 8 H 2.708751 2.098550 3.724033 2.553829 1.070607 9 C 1.703847 2.562368 2.275981 2.262927 3.159525 10 C 2.562479 2.878643 3.470509 2.801647 2.804696 11 H 2.275989 3.470430 2.576316 2.530539 4.100192 12 H 2.262884 2.801477 2.530465 3.108889 3.553370 13 C 3.159722 2.804820 4.100359 3.553593 2.350324 14 H 3.103880 3.594813 4.034499 2.964331 3.347017 15 H 4.018534 3.528885 5.025379 4.230855 2.695159 16 H 3.324876 2.702298 4.102960 3.982688 2.478049 6 7 8 9 10 6 H 0.000000 7 H 2.427989 0.000000 8 H 3.044527 1.815122 0.000000 9 C 3.103768 4.018328 3.324669 0.000000 10 C 3.594780 3.528701 2.702182 1.481384 0.000000 11 H 4.034411 5.025197 4.102772 1.081969 2.153516 12 H 2.964133 4.230622 3.982481 1.082000 2.145826 13 C 3.347095 2.695046 2.478071 2.445443 1.325289 14 H 4.457640 4.119202 2.888905 2.191258 1.075693 15 H 4.119348 2.796282 2.574803 3.430366 2.102528 16 H 2.888984 2.574663 3.005178 2.708835 2.098563 11 12 13 14 15 11 H 0.000000 12 H 1.766508 0.000000 13 C 3.349251 2.703902 0.000000 14 H 2.448720 3.055452 2.079157 0.000000 15 H 4.248554 3.770556 1.074194 2.427955 0.000000 16 H 3.724085 2.553905 1.070607 3.044525 1.815124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5681257 3.9793179 2.4422541 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 231.4808398522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652511202 A.U. after 11 cycles Convg = 0.1610D-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= 2.23D+01 2.51D+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= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.24D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.72D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 -0.023436363 -0.001415500 0.004813465 2 6 -0.000579071 0.001137877 0.001790840 3 1 -0.001019295 0.000126215 -0.000064008 4 1 -0.000757263 0.000057965 0.000413449 5 6 0.030173265 0.000381204 -0.006267831 6 1 0.000688508 -0.000303309 -0.000184111 7 1 0.003344236 -0.000046603 -0.000802852 8 1 0.000252146 0.000090046 0.000517552 9 6 0.023430636 -0.001332258 -0.004809139 10 6 0.000580117 0.001135773 -0.001794764 11 1 0.001018326 0.000129726 0.000063635 12 1 0.000755053 0.000060193 -0.000413142 13 6 -0.030167740 0.000257127 0.006267336 14 1 -0.000686613 -0.000306399 0.000183734 15 1 -0.003344131 -0.000060040 0.000803555 16 1 -0.000251812 0.000087982 -0.000517719 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173265 RMS 0.008018811 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.19798 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804755 -1.226525 -0.225590 2 6 0 1.410729 0.034164 0.284687 3 1 0 1.268591 -2.112958 0.187798 4 1 0 0.832547 -1.285287 -1.306151 5 6 0 1.162889 1.198917 -0.290963 6 1 0 1.835748 0.007258 1.272511 7 1 0 1.417884 2.132606 0.175069 8 1 0 0.773247 1.268029 -1.285656 9 6 0 -0.799977 -1.229549 0.225615 10 6 0 -1.410842 0.028787 -0.284670 11 1 0 -1.260459 -2.117762 -0.187704 12 1 0 -0.827496 -1.288371 1.306180 13 6 0 -1.167547 1.194531 0.290921 14 1 0 -1.835797 0.000196 -1.272474 15 1 0 -1.426201 2.127187 -0.175166 16 1 0 -0.778148 1.265229 1.285597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488934 0.000000 3 H 1.082496 2.154002 0.000000 4 H 1.082514 2.146162 1.762685 0.000000 5 C 2.452611 1.322667 3.347970 2.703887 0.000000 6 H 2.197606 1.075714 2.448180 3.053945 2.077797 7 H 3.438054 2.101316 4.248208 3.770759 1.074236 8 H 2.710633 2.096374 3.721224 2.554087 1.070519 9 C 1.666961 2.547093 2.249626 2.239318 3.164987 10 C 2.547189 2.878448 3.462609 2.793387 2.827249 11 H 2.249633 3.462540 2.556779 2.514878 4.108971 12 H 2.239283 2.793241 2.514817 3.095161 3.563579 13 C 3.165166 2.827367 4.109123 3.563778 2.401987 14 H 3.094079 3.600811 4.029273 2.962037 3.375265 15 H 4.028286 3.555332 5.037110 4.245709 2.752904 16 H 3.316339 2.703428 4.099568 3.977012 2.501512 6 7 8 9 10 6 H 0.000000 7 H 2.428188 0.000000 8 H 3.043463 1.815699 0.000000 9 C 3.093982 4.028095 3.316153 0.000000 10 C 3.600780 3.555152 2.703320 1.488945 0.000000 11 H 4.029197 5.036939 4.099395 1.082496 2.153994 12 H 2.961866 4.245494 3.976829 1.082515 2.146159 13 C 3.375340 2.752791 2.501535 2.452660 1.322670 14 H 4.467353 4.150782 2.900808 2.197604 1.075714 15 H 4.150925 2.865573 2.609389 3.438089 2.101311 16 H 2.900881 2.609247 3.003027 2.710712 2.096385 11 12 13 14 15 11 H 0.000000 12 H 1.762679 0.000000 13 C 3.347985 2.703921 0.000000 14 H 2.448160 3.053937 2.077787 0.000000 15 H 4.248202 3.770791 1.074237 2.428157 0.000000 16 H 3.721273 2.554160 1.070519 3.043461 1.815701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5665009 3.9524992 2.4315617 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 231.3401500926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.657487313 A.U. after 11 cycles Convg = 0.1695D-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= 2.20D+01 2.48D+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= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.46D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.75D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.29 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 -0.017620404 -0.000386433 0.003568516 2 6 -0.000256355 0.000336266 0.001526393 3 1 -0.000878930 0.000096105 -0.000066408 4 1 -0.000714363 0.000123980 0.000312219 5 6 0.027693375 0.000223155 -0.005596329 6 1 0.000682480 -0.000393454 -0.000204000 7 1 0.003575164 -0.000171394 -0.000855931 8 1 0.000558243 0.000206293 0.000394613 9 6 0.017612552 -0.000324053 -0.003564853 10 6 0.000258986 0.000333579 -0.001529721 11 1 0.000878169 0.000099137 0.000066114 12 1 0.000712264 0.000126194 -0.000311976 13 6 -0.027688017 0.000109519 0.005595954 14 1 -0.000680320 -0.000396413 0.000203641 15 1 -0.003574271 -0.000185694 0.000856451 16 1 -0.000558573 0.000203215 -0.000394683 ------------------------------------------------------------------- Cartesian Forces: Max 0.027693375 RMS 0.006891865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 2.51178 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789849 -1.226510 -0.222660 2 6 0 1.410763 0.034228 0.286036 3 1 0 1.259589 -2.112113 0.186873 4 1 0 0.825011 -1.283431 -1.303469 5 6 0 1.189393 1.199004 -0.296091 6 1 0 1.843847 0.002371 1.270231 7 1 0 1.460741 2.130431 0.165357 8 1 0 0.780645 1.270869 -1.282884 9 6 0 -0.785079 -1.229482 0.222687 10 6 0 -1.410872 0.028848 -0.286022 11 1 0 -1.251465 -2.116886 -0.186782 12 1 0 -0.819984 -1.286491 1.303500 13 6 0 -1.194046 1.194509 0.296049 14 1 0 -1.843871 -0.004725 -1.270198 15 1 0 -1.469046 2.124841 -0.165449 16 1 0 -0.785552 1.268030 1.282825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494579 0.000000 3 H 1.082897 2.153943 0.000000 4 H 1.082878 2.146126 1.759742 0.000000 5 C 2.459298 1.320825 3.346891 2.703713 0.000000 6 H 2.202222 1.075740 2.446643 3.052088 2.076922 7 H 3.445244 2.100268 4.247364 3.770418 1.074300 8 H 2.713128 2.094717 3.719428 2.554768 1.070514 9 C 1.636686 2.534304 2.227328 2.219111 3.172572 10 C 2.534386 2.879045 3.455244 2.785040 2.851447 11 H 2.227334 3.455185 2.538707 2.500677 4.118842 12 H 2.219082 2.784917 2.500627 3.082581 3.574070 13 C 3.172733 2.851558 4.118980 3.574246 2.455898 14 H 3.086515 3.607772 4.024376 2.959582 3.405663 15 H 4.041959 3.587171 5.051867 4.263109 2.818074 16 H 3.312266 2.709180 4.099889 3.974013 2.529457 6 7 8 9 10 6 H 0.000000 7 H 2.428200 0.000000 8 H 3.042677 1.816254 0.000000 9 C 3.086432 4.041783 3.312098 0.000000 10 C 3.607745 3.586998 2.709077 1.494589 0.000000 11 H 4.024313 5.051709 4.099731 1.082897 2.153935 12 H 2.959437 4.262914 3.973851 1.082878 2.146123 13 C 3.405734 2.817965 2.529479 2.459343 1.320827 14 H 4.478068 4.188098 2.918113 2.202220 1.075740 15 H 4.188235 2.948409 2.653119 3.445278 2.100264 16 H 2.918183 2.652980 3.005968 2.713201 2.094726 11 12 13 14 15 11 H 0.000000 12 H 1.759737 0.000000 13 C 3.346903 2.703746 0.000000 14 H 2.446622 3.052079 2.076912 0.000000 15 H 4.247357 3.770448 1.074301 2.428171 0.000000 16 H 3.719473 2.554837 1.070514 3.042675 1.816256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5671113 3.9155609 2.4178808 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 231.1231602393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661820387 A.U. after 11 cycles Convg = 0.1844D-08 -V/T = 2.0013 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= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 2.56D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011919978 0.000403344 0.002215306 2 6 0.000365757 -0.000130916 0.001187406 3 1 -0.000645725 0.000080660 -0.000098687 4 1 -0.000571214 0.000183404 0.000193817 5 6 0.024997311 -0.000033475 -0.004773268 6 1 0.000646945 -0.000436752 -0.000206741 7 1 0.003565779 -0.000312537 -0.000842995 8 1 0.000793309 0.000287237 0.000280973 9 6 0.011910781 0.000445092 -0.002212267 10 6 -0.000362704 -0.000135442 -0.001190173 11 1 0.000645106 0.000082850 0.000098477 12 1 0.000569223 0.000185199 -0.000193623 13 6 -0.024991681 -0.000135831 0.004772980 14 1 -0.000644706 -0.000439476 0.000206397 15 1 -0.003564092 -0.000326724 0.000843359 16 1 -0.000794112 0.000283366 -0.000280961 ------------------------------------------------------------------- Cartesian Forces: Max 0.024997311 RMS 0.005816399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31369 NET REACTION COORDINATE UP TO THIS POINT = 2.82546 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778703 -1.225738 -0.220769 2 6 0 1.411651 0.033859 0.287208 3 1 0 1.252471 -2.111193 0.185207 4 1 0 0.818460 -1.280536 -1.301771 5 6 0 1.216905 1.198804 -0.301111 6 1 0 1.852632 -0.003567 1.267720 7 1 0 1.508959 2.126669 0.154971 8 1 0 0.792006 1.274933 -1.280805 9 6 0 -0.773944 -1.228671 0.220800 10 6 0 -1.411757 0.028472 -0.287197 11 1 0 -1.244354 -2.115942 -0.185119 12 1 0 -0.813460 -1.283576 1.301806 13 6 0 -1.221551 1.194197 0.301068 14 1 0 -1.852626 -0.010700 -1.267691 15 1 0 -1.517242 2.120888 -0.155059 16 1 0 -0.796925 1.272040 1.280746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498415 0.000000 3 H 1.083191 2.153367 0.000000 4 H 1.083120 2.145779 1.757687 0.000000 5 C 2.465133 1.319524 3.345721 2.703185 0.000000 6 H 2.205136 1.075764 2.444200 3.049992 2.076313 7 H 3.451534 2.099241 4.245725 3.769342 1.074356 8 H 2.716102 2.093535 3.718477 2.555692 1.070577 9 C 1.614220 2.524919 2.210537 2.203784 3.182532 10 C 2.524989 2.881250 3.449557 2.777900 2.877453 11 H 2.210541 3.449507 2.524143 2.489983 4.130229 12 H 2.203761 2.777798 2.489943 3.072749 3.585238 13 C 3.182674 2.877556 4.130353 3.585393 2.511714 14 H 3.081599 3.615964 4.020524 2.957760 3.437905 15 H 4.059013 3.623493 5.069280 4.282539 2.889140 16 H 3.313012 2.719930 4.104449 3.974231 2.561863 6 7 8 9 10 6 H 0.000000 7 H 2.427803 0.000000 8 H 3.042115 1.816846 0.000000 9 C 3.081530 4.058854 3.312862 0.000000 10 C 3.615941 3.623331 2.719833 1.498424 0.000000 11 H 4.020471 5.069136 4.104305 1.083192 2.153359 12 H 2.957639 4.282363 3.974087 1.083121 2.145777 13 C 3.437972 2.889037 2.561884 2.465174 1.319526 14 H 4.489688 4.229961 2.940595 2.205133 1.075765 15 H 4.230090 3.042046 2.704730 3.451566 2.099236 16 H 2.940663 2.704600 3.014341 2.716168 2.093543 11 12 13 14 15 11 H 0.000000 12 H 1.757683 0.000000 13 C 3.345731 2.703215 0.000000 14 H 2.444177 3.049983 2.076304 0.000000 15 H 4.245716 3.769369 1.074356 2.427777 0.000000 16 H 3.718518 2.555756 1.070577 3.042114 1.816847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5702590 3.8677780 2.4009207 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 230.8102490662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665564460 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 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= 2.17D+01 2.43D+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= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 2.28D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007327372 0.000913833 0.001058522 2 6 0.001184679 -0.000350229 0.000837441 3 1 -0.000408478 0.000073455 -0.000144222 4 1 -0.000406691 0.000228952 0.000089668 5 6 0.022309958 -0.000273046 -0.003911241 6 1 0.000595110 -0.000437929 -0.000191319 7 1 0.003347075 -0.000434073 -0.000774509 8 1 0.000948470 0.000324397 0.000183901 9 6 0.007317696 0.000938919 -0.001056060 10 6 -0.001181918 -0.000357449 -0.000839697 11 1 0.000407956 0.000074776 0.000144097 12 1 0.000404823 0.000230227 -0.000089509 13 6 -0.022304079 -0.000364177 0.003911025 14 1 -0.000592952 -0.000440372 0.000190991 15 1 -0.003344748 -0.000447295 0.000774738 16 1 -0.000949529 0.000320011 -0.000183824 ------------------------------------------------------------------- Cartesian Forces: Max 0.022309958 RMS 0.004936497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31367 NET REACTION COORDINATE UP TO THIS POINT = 3.13914 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771044 -1.224324 -0.219923 2 6 0 1.413780 0.033199 0.288128 3 1 0 1.247546 -2.110176 0.182560 4 1 0 0.813229 -1.276615 -1.301120 5 6 0 1.245022 1.198284 -0.305831 6 1 0 1.861872 -0.010190 1.265189 7 1 0 1.560072 2.121364 0.144668 8 1 0 0.807040 1.279862 -1.279436 9 6 0 -0.766298 -1.227231 0.219957 10 6 0 -1.413882 0.027801 -0.288120 11 1 0 -1.239435 -2.114909 -0.182473 12 1 0 -0.808258 -1.279638 1.301157 13 6 0 -1.249660 1.193562 0.305788 14 1 0 -1.861833 -0.017360 -1.265165 15 1 0 -1.568323 2.115381 -0.144753 16 1 0 -0.811976 1.276900 1.279378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500863 0.000000 3 H 1.083411 2.152402 0.000000 4 H 1.083282 2.145224 1.756349 0.000000 5 C 2.470033 1.318594 3.344314 2.702253 0.000000 6 H 2.206714 1.075787 2.441193 3.047857 2.075817 7 H 3.456749 2.098193 4.243234 3.767537 1.074375 8 H 2.719340 2.092740 3.718042 2.556577 1.070696 9 C 1.599039 2.519141 2.199218 2.193404 3.194524 10 C 2.519200 2.885786 3.446111 2.772669 2.905187 11 H 2.199221 3.446068 2.513632 2.483453 4.143066 12 H 2.193386 2.772584 2.483421 3.066118 3.597008 13 C 3.194650 2.905282 4.143175 3.597143 2.568567 14 H 3.079178 3.625592 4.017963 2.956852 3.471406 15 H 4.078225 3.662759 5.088377 4.302861 2.963431 16 H 3.318129 2.735573 4.113019 3.977525 2.598136 6 7 8 9 10 6 H 0.000000 7 H 2.426968 0.000000 8 H 3.041713 1.817485 0.000000 9 C 3.079120 4.078082 3.317995 0.000000 10 C 3.625573 3.662610 2.735482 1.500870 0.000000 11 H 4.017920 5.088248 4.112890 1.083412 2.152394 12 H 2.956753 4.302705 3.977398 1.083283 2.145222 13 C 3.471470 2.963337 2.598153 2.470070 1.318596 14 H 4.502080 4.274483 2.967470 2.206711 1.075787 15 H 4.274602 3.141760 2.761874 3.456778 2.098189 16 H 2.967536 2.761757 3.027995 2.719399 2.092747 11 12 13 14 15 11 H 0.000000 12 H 1.756346 0.000000 13 C 3.344322 2.702280 0.000000 14 H 2.441171 3.047848 2.075809 0.000000 15 H 4.243224 3.767561 1.074376 2.426944 0.000000 16 H 3.718078 2.556634 1.070696 3.041712 1.817487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5759051 3.8106608 2.3810235 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 230.4038432325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668818939 A.U. after 10 cycles Convg = 0.9561D-08 -V/T = 2.0013 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 2.42D+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= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.11D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004278565 0.001198161 0.000256006 2 6 0.001999263 -0.000435120 0.000528724 3 1 -0.000235704 0.000067484 -0.000186268 4 1 -0.000280570 0.000257011 0.000017437 5 6 0.019780178 -0.000445463 -0.003107973 6 1 0.000538892 -0.000413109 -0.000163845 7 1 0.002997676 -0.000504991 -0.000669101 8 1 0.001027571 0.000322746 0.000108815 9 6 0.004269023 0.001212230 -0.000254048 10 6 -0.001996997 -0.000445100 -0.000530541 11 1 0.000235258 0.000068171 0.000186216 12 1 0.000278839 0.000257891 -0.000017307 13 6 -0.019774264 -0.000526033 0.003107825 14 1 -0.000536907 -0.000415273 0.000163537 15 1 -0.002994995 -0.000516726 0.000669218 16 1 -0.001028698 0.000318122 -0.000108695 ------------------------------------------------------------------- Cartesian Forces: Max 0.019780178 RMS 0.004266490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 3.45293 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765930 -1.222384 -0.219934 2 6 0 1.417317 0.032338 0.288772 3 1 0 1.244293 -2.109111 0.178873 4 1 0 0.808998 -1.271774 -1.301349 5 6 0 1.273377 1.197468 -0.310120 6 1 0 1.871377 -0.017218 1.262809 7 1 0 1.611761 2.114823 0.135066 8 1 0 0.825178 1.285229 -1.278705 9 6 0 -0.761198 -1.225274 0.219970 10 6 0 -1.417416 0.026923 -0.288766 11 1 0 -1.236190 -2.113836 -0.178786 12 1 0 -0.804057 -1.274784 