Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/21941/Gau-19815.inp -scrdir=/home/scan-user-1/run/21941/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 19816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3268119.cx1/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ---------- Chair_IRC2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97719 1.20609 0.25678 H 0.82296 1.27798 1.31747 H 1.30061 2.1257 -0.19877 C 1.41266 -0.00001 -0.27769 H 1.80428 -0.00002 -1.27974 C 0.97717 -1.20605 0.25682 H 0.82285 -1.27787 1.31751 H 1.30058 -2.12571 -0.19864 C -0.97715 -1.20606 -0.25682 H -0.82282 -1.27788 -1.31751 H -1.30054 -2.12573 0.19864 C -1.41266 -0.00004 0.27769 H -1.80428 -0.00006 1.27974 C -0.97721 1.20607 -0.25678 H -0.82298 1.27796 -1.31747 H -1.30065 2.12568 0.19877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977187 1.206087 0.256777 2 1 0 0.822961 1.277979 1.317474 3 1 0 1.