1.301388 13 6 0 -1.278006 1.192631 0.310077 14 1 0 -1.871304 -0.024427 -1.262790 15 1 0 -1.619973 2.108637 -0.135149 16 1 0 -0.830133 1.282186 1.278649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502470 0.000000 3 H 1.083589 2.151238 0.000000 4 H 1.083399 2.144586 1.755469 0.000000 5 C 2.474130 1.317922 3.342668 2.700989 0.000000 6 H 2.207479 1.075813 2.438067 3.045893 2.075373 7 H 3.460983 2.097183 4.240115 3.765204 1.074353 8 H 2.722614 2.092211 3.717759 2.557154 1.070860 9 C 1.589227 2.516397 2.191997 2.186798 3.207830 10 C 2.516446 2.892973 3.444710 2.769270 2.934450 11 H 2.192000 3.444674 2.506140 2.480324 4.156911 12 H 2.186784 2.769200 2.480299 3.062057 3.608978 13 C 3.207940 2.934536 4.157008 3.609096 2.625685 14 H 3.078580 3.636702 4.016373 2.956583 3.505657 15 H 4.098222 3.703493 5.108037 4.322858 3.038473 16 H 3.326565 2.755541 4.124760 3.983196 2.637445 6 7 8 9 10 6 H 0.000000 7 H 2.425862 0.000000 8 H 3.041413 1.818156 0.000000 9 C 3.078533 4.098096 3.326445 0.000000 10 C 3.636687 3.703360 2.755456 1.502476 0.000000 11 H 4.016339 5.107924 4.124645 1.083589 2.151230 12 H 2.956503 4.322722 3.983083 1.083399 2.144584 13 C 3.505717 3.038391 2.637458 2.474162 1.317923 14 H 4.515127 4.319970 2.997744 2.207476 1.075814 15 H 4.320079 3.243018 2.822142 3.461007 2.097179 16 H 2.997809 2.822041 3.046329 2.722666 2.092217 11 12 13 14 15 11 H 0.000000 12 H 1.755466 0.000000 13 C 3.342673 2.701012 0.000000 14 H 2.438046 3.045886 2.075366 0.000000 15 H 4.240103 3.765223 1.074354 2.425841 0.000000 16 H 3.717790 2.557204 1.070860 3.041412 1.818157 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838321 3.7470535 2.3589608 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 229.9260132354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671671935 A.U. after 10 cycles Convg = 0.8829D-08 -V/T = 2.0013 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= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.86D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 -0.002538647 0.001348539 -0.000229858 2 6 0.002630644 -0.000471799 0.000286042 3 1 -0.000140547 0.000060095 -0.000217413 4 1 -0.000208312 0.000270398 -0.000025200 5 6 0.017472550 -0.000557386 -0.002416474 6 1 0.000483578 -0.000379770 -0.000133500 7 1 0.002605148 -0.000521539 -0.000549127 8 1 0.001045763 0.000296858 0.000056836 9 6 0.002529502 0.001356405 0.000231403 10 6 -0.002628750 -0.000483896 -0.000287500 11 1 0.000140172 0.000060440 0.000217412 12 1 0.000206715 0.000271065 0.000025306 13 6 -0.017466790 -0.000628328 0.002416385 14 1 -0.000481789 -0.000381678 0.000133219 15 1 -0.002602402 -0.000531635 0.000549162 16 1 -0.001046834 0.000292232 -0.000056692 ------------------------------------------------------------------- Cartesian Forces: Max 0.017472550 RMS 0.003741867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.76687 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762366 -1.219981 -0.220600 2 6 0 1.422201 0.031302 0.289153 3 1 0 1.241931 -2.108062 0.174153 4 1 0 0.805189 -1.266102 -1.302263 5 6 0 1.301768 1.196392 -0.313924 6 1 0 1.881005 -0.024551 1.260661 7 1 0 1.662589 2.107403 0.126526 8 1 0 0.845822 1.290709 -1.278486 9 6 0 -0.757649 -1.222861 0.220639 10 6 0 -1.422296 0.025865 -0.289149 11 1 0 -1.233834 -2.112781 -0.174066 12 1 0 -0.800280 -1.269100 1.302304 13 6 0 -1.306387 1.191440 0.313880 14 1 0 -1.880897 -0.031797 -1.260647 15 1 0 -1.670757 2.101019 -0.126607 16 1 0 -0.850798 1.287575 1.278432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503642 0.000000 3 H 1.083744 2.150023 0.000000 4 H 1.083492 2.143960 1.754835 0.000000 5 C 2.477604 1.317437 3.340841 2.699497 0.000000 6 H 2.207836 1.075848 2.435145 3.044241 2.074978 7 H 3.464445 2.096289 4.236669 3.762593 1.074303 8 H 2.725738 2.091844 3.717352 2.557244 1.071056 9 C 1.582765 2.515823 2.187251 2.182558 3.221760 10 C 2.515865 2.902692 3.444764 2.767176 2.965007 11 H 2.187252 3.444733 2.500139 2.479377 4.171267 12 H 2.182547 2.767118 2.479357 3.059625 3.620697 13 C 3.221856 2.965084 4.171350 3.620799 2.682654 14 H 3.079012 3.649153 4.015169 2.956400 3.540352 15 H 4.118004 3.744726 5.127433 4.341656 3.112771 16 H 3.337249 2.779104 4.138755 3.990431 2.679076 6 7 8 9 10 6 H 0.000000 7 H 2.424705 0.000000 8 H 3.041180 1.818833 0.000000 9 C 3.078975 4.117896 3.337143 0.000000 10 C 3.649143 3.744609 2.779024 1.503647 0.000000 11 H 4.015143 5.127336 4.138654 1.083745 2.150016 12 H 2.956336 4.341537 3.990332 1.083492 2.143959 13 C 3.540408 3.112701 2.679083 2.477631 1.317439 14 H 4.528681 4.365400 3.030567 2.207833 1.075848 15 H 4.365498 3.342950 2.883851 3.464465 2.096286 16 H 3.030633 2.883768 3.068608 2.725783 2.091849 11 12 13 14 15 11 H 0.000000 12 H 1.754832 0.000000 13 C 3.340843 2.699515 0.000000 14 H 2.435127 3.044235 2.074972 0.000000 15 H 4.236657 3.762607 1.074304 2.424687 0.000000 16 H 3.717377 2.557285 1.071057 3.041179 1.818834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5938687 3.6796958 2.3355425 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 229.4040222498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674184487 A.U. after 10 cycles Convg = 0.8194D-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 2.41D+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= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.78D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622710 0.001430227 -0.000517870 2 6 0.003004056 -0.000497457 0.000108858 3 1 -0.000098932 0.000052527 -0.000239219 4 1 -0.000176085 0.000275302 -0.000049288 5 6 0.015395661 -0.000629990 -0.001845485 6 1 0.000428857 -0.000347716 -0.000106246 7 1 0.002228451 -0.000501788 -0.000432813 8 1 0.001022328 0.000261267 0.000024001 9 6 0.001614021 0.001434920 0.000519086 10 6 -0.003002334 -0.000510715 -0.000110023 11 1 0.000098618 0.000052735 0.000239247 12 1 0.000174605 0.000275887 0.000049373 13 6 -0.015390160 -0.000692274 0.001845438 14 1 -0.000427250 -0.000349386 0.000105999 15 1 -0.002225838 -0.000510342 0.000432796 16 1 -0.001023285 0.000256804 -0.000023854 ------------------------------------------------------------------- Cartesian Forces: Max 0.015395661 RMS 0.003304185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 4.08088 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759652 -1.217136 -0.221812 2 6 0 1.428222 0.030082 0.289302 3 1 0 1.239875 -2.107056 0.168371 4 1 0 0.801302 -1.259607 -1.303750 5 6 0 1.330099 1.195078 -0.317232 6 1 0 1.890597 -0.032195 1.258770 7 1 0 1.711909 2.099367 0.119207 8 1 0 0.868494 1.296126 -1.278658 9 6 0 -0.754952 -1.220008 0.221853 10 6 0 -1.428313 0.024619 -0.289299 11 1 0 -1.231785 -2.111771 -0.168282 12 1 0 -0.796426 -1.262592 1.303793 13 6 0 -1.334708 1.190012 0.317189 14 1 0 -1.890454 -0.039479 -1.258761 15 1 0 -1.720030 2.092791 -0.119288 16 1 0 -0.873491 1.292894 1.278606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504585 0.000000 3 H 1.083889 2.148827 0.000000 4 H 1.083572 2.143395 1.754325 0.000000 5 C 2.480583 1.317091 3.338868 2.697837 0.000000 6 H 2.207995 1.075889 2.432582 3.042961 2.074642 7 H 3.467315 2.095555 4.233110 3.759883 1.074242 8 H 2.728599 2.091568 3.716646 2.556739 1.071274 9 C 1.578250 2.516650 2.183816 2.179669 3.235845 10 C 2.516684 2.914550 3.445682 2.765778 2.996597 11 H 2.183817 3.445657 2.494486 2.479699 4.185772 12 H 2.179660 2.765730 2.479683 3.058108 3.631801 13 C 3.235927 2.996664 4.185843 3.631888 2.739290 14 H 3.079805 3.662642 4.013793 2.955720 3.575272 15 H 4.137022 3.785923 5.146115 4.358743 3.185649 16 H 3.349426 2.805584 4.154346 3.998594 2.722512 6 7 8 9 10 6 H 0.000000 7 H 2.423652 0.000000 8 H 3.040998 1.819497 0.000000 9 C 3.079777 4.136930 3.349334 0.000000 10 C 3.662637 3.785822 2.805509 1.504589 0.000000 11 H 4.013773 5.146034 4.154259 1.083889 2.148821 12 H 2.955672 4.358642 3.998506 1.083572 2.143394 13 C 3.575326 3.185592 2.722514 2.480605 1.317092 14 H 4.542505 4.410269 3.065295 2.207992 1.075889 15 H 4.410356 3.440223 2.946061 3.467332 2.095552 16 H 3.065360 2.945997 3.094207 2.728636 2.091573 11 12 13 14 15 11 H 0.000000 12 H 1.754323 0.000000 13 C 3.338869 2.697851 0.000000 14 H 2.432567 3.042956 2.074637 0.000000 15 H 4.233099 3.759893 1.074242 2.423637 0.000000 16 H 3.716665 2.556771 1.071274 3.040997 1.819498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6059329 3.6106344 2.3114241 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 228.8606987751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676400076 A.U. after 10 cycles Convg = 0.7655D-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= 2.14D+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= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.80D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 -0.001142998 0.001468808 -0.000705488 2 6 0.003133722 -0.000517888 -0.000015209 3 1 -0.000083160 0.000046483 -0.000256022 4 1 -0.000165784 0.000276745 -0.000063785 5 6 0.013537885 -0.000676267 -0.001382924 6 1 0.000373030 -0.000319212 -0.000083521 7 1 0.001893356 -0.000465229 -0.000329732 8 1 0.000974351 0.000225080 0.000004417 9 6 0.001134779 0.001471925 0.000706443 10 6 -0.003132030 -0.000531394 0.000014288 11 1 0.000082894 0.000046655 0.000256061 12 1 0.000164395 0.000277315 0.000063852 13 6 -0.013532701 -0.000730812 0.001382902 14 1 -0.000371586 -0.000320650 0.000083311 15 1 -0.001890975 -0.000472437 0.000329688 16 1 -0.000975180 0.000220878 -0.000004281 ------------------------------------------------------------------- Cartesian Forces: Max 0.013537885 RMS 0.002922610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 4.39493 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757378 -1.213861 -0.223546 2 6 0 1.435116 0.028667 0.289249 3 1 0 1.237835 -2.106093 0.161419 4 1 0 0.796988 -1.252230 -1.305786 5 6 0 1.358325 1.193540 -0.320057 6 1 0 1.899941 -0.040187 1.257151 7 1 0 1.759531 2.090871 0.113172 8 1 0 0.892865 1.301411 -1.279134 9 6 0 -0.752696 -1.216727 0.223588 10 6 0 -1.435202 0.023175 -0.289248 11 1 0 -1.229749 -2.110804 -0.161330 12 1 0 -0.792149 -1.255200 1.305831 13 6 0 -1.362922 1.188360 0.320013 14 1 0 -1.899762 -0.047507 -1.257146 15 1 0 -1.767604 2.084111 -0.113253 16 1 0 -0.897881 1.298074 1.279085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505377 0.000000 3 H 1.084027 2.147664 0.000000 4 H 1.083644 2.142904 1.753887 0.000000 5 C 2.483149 1.316844 3.336752 2.696025 0.000000 6 H 2.208035 1.075935 2.430428 3.042071 2.074371 7 H 3.469717 2.094978 4.229539 3.757160 1.074177 8 H 2.731156 2.091348 3.715546 2.555579 1.071503 9 C 1.574885 2.518301 2.181067 2.177560 3.249823 10 C 2.518329 2.928040 3.447029 2.764539 3.028943 11 H 2.181068 3.447008 2.488606 2.480845 4.200240 12 H 2.177553 2.764500 2.480833 3.057107 3.642029 13 C 3.249892 3.029002 4.200299 3.642103 2.795515 14 H 3.080439 3.676758 4.011809 2.954011 3.610189 15 H 4.155035 3.826784 5.163905 4.373835 3.256887 16 H 3.362677 2.834439 4.171188 4.007267 2.767426 6 7 8 9 10 6 H 0.000000 7 H 2.422769 0.000000 8 H 3.040860 1.820131 0.000000 9 C 3.080419 4.154958 3.362598 0.000000 10 C 3.676757 3.826699 2.834370 1.505380 0.000000 11 H 4.011796 5.163838 4.171113 1.084028 2.147659 12 H 2.953976 4.373750 4.007190 1.083644 2.142903 13 C 3.610240 3.256842 2.767423 2.483167 1.316845 14 H 4.556257 4.454307 3.101423 2.208033 1.075936 15 H 4.454383 3.534401 3.008320 3.469730 2.094976 16 H 3.101488 3.008275 3.122702 2.731186 2.091352 11 12 13 14 15 11 H 0.000000 12 H 1.753885 0.000000 13 C 3.336752 2.696035 0.000000 14 H 2.430417 3.042068 2.074366 0.000000 15 H 4.229529 3.757167 1.074177 2.422757 0.000000 16 H 3.715559 2.555602 1.071503 3.040859 1.820131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6199567 3.5412647 2.2870830 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 228.3121155935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678353534 A.U. after 10 cycles Convg = 0.7207D-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= 2.14D+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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.92D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 3.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.80D-08. Inverted reduced A of dimension 314 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 -0.000878634 0.001470515 -0.000844731 2 6 0.003074168 -0.000529070 -0.000100741 3 1 -0.000076398 0.000042540 -0.000270640 4 1 -0.000165435 0.000276928 -0.000073167 5 6 0.011883474 -0.000701788 -0.001012067 6 1 0.000315474 -0.000293286 -0.000064592 7 1 0.001604960 -0.000423689 -0.000242447 8 1 0.000914367 0.000192245 -0.000006968 9 6 0.000870923 0.001472841 0.000845473 10 6 -0.003072450 -0.000542110 0.000100027 11 1 0.000076168 0.000042711 0.000270677 12 1 0.000164119 0.000277510 0.000073217 13 6 -0.011878644 -0.000749445 0.001012058 14 1 -0.000314176 -0.000294494 0.000064423 15 1 -0.001602843 -0.000429761 0.000242393 16 1 -0.000915072 0.000188352 0.000007085 ------------------------------------------------------------------- Cartesian Forces: Max 0.011883474 RMS 0.002583317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 4.70899 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755317 -1.210177 -0.225827 2 6 0 1.442613 0.027052 0.289017 3 1 0 1.235719 -2.105163 0.153145 4 1 0 0.792014 -1.243881 -1.308392 5 6 0 1.386420 1.191788 -0.322417 6 1 0 1.908772 -0.048541 1.255830 7 1 0 1.805456 2.082003 0.108450 8 1 0 0.918735 1.306553 -1.279871 9 6 0 -0.750653 -1.213038 0.225871 10 6 0 -1.442694 0.021529 -0.289018 11 1 0 -1.227639 -2.109869 -0.153054 12 1 0 -0.787214 -1.246832 1.308438 13 6 0 -1.391006 1.186496 0.322374 14 1 0 -1.908556 -0.055895 -1.255829 15 1 0 -1.813480 2.075066 -0.108531 16 1 0 -0.923771 1.303107 1.279824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506047 0.000000 3 H 1.084161 2.146534 0.000000 4 H 1.083712 2.142491 1.753503 0.000000 5 C 2.485369 1.316670 3.334480 2.694058 0.000000 6 H 2.207977 1.075985 2.428705 3.041582 2.074158 7 H 3.471741 2.094536 4.225986 3.754465 1.074113 8 H 2.733431 2.091167 3.714003 2.553739 1.071736 9 C 1.572255 2.520363 2.178727 2.175945 3.263571 10 C 2.520385 2.942644 3.448510 2.763024 3.061782 11 H 2.178728 3.448494 2.482320 2.482688 4.214610 12 H 2.175939 2.762993 2.482678 3.056431 3.651198 13 C 3.263628 3.061833 4.214659 3.651261 2.851295 14 H 3.080502 3.691039 4.008887 2.950788 3.644838 15 H 4.171966 3.867111 5.180773 4.386761 3.326453 16 H 3.376820 2.865273 4.189165 4.016208 2.813637 6 7 8 9 10 6 H 0.000000 7 H 2.422060 0.000000 8 H 3.040762 1.820723 0.000000 9 C 3.080489 4.171903 3.376752 0.000000 10 C 3.691042 3.867042 2.865209 1.506050 0.000000 11 H 4.008878 5.180719 4.189102 1.084162 2.146530 12 H 2.950764 4.386690 4.016140 1.083712 2.142490 13 C 3.644886 3.326419 2.813629 2.485383 1.316670 14 H 4.569516 4.497305 3.138537 2.207975 1.075986 15 H 4.497371 3.625442 3.070448 3.471751 2.094534 16 H 3.138602 3.070419 3.153867 2.733454 2.091170 11 12 13 14 15 11 H 0.000000 12 H 1.753502 0.000000 13 C 3.334478 2.694063 0.000000 14 H 2.428697 3.041580 2.074155 0.000000 15 H 4.225976 3.754469 1.074113 2.422051 0.000000 16 H 3.714012 2.553753 1.071736 3.040761 1.820724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6358327 3.4725300 2.2628563 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 227.7687949716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680074839 A.U. after 10 cycles Convg = 0.6690D-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= 2.13D+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= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.56D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.80D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722796 0.001439110 -0.000955708 2 6 0.002885718 -0.000527667 -0.000160303 3 1 -0.000071692 0.000040593 -0.000283613 4 1 -0.000168785 0.000276025 -0.000078885 5 6 0.010415854 -0.000710297 -0.000717355 6 1 0.000257014 -0.000268618 -0.000048589 7 1 0.001359632 -0.000382488 -0.000170082 8 1 0.000850409 0.000163650 -0.000013515 9 6 0.000715645 0.001441033 0.000956272 10 6 -0.002883981 -0.000539761 0.000159768 11 1 0.000071486 0.000040772 0.000283641 12 1 0.000167528 0.000276627 0.000078922 13 6 -0.010411399 -0.000751850 0.000717349 14 1 -0.000255853 -0.000269598 0.000048460 15 1 -0.001357777 -0.000387610 0.000170030 16 1 -0.000851003 0.000160079 0.000013609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010415854 RMS 0.002279830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.02307 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753331 -1.206118 -0.228699 2 6 0 1.450464 0.025243 0.288621 3 1 0 1.233532 -2.104252 0.143389 4 1 0 0.786212 -1.234474 -1.311604 5 6 0 1.414369 1.189834 -0.324337 6 1 0 1.916798 -0.057244 1.254843 7 1 0 1.849744 2.072815 0.105058 8 1 0 0.946004 1.311561 -1.280859 9 6 0 -0.748687 -1.208973 0.228745 10 6 0 -1.450538 0.019687 -0.288623 11 1 0 -1.225458 -2.108953 -0.143298 12 1 0 -0.781454 -1.237405 1.311651 13 6 0 -1.418943 1.184431 0.324293 14 1 0 -1.916545 -0.064629 -1.254846 15 1 0 -1.857720 2.065708 -0.105140 16 1 0 -0.951058 1.308002 1.280814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506608 0.000000 3 H 1.084291 2.145438 0.000000 4 H 1.083775 2.142157 1.753173 0.000000 5 C 2.487309 1.316545 3.332038 2.691941 0.000000 6 H 2.207820 1.076038 2.427432 3.041504 2.073994 7 H 3.473459 2.094199 4.222449 3.751825 1.074052 8 H 2.735484 2.091019 3.711999 2.551230 1.071968 9 C 1.570134 2.522527 2.176696 2.174682 3.277040 10 C 2.522544 2.957881 3.449926 2.760881 3.094869 11 H 2.176696 3.449914 2.475650 2.485250 4.228883 12 H 2.174678 2.760857 2.485243 3.055987 3.659179 13 C 3.277087 3.094913 4.228923 3.659231 2.906614 14 H 3.079645 3.705012 4.004761 2.945616 3.678928 15 H 4.187804 3.906741 5.196747 4.397401 3.394373 16 H 3.391809 2.897797 4.208283 4.025285 2.861069 6 7 8 9 10 6 H 0.000000 7 H 2.421498 0.000000 8 H 3.040700 1.821268 0.000000 9 C 3.079638 4.187754 3.391751 0.000000 10 C 3.705019 3.906684 2.897738 1.506609 0.000000 11 H 4.004757 5.196703 4.208231 1.084292 2.145434 12 H 2.945603 4.397343 4.025227 1.083775 2.142156 13 C 3.678974 3.394349 2.861057 2.487319 1.316546 14 H 4.581825 4.539046 3.176281 2.207818 1.076038 15 H 4.539104 3.713425 3.132399 3.473467 2.094198 16 H 3.176346 3.132385 3.187636 2.735501 2.091020 11 12 13 14 15 11 H 0.000000 12 H 1.753172 0.000000 13 C 3.332035 2.691943 0.000000 14 H 2.427427 3.041504 2.073992 0.000000 15 H 4.222440 3.751826 1.074052 2.421492 0.000000 16 H 3.712003 2.551237 1.071969 3.040699 1.821269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6534163 3.4050864 2.2389869 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 227.2376562866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681590596 A.U. after 10 cycles Convg = 0.6461D-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= 2.13D+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= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.17D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625510 0.001380813 -0.001042872 2 6 0.002620104 -0.000513053 -0.000202926 3 1 -0.000067240 0.000040462 -0.000294107 4 1 -0.000172608 0.000273417 -0.000081021 5 6 0.009117981 -0.000705998 -0.000485811 6 1 0.000199463 -0.000244398 -0.000035199 7 1 0.001151576 -0.000343654 -0.000110888 8 1 0.000786968 0.000138835 -0.000017043 9 6 0.000618962 0.001382537 0.001043284 10 6 -0.002618385 -0.000523922 0.000202546 11 1 0.000067048 0.000040646 0.000294124 12 1 0.000171407 0.000274038 0.000081047 13 6 -0.009113904 -0.000742164 0.000485805 14 1 -0.000198434 -0.000245157 0.000035107 15 1 -0.001149964 -0.000347982 0.000110843 16 1 -0.000787466 0.000135579 0.000017112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117981 RMS 0.002008473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.33714 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751331 -1.201720 -0.232201 2 6 0 1.458448 0.023254 0.288065 3 1 0 1.231305 -2.103342 0.132030 4 1 0 0.779471 -1.223955 -1.315443 5 6 0 1.442155 1.187687 -0.325843 6 1 0 1.923734 -0.066254 1.254230 7 1 0 1.892460 2.063343 0.103008 8 1 0 0.974625 1.316443 -1.282108 9 6 0 -0.746708 -1.204569 0.232248 10 6 0 -1.458516 0.017665 -0.288068 11 1 0 -1.223235 -2.108036 -0.131938 12 1 0 -0.774758 -1.226861 1.315491 13 6 0 -1.446717 1.182174 0.325799 14 1 0 -1.923443 -0.073666 -1.254236 15 1 0 -1.900388 2.056072 -0.103090 16 1 0 -0.979697 1.312766 1.282065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507067 0.000000 3 H 1.084417 2.144377 0.000000 4 H 1.083836 2.141910 1.752899 0.000000 5 C 2.489030 1.316455 3.329411 2.689698 0.000000 6 H 2.207552 1.076094 2.426627 3.041846 2.073866 7 H 3.474935 2.093938 4.218914 3.749277 1.073993 8 H 2.737391 2.090901 3.709528 2.548101 1.072196 9 C 1.568389 2.524556 2.174942 2.173694 3.290210 10 C 2.524568 2.973321 3.451128 2.757844 3.127982 11 H 2.174942 3.451119 2.468697 2.488596 4.243076 12 H 2.173690 2.757826 2.488591 3.055724 3.665887 13 C 3.290248 3.128019 4.243108 3.665930 2.961461 14 H 3.077577 3.718235 3.999219 2.938137 3.712166 15 H 4.202558 3.945521 5.211862 4.405680 3.460680 16 H 3.407653 2.931796 4.228581 4.034435 2.909704 6 7 8 9 10 6 H 0.000000 7 H 2.421048 0.000000 8 H 3.040670 1.821765 0.000000 9 C 3.077576 4.202518 3.407604 0.000000 10 C 3.718244 3.945475 2.931742 1.507068 0.000000 11 H 3.999218 5.211829 4.228538 1.084418 2.144374 12 H 2.938132 4.405634 4.034384 1.083836 2.141909 13 C 3.712209 3.460664 2.909689 2.489038 1.316455 14 H 4.592736 4.579305 3.214339 2.207550 1.076094 15 H 4.579355 3.798450 3.194188 3.474940 2.093937 16 H 3.214402 3.194186 3.224030 2.737403 2.090902 11 12 13 14 15 11 H 0.000000 12 H 1.752898 0.000000 13 C 3.329407 2.689697 0.000000 14 H 2.426624 3.041847 2.073864 0.000000 15 H 4.218906 3.749275 1.073993 2.421044 0.000000 16 H 3.709529 2.548102 1.072197 3.040669 1.821765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6725526 3.3393995 2.2156558 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 226.7234755241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682924690 A.U. after 10 cycles Convg = 0.6123D-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= 2.12D+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= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.74D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 -0.000561354 0.001303165 -0.001104603 2 6 0.002317591 -0.000486254 -0.000234026 3 1 -0.000063112 0.000042021 -0.000300846 4 1 -0.000175005 0.000268417 -0.000079277 5 6 0.007972887 -0.000693212 -0.000307105 6 1 0.000145039 -0.000220283 -0.000024583 7 1 0.000975278 -0.000307958 -0.000063378 8 1 0.000726088 0.000116944 -0.000018303 9 6 0.000555427 0.001304798 0.001104887 10 6 -0.002315937 -0.000495778 0.000233776 11 1 0.000062925 0.000042210 0.000300852 12 1 0.000173862 0.000269050 0.000079294 13 6 -0.007969171 -0.000724646 0.000307096 14 1 -0.000144136 -0.000220835 0.000024524 15 1 -0.000973884 -0.000311623 0.000063343 16 1 -0.000726499 0.000113986 0.000018348 ------------------------------------------------------------------- Cartesian Forces: Max 0.007972887 RMS 0.001766548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.65121 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749257 -1.197019 -0.236347 2 6 0 1.466381 0.021105 0.287350 3 1 0 1.229063 -2.102408 0.119012 4 1 0 0.771729 -1.212307 -1.319900 5 6 0 1.469762 1.185353 -0.326970 6 1 0 1.929339 -0.075505 1.254015 7 1 0 1.933666 2.053614 0.102283 8 1 0 1.004565 1.321188 -1.283640 9 6 0 -0.744655 -1.199862 0.236395 10 6 0 -1.466440 0.015484 -0.287355 11 1 0 -1.220998 -2.107096 -0.118920 12 1 0 -0.767066 -1.215185 1.319948 13 6 0 -1.474312 1.179731 0.326926 14 1 0 -1.929011 -0.082938 -1.254022 15 1 0 -1.941548 2.046185 -0.102365 16 1 0 -1.009654 1.317390 1.283598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 H 1.084539 2.143354 0.000000 4 H 1.083894 2.141751 1.752684 0.000000 5 C 2.490589 1.316386 3.326591 2.687365 0.000000 6 H 2.207162 1.076153 2.426305 3.042600 2.073761 7 H 3.476220 2.093728 4.215361 3.746857 1.073938 8 H 2.739228 2.090814 3.706595 2.544430 1.072417 9 C 1.566929 2.526269 2.173461 2.172931 3.303070 10 C 2.526278 2.988605 3.452006 2.753729 3.160925 11 H 2.173461 3.451999 2.461591 2.492782 4.257193 12 H 2.172929 2.753717 2.492778 3.055601 3.671283 13 C 3.303101 3.160958 4.257218 3.671319 3.015822 14 H 3.074078 3.730327 3.992106 2.928107 3.744282 15 H 4.216248 3.983316 5.226147 4.411579 3.525410 16 H 3.424361 2.967088 4.250075 4.043624 2.959538 6 7 8 9 10 6 H 0.000000 7 H 2.420671 0.000000 8 H 3.040667 1.822213 0.000000 9 C 3.074081 4.216218 3.424320 0.000000 10 C 3.730338 3.983280 2.967038 1.507433 0.000000 11 H 3.992109 5.226121 4.250040 1.084539 2.143352 12 H 2.928108 4.411542 4.043580 1.083894 2.141750 13 C 3.744323 3.525401 2.959521 2.490594 1.316386 14 H 4.601866 4.617867 3.252432 2.207161 1.076153 15 H 4.617911 3.880622 3.255858 3.476224 2.093727 16 H 3.252493 3.255866 3.263097 2.739236 2.090815 11 12 13 14 15 11 H 0.000000 12 H 1.752684 0.000000 13 C 3.326587 2.687362 0.000000 14 H 2.426305 3.042602 2.073760 0.000000 15 H 4.215354 3.746855 1.073938 2.420668 0.000000 16 H 3.706593 2.544427 1.072417 3.040667 1.822214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6931026 3.2757882 2.1929962 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 226.2296173893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684098535 A.U. after 10 cycles Convg = 0.5589D-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= 2.12D+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= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.68D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 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 -0.000515510 0.001213210 -0.001137654 2 6 0.002008086 -0.000448857 -0.000256219 3 1 -0.000059746 0.000045100 -0.000302610 4 1 -0.000174707 0.000260489 -0.000073484 5 6 0.006964240 -0.000675556 -0.000173123 6 1 0.000095887 -0.000196204 -0.000017063 7 1 0.000826022 -0.000275732 -0.000026525 8 1 0.000668309 0.000097155 -0.000017492 9 6 0.000510197 0.001214801 0.001137831 10 6 -0.002006544 -0.000457037 0.000256075 11 1 0.000059556 0.000045292 0.000302608 12 1 0.000173626 0.000261125 0.000073494 13 6 -0.006960853 -0.000702846 0.000173112 14 1 -0.000095104 -0.000196570 0.000017032 15 1 -0.000824816 -0.000278841 0.000026500 16 1 -0.000668642 0.000094472 0.000017518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964240 RMS 0.001551582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.96528 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747068 -1.192050 -0.241120 2 6 0 1.474117 0.018826 0.286479 3 1 0 1.226818 -2.101419 0.104373 4 1 0 0.762995 -1.199567 -1.324926 5 6 0 1.497175 1.182829 -0.327760 6 1 0 1.933453 -0.084906 1.254203 7 1 0 1.973440 2.043645 0.102822 8 1 0 1.035777 1.325765 -1.285473 9 6 0 -0.742487 -1.194887 0.241168 10 6 0 -1.474169 0.013174 -0.286484 11 1 0 -1.218757 -2.106100 -0.104281 12 1 0 -0.758384 -1.202414 1.324974 13 6 0 -1.501712 1.177100 0.327716 14 1 0 -1.933087 -0.092356 -1.254211 15 1 0 -1.981277 2.036063 -0.102904 16 1 0 -1.040882 1.321842 1.285431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507708 0.000000 3 H 1.084656 2.142373 0.000000 4 H 1.083949 2.141682 1.752530 0.000000 5 C 2.492032 1.316330 3.323571 2.684990 0.000000 6 H 2.206642 1.076215 2.426472 3.043738 2.073668 7 H 3.477356 2.093548 4.211770 3.744605 1.073887 8 H 2.741062 2.090757 3.703209 2.540328 1.072629 9 C 1.565689 2.527545 2.172252 2.172360 3.315615 10 C 2.527551 3.003450 3.452478 2.748455 3.193538 11 H 2.172252 3.452474 2.454464 2.497823 4.271216 12 H 2.172359 2.748447 2.497820 3.055580 3.675386 13 C 3.315639 3.193566 4.271236 3.675415 3.069692 14 H 3.069025 3.741006 3.983351 2.915438 3.775064 15 H 4.228911 4.020026 5.239618 4.415164 3.588620 16 H 3.441915 3.003494 4.272714 4.052831 3.010555 6 7 8 9 10 6 H 0.000000 7 H 2.420332 0.000000 8 H 3.040685 1.822615 0.000000 9 C 3.069031 4.228887 3.441880 0.000000 10 C 3.741019 4.019997 3.003448 1.507709 0.000000 11 H 3.983356 5.239599 4.272685 1.084656 2.142371 12 H 2.915444 4.415135 4.052793 1.083949 2.141681 13 C 3.775103 3.588615 3.010537 2.492035 1.316330 14 H 4.608940 4.654567 3.290319 2.206641 1.076215 15 H 4.654606 3.960071 3.317469 3.477359 2.093548 16 H 3.290377 3.317484 3.304856 2.741067 2.090757 11 12 13 14 15 11 H 0.000000 12 H 1.752530 0.000000 13 C 3.323566 2.684986 0.000000 14 H 2.426474 3.043740 2.073667 0.000000 15 H 4.211764 3.744601 1.073887 2.420330 0.000000 16 H 3.703205 2.540322 1.072629 3.040685 1.822616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7149609 3.2144359 2.1710937 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 225.7582236446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685131087 A.U. after 10 cycles Convg = 0.4780D-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= 2.11D+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= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478370 0.001116612 -0.001139219 2 6 0.001712744 -0.000402533 -0.000270448 3 1 -0.000057414 0.000049367 -0.000298439 4 1 -0.000170866 0.000249286 -0.000063860 5 6 0.006076562 -0.000655530 -0.000077364 6 1 0.000053733 -0.000172233 -0.000012811 7 1 0.000699786 -0.000247071 0.000000451 8 1 0.000613372 0.000078849 -0.000014708 9 6 0.000473639 0.001118170 0.001139314 10 6 -0.001711355 -0.000409451 0.000270383 11 1 0.000057214 0.000049562 0.000298431 12 1 0.000169853 0.000249911 0.000063865 13 6 -0.006073461 -0.000679205 0.000077352 14 1 -0.000053064 -0.000172441 0.000012800 15 1 -0.000698740 -0.000249712 -0.000000466 16 1 -0.000613634 0.000076419 0.000014719 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076562 RMS 0.001360999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 6.27936 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744745 -1.186847 -0.246460 2 6 0 1.481562 0.016455 0.285456 3 1 0 1.224561 -2.100334 0.088257 4 1 0 0.753349 -1.185829 -1.330426 5 6 0 1.524387 1.180110 -0.328273 6 1 0 1.936017 -0.094349 1.254773 7 1 0 2.011886 2.033447 0.104501 8 1 0 1.068185 1.330117 -1.287616 9 6 0 -0.740186 -1.189675 0.246509 10 6 0 -1.481606 0.010773 -0.285461 11 1 0 -1.216505 -2.105007 -0.088165 12 1 0 -0.748793 -1.188641 1.330474 13 6 0 -1.528911 1.174276 0.328229 14 1 0 -1.935615 -0.101808 -1.254781 15 1 0 -2.019678 2.025719 -0.104583 16 1 0 -1.073305 1.326067 1.287574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084766 2.141432 0.000000 4 H 1.084000 2.141695 1.752432 0.000000 5 C 2.493395 1.316279 3.320347 2.682625 0.000000 6 H 2.205987 1.076281 2.427118 3.045207 2.073577 7 H 3.478378 2.093381 4.208122 3.742549 1.073840 8 H 2.742941 2.090728 3.699388 2.535930 1.072828 9 C 1.564623 2.528326 2.171307 2.171954 3.327844 10 C 2.528330 3.017672 3.452503 2.742049 3.225705 11 H 2.171307 3.452500 2.447437 2.503681 4.285106 12 H 2.171953 2.742043 2.503680 3.055622 3.678284 13 C 3.327864 3.225729 4.285121 3.678307 3.123085 14 H 3.062409 3.750122 3.972980 2.900233 3.804385 15 H 4.240606 4.055607 5.252293 4.416606 3.650409 16 H 3.460246 3.040833 4.296367 4.062045 3.062722 6 7 8 9 10 6 H 0.000000 7 H 2.420000 0.000000 8 H 3.040720 1.822974 0.000000 9 C 3.062417 4.240588 3.460216 0.000000 10 C 3.750135 4.055584 3.040792 1.507903 0.000000 11 H 3.972986 5.252278 4.296343 1.084766 2.141431 12 H 2.900242 4.416583 4.062012 1.084000 2.141694 13 C 3.804421 3.650407 3.062703 2.493397 1.316279 14 H 4.613832 4.689320 3.327807 2.205987 1.076281 15 H 4.689355 4.036989 3.379101 3.478379 2.093381 16 H 3.327863 3.379119 3.349268 2.742944 2.090728 11 12 13 14 15 11 H 0.000000 12 H 1.752432 0.000000 13 C 3.320343 2.682621 0.000000 14 H 2.427121 3.045209 2.073576 0.000000 15 H 4.208117 3.742545 1.073840 2.419999 0.000000 16 H 3.699382 2.535922 1.072829 3.040720 1.822974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7380653 3.1553894 2.1499801 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 225.3101254683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686038751 A.U. after 9 cycles Convg = 0.8063D-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= 2.11D+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= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.50D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443468 0.001017524 -0.001108067 2 6 0.001445167 -0.000348939 -0.000276927 3 1 -0.000056059 0.000054275 -0.000287750 4 1 -0.000163033 0.000234665 -0.000051134 5 6 0.005295175 -0.000634545 -0.000014338 6 1 0.000019687 -0.000148506 -0.000011645 7 1 0.000593074 -0.000221851 0.000018349 8 1 0.000560688 0.000061642 -0.000010231 9 6 0.000439276 0.001019035 0.001108101 10 6 -0.001443962 -0.000354731 0.000276919 11 1 0.000055845 0.000054474 0.000287738 12 1 0.000162096 0.000235264 0.000051135 13 6 -0.005292316 -0.000655071 0.000014326 14 1 -0.000019125 -0.000148586 0.000011647 15 1 -0.000592161 -0.000224097 -0.000018356 16 1 -0.000560884 0.000059446 0.000010232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295175 RMS 0.001192019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 6.59344 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742291 -1.181436 -0.252266 2 6 0 1.488672 0.014037 0.284293 3 1 0 1.222268 -2.099105 0.070919 4 1 0 0.742946 -1.171243 -1.336265 5 6 0 1.551408 1.177181 -0.328584 6 1 0 1.937082 -0.103706 1.255681 7 1 0 2.049149 2.023025 0.107129 8 1 0 1.101686 1.334166 -1.290075 9 6 0 -0.737754 -1.184256 0.252314 10 6 0 -1.488707 0.008327 -0.284298 11 1 0 -1.214216 -2.103770 -0.070828 12 1 0 -0.738448 -1.174016 1.336313 13 6 0 -1.555919 1.171242 0.328539 14 1 0 -1.936645 -0.111170 -1.255689 15 1 0 -2.056897 2.015154 -0.107211 16 1 0 -1.106819 1.329985 1.290033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084870 2.140530 0.000000 4 H 1.084047 2.141776 1.752382 0.000000 5 C 2.494708 1.316229 3.316924 2.680323 0.000000 6 H 2.205205 1.076350 2.428217 3.046929 2.073478 7 H 3.479312 2.093216 4.204402 3.740709 1.073798 8 H 2.744898 2.090726 3.695158 2.531384 1.073014 9 C 1.563695 2.528616 2.170608 2.171687 3.339774 10 C 2.528618 3.031190 3.452076 2.734647 3.257373 11 H 2.170608 3.452075 2.440608 2.510263 4.298808 12 H 2.171687 2.734644 2.510262 3.055684 3.680143 13 C 3.339790 3.257394 4.298821 3.680162 3.176056 14 H 3.054345 3.757662 3.961124 2.882787 3.832217 15 H 4.251432 4.090086 5.264197 4.416200 3.710939 16 H 3.479242 3.078929 4.320826 4.071267 3.115997 6 7 8 9 10 6 H 0.000000 7 H 2.419652 0.000000 8 H 3.040763 1.823292 0.000000 9 C 3.054354 4.251418 3.479217 0.000000 10 C 3.757674 4.090067 3.078891 1.508024 0.000000 11 H 3.961131 5.264186 4.320806 1.084870 2.140529 12 H 2.882798 4.416182 4.071239 1.084047 2.141775 13 C 3.832251 3.710940 3.115978 2.494709 1.316229 14 H 4.616579 4.722141 3.364764 2.205205 1.076350 15 H 4.722172 4.111644 3.440866 3.479313 2.093216 16 H 3.364816 3.440886 3.396243 2.744900 2.090726 11 12 13 14 15 11 H 0.000000 12 H 1.752382 0.000000 13 C 3.316920 2.680318 0.000000 14 H 2.428220 3.046932 2.073478 0.000000 15 H 4.204398 3.740705 1.073798 2.419652 0.000000 16 H 3.695152 2.531375 1.073015 3.040763 1.823292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7624022 3.0985585 2.1296289 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 224.8847230273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686835370 A.U. after 9 cycles Convg = 0.6193D-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= 2.10D+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= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406569 0.000918802 -0.001045277 2 6 0.001212360 -0.000289663 -0.000275754 3 1 -0.000055325 0.000059070 -0.000270444 4 1 -0.000151189 0.000216725 -0.000036504 5 6 0.004606162 -0.000613244 0.000020899 6 1 -0.000005940 -0.000125170 -0.000012948 7 1 0.000502711 -0.000199696 0.000028203 8 1 0.000509724 0.000045320 -0.000004652 9 6 0.000402868 0.000920235 0.001045271 10 6 -0.001211365 -0.000294490 0.000275780 11 1 0.000055095 0.000059273 0.000270431 12 1 0.000150336 0.000217283 0.000036504 13 6 -0.004603503 -0.000631026 -0.000020908 14 1 0.000006401 -0.000125155 0.000012957 15 1 -0.000501907 -0.000201607 -0.000028204 16 1 -0.000509859 0.000043342 0.000004648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606162 RMS 0.001041751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 6.90753 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739729 -1.175840 -0.258397 2 6 0 1.495449 0.011627 0.283012 3 1 0 1.219903 -2.097683 0.052714 4 1 0 0.732013 -1.156008 -1.342276 5 6 0 1.578272 1.174023 -0.328787 6 1 0 1.936790 -0.112832 1.256875 7 1 0 2.085417 2.012376 0.110452 8 1 0 1.136167 1.337807 -1.292864 9 6 0 -0.735215 -1.178651 0.258445 10 6 0 -1.495475 0.005890 -0.283016 11 1 0 -1.211857 -2.102339 -0.052624 12 1 0 -0.727574 -1.158741 1.342324 13 6 0 -1.582769 1.167980 0.328742 14 1 0 -1.936320 -0.120295 -1.256882 15 1 0 -2.093121 2.004365 -0.110534 16 1 0 -1.141311 1.333493 1.292821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508083 0.000000 3 H 1.084966 2.139661 0.000000 4 H 1.084088 2.141908 1.752366 0.000000 5 C 2.495990 1.316177 3.313311 2.678126 0.000000 6 H 2.204312 1.076420 2.429725 3.048818 2.073368 7 H 3.480179 2.093045 4.200599 3.739088 1.073761 8 H 2.746945 2.090747 3.690554 2.526836 1.073185 9 C 1.562880 2.528483 2.170122 2.171538 3.351438 10 C 2.528484 3.044018 3.451233 2.726489 3.288548 11 H 2.170122 3.451233 2.434045 2.517414 4.312265 12 H 2.171538 2.726487 2.517414 3.055729 3.681212 13 C 3.351451 3.288567 4.312275 3.681228 3.228709 14 H 3.045059 3.763737 3.948018 2.863563 3.858623 15 H 4.261527 4.123557 5.275375 4.414356 3.770442 16 H 3.498763 3.117619 4.345822 4.080527 3.170359 6 7 8 9 10 6 H 0.000000 7 H 2.419273 0.000000 8 H 3.040809 1.823572 0.000000 9 C 3.045069 4.261516 3.498742 0.000000 10 C 3.763749 4.123541 3.117585 1.508083 0.000000 11 H 3.948025 5.275366 4.345805 1.084966 2.139661 12 H 2.863576 4.414341 4.080502 1.084088 2.141907 13 C 3.858654 3.770444 3.170341 2.495990 1.316177 14 H 4.617360 4.753131 3.401108 2.204311 1.076420 15 H 4.753159 4.184385 3.502929 3.480179 2.093045 16 H 3.401156 3.502949 3.445677 2.746946 2.090747 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 C 3.313307 2.678121 0.000000 14 H 2.429729 3.048820 2.073368 0.000000 15 H 4.200595 3.739084 1.073761 2.419273 0.000000 16 H 3.690547 2.526828 1.073185 3.040809 1.823572 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7880042 3.0437326 2.1099581 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 224.4800200602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687532385 A.U. after 9 cycles Convg = 0.5278D-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= 2.10D+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= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365500 0.000822250 -0.000954388 2 6 0.001015610 -0.000226294 -0.000267162 3 1 -0.000054619 0.000062943 -0.000247009 4 1 -0.000135747 0.000195888 -0.000021475 5 6 0.003996449 -0.000591820 0.000033058 6 1 -0.000023550 -0.000102369 -0.000015816 7 1 0.000425947 -0.000180050 0.000031290 8 1 0.000460071 0.000029797 0.000001259 9 6 0.000362242 0.000823571 0.000954359 10 6 -0.001014842 -0.000230316 0.000267204 11 1 0.000054375 0.000063147 0.000246996 12 1 0.000134983 0.000196390 0.000021473 13 6 -0.003993957 -0.000607198 -0.000033064 14 1 0.000023918 -0.000102288 0.000015826 15 1 -0.000425233 -0.000181675 -0.000031287 16 1 -0.000460148 0.000028024 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996449 RMS 0.000907393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 7.22162 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737102 -1.170081 -0.264685 2 6 0 1.501931 0.009286 0.281644 3 1 0 1.217434 -2.096021 0.034074 4 1 0 0.720831 -1.140361 -1.348278 5 6 0 1.605036 1.170605 -0.328999 6 1 0 1.935337 -0.121560 1.258307 7 1 0 2.120904 2.001495 0.114163 8 1 0 1.171525 1.340907 -1.296017 9 6 0 -0.732610 -1.172882 0.264733 10 6 0 -1.501949 0.003523 -0.281648 11 1 0 -1.209394 -2.100668 -0.033985 12 1 0 -0.716453 -1.143052 1.348325 13 6 0 -1.609519 1.164459 0.328954 14 1 0 -1.934835 -0.129018 -1.258313 15 1 0 -2.128565 1.993349 -0.114244 16 1 0 -1.176679 1.336457 1.295973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508093 0.000000 3 H 1.085054 2.138819 0.000000 4 H 1.084123 2.142068 1.752370 0.000000 5 C 2.497250 1.316122 3.309517 2.676063 0.000000 6 H 2.203331 1.076491 2.431590 3.050782 2.073241 7 H 3.480996 2.092863 4.196703 3.737674 1.073728 8 H 2.749079 2.090789 3.685611 2.522410 1.073340 9 C 1.562160 2.528039 2.169807 2.171486 3.362891 10 C 2.528040 3.056244 3.450046 2.717890 3.319289 11 H 2.169807 3.450045 2.427787 2.524941 4.325422 12 H 2.171486 2.717889 2.524941 3.055726 3.681812 13 C 3.362902 3.319305 4.325431 3.681825 3.281204 14 H 3.034857 3.768549 3.933977 2.843145 3.883727 15 H 4.271062 4.156169 5.285893 4.411580 3.829204 16 H 3.518656 3.156770 4.371050 4.089895 3.225830 6 7 8 9 10 6 H 0.000000 7 H 2.418856 0.000000 8 H 3.040854 1.823816 0.000000 9 C 3.034866 4.271052 3.518638 0.000000 10 C 3.768560 4.156155 3.156740 1.508093 0.000000 11 H 3.933984 5.285885 4.371035 1.085054 2.138819 12 H 2.843157 4.411568 4.089874 1.084123 2.142067 13 C 3.883754 3.829207 3.225813 2.497250 1.316122 14 H 4.616456 4.782447 3.436798 2.203331 1.076491 15 H 4.782472 4.255612 3.565511 3.480996 2.092863 16 H 3.436841 3.565531 3.497499 2.749079 2.090789 11 12 13 14 15 11 H 0.000000 12 H 1.752370 0.000000 13 C 3.309514 2.676059 0.000000 14 H 2.431594 3.050784 2.073241 0.000000 15 H 4.196700 3.737671 1.073728 2.418856 0.000000 16 H 3.685605 2.522403 1.073340 3.040854 1.823816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8149444 2.9906146 2.0908437 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 224.0929027112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688139225 A.U. after 9 cycles Convg = 0.5068D-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= 2.09D+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= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.68 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 -0.000319740 0.000728967 -0.000841362 2 6 0.000851908 -0.000160327 -0.000251757 3 1 -0.000053295 0.000065130 -0.000218527 4 1 -0.000117533 0.000172857 -0.000007581 5 6 0.003454148 -0.000570351 0.000026806 6 1 -0.000034301 -0.000080222 -0.000019235 7 1 0.000360281 -0.000162251 0.000029130 8 1 0.000411708 0.000015021 0.000006692 9 6 0.000316884 0.000730141 0.000841323 10 6 -0.000851378 -0.000163688 0.000251804 11 1 0.000053044 0.000065331 0.000218515 12 1 0.000116862 0.000173293 0.000007579 13 6 -0.003451796 -0.000583613 -0.000026808 14 1 0.000034583 -0.000080100 0.000019243 15 1 -0.000359645 -0.000163629 -0.000029125 16 1 -0.000411730 0.000013442 -0.000006695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454148 RMS 0.000786510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 7.53573 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734467 -1.164176 -0.270942 2 6 0 1.508173 0.007087 0.280233 3 1 0 1.214840 -2.094078 0.015486 4 1 0 0.709720 -1.124565 -1.354088 5 6 0 1.631774 1.166892 -0.329356 6 1 0 1.932917 -0.129688 1.259961 7 1 0 2.155827 1.990386 0.117917 8 1 0 1.207693 1.343294 -1.299612 9 6 0 -0.729998 -1.166968 0.270990 10 6 0 -1.508183 0.001300 -0.280236 11 1 0 -1.206808 -2.098714 -0.015397 12 1 0 -0.705404 -1.127214 1.354134 13 6 0 -1.636242 1.160644 0.329311 14 1 0 -1.932386 -0.137138 -1.259965 15 1 0 -2.163444 1.982105 -0.117998 16 1 0 -1.212853 1.338705 1.299567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508069 0.000000 3 H 1.085135 2.137996 0.000000 4 H 1.084152 2.142234 1.752379 0.000000 5 C 2.498490 1.316064 3.305553 2.674141 0.000000 6 H 2.202297 1.076561 2.433759 3.052743 2.073099 7 H 3.481772 2.092672 4.192707 3.736434 1.073697 8 H 2.751275 2.090849 3.680361 2.518188 1.073480 9 C 1.561523 2.527429 2.169611 2.171512 3.374209 10 C 2.527429 3.067989 3.448611 2.709211 3.349679 11 H 2.169611 3.448610 2.421849 2.532615 4.338238 12 H 2.171512 2.709210 2.532616 3.055658 3.682318 13 C 3.374218 3.349693 4.338245 3.682329 3.333738 14 H 3.024083 3.772328 3.919365 2.822162 3.907655 15 H 4.280229 4.188084 5.295837 4.408445 3.887534 16 H 3.538780 3.196284 4.396198 4.099496 3.282501 6 7 8 9 10 6 H 0.000000 7 H 2.418402 0.000000 8 H 3.040895 1.824027 0.000000 9 C 3.024091 4.280221 3.538764 0.000000 10 C 3.772338 4.188073 3.196257 1.508069 0.000000 11 H 3.919372 5.295831 4.396185 1.085135 2.137996 12 H 2.822173 4.408435 4.099478 1.084152 2.142233 13 C 3.907679 3.887536 3.282486 2.498490 1.316064 14 H 4.614179 4.810239 3.471793 2.202297 1.076561 15 H 4.810261 4.325716 3.628892 3.481772 2.092672 16 H 3.471832 3.628910 3.551732 2.751275 2.090849 11 12 13 14 15 11 H 0.000000 12 H 1.752379 0.000000 13 C 3.305549 2.674138 0.000000 14 H 2.433762 3.052745 2.073099 0.000000 15 H 4.192704 3.736431 1.073697 2.418402 0.000000 16 H 3.680356 2.518182 1.073480 3.040895 1.824027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8433205 2.9388734 2.0721435 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 223.7196572915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688663867 A.U. after 9 cycles Convg = 0.5265D-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= 2.09D+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= 5.89D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270267 0.000639558 -0.000713926 2 6 0.000715353 -0.000093107 -0.000230578 3 1 -0.000050784 0.000065072 -0.000186570 4 1 -0.000097682 0.000148558 0.000003859 5 6 0.002968994 -0.000549045 0.000006821 6 1 -0.000039893 -0.000058804 -0.000022382 7 1 0.000303596 -0.000145628 0.000023376 8 1 0.000364994 0.000000926 0.000011086 9 6 0.000267779 0.000640558 0.000713884 10 6 -0.000715068 -0.000095925 0.000230621 11 1 0.000050534 0.000065265 0.000186559 12 1 0.000097108 0.000148920 -0.000003861 13 6 -0.002966764 -0.000560426 -0.000006820 14 1 0.000040093 -0.000058661 0.000022387 15 1 -0.000303028 -0.000146792 -0.000023370 16 1 -0.000364966 -0.000000470 -0.000011086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968994 RMS 0.000677234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 7.84983 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731893 -1.158149 -0.276975 2 6 0 1.514215 0.005115 0.278837 3 1 0 1.212124 -2.091819 -0.002536 4 1 0 0.699024 -1.108898 -1.359531 5 6 0 1.658565 1.162839 -0.330023 6 1 0 1.929656 -0.136966 1.261868 7 1 0 2.190361 1.979065 0.121345 8 1 0 1.244659 1.344741 -1.303790 9 6 0 -0.727448 -1.160930 0.277022 10 6 0 -1.514219 -0.000695 -0.278839 11 1 0 -1.204100 -2.096445 0.002623 12 1 0 -0.694768 -1.111508 1.359576 13 6 0 -1.663015 1.156488 0.329978 14 1 0 -1.929100 -0.144404 -1.261870 15 1 0 -2.197934 1.970652 -0.121425 16 1 0 -1.249822 1.340011 1.303743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.085209 2.137186 0.000000 4 H 1.084174 2.142384 1.752382 0.000000 5 C 2.499703 1.316006 3.301417 2.672338 0.000000 6 H 2.201246 1.076628 2.436189 3.054642 2.072945 7 H 3.482513 2.092476 4.188603 3.735317 1.073669 8 H 2.753495 2.090925 3.674815 2.514194 1.073605 9 C 1.560960 2.526800 2.169480 2.171597 3.385478 10 C 2.526800 3.079359 3.447040 2.700824 3.379791 11 H 2.169480 3.447040 2.416234 2.540196 4.350682 12 H 2.171598 2.700824 2.540196 3.055520 3.683147 13 C 3.385487 3.379803 4.350688 3.683157 3.386523 14 H 3.013068 3.775255 3.904566 2.801218 3.930466 15 H 4.289228 4.219431 5.305308 4.405553 3.945714 16 H 3.559026 3.236091 4.420972 4.109523 3.340553 6 7 8 9 10 6 H 0.000000 7 H 2.417922 0.000000 8 H 3.040933 1.824206 0.000000 9 C 3.013076 4.289221 3.559012 0.000000 10 C 3.775264 4.219421 3.236067 1.508024 0.000000 11 H 3.904572 5.305303 4.420961 1.085209 2.137185 12 H 2.801228 4.405545 4.109508 1.084174 2.142384 13 C 3.930487 3.945716 3.340540 2.499704 1.316006 14 H 4.610781 4.836565 3.506003 2.201246 1.076628 15 H 4.836585 4.395013 3.693399 3.482513 2.092476 16 H 3.506037 3.693415 3.608558 2.753495 2.090924 11 12 13 14 15 11 H 0.000000 12 H 1.752382 0.000000 13 C 3.301414 2.672336 0.000000 14 H 2.436192 3.054643 2.072945 0.000000 15 H 4.188600 3.735315 1.073669 2.417922 0.000000 16 H 3.674810 2.514188 1.073605 3.040933 1.824206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8732333 2.8882047 2.0537268 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 223.3566464889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689113436 A.U. after 9 cycles Convg = 0.6637D-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= 2.08D+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= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 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 -0.000219118 0.000554348 -0.000580684 2 6 0.000598948 -0.000025738 -0.000205160 3 1 -0.000046711 0.000062492 -0.000153005 4 1 -0.000077488 0.000124000 0.000011936 5 6 0.002532774 -0.000528414 -0.000022179 6 1 -0.000042300 -0.000038123 -0.000024898 7 1 0.000254219 -0.000129567 0.000015697 8 1 0.000320621 -0.000012587 0.000014318 9 6 0.000216969 0.000555162 0.000580645 10 6 -0.000598908 -0.000028097 0.000205194 11 1 0.000046472 0.000062670 0.000152996 12 1 0.000077010 0.000124287 -0.000011937 13 6 -0.002530651 -0.000538110 0.000022185 14 1 0.000042423 -0.000037971 0.000024898 15 1 -0.000253716 -0.000130542 -0.000015691 16 1 -0.000320545 -0.000013810 -0.000014315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532774 RMS 0.000578365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 8.16392 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729459 -1.152031 -0.282584 2 6 0 1.520063 0.003475 0.277526 3 1 0 1.209322 -2.089221 -0.019454 4 1 0 0.689095 -1.093661 -1.364451 5 6 0 1.685474 1.158390 -0.331188 6 1 0 1.925550 -0.143066 1.264123 7 1 0 2.224609 1.967578 0.124064 8 1 0 1.282489 1.344952 -1.308771 9 6 0 -0.725037 -1.154804 0.282632 10 6 0 -1.520060 -0.002358 -0.277528 11 1 0 -1.201308 -2.093836 0.019541 12 1 0 -0.684897 -1.096233 1.364496 13 6 0 -1.689907 1.151935 0.331143 14 1 0 -1.924972 -0.150490 -1.264124 15 1 0 -2.232137 1.959034 -0.124144 16 1 0 -1.287650 1.340077 1.308723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507969 0.000000 3 H 1.085279 2.136383 0.000000 4 H 1.084192 2.142499 1.752368 0.000000 5 C 2.500874 1.315948 3.297100 2.670606 0.000000 6 H 2.200215 1.076694 2.438866 3.056445 2.072786 7 H 3.483217 2.092280 4.184378 3.734256 1.073642 8 H 2.755690 2.091014 3.668955 2.510388 1.073719 9 C 1.560461 2.526284 2.169364 2.171725 3.396793 10 C 2.526284 3.090383 3.445450 2.693086 3.409643 11 H 2.169364 3.445450 2.410950 2.547432 4.362739 12 H 2.171725 2.693086 2.547432 3.055325 3.684743 13 C 3.396800 3.409654 4.362744 3.684751 3.439756 14 H 3.002085 3.777388 3.889947 2.780824 3.952070 15 H 4.298241 4.250241 5.314411 4.403510 4.003945 16 H 3.579328 3.276144 4.445110 4.120250 3.400263 6 7 8 9 10 6 H 0.000000 7 H 2.417435 0.000000 8 H 3.040973 1.824355 0.000000 9 C 3.002091 4.298236 3.579316 0.000000 10 C 3.777395 4.250232 3.276124 1.507969 0.000000 11 H 3.889951 5.314406 4.445101 1.085279 2.136383 12 H 2.780833 4.403503 4.120237 1.084192 2.142499 13 C 3.952089 4.003947 3.400251 2.500874 1.315948 14 H 4.606366 4.861307 3.539229 2.200215 1.076694 15 H 4.861324 4.463661 3.759392 3.483217 2.092280 16 H 3.539259 3.759407 3.668367 2.755690 2.091014 11 12 13 14 15 11 H 0.000000 12 H 1.752368 0.000000 13 C 3.297097 2.670603 0.000000 14 H 2.438869 3.056446 2.072786 0.000000 15 H 4.184376 3.734254 1.073642 2.417435 0.000000 16 H 3.668951 2.510384 1.073719 3.040973 1.824355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9047567 2.8383918 2.0355046 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 223.0010205159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689494753 A.U. after 9 cycles Convg = 0.7885D-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= 2.07D+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= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.58D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168975 0.000473617 -0.000449955 2 6 0.000496358 0.000041095 -0.000177589 3 1 -0.000040957 0.000057379 -0.000119707 4 1 -0.000058225 0.000100136 0.000016225 5 6 0.002139583 -0.000509351 -0.000055571 6 1 -0.000043423 -0.000018125 -0.000027059 7 1 0.000210983 -0.000113618 0.000007622 8 1 0.000279507 -0.000025703 0.000016964 9 6 0.000167142 0.000474244 0.000449920 10 6 -0.000496562 0.000039136 0.000177613 11 1 0.000040737 0.000057534 0.000119700 12 1 0.000057839 0.000100352 -0.000016226 13 6 -0.002137554 -0.000517533 0.000055580 14 1 0.000043472 -0.000017968 0.000027056 15 1 -0.000210541 -0.000114428 -0.000007616 16 1 -0.000279384 -0.000026768 -0.000016958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139583 RMS 0.000489370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 8.47800 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727247 -1.145874 -0.287576 2 6 0 1.525652 0.002298 0.276383 3 1 0 1.206515 -2.086269 -0.034718 4 1 0 0.680287 -1.079182 -1.368710 5 6 0 1.712537 1.153481 -0.333067 6 1 0 1.920407 -0.147564 1.266897 7 1 0 2.258555 1.956012 0.125691 8 1 0 1.321328 1.343546 -1.314866 9 6 0 -0.722849 -1.148639 0.287623 10 6 0 -1.525646 -0.003557 -0.276385 11 1 0 -1.198512 -2.090873 0.034805 12 1 0 -0.676145 -1.081722 1.368754 13 6 0 -1.716950 1.146923 0.333022 14 1 0 -1.919814 -0.154969 -1.266897 15 1 0 -2.266038 1.947337 -0.125770 16 1 0 -1.326481 1.338523 1.314817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507913 0.000000 3 H 1.085347 2.135590 0.000000 4 H 1.084207 2.142563 1.752334 0.000000 5 C 2.501979 1.315894 3.292575 2.668873 0.000000 6 H 2.199236 1.076758 2.441807 3.058143 2.072635 7 H 3.483876 2.092092 4.180018 3.733171 1.073615 8 H 2.757802 2.091117 3.662730 2.506681 1.073824 9 C 1.560013 2.525973 2.169216 2.171878 3.408243 10 C 2.525974 3.100969 3.443951 2.686315 3.439154 11 H 2.169216 3.443951 2.406036 2.554067 4.374399 12 H 2.171878 2.686315 2.554067 3.055099 3.687565 13 C 3.408249 3.439163 4.374404 3.687571 3.493579 14 H 2.991303 3.778583 3.875838 2.761352 3.972160 15 H 4.307422 4.280399 5.323240 4.402902 4.062294 16 H 3.599679 3.316399 4.468390 4.132038 3.461993 6 7 8 9 10 6 H 0.000000 7 H 2.416967 0.000000 8 H 3.041021 1.824476 0.000000 9 C 2.991309 4.307418 3.599669 0.000000 10 C 3.778590 4.280392 3.316382 1.507913 0.000000 11 H 3.875842 5.323236 4.468382 1.085347 2.135590 12 H 2.761359 4.402897 4.132027 1.084207 2.142563 13 C 3.972176 4.062296 3.461983 2.501980 1.315894 14 H 4.600811 4.884087 3.571113 2.199236 1.076758 15 H 4.884102 4.531583 3.827232 3.483876 2.092092 16 H 3.571138 3.827244 3.731776 2.757802 2.091117 11 12 13 14 15 11 H 0.000000 12 H 1.752334 0.000000 13 C 3.292573 2.668871 0.000000 14 H 2.441809 3.058144 2.072635 0.000000 15 H 4.180016 3.733170 1.073615 2.416967 0.000000 16 H 3.662726 2.506677 1.073824 3.041021 1.824476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9379007 2.7893592 2.0174566 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 222.6513588048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689814756 A.U. after 9 cycles Convg = 0.9576D-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 2.41D+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= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.07D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.61D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 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 -0.000122515 0.000397756 -0.000328788 2 6 0.000403509 0.000107114 -0.000150271 3 1 -0.000033680 0.000049973 -0.000088324 4 1 -0.000040954 0.000077760 0.000016809 5 6 0.001785831 -0.000493239 -0.000089001 6 1 -0.000044806 0.000001364 -0.000029993 7 1 0.000173280 -0.000097460 0.000000417 8 1 0.000242639 -0.000038712 0.000020418 9 6 0.000120977 0.000398208 0.000328759 10 6 -0.000403955 0.000105516 0.000150285 11 1 0.000033489 0.000050100 0.000088318 12 1 0.000040655 0.000077911 -0.000016810 13 6 -0.001783881 -0.000500060 0.000089014 14 1 0.000044784 0.000001527 0.000029986 15 1 -0.000172901 -0.000098124 -0.000000412 16 1 -0.000242470 -0.000039635 -0.000020408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785831 RMS 0.000410343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 8.79203 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725341 -1.139759 -0.291755 2 6 0 1.530840 0.001745 0.275500 3 1 0 1.203829 -2.082963 -0.047748 4 1 0 0.672956 -1.065845 -1.372185 5 6 0 1.739730 1.148047 -0.335898 6 1 0 1.913832 -0.149917 1.270418 7 1 0 2.292033 1.944504 0.125847 8 1 0 1.361383 1.340054 -1.322459 9 6 0 -0.720967 -1.142517 0.291801 10 6 0 -1.530833 -0.004131 -0.275501 11 1 0 -1.195838 -2.087557 0.047834 12 1 0 -0.668865 -1.068357 1.372228 13 6 0 -1.744121 1.141385 0.335853 14 1 0 -1.913233 -0.157297 -1.270416 15 1 0 -2.299471 1.935701 -0.125925 16 1 0 -1.366520 1.334878 1.322409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507859 0.000000 3 H 1.085414 2.134814 0.000000 4 H 1.084222 2.142564 1.752281 0.000000 5 C 2.502996 1.315846 3.287803 2.667061 0.000000 6 H 2.198336 1.076822 2.445063 3.059746 2.072504 7 H 3.484479 2.091919 4.175502 3.731985 1.073587 8 H 2.759778 2.091234 3.656058 2.502950 1.073925 9 C 1.559599 2.525913 2.169002 2.172038 3.419900 10 C 2.525913 3.110865 3.442643 2.680790 3.468104 11 H 2.169002 3.442643 2.401574 2.559832 4.385652 12 H 2.172038 2.680790 2.559832 3.054881 3.692083 13 C 3.419905 3.468111 4.385656 3.692089 3.548029 14 H 2.980785 3.778464 3.862535 2.743025 3.990161 15 H 4.316878 4.309595 5.331874 4.404289 4.120634 16 H 3.620115 3.356778 4.490619 4.145331 3.526142 6 7 8 9 10 6 H 0.000000 7 H 2.416543 0.000000 8 H 3.041089 1.824570 0.000000 9 C 2.980789 4.316874 3.620107 0.000000 10 C 3.778470 4.309589 3.356764 1.507859 0.000000 11 H 3.862539 5.331870 4.490612 1.085414 2.134814 12 H 2.743032 4.404284 4.145322 1.084222 2.142564 13 C 3.990174 4.120636 3.526134 2.502997 1.315846 14 H 4.593726 4.904220 3.601094 2.198336 1.076822 15 H 4.904232 4.598409 3.897221 3.484479 2.091919 16 H 3.601115 3.897231 3.799580 2.759778 2.091234 11 12 13 14 15 11 H 0.000000 12 H 1.752281 0.000000 13 C 3.287801 2.667060 0.000000 14 H 2.445065 3.059747 2.072504 0.000000 15 H 4.175500 3.731984 1.073587 2.416543 0.000000 16 H 3.656054 2.502947 1.073925 3.041089 1.824570 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9725662 2.7412159 1.9996505 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 222.3081376922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690080780 A.U. after 10 cycles Convg = 0.1955D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081977 0.000327430 -0.000222229 2 6 0.000319483 0.000172329 -0.000125599 3 1 -0.000025326 0.000040750 -0.000060120 4 1 -0.000026393 0.000057478 0.000014276 5 6 0.001469998 -0.000481792 -0.000118743 6 1 -0.000047477 0.000020593 -0.000035782 7 1 0.000140973 -0.000080980 -0.000005100 8 1 0.000210962 -0.000052030 0.000027051 9 6 0.000080711 0.000327729 0.000222205 10 6 -0.000320170 0.000171058 0.000125605 11 1 0.000025170 0.000040845 0.000060115 12 1 0.000026171 0.000057575 -0.000014277 13 6 -0.001468106 -0.000487399 0.000118758 14 1 0.000047384 0.000020766 0.000035772 15 1 -0.000140659 -0.000081521 0.000005105 16 1 -0.000210745 -0.000052831 -0.000027039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469998 RMS 0.000341954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 9.10601 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723826 -1.133802 -0.294928 2 6 0 1.535402 0.002002 0.274964 3 1 0 1.201434 -2.079318 -0.057933 4 1 0 0.667453 -1.054097 -1.374764 5 6 0 1.766942 1.142028 -0.339915 6 1 0 1.905266 -0.149481 1.274936 7 1 0 2.324703 1.933257 0.124182 8 1 0 1.402849 1.333945 -1.331953 9 6 0 -0.719474 -1.136554 0.294974 10 6 0 -1.535396 -0.003891 -0.274965 11 1 0 -1.193457 -2.083903 0.058018 12 1 0 -0.663407 -1.056590 1.374807 13 6 0 -1.771309 1.135262 0.339870 14 1 0 -1.904671 -0.156829 -1.274934 15 1 0 -2.332097 1.924329 -0.124260 16 1 0 -1.407960 1.328610 1.331902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507807 0.000000 3 H 1.085485 2.134069 0.000000 4 H 1.084240 2.142495 1.752215 0.000000 5 C 2.503900 1.315806 3.282741 2.665100 0.000000 6 H 2.197535 1.076890 2.448712 3.061278 2.072408 7 H 3.485013 2.091764 4.170811 3.730631 1.073558 8 H 2.761570 2.091369 3.648844 2.499077 1.074027 9 C 1.559200 2.526099 2.168694 2.172185 3.431805 10 C 2.526099 3.119656 3.441618 2.676757 3.496109 11 H 2.168694 3.441618 2.397700 2.564439 4.396469 12 H 2.172185 2.676757 2.564439 3.054723 3.698755 13 C 3.431809 3.496115 4.396472 3.698759 3.602967 14 H 2.970502 3.776442 3.850317 2.725963 4.005250 15 H 4.326656 4.337311 5.340359 4.408183 4.178591 16 H 3.640681 3.397114 4.511602 4.160610 3.593019 6 7 8 9 10 6 H 0.000000 7 H 2.416187 0.000000 8 H 3.041192 1.824643 0.000000 9 C 2.970505 4.326653 3.640674 0.000000 10 C 3.776446 4.337306 3.397103 1.507807 0.000000 11 H 3.850320 5.340356 4.511597 1.085485 2.134069 12 H 2.725968 4.408180 4.160603 1.084240 2.142495 13 C 4.005261 4.178592 3.593013 2.503901 1.315806 14 H 4.584486 4.920731 3.628408 2.197535 1.076890 15 H 4.920740 4.663431 3.969495 3.485013 2.091764 16 H 3.628424 3.969503 3.872570 2.761570 2.091369 11 12 13 14 15 11 H 0.000000 12 H 1.752215 0.000000 13 C 3.282739 2.665099 0.000000 14 H 2.448714 3.061279 2.072408 0.000000 15 H 4.170809 3.730630 1.073558 2.416187 0.000000 16 H 3.648841 2.499075 1.074027 3.041192 1.824643 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0084975 2.6942849 1.9822506 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 221.9739491749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690300689 A.U. after 10 cycles Convg = 0.2028D-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= 2.03D+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= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.87D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048781 0.000263546 -0.000133220 2 6 0.000246328 0.000236379 -0.000105436 3 1 -0.000016682 0.000030555 -0.000035983 4 1 -0.000014832 0.000039754 0.000009797 5 6 0.001192183 -0.000476464 -0.000142096 6 1 -0.000052008 0.000039795 -0.000047371 7 1 0.000114112 -0.000064355 -0.000008715 8 1 0.000185311 -0.000066116 0.000040049 9 6 0.000047762 0.000263720 0.000133202 10 6 -0.000247252 0.000235392 0.000105435 11 1 0.000016565 0.000030617 0.000035979 12 1 0.000014679 0.000039808 -0.000009798 13 6 -0.001190323 -0.000481004 0.000142113 14 1 0.000051843 0.000039987 0.000047358 15 1 -0.000113863 -0.000064793 0.000008719 16 1 -0.000185042 -0.000066820 -0.000040033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192183 RMS 0.000285350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 9.41992 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722777 -1.128153 -0.296920 2 6 0 1.539064 0.003262 0.274844 3 1 0 1.199521 -2.075373 -0.064682 4 1 0 0.664088 -1.044431 -1.376354 5 6 0 1.793942 1.135394 -0.345301 6 1 0 1.894117 -0.145598 1.280641 7 1 0 2.356067 1.922528 0.120422 8 1 0 1.445787 1.324709 -1.343657 9 6 0 -0.718448 -1.130902 0.296965 10 6 0 -1.539063 -0.002646 -0.274845 11 1 0 -1.191559 -2.079951 0.064766 12 1 0 -0.660080 -1.046911 1.376397 13 6 0 -1.798282 1.128524 0.345256 14 1 0 -1.893539 -0.152904 -1.280638 15 1 0 -2.363420 1.913480 -0.120499 16 1 0 -1.450860 1.319210 1.343606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507759 0.000000 3 H 1.085562 2.133376 0.000000 4 H 1.084266 2.142358 1.752146 0.000000 5 C 2.504671 1.315776 3.277363 2.662945 0.000000 6 H 2.196850 1.076964 2.452833 3.062760 2.072357 7 H 3.485465 2.091632 4.165943 3.729072 1.073528 8 H 2.763138 2.091523 3.641014 2.494984 1.074135 9 C 1.558793 2.526495 2.168276 2.172299 3.443937 10 C 2.526495 3.126829 3.440961 2.674419 3.522644 11 H 2.168276 3.440961 2.394586 2.567598 4.406792 12 H 2.172299 2.674419 2.567598 3.054680 3.707954 13 C 3.443940 3.522649 4.406794 3.707957 3.658003 14 H 2.960392 3.771826 3.839460 2.710247 4.016476 15 H 4.336734 4.362867 5.348702 4.414999 4.235517 16 H 3.661367 3.437095 4.531114 4.178277 3.662640 6 7 8 9 10 6 H 0.000000 7 H 2.415917 0.000000 8 H 3.041339 1.824699 0.000000 9 C 2.960395 4.336732 3.661362 0.000000 10 C 3.771830 4.362863 3.437086 1.507759 0.000000 11 H 3.839462 5.348700 4.531110 1.085562 2.133375 12 H 2.710251 4.414996 4.178271 1.084266 2.142358 13 C 4.016484 4.235518 3.662635 2.504671 1.315776 14 H 4.572367 4.932498 3.652178 2.196850 1.076964 15 H 4.932506 4.725641 4.043862 3.485465 2.091632 16 H 3.652191 4.043868 3.951199 2.763138 2.091523 11 12 13 14 15 11 H 0.000000 12 H 1.752146 0.000000 13 C 3.277362 2.662945 0.000000 14 H 2.452835 3.062760 2.072357 0.000000 15 H 4.165942 3.729072 1.073528 2.415917 0.000000 16 H 3.641012 2.494983 1.074135 3.041339 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0452576 2.6490958 1.9655056 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 221.6533151080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690482795 A.U. after 10 cycles Convg = 0.1983D-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= 2.02D+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= 5.47D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023391 0.000206996 -0.000062912 2 6 0.000187532 0.000297652 -0.000090586 3 1 -0.000008900 0.000020809 -0.000016544 4 1 -0.000006116 0.000024971 0.000005273 5 6 0.000953501 -0.000477417 -0.000157804 6 1 -0.000058535 0.000058868 -0.000067883 7 1 0.000092570 -0.000048253 -0.000010974 8 1 0.000166186 -0.000081117 0.000062652 9 6 0.000022590 0.000207074 0.000062898 10 6 -0.000188685 0.000296895 0.000090579 11 1 0.000008821 0.000020842 0.000016542 12 1 0.000006020 0.000024992 -0.000005273 13 6 -0.000951648 -0.000481041 0.000157823 14 1 0.000058299 0.000059086 0.000067867 15 1 -0.000092383 -0.000048608 0.000010976 16 1 -0.000165863 -0.000081748 -0.000062634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953501 RMS 0.000241815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31382 NET REACTION COORDINATE UP TO THIS POINT = 9.73374 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722243 -1.122968 -0.297623 2 6 0 1.541584 0.005662 0.275156 3 1 0 1.198257 -2.071190 -0.067574 4 1 0 0.663050 -1.037273 -1.376913 5 6 0 1.820398 1.128165 -0.352106 6 1 0 1.879970 -0.137783 1.287550 7 1 0 2.385567 1.912580 0.114455 8 1 0 1.490009 1.312020 -1.357618 9 6 0 -0.717933 -1.125715 0.297669 10 6 0 -1.541593 -0.000256 -0.275156 11 1 0 -1.190311 -2.075763 0.067658 12 1 0 -0.659070 -1.039749 1.376954 13 6 0 -1.824711 1.121194 0.352061 14 1 0 -1.879423 -0.145037 -1.287547 15 1 0 -2.392881 1.903418 -0.114532 16 1 0 -1.495032 1.306353 1.357567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 H 1.085650 2.132757 0.000000 4 H 1.084303 2.142164 1.752084 0.000000 5 C 2.505298 1.315753 3.271680 2.660602 0.000000 6 H 2.196292 1.077044 2.457469 3.064203 2.072353 7 H 3.485830 2.091522 4.160921 3.727315 1.073500 8 H 2.764457 2.091693 3.632553 2.490665 1.074250 9 C 1.558360 2.527042 2.167743 2.172363 3.456199 10 C 2.527042 3.131910 3.440732 2.673897 3.547146 11 H 2.167743 3.440732 2.392397 2.569084 4.416529 12 H 2.172363 2.673897 2.569084 3.054798 3.719847 13 C 3.456201 3.547149 4.416530 3.719850 3.712508 14 H 2.950418 3.764046 3.830211 2.695968 4.023030 15 H 4.347015 4.385585 5.356863 4.424927 4.290592 16 H 3.682060 3.476269 4.548915 4.198485 3.734543 6 7 8 9 10 6 H 0.000000 7 H 2.415734 0.000000 8 H 3.041531 1.824745 0.000000 9 C 2.950420 4.347013 3.682056 0.000000 10 C 3.764048 4.385582 3.476263 1.507714 0.000000 11 H 3.830212 5.356862 4.548912 1.085650 2.132757 12 H 2.695970 4.424925 4.198481 1.084303 2.142163 13 C 4.023036 4.290593 3.734539 2.505298 1.315753 14 H 4.556777 4.938577 3.671648 2.196291 1.077044 15 H 4.938582 4.783941 4.119691 3.485830 2.091522 16 H 3.671658 4.119695 4.035187 2.764457 2.091693 11 12 13 14 15 11 H 0.000000 12 H 1.752084 0.000000 13 C 3.271679 2.660602 0.000000 14 H 2.457470 3.064203 2.072353 0.000000 15 H 4.160920 3.727314 1.073500 2.415734 0.000000 16 H 3.632551 2.490664 1.074250 3.041531 1.824745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0822901 2.6062827 1.9496929 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 221.3517204406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690635445 A.U. after 10 cycles Convg = 0.2161D-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= 2.00D+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= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 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 -0.000005236 0.000158377 -0.000011046 2 6 0.000145506 0.000352299 -0.000080636 3 1 -0.000003363 0.000013481 -0.000002207 4 1 0.000000285 0.000013406 0.000003079 5 6 0.000755195 -0.000482267 -0.000166169 6 1 -0.000066610 0.000076937 -0.000098632 7 1 0.000075643 -0.000033891 -0.000012983 8 1 0.000153283 -0.000096313 0.000096020 9 6 0.000004624 0.000158387 0.000011036 10 6 -0.000146862 0.000351708 0.000080624 11 1 0.000003312 0.000013493 0.000002205 12 1 -0.000000337 0.000013403 -0.000003080 13 6 -0.000753332 -0.000485131 0.000166189 14 1 0.000066306 0.000077189 0.000098615 15 1 -0.000075511 -0.000034181 0.000012985 16 1 -0.000152903 -0.000096897 -0.000096000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755195 RMS 0.000211837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31377 NET REACTION COORDINATE UP TO THIS POINT = 10.04751 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722215 -1.118355 -0.297055 2 6 0 1.542841 0.009232 0.275840 3 1 0 1.197718 -2.066837 -0.066557 4 1 0 0.664293 -1.032812 -1.376475 5 6 0 1.845981 1.120418 -0.360191 6 1 0 1.862777 -0.125937 1.295436 7 1 0 2.412784 1.903589 0.106417 8 1 0 1.535088 1.295888 -1.373514 9 6 0 -0.717923 -1.121102 0.297100 10 6 0 -1.542864 0.003309 -0.275841 11 1 0 -1.189789 -2.071409 0.066640 12 1 0 -0.660330 -1.035294 1.376517 13 6 0 -1.850263 1.113349 0.360147 14 1 0 -1.862278 -0.133125 -1.295432 15 1 0 -2.420063 1.894324 -0.106494 16 1 0 -1.540047 1.290049 1.373463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507677 0.000000 3 H 1.085749 2.132231 0.000000 4 H 1.084353 2.141927 1.752038 0.000000 5 C 2.505781 1.315737 3.265740 2.658123 0.000000 6 H 2.195861 1.077128 2.462604 3.065599 2.072386 7 H 3.486110 2.091434 4.155790 3.725406 1.073474 8 H 2.765519 2.091868 3.623517 2.486189 1.074368 9 C 1.557892 2.527680 2.167105 2.172366 3.468436 10 C 2.527680 3.134639 3.440944 2.675161 3.569218 11 H 2.167105 3.440944 2.391224 2.568829 4.425589 12 H 2.172366 2.675161 2.568829 3.055094 3.734279 13 C 3.468438 3.569220 4.425590 3.734281 3.765787 14 H 2.940584 3.752865 3.822689 2.683200 4.024578 15 H 4.357346 4.405038 5.364768 4.437818 4.343089 16 H 3.702549 3.514181 4.564833 4.221014 3.807823 6 7 8 9 10 6 H 0.000000 7 H 2.415626 0.000000 8 H 3.041752 1.824787 0.000000 9 C 2.940586 4.357344 3.702547 0.000000 10 C 3.752867 4.405036 3.514176 1.507677 0.000000 11 H 3.822690 5.364767 4.564831 1.085749 2.132231 12 H 2.683202 4.437817 4.221011 1.084353 2.141927 13 C 4.024582 4.343090 3.807821 2.505781 1.315737 14 H 4.537475 4.938577 3.686498 2.195860 1.077128 15 H 4.938581 4.837543 4.196032 3.486110 2.091434 16 H 3.686505 4.196035 4.123393 2.765519 2.091868 11 12 13 14 15 11 H 0.000000 12 H 1.752038 0.000000 13 C 3.265739 2.658123 0.000000 14 H 2.462605 3.065599 2.072386 0.000000 15 H 4.155789 3.725406 1.073474 2.415626 0.000000 16 H 3.623515 2.486189 1.074368 3.041752 1.824787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1191166 2.5663579 1.9350170 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 221.0737587331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690766277 A.U. after 10 cycles Convg = 0.2457D-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= 1.98D+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= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007070 0.000117952 0.000024067 2 6 0.000119543 0.000395336 -0.000074421 3 1 -0.000001002 0.000010182 0.000007086 4 1 0.000005036 0.000005084 0.000004898 5 6 0.000597193 -0.000486666 -0.000168522 6 1 -0.000074902 0.000092312 -0.000137071 7 1 0.000062221 -0.000022614 -0.000015757 8 1 0.000145024 -0.000109933 0.000137183 9 6 -0.000007525 0.000117917 -0.000024074 10 6 -0.000121060 0.000394850 0.000074406 11 1 0.000000963 0.000010185 -0.000007087 12 1 -0.000005056 0.000005063 -0.000004898 13 6 -0.000595319 -0.000488927 0.000168543 14 1 0.000074541 0.000092597 0.000137053 15 1 -0.000062133 -0.000022852 0.000015758 16 1 -0.000144594 -0.000110487 -0.000137163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597193 RMS 0.000193889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 10.36131 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722626 -1.114326 -0.295375 2 6 0 1.542886 0.013871 0.276769 3 1 0 1.197863 -2.062368 -0.062025 4 1 0 0.667518 -1.030904 -1.375169 5 6 0 1.870500 1.112254 -0.369257 6 1 0 1.842879 -0.110401 1.303868 7 1 0 2.437623 1.895574 0.096666 8 1 0 1.580534 1.276667 -1.390724 9 6 0 -0.718350 -1.117075 0.295420 10 6 0 -1.542927 0.007947 -0.276769 11 1 0 -1.189951 -2.066941 0.062108 12 1 0 -0.663562 -1.033398 1.375210 13 6 0 -1.874750 1.105091 0.369213 14 1 0 -1.842440 -0.117514 -1.303864 15 1 0 -2.444870 1.886213 -0.096742 16 1 0 -1.585418 1.270655 1.390674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085857 2.131805 0.000000 4 H 1.084412 2.141663 1.752008 0.000000 5 C 2.506139 1.315722 3.259610 2.655588 0.000000 6 H 2.195544 1.077206 2.468175 3.066926 2.072437 7 H 3.486317 2.091362 4.150601 3.723417 1.073454 8 H 2.766341 2.092033 3.614005 2.481677 1.074480 9 C 1.557388 2.528354 2.166384 2.172308 3.480496 10 C 2.528354 3.135072 3.441548 2.678014 3.588806 11 H 2.166384 3.441548 2.391042 2.566969 4.433928 12 H 2.172308 2.678014 2.566969 3.055547 3.750795 13 C 3.480497 3.588808 4.433928 3.750796 3.817367 14 H 2.930913 3.738461 3.816814 2.671939 4.021411 15 H 4.367577 4.421241 5.372338 4.453191 4.392688 16 H 3.722629 3.550574 4.578868 4.245324 3.881471 6 7 8 9 10 6 H 0.000000 7 H 2.415572 0.000000 8 H 3.041975 1.824822 0.000000 9 C 2.930914 4.367576 3.722627 0.000000 10 C 3.738463 4.421240 3.550571 1.507648 0.000000 11 H 3.816814 5.372337 4.578867 1.085857 2.131804 12 H 2.671940 4.453190 4.245322 1.084412 2.141663 13 C 4.021414 4.392688 3.881470 2.506139 1.315722 14 H 4.514631 4.932843 3.697031 2.195544 1.077206 15 H 4.932846 4.886332 4.271980 3.486317 2.091362 16 H 3.697036 4.271983 4.214197 2.766341 2.092033 11 12 13 14 15 11 H 0.000000 12 H 1.752008 0.000000 13 C 3.259609 2.655588 0.000000 14 H 2.468175 3.066926 2.072437 0.000000 15 H 4.150601 3.723417 1.073454 2.415572 0.000000 16 H 3.614005 2.481677 1.074480 3.041975 1.824822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1555707 2.5294796 1.9215165 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 220.8212437109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690881479 A.U. after 10 cycles Convg = 0.2629D-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= 1.95D+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= 5.15D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.98D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.44D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015130 0.000085778 0.000045505 2 6 0.000106072 0.000423777 -0.000070956 3 1 -0.000001577 0.000010947 0.000012089 4 1 0.000008608 -0.000000356 0.000010406 5 6 0.000476524 -0.000487062 -0.000166246 6 1 -0.000081532 0.000103342 -0.000177321 7 1 0.000051378 -0.000015051 -0.000019461 8 1 0.000138946 -0.000120005 0.000179813 9 6 -0.000015461 0.000085714 -0.000045510 10 6 -0.000107696 0.000423349 0.000070938 11 1 0.000001535 0.000010952 -0.000012090 12 1 -0.000008606 -0.000000390 -0.000010406 13 6 -0.000474652 -0.000488864 0.000166267 14 1 0.000081131 0.000103656 0.000177305 15 1 -0.000051320 -0.000015248 0.000019462 16 1 -0.000138480 -0.000120539 -0.000179795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488864 RMS 0.000184386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 10.67519 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723370 -1.110803 -0.292830 2 6 0 1.541904 0.019397 0.277781 3 1 0 1.198560 -2.057802 -0.054671 4 1 0 0.672274 -1.031134 -1.373169 5 6 0 1.893971 1.103762 -0.378949 6 1 0 1.820832 -0.091795 1.312358 7 1 0 2.460328 1.888392 0.085658 8 1 0 1.625990 1.254899 -1.408542 9 6 0 -0.719108 -1.113555 0.292875 10 6 0 -1.541967 0.013477 -0.277782 11 1 0 -1.190665 -2.062378 0.054754 12 1 0 -0.668317 -1.033647 1.373211 13 6 0 -1.898188 1.096510 0.378905 14 1 0 -1.820465 -0.098824 -1.312355 15 1 0 -2.467548 1.878946 -0.085734 16 1 0 -1.630789 1.248714 1.408492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507630 0.000000 3 H 1.085971 2.131471 0.000000 4 H 1.084477 2.141380 1.751988 0.000000 5 C 2.506396 1.315710 3.253343 2.653073 0.000000 6 H 2.195320 1.077272 2.474101 3.068159 2.072492 7 H 3.486467 2.091305 4.145383 3.721418 1.073436 8 H 2.766962 2.092181 3.604116 2.477250 1.074578 9 C 1.556856 2.529028 2.165604 2.172197 3.492280 10 C 2.529028 3.133519 3.442450 2.682153 3.606192 11 H 2.165604 3.442450 2.391733 2.563780 4.441567 12 H 2.172197 2.682153 2.563781 3.056108 3.768807 13 C 3.492281 3.606194 4.441567 3.768807 3.867152 14 H 2.921409 3.721295 3.812332 2.662076 4.014286 15 H 4.377607 4.434610 5.379525 4.470406 4.439564 16 H 3.742177 3.585486 4.591199 4.270767 3.954730 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042178 1.824848 0.000000 9 C 2.921410 4.377607 3.742175 0.000000 10 C 3.721296 4.434609 3.585484 1.507630 0.000000 11 H 3.812332 5.379525 4.591198 1.085971 2.131471 12 H 2.662077 4.470406 4.270765 1.084477 2.141380 13 C 4.014289 4.439565 3.954729 2.506396 1.315710 14 H 4.488676 4.922262 3.704034 2.195320 1.077272 15 H 4.922264 4.930865 4.346988 3.486467 2.091305 16 H 3.704038 4.346990 4.306081 2.766962 2.092181 11 12 13 14 15 11 H 0.000000 12 H 1.751988 0.000000 13 C 3.253342 2.653073 0.000000 14 H 2.474102 3.068159 2.072492 0.000000 15 H 4.145383 3.721417 1.073436 2.415551 0.000000 16 H 3.604115 2.477250 1.074578 3.042178 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1918690 2.4954132 1.9090582 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 220.5927620433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690985472 A.U. after 10 cycles Convg = 0.2619D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+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= 5.03D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.36D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 0.000020221 0.000061491 0.000057038 2 6 0.000100806 0.000438669 -0.000069803 3 1 -0.000003879 0.000014276 0.000014049 4 1 0.000011187 -0.000003566 0.000017635 5 6 0.000386983 -0.000482835 -0.000160294 6 1 -0.000085089 0.000109465 -0.000213772 7 1 0.000042676 -0.000010750 -0.000023461 8 1 0.000132886 -0.000125588 0.000218081 9 6 -0.000020458 0.000061408 -0.000057041 10 6 -0.000102486 0.000438267 0.000069785 11 1 0.000003825 0.000014290 -0.000014050 12 1 -0.000011174 -0.000003610 -0.000017635 13 6 -0.000385129 -0.000484298 0.000160315 14 1 0.000084665 0.000109795 0.000213758 15 1 -0.000042634 -0.000010913 0.000023461 16 1 -0.000132400 -0.000126101 -0.000218066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484298 RMS 0.000179436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.98916 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724341 -1.107661 -0.289676 2 6 0 1.540132 0.025617 0.278730 3 1 0 1.199650 -2.053130 -0.045242 4 1 0 0.678100 -1.033000 -1.370656 5 6 0 1.916552 1.094997 -0.388953 6 1 0 1.797211 -0.070783 1.320478 7 1 0 2.481332 1.881828 0.073816 8 1 0 1.671283 1.231119 -1.426358 9 6 0 -0.720090 -1.110417 0.289720 10 6 0 -1.540219 0.019704 -0.278731 11 1 0 -1.191772 -2.057711 0.045324 12 1 0 -0.674136 -1.035536 1.370698 13 6 0 -1.920735 1.087659 0.388909 14 1 0 -1.796926 -0.077722 -1.320476 15 1 0 -2.488526 1.872301 -0.073891 16 1 0 -1.675991 1.224762 1.426309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086084 2.131215 0.000000 4 H 1.084542 2.141086 1.751972 0.000000 5 C 2.506577 1.315700 3.246967 2.650637 0.000000 6 H 2.195169 1.077321 2.480317 3.069280 2.072545 7 H 3.486573 2.091259 4.140142 3.719458 1.073421 8 H 2.767425 2.092310 3.593914 2.473005 1.074661 9 C 1.556306 2.529684 2.164788 2.172045 3.503760 10 C 2.529684 3.130393 3.443550 2.687270 3.621833 11 H 2.164788 3.443550 2.393141 2.559581 4.448578 12 H 2.172045 2.687270 2.559581 3.056725 3.787771 13 C 3.503761 3.621833 4.448578 3.787771 3.915342 14 H 2.912062 3.701904 3.808926 2.653455 4.004114 15 H 4.387397 4.445747 5.386323 4.488863 4.484215 16 H 3.761169 3.619161 4.602102 4.296771 4.027205 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042354 1.824863 0.000000 9 C 2.912062 4.387396 3.761168 0.000000 10 C 3.701905 4.445747 3.619160 1.507621 0.000000 11 H 3.808927 5.386322 4.602102 1.086084 2.131215 12 H 2.653455 4.488863 4.296771 1.084542 2.141086 13 C 4.004115 4.484215 4.027204 2.506577 1.315700 14 H 4.460102 4.907889 3.708470 2.195169 1.077321 15 H 4.907890 4.972062 4.420893 3.486573 2.091259 16 H 3.708472 4.420894 4.397953 2.767425 2.092310 11 12 13 14 15 11 H 0.000000 12 H 1.751972 0.000000 13 C 3.246967 2.650637 0.000000 14 H 2.480317 3.069280 2.072545 0.000000 15 H 4.140142 3.719458 1.073421 2.415549 0.000000 16 H 3.593913 2.473004 1.074661 3.042354 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2284792 2.4636941 1.8974147 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 220.3848371279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691081105 A.U. after 10 cycles Convg = 0.2511D-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= 1.90D+01 2.31D+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= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-15 1.36D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023205 0.000044031 0.000062103 2 6 0.000100475 0.000443670 -0.000070739 3 1 -0.000006655 0.000018407 0.000014181 4 1 0.000012861 -0.000005242 0.000024611 5 6 0.000320639 -0.000475441 -0.000151343 6 1 -0.000085218 0.000111264 -0.000243757 7 1 0.000035887 -0.000008680 -0.000027016 8 1 0.000125722 -0.000126998 0.000249350 9 6 -0.000023374 0.000043937 -0.000062105 10 6 -0.000102174 0.000443273 0.000070720 11 1 0.000006584 0.000018432 -0.000014182 12 1 -0.000012841 -0.000005293 -0.000024611 13 6 -0.000318815 -0.000476653 0.000151364 14 1 0.000084789 0.000111597 0.000243745 15 1 -0.000035853 -0.000008817 0.000027016 16 1 -0.000125232 -0.000127486 -0.000249337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476653 RMS 0.000176383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 11.30320 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725449 -1.104775 -0.286125 2 6 0 1.537788 0.032370 0.279502 3 1 0 1.200993 -2.048331 -0.034373 4 1 0 0.684614 -1.036047 -1.367778 5 6 0 1.938451 1.085987 -0.399037 6 1 0 1.772496 -0.047924 1.327911 7 1 0 2.501087 1.875660 0.061462 8 1 0 1.716369 1.205759 -1.443726 9 6 0 -0.721209 -1.107536 0.286169 10 6 0 -1.537901 0.026465 -0.279503 11 1 0 -1.193134 -2.052917 0.034455 12 1 0 -0.680639 -1.038608 1.367820 13 6 0 -1.942599 1.078566 0.398993 14 1 0 -1.772299 -0.054769 -1.327910 15 1 0 -2.508258 1.866059 -0.061537 16 1 0 -1.720979 1.199229 1.443678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086195 2.131024 0.000000 4 H 1.084604 2.140783 1.751952 0.000000 5 C 2.506704 1.315696 3.240490 2.648319 0.000000 6 H 2.195075 1.077357 2.486778 3.070280 2.072594 7 H 3.486647 2.091221 4.134869 3.717572 1.073407 8 H 2.767766 2.092426 3.583432 2.469004 1.074729 9 C 1.555746 2.530316 2.163956 2.171864 3.514945 10 C 2.530316 3.126081 3.444765 2.693111 3.636193 11 H 2.163956 3.444765 2.395120 2.554647 4.455049 12 H 2.171864 2.693111 2.554647 3.057355 3.807272 13 C 3.514946 3.636193 4.455049 3.807272 3.962254 14 H 2.902856 3.680766 3.806309 2.645925 3.991716 15 H 4.396948 4.455245 5.392747 4.508094 4.527211 16 H 3.779637 3.651908 4.611854 4.322918 4.098762 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042506 1.824868 0.000000 9 C 2.902856 4.396947 3.779637 0.000000 10 C 3.680767 4.455245 3.651907 1.507623 0.000000 11 H 3.806309 5.392747 4.611854 1.086195 2.131024 12 H 2.645925 4.508094 4.322918 1.084604 2.140783 13 C 3.991717 4.527211 4.098761 2.506704 1.315696 14 H 4.429335 4.890679 3.711219 2.195075 1.077357 15 H 4.890680 5.010864 4.493764 3.486647 2.091221 16 H 3.711221 4.493765 4.489154 2.767766 2.092426 11 12 13 14 15 11 H 0.000000 12 H 1.751952 0.000000 13 C 3.240490 2.648319 0.000000 14 H 2.486778 3.070280 2.072594 0.000000 15 H 4.134868 3.717572 1.073407 2.415557 0.000000 16 H 3.583432 2.469003 1.074729 3.042506 1.824868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2659361 2.4338238 1.8863493 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 220.1934869246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691170065 A.U. after 10 cycles Convg = 0.2407D-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 2.28D+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= 4.78D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-15 1.43D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 0.000024681 0.000031836 0.000063178 2 6 0.000103136 0.000442445 -0.000073414 3 1 -0.000009172 0.000022233 0.000013323 4 1 0.000013751 -0.000005937 0.000030315 5 6 0.000269822 -0.000466431 -0.000139944 6 1 -0.000082345 0.000109777 -0.000267274 7 1 0.000030702 -0.000007883 -0.000029738 8 1 0.000117184 -0.000125145 0.000273768 9 6 -0.000024804 0.000031738 -0.000063180 10 6 -0.000104830 0.000442043 0.000073396 11 1 0.000009087 0.000022268 -0.000013324 12 1 -0.000013728 -0.000005991 -0.000030316 13 6 -0.000268033 -0.000467451 0.000139964 14 1 0.000081923 0.000110101 0.000267264 15 1 -0.000030672 -0.000008000 0.000029739 16 1 -0.000116702 -0.000125602 -0.000273758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467451 RMS 0.000173893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 11.61726 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726631 -1.102041 -0.282333 2 6 0 1.535047 0.039534 0.280015 3 1 0 1.202485 -2.043381 -0.022540 4 1 0 0.691539 -1.039922 -1.364646 5 6 0 1.959854 1.076741 -0.409043 6 1 0 1.747048 -0.023634 1.334440 7 1 0 2.519976 1.869710 0.048819 8 1 0 1.761256 1.179127 -1.460346 9 6 0 -0.722402 -1.104807 0.282377 10 6 0 -1.535187 0.033639 -0.280017 11 1 0 -1.194645 -2.047974 0.022622 12 1 0 -0.687548 -1.042510 1.364688 13 6 0 -1.963967 1.069238 0.409000 14 1 0 -1.746944 -0.030383 -1.334439 15 1 0 -2.527123 1.860037 -0.048894 16 1 0 -1.765763 1.172426 1.460298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507635 0.000000 3 H 1.086301 2.130885 0.000000 4 H 1.084662 2.140477 1.751926 0.000000 5 C 2.506788 1.315698 3.233907 2.646141 0.000000 6 H 2.195033 1.077380 2.493456 3.071157 2.072642 7 H 3.486697 2.091192 4.129547 3.715780 1.073394 8 H 2.768012 2.092534 3.572683 2.465285 1.074785 9 C 1.555185 2.530928 2.163120 2.171664 3.525863 10 C 2.530928 3.120898 3.446035 2.699493 3.649661 11 H 2.163120 3.446035 2.397560 2.549190 4.461058 12 H 2.171664 2.699493 2.549190 3.057965 3.827020 13 C 3.525863 3.649661 4.461059 3.827020 4.008194 14 H 2.893779 3.658253 3.804257 2.639371 3.977743 15 H 4.406281 4.463590 5.398828 4.527775 4.569051 16 H 3.797630 3.684001 4.620684 4.348922 4.169390 6 7 8 9 10 6 H 0.000000 7 H 2.415573 0.000000 8 H 3.042640 1.824867 0.000000 9 C 2.893779 4.406281 3.797630 0.000000 10 C 3.658254 4.463590 3.684000 1.507635 0.000000 11 H 3.804258 5.398828 4.620684 1.086301 2.130885 12 H 2.639372 4.527775 4.348922 1.084662 2.140477 13 C 3.977743 4.569051 4.169390 2.506788 1.315698 14 H 4.396697 4.871382 3.712982 2.195033 1.077380 15 H 4.871383 5.048054 4.565746 3.486697 2.091192 16 H 3.712983 4.565746 4.579309 2.768012 2.092534 11 12 13 14 15 11 H 0.000000 12 H 1.751926 0.000000 13 C 3.233907 2.646141 0.000000 14 H 2.493456 3.071157 2.072642 0.000000 15 H 4.129547 3.715780 1.073394 2.415572 0.000000 16 H 3.572683 2.465285 1.074785 3.042640 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3047243 2.4053813 1.8756641 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 220.0152040520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691253222 A.U. after 10 cycles Convg = 0.2368D-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 2.26D+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= 4.65D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.89D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.47D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025073 0.000023308 0.000061755 2 6 0.000107793 0.000437379 -0.000077338 3 1 -0.000011191 0.000025338 0.000011930 4 1 0.000014012 -0.000006012 0.000034558 5 6 0.000228238 -0.000456501 -0.000126482 6 1 -0.000077124 0.000105918 -0.000285505 7 1 0.000026709 -0.000007724 -0.000031567 8 1 0.000107356 -0.000120901 0.000292677 9 6 -0.000025162 0.000023209 -0.000061756 10 6 -0.000109468 0.000436961 0.000077320 11 1 0.000011094 0.000025380 -0.000011931 12 1 -0.000013989 -0.000006067 -0.000034558 13 6 -0.000226487 -0.000457364 0.000126501 14 1 0.000076717 0.000106223 0.000285497 15 1 -0.000026680 -0.000007825 0.000031567 16 1 -0.000106891 -0.000121322 -0.000292668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457364 RMS 0.000171385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 11.93134 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727844 -1.099382 -0.278410 2 6 0 1.532038 0.047024 0.280216 3 1 0 1.204053 -2.038261 -0.010080 4 1 0 0.698680 -1.044369 -1.361337 5 6 0 1.980908 1.067262 -0.418868 6 1 0 1.721130 0.001791 1.339920 7 1 0 2.538286 1.863842 0.036031 8 1 0 1.805961 1.151438 -1.476020 9 6 0 -0.723625 -1.102152 0.278454 10 6 0 -1.532207 0.041141 -0.280218 11 1 0 -1.196233 -2.042860 0.010162 12 1 0 -0.694673 -1.046984 1.361379 13 6 0 -1.984984 1.059679 0.418826 14 1 0 -1.721124 -0.004859 -1.339920 15 1 0 -2.545411 1.854099 -0.036106 16 1 0 -1.810361 1.144567 1.475974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507659 0.000000 3 H 1.086403 2.130789 0.000000 4 H 1.084716 2.140168 1.751891 0.000000 5 C 2.506839 1.315708 3.227210 2.644114 0.000000 6 H 2.195037 1.077392 2.500336 3.071912 2.072691 7 H 3.486728 2.091170 4.124163 3.714092 1.073380 8 H 2.768176 2.092637 3.561664 2.461867 1.074831 9 C 1.554628 2.531527 2.162290 2.171453 3.536540 10 C 2.531527 3.115079 3.447319 2.706290 3.662529 11 H 2.162290 3.447319 2.400376 2.543362 4.466671 12 H 2.171453 2.706290 2.543362 3.058533 3.846823 13 C 3.536540 3.662530 4.466671 3.846823 4.053404 14 H 2.884827 3.634638 3.802612 2.633722 3.962678 15 H 4.415423 4.471149 5.404593 4.547690 4.610117 16 H 3.815188 3.715652 4.628763 4.374593 4.239119 6 7 8 9 10 6 H 0.000000 7 H 2.415596 0.000000 8 H 3.042762 1.824862 0.000000 9 C 2.884827 4.415423 3.815188 0.000000 10 C 3.634638 4.471148 3.715652 1.507659 0.000000 11 H 3.802612 5.404593 4.628763 1.086403 2.130789 12 H 2.633722 4.547690 4.374593 1.084716 2.140168 13 C 3.962678 4.610117 4.239118 2.506839 1.315708 14 H 4.362418 4.850553 3.714280 2.195037 1.077392 15 H 4.850553 5.084219 4.636974 3.486728 2.091170 16 H 3.714280 4.636974 4.668202 2.768176 2.092637 11 12 13 14 15 11 H 0.000000 12 H 1.751891 0.000000 13 C 3.227210 2.644114 0.000000 14 H 2.500336 3.071912 2.072691 0.000000 15 H 4.124162 3.714092 1.073380 2.415596 0.000000 16 H 3.561664 2.461867 1.074831 3.042762 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3452416 2.3780497 1.8652100 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 219.8472454249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691330856 A.U. after 10 cycles Convg = 0.2413D-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= 1.82D+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= 4.52D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-10 3.85D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 0.000024656 0.000017116 0.000058592 2 6 0.000114008 0.000429570 -0.000081980 3 1 -0.000012719 0.000027669 0.000010199 4 1 0.000013782 -0.000005673 0.000037519 5 6 0.000191146 -0.000445549 -0.000111122 6 1 -0.000070101 0.000100288 -0.000299727 7 1 0.000023491 -0.000007840 -0.000032578 8 1 0.000096353 -0.000114853 0.000307493 9 6 -0.000024722 0.000017019 -0.000058592 10 6 -0.000115653 0.000429131 0.000081963 11 1 0.000012613 0.000027717 -0.000010200 12 1 -0.000013760 -0.000005727 -0.000037519 13 6 -0.000189438 -0.000446272 0.000111141 14 1 0.000069716 0.000100567 0.000299720 15 1 -0.000023461 -0.000007928 0.000032578 16 1 -0.000095911 -0.000115233 -0.000307486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446272 RMS 0.000168591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 12.24542 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729060 -1.096739 -0.274432 2 6 0 1.528859 0.054780 0.280068 3 1 0 1.205648 -2.032956 0.002771 4 1 0 0.705904 -1.049204 -1.357908 5 6 0 2.001719 1.057550 -0.428447 6 1 0 1.694940 0.028136 1.344253 7 1 0 2.556232 1.857958 0.023195 8 1 0 1.850494 1.122844 -1.490621 9 6 0 -0.724851 -1.099514 0.274476 10 6 0 -1.529058 0.048909 -0.280070 11 1 0 -1.197848 -2.037562 -0.002689 12 1 0 -0.701877 -1.051847 1.357950 13 6 0 -2.005757 1.049887 0.428404 14 1 0 -1.695035 0.021586 -1.344254 15 1 0 -2.563334 1.848147 -0.023269 16 1 0 -1.854784 1.115803 1.490576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507696 0.000000 3 H 1.086499 2.130728 0.000000 4 H 1.084765 2.139860 1.751844 0.000000 5 C 2.506859 1.315726 3.220389 2.642242 0.000000 6 H 2.195088 1.077396 2.507406 3.072543 2.072744 7 H 3.486743 2.091155 4.118702 3.712512 1.073368 8 H 2.768263 2.092737 3.550369 2.458758 1.074871 9 C 1.554080 2.532121 2.161472 2.171236 3.547000 10 C 2.532121 3.108801 3.448591 2.713419 3.675018 11 H 2.161472 3.448591 2.403506 2.537270 4.471936 12 H 2.171236 2.713419 2.537270 3.059042 3.866548 13 C 3.547000 3.675018 4.471936 3.866548 4.098062 14 H 2.876005 3.610127 3.801260 2.628932 3.946886 15 H 4.424397 4.478194 5.410070 4.567693 4.650690 16 H 3.832343 3.747018 4.636216 4.399800 4.307976 6 7 8 9 10 6 H 0.000000 7 H 2.415630 0.000000 8 H 3.042875 1.824855 0.000000 9 C 2.876005 4.424397 3.832342 0.000000 10 C 3.610127 4.478194 3.747018 1.507696 0.000000 11 H 3.801260 5.410070 4.636216 1.086499 2.130728 12 H 2.628932 4.567692 4.399800 1.084765 2.139860 13 C 3.946886 4.650690 4.307976 2.506859 1.315726 14 H 4.326666 4.828607 3.715504 2.195088 1.077396 15 H 4.828607 5.119786 4.707554 3.486743 2.091155 16 H 3.715504 4.707554 4.755700 2.768263 2.092737 11 12 13 14 15 11 H 0.000000 12 H 1.751844 0.000000 13 C 3.220389 2.642242 0.000000 14 H 2.507406 3.072543 2.072744 0.000000 15 H 4.118702 3.712512 1.073368 2.415630 0.000000 16 H 3.550369 2.458758 1.074871 3.042875 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3878098 2.3515976 1.8548781 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 219.6875219205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691402779 A.U. after 10 cycles Convg = 0.2490D-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 2.21D+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= 4.39D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.73D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 1.54D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023589 0.000012281 0.000053989 2 6 0.000121645 0.000419280 -0.000086855 3 1 -0.000013836 0.000029283 0.000008189 4 1 0.000013152 -0.000005028 0.000039431 5 6 0.000155088 -0.000433022 -0.000093831 6 1 -0.000061628 0.000093204 -0.000310858 7 1 0.000020698 -0.000008031 -0.000032850 8 1 0.000084215 -0.000107312 0.000319251 9 6 -0.000023636 0.000012188 -0.000053989 10 6 -0.000123251 0.000418813 0.000086838 11 1 0.000013723 0.000029336 -0.000008190 12 1 -0.000013133 -0.000005080 -0.000039431 13 6 -0.000153427 -0.000433608 0.000093849 14 1 0.000061270 0.000093451 0.000310853 15 1 -0.000020667 -0.000008109 0.000032850 16 1 -0.000083802 -0.000107647 -0.000319245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433608 RMS 0.000165354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 12.55950 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730256 -1.094067 -0.270458 2 6 0 1.525591 0.062754 0.279545 3 1 0 1.207232 -2.027455 0.015829 4 1 0 0.713108 -1.054283 -1.354402 5 6 0 2.022369 1.047605 -0.437729 6 1 0 1.668642 0.055234 1.347372 7 1 0 2.573980 1.851980 0.010377 8 1 0 1.894855 1.093464 -1.504057 9 6 0 -0.726058 -1.096847 0.270501 10 6 0 -1.525820 0.056896 -0.279548 11 1 0 -1.199453 -2.032067 -0.015748 12 1 0 -0.709062 -1.056954 1.354444 13 6 0 -2.026370 1.039864 0.437687 14 1 0 -1.668841 0.048785 -1.347374 15 1 0 -2.581059 1.842101 -0.010451 16 1 0 -1.899032 1.086254 1.504014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507745 0.000000 3 H 1.086590 2.130697 0.000000 4 H 1.084810 2.139552 1.751786 0.000000 5 C 2.506850 1.315752 3.213433 2.640528 0.000000 6 H 2.195184 1.077392 2.514656 3.073053 2.072802 7 H 3.486744 2.091149 4.113155 3.711042 1.073356 8 H 2.768276 2.092835 3.538787 2.455961 1.074904 9 C 1.553543 2.532722 2.160671 2.171018 3.557263 10 C 2.532722 3.102213 3.449832 2.720814 3.687299 11 H 2.160671 3.449832 2.406897 2.530997 4.476895 12 H 2.171018 2.720814 2.530997 3.059481 3.886100 13 C 3.557263 3.687299 4.476895 3.886100 4.142306 14 H 2.867321 3.584893 3.800117 2.624975 3.930666 15 H 4.433227 4.484947 5.415285 4.587678 4.690986 16 H 3.849118 3.778216 4.643141 4.424445 4.375985 6 7 8 9 10 6 H 0.000000 7 H 2.415676 0.000000 8 H 3.042982 1.824847 0.000000 9 C 2.867321 4.433227 3.849118 0.000000 10 C 3.584893 4.484947 3.778216 1.507745 0.000000 11 H 3.800117 5.415285 4.643141 1.086590 2.130697 12 H 2.624975 4.587678 4.424445 1.084810 2.139552 13 C 3.930666 4.690986 4.375985 2.506850 1.315752 14 H 4.289579 4.805886 3.716966 2.195184 1.077392 15 H 4.805886 5.155091 4.777565 3.486744 2.091149 16 H 3.716966 4.777565 4.841706 2.768276 2.092835 11 12 13 14 15 11 H 0.000000 12 H 1.751786 0.000000 13 C 3.213433 2.640528 0.000000 14 H 2.514656 3.073053 2.072802 0.000000 15 H 4.113155 3.711042 1.073356 2.415676 0.000000 16 H 3.538787 2.455961 1.074904 3.042982 1.824847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4327044 2.3258478 1.8445844 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 219.5343511965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691468415 A.U. after 10 cycles Convg = 0.2503D-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= 1.76D+01 2.18D+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= 4.26D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021946 0.000008124 0.000048005 2 6 0.000130711 0.000406327 -0.000091539 3 1 -0.000014606 0.000030216 0.000005905 4 1 0.000012170 -0.000004130 0.000040445 5 6 0.000117526 -0.000418187 -0.000074445 6 1 -0.000051893 0.000084806 -0.000319354 7 1 0.000018066 -0.000008170 -0.000032406 8 1 0.000070908 -0.000098403 0.000328500 9 6 -0.000021977 0.000008038 -0.000048005 10 6 -0.000132267 0.000405826 0.000091523 11 1 0.000014490 0.000030272 -0.000005906 12 1 -0.000012154 -0.000004178 -0.000040445 13 6 -0.000115922 -0.000418631 0.000074462 14 1 0.000051568 0.000085017 0.000319350 15 1 -0.000018035 -0.000008238 0.000032407 16 1 -0.000070530 -0.000098687 -0.000328495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418631 RMS 0.000161575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 12.87359 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731417 -1.091325 -0.266537 2 6 0 1.522307 0.070903 0.278629 3 1 0 1.208779 -2.021748 0.028935 4 1 0 0.720205 -1.059481 -1.350861 5 6 0 2.042932 1.037428 -0.446678 6 1 0 1.642394 0.082932 1.349228 7 1 0 2.591681 1.845839 -0.002364 8 1 0 1.939034 1.063405 -1.516262 9 6 0 -0.727229 -1.094110 0.266580 10 6 0 -1.522568 0.065057 -0.278632 11 1 0 -1.201021 -2.026367 -0.028854 12 1 0 -0.716139 -1.062179 1.350903 13 6 0 -2.046893 1.029608 0.446636 14 1 0 -1.642700 0.076583 -1.349232 15 1 0 -2.598737 1.835892 0.002290 16 1 0 -1.943096 1.056027 1.516220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507809 0.000000 3 H 1.086676 2.130689 0.000000 4 H 1.084850 2.139246 1.751713 0.000000 5 C 2.506813 1.315785 3.206334 2.638973 0.000000 6 H 2.195326 1.077380 2.522078 3.073439 2.072865 7 H 3.486732 2.091151 4.107509 3.709683 1.073345 8 H 2.768215 2.092930 3.526908 2.453477 1.074933 9 C 1.553020 2.533341 2.159888 2.170802 3.567349 10 C 2.533341 3.095455 3.451030 2.728422 3.699531 11 H 2.159888 3.451030 2.410497 2.524615 4.481590 12 H 2.170802 2.728422 2.524615 3.059840 3.905396 13 C 3.567349 3.699531 4.481590 3.905396 4.186256 14 H 2.858788 3.559106 3.799114 2.621824 3.914295 15 H 4.441936 4.491609 5.420265 4.607556 4.731195 16 H 3.865535 3.809346 4.649626 4.448448 4.443166 6 7 8 9 10 6 H 0.000000 7 H 2.415737 0.000000 8 H 3.043084 1.824839 0.000000 9 C 2.858788 4.441936 3.865535 0.000000 10 C 3.559106 4.491609 3.809346 1.507809 0.000000 11 H 3.799114 5.420265 4.649626 1.086676 2.130689 12 H 2.621824 4.607556 4.448448 1.084850 2.139246 13 C 3.914295 4.731195 4.443166 2.506813 1.315785 14 H 4.251302 4.782709 3.718943 2.195326 1.077380 15 H 4.782709 5.190430 4.847071 3.486732 2.091151 16 H 3.718943 4.847071 4.926148 2.768215 2.092930 11 12 13 14 15 11 H 0.000000 12 H 1.751713 0.000000 13 C 3.206333 2.638973 0.000000 14 H 2.522078 3.073439 2.072865 0.000000 15 H 4.107509 3.709683 1.073345 2.415737 0.000000 16 H 3.526908 2.453477 1.074933 3.043084 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4801867 2.3006471 1.8342564 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 219.3862040417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691526864 A.U. after 10 cycles Convg = 0.2467D-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 2.16D+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= 4.13D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019756 0.000004170 0.000040610 2 6 0.000141226 0.000390358 -0.000095670 3 1 -0.000015051 0.000030440 0.000003353 4 1 0.000010855 -0.000003015 0.000040601 5 6 0.000076552 -0.000400293 -0.000052764 6 1 -0.000040995 0.000075154 -0.000325229 7 1 0.000015401 -0.000008151 -0.000031205 8 1 0.000056372 -0.000088158 0.000335335 9 6 -0.000019772 0.000004093 -0.000040610 10 6 -0.000142720 0.000389817 0.000095654 11 1 0.000014934 0.000030498 -0.000003354 12 1 -0.000010843 -0.000003058 -0.000040601 13 6 -0.000075017 -0.000400580 0.000052780 14 1 0.000040706 0.000075323 0.000325225 15 1 -0.000015369 -0.000008209 0.000031205 16 1 -0.000056034 -0.000088387 -0.000335331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400580 RMS 0.000157206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 13.18767 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732525 -1.088469 -0.262723 2 6 0 1.519090 0.079183 0.277305 3 1 0 1.210259 -2.015831 0.041919 4 1 0 0.727099 -1.064662 -1.347334 5 6 0 2.063481 1.027016 -0.455256 6 1 0 1.616370 0.111072 1.349790 7 1 0 2.609493 1.839458 -0.014965 8 1 0 1.983017 1.032778 -1.527181 9 6 0 -0.728348 -1.091258 0.262767 10 6 0 -1.519382 0.073350 -0.277308 11 1 0 -1.202524 -2.020456 -0.041839 12 1 0 -0.723014 -1.067387 1.347376 13 6 0 -2.067402 1.019119 0.455215 14 1 0 -1.616784 0.104822 -1.349795 15 1 0 -2.616523 1.829444 0.014892 16 1 0 -1.986961 1.025231 1.527140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507888 0.000000 3 H 1.086755 2.130696 0.000000 4 H 1.084886 2.138944 1.751625 0.000000 5 C 2.506749 1.315825 3.199076 2.637582 0.000000 6 H 2.195513 1.077360 2.529658 3.073700 2.072934 7 H 3.486710 2.091164 4.101749 3.708439 1.073334 8 H 2.768081 2.093022 3.514719 2.451311 1.074957 9 C 1.552513 2.533993 2.159122 2.170589 3.577283 10 C 2.533993 3.088680 3.452176 2.736184 3.711880 11 H 2.159122 3.452176 2.414241 2.518195 4.486067 12 H 2.170589 2.736184 2.518195 3.060114 3.924355 13 C 3.577283 3.711880 4.486067 3.924355 4.230037 14 H 2.850424 3.532961 3.798185 2.619444 3.898075 15 H 4.450552 4.498396 5.425047 4.627237 4.771517 16 H 3.881616 3.840506 4.655766 4.471731 4.509543 6 7 8 9 10 6 H 0.000000 7 H 2.415816 0.000000 8 H 3.043179 1.824829 0.000000 9 C 2.850424 4.450552 3.881616 0.000000 10 C 3.532961 4.498396 3.840506 1.507888 0.000000 11 H 3.798185 5.425047 4.655766 1.086755 2.130696 12 H 2.619444 4.627237 4.471731 1.084886 2.138944 13 C 3.898075 4.771517 4.509543 2.506749 1.315825 14 H 4.212016 4.759427 3.721711 2.195513 1.077360 15 H 4.759427 5.226111 4.916140 3.486710 2.091164 16 H 3.721711 4.916140 5.008958 2.768081 2.093022 11 12 13 14 15 11 H 0.000000 12 H 1.751625 0.000000 13 C 3.199076 2.637582 0.000000 14 H 2.529658 3.073700 2.072934 0.000000 15 H 4.101749 3.708439 1.073334 2.415816 0.000000 16 H 3.514719 2.451311 1.074957 3.043179 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5305366 2.2758410 1.8238210 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 219.2414756620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691576962 A.U. after 10 cycles Convg = 0.2501D-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 2.13D+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= 4.00D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 0.000017047 0.000000060 0.000031813 2 6 0.000153100 0.000371023 -0.000098940 3 1 -0.000015137 0.000029849 0.000000574 4 1 0.000009219 -0.000001733 0.000039828 5 6 0.000030665 -0.000378632 -0.000028623 6 1 -0.000029020 0.000064313 -0.000328080 7 1 0.000012550 -0.000007860 -0.000029149 8 1 0.000040568 -0.000076601 0.000339416 9 6 -0.000017047 -0.000000007 -0.000031813 10 6 -0.000154521 0.000370437 0.000098925 11 1 0.000015023 0.000029907 -0.000000575 12 1 -0.000009212 -0.000001770 -0.000039828 13 6 -0.000029214 -0.000378745 0.000028639 14 1 0.000028773 0.000064437 0.000328077 15 1 -0.000012520 -0.000007907 0.000029149 16 1 -0.000040274 -0.000076770 -0.000339413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378745 RMS 0.000152275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 13.50175 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001446 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07226 -13.50175 2 -0.07221 -13.18767 3 -0.07215 -12.87359 4 -0.07208 -12.55950 5 -0.07201 -12.24542 6 -0.07193 -11.93134 7 -0.07185 -11.61726 8 -0.07176 -11.30320 9 -0.07166 -10.98916 10 -0.07156 -10.67519 11 -0.07144 -10.36131 12 -0.07131 -10.04751 13 -0.07116 -9.73374 14 -0.07098 -9.41992 15 -0.07076 -9.10601 16 -0.07049 -8.79203 17 -0.07017 -8.47800 18 -0.06979 -8.16392 19 -0.06934 -7.84983 20 -0.06882 -7.53573 21 -0.06821 -7.22162 22 -0.06751 -6.90753 23 -0.06672 -6.59344 24 -0.06581 -6.27936 25 -0.06478 -5.96528 26 -0.06360 -5.65121 27 -0.06227 -5.33714 28 -0.06075 -5.02307 29 -0.05903 -4.70899 30 -0.05708 -4.39493 31 -0.05486 -4.08088 32 -0.05235 -3.76687 33 -0.04950 -3.45293 34 -0.04624 -3.13914 35 -0.04250 -2.82546 36 -0.03816 -2.51178 37 -0.03319 -2.19798 38 -0.02762 -1.88408 39 -0.02161 -1.57013 40 -0.01547 -1.25615 41 -0.00961 -0.94216 42 -0.00463 -0.62815 43 -0.00122 -0.31413 44 0.00000 0.00000 45 -0.00123 0.31412 46 -0.00466 0.62813 47 -0.00965 0.94214 48 -0.01551 1.25614 49 -0.02166 1.57011 50 -0.02766 1.88406 51 -0.03324 2.19795 52 -0.03821 2.51175 53 -0.04254 2.82544 54 -0.04628 3.13911 55 -0.04954 3.45291 56 -0.05239 3.76685 57 -0.05490 4.08086 58 -0.05712 4.39491 59 -0.05907 4.70897 60 -0.06079 5.02304 61 -0.06230 5.33712 62 -0.06363 5.65119 63 -0.06480 5.96526 64 -0.06583 6.27934 65 -0.06674 6.59342 66 -0.06753 6.90750 67 -0.06823 7.22160 68 -0.06883 7.53570 69 -0.06935 7.84981 70 -0.06980 8.16390 71 -0.07018 8.47797 72 -0.07050 8.79201 73 -0.07076 9.10599 74 -0.07098 9.41989 75 -0.07116 9.73371 76 -0.07132 10.04748 77 -0.07145 10.36129 78 -0.07156 10.67517 79 -0.07167 10.98915 80 -0.07176 11.30318 81 -0.07185 11.61725 82 -0.07193 11.93133 83 -0.07201 12.24541 84 -0.07208 12.55949 85 -0.07215 12.87357 86 -0.07221 13.18766 87 -0.07226 13.50173 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732525 -1.088469 -0.262723 2 6 0 1.519090 0.079183 0.277305 3 1 0 1.210259 -2.015831 0.041919 4 1 0 0.727099 -1.064662 -1.347334 5 6 0 2.063481 1.027016 -0.455256 6 1 0 1.616370 0.111072 1.349790 7 1 0 2.609493 1.839458 -0.014965 8 1 0 1.983017 1.032778 -1.527181 9 6 0 -0.728348 -1.091258 0.262767 10 6 0 -1.519382 0.073350 -0.277308 11 1 0 -1.202524 -2.020456 -0.041839 12 1 0 -0.723014 -1.067387 1.347376 13 6 0 -2.067402 1.019119 0.455215 14 1 0 -1.616784 0.104822 -1.349795 15 1 0 -2.616523 1.829444 0.014892 16 1 0 -1.986961 1.025231 1.527140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507888 0.000000 3 H 1.086755 2.130696 0.000000 4 H 1.084886 2.138944 1.751625 0.000000 5 C 2.506749 1.315825 3.199076 2.637582 0.000000 6 H 2.195513 1.077360 2.529658 3.073700 2.072934 7 H 3.486710 2.091164 4.101749 3.708439 1.073334 8 H 2.768081 2.093022 3.514719 2.451311 1.074957 9 C 1.552513 2.533993 2.159122 2.170589 3.577283 10 C 2.533993 3.088680 3.452176 2.736184 3.711880 11 H 2.159122 3.452176 2.414241 2.518195 4.486067 12 H 2.170589 2.736184 2.518195 3.060114 3.924355 13 C 3.577283 3.711880 4.486067 3.924355 4.230037 14 H 2.850424 3.532961 3.798185 2.619444 3.898075 15 H 4.450552 4.498396 5.425047 4.627237 4.771517 16 H 3.881616 3.840506 4.655766 4.471731 4.509543 6 7 8 9 10 6 H 0.000000 7 H 2.415816 0.000000 8 H 3.043179 1.824829 0.000000 9 C 2.850424 4.450552 3.881616 0.000000 10 C 3.532961 4.498396 3.840506 1.507888 0.000000 11 H 3.798185 5.425047 4.655766 1.086755 2.130696 12 H 2.619444 4.627237 4.471731 1.084886 2.138944 13 C 3.898075 4.771517 4.509543 2.506749 1.315825 14 H 4.212016 4.759427 3.721711 2.195513 1.077360 15 H 4.759427 5.226111 4.916140 3.486710 2.091164 16 H 3.721711 4.916140 5.008958 2.768081 2.093022 11 12 13 14 15 11 H 0.000000 12 H 1.751625 0.000000 13 C 3.199076 2.637582 0.000000 14 H 2.529658 3.073700 2.072934 0.000000 15 H 4.101749 3.708439 1.073334 2.415816 0.000000 16 H 3.514719 2.451311 1.074957 3.043179 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5305366 2.2758410 1.8238210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16955 -11.16932 -11.16858 -11.16837 -11.15420 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97662 -0.86529 Alpha occ. eigenvalues -- -0.75724 -0.75501 -0.64813 -0.63605 -0.60051 Alpha occ. eigenvalues -- -0.59504 -0.55597 -0.51978 -0.50203 -0.47244 Alpha occ. eigenvalues -- -0.46664 -0.36019 -0.35702 Alpha virt. eigenvalues -- 0.19221 0.19379 0.28429 0.28990 0.30610 Alpha virt. eigenvalues -- 0.32737 0.33149 0.35852 0.36345 0.37605 Alpha virt. eigenvalues -- 0.38448 0.38616 0.43684 0.50323 0.52773 Alpha virt. eigenvalues -- 0.59481 0.61903 0.84932 0.89761 0.93257 Alpha virt. eigenvalues -- 0.94323 0.95043 1.01879 1.02726 1.05438 Alpha virt. eigenvalues -- 1.08894 1.09175 1.11821 1.12264 1.14753 Alpha virt. eigenvalues -- 1.19776 1.22823 1.28145 1.30643 1.34601 Alpha virt. eigenvalues -- 1.34963 1.37095 1.40115 1.40354 1.44199 Alpha virt. eigenvalues -- 1.46271 1.48950 1.62493 1.62998 1.66655 Alpha virt. eigenvalues -- 1.71641 1.77856 1.97616 2.18209 2.27686 Alpha virt. eigenvalues -- 2.48295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459653 0.268866 0.387635 0.391173 -0.078625 -0.041345 2 C 0.268866 5.267918 -0.048450 -0.049943 0.548301 0.398275 3 H 0.387635 -0.048450 0.504495 -0.023301 0.000919 -0.000445 4 H 0.391173 -0.049943 -0.023301 0.500296 0.001885 0.002263 5 C -0.078625 0.548301 0.000919 0.001885 5.185845 -0.040430 6 H -0.041345 0.398275 -0.000445 0.002263 -0.040430 0.462435 7 H 0.002620 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054756 0.000067 0.002349 0.399825 0.002328 9 C 0.246624 -0.091721 -0.044724 -0.041276 0.000742 -0.000209 10 C -0.091721 0.001065 0.003914 -0.001504 0.000820 0.000144 11 H -0.044724 0.003914 -0.001541 -0.000985 -0.000048 -0.000032 12 H -0.041276 -0.001504 -0.000985 0.002894 0.000118 0.001931 13 C 0.000742 0.000820 -0.000048 0.000118 -0.000010 0.000025 14 H -0.000209 0.000144 -0.000032 0.001931 0.000025 0.000013 15 H -0.000071 0.000008 0.000001 0.000000 0.000009 0.000000 16 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000033 7 8 9 10 11 12 1 C 0.002620 -0.002003 0.246624 -0.091721 -0.044724 -0.041276 2 C -0.051179 -0.054756 -0.091721 0.001065 0.003914 -0.001504 3 H -0.000063 0.000067 -0.044724 0.003914 -0.001541 -0.000985 4 H 0.000054 0.002349 -0.041276 -0.001504 -0.000985 0.002894 5 C 0.396277 0.399825 0.000742 0.000820 -0.000048 0.000118 6 H -0.002170 0.002328 -0.000209 0.000144 -0.000032 0.001931 7 H 0.467705 -0.021811 -0.000071 0.000008 0.000001 0.000000 8 H -0.021811 0.471508 -0.000006 0.000060 0.000000 0.000006 9 C -0.000071 -0.000006 5.459653 0.268866 0.387635 0.391173 10 C 0.000008 0.000060 0.268866 5.267918 -0.048450 -0.049943 11 H 0.000001 0.000000 0.387635 -0.048450 0.504495 -0.023301 12 H 0.000000 0.000006 0.391173 -0.049943 -0.023301 0.500296 13 C 0.000009 0.000002 -0.078625 0.548301 0.000919 0.001885 14 H 0.000000 0.000033 -0.041345 0.398275 -0.000445 0.002263 15 H 0.000000 0.000000 0.002620 -0.051179 -0.000063 0.000054 16 H 0.000000 0.000000 -0.002003 -0.054756 0.000067 0.002349 13 14 15 16 1 C 0.000742 -0.000209 -0.000071 -0.000006 2 C 0.000820 0.000144 0.000008 0.000060 3 H -0.000048 -0.000032 0.000001 0.000000 4 H 0.000118 0.001931 0.000000 0.000006 5 C -0.000010 0.000025 0.000009 0.000002 6 H 0.000025 0.000013 0.000000 0.000033 7 H 0.000009 0.000000 0.000000 0.000000 8 H 0.000002 0.000033 0.000000 0.000000 9 C -0.078625 -0.041345 0.002620 -0.002003 10 C 0.548301 0.398275 -0.051179 -0.054756 11 H 0.000919 -0.000445 -0.000063 0.000067 12 H 0.001885 0.002263 0.000054 0.002349 13 C 5.185845 -0.040430 0.396277 0.399825 14 H -0.040430 0.462435 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467705 -0.021811 16 H 0.399825 0.002328 -0.021811 0.471508 Mulliken atomic charges: 1 1 C -0.457331 2 C -0.191816 3 H 0.222559 4 H 0.214040 5 C -0.415654 6 H 0.217184 7 H 0.208620 8 H 0.202399 9 C -0.457331 10 C -0.191816 11 H 0.222559 12 H 0.214040 13 C -0.415654 14 H 0.217184 15 H 0.208620 16 H 0.202399 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020733 2 C 0.025368 5 C -0.004635 9 C -0.020733 10 C 0.025368 13 C -0.004635 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098476 2 C 0.010886 3 H -0.041553 4 H -0.019425 5 C -0.129314 6 H 0.012430 7 H 0.033178 8 H 0.035320 9 C 0.098476 10 C 0.010886 11 H -0.041553 12 H -0.019425 13 C -0.129314 14 H 0.012430 15 H 0.033178 16 H 0.035320 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037499 2 C 0.023316 3 H 0.000000 4 H 0.000000 5 C -0.060815 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.037499 10 C 0.023316 11 H 0.000000 12 H 0.000000 13 C -0.060815 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.5647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.3628 Z= 0.0000 Tot= 0.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9484 YY= -38.1917 ZZ= -36.3224 XY= -0.0072 XZ= 0.5962 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1276 YY= 0.6291 ZZ= 2.4985 XY= -0.0072 XZ= 0.5962 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0441 YYY= -0.6006 ZZZ= -0.0001 XYY= 0.0305 XXY= 7.6727 XXZ= 0.0034 XZZ= -0.0022 YZZ= 1.1687 YYZ= -0.0035 XYZ= -0.9393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.8546 YYYY= -258.8884 ZZZZ= -99.8474 XXXY= -0.5447 XXXZ= 38.1255 YYYX= -0.2605 YYYZ= 0.0677 ZZZX= 28.7234 ZZZY= 0.0568 XXYY= -131.7333 XXZZ= -117.7255 YYZZ= -63.0423 XXYZ= 0.0292 YYXZ= 11.5283 ZZXY= -0.1047 N-N= 2.192414756620D+02 E-N=-9.767444167092D+02 KE= 2.312753510000D+02 Exact polarizability: 49.810 -0.024 62.072 -6.334 -0.012 55.818 Approx polarizability: 36.592 -0.031 52.580 -4.438 -0.009 52.007 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017047 0.000000060 0.000031813 2 6 0.000153100 0.000371023 -0.000098940 3 1 -0.000015137 0.000029849 0.000000574 4 1 0.000009219 -0.000001733 0.000039828 5 6 0.000030665 -0.000378632 -0.000028623 6 1 -0.000029020 0.000064313 -0.000328080 7 1 0.000012550 -0.000007860 -0.000029149 8 1 0.000040568 -0.000076601 0.000339416 9 6 -0.000017047 -0.000000007 -0.000031813 10 6 -0.000154521 0.000370437 0.000098925 11 1 0.000015023 0.000029907 -0.000000575 12 1 -0.000009212 -0.000001770 -0.000039828 13 6 -0.000029214 -0.000378745 0.000028639 14 1 0.000028773 0.000064437 0.000328077 15 1 -0.000012520 -0.000007907 0.000029149 16 1 -0.000040274 -0.000076770 -0.000339413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378745 RMS 0.000152275 This type of calculation cannot be archived. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 21 minutes 38.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:45:08 2012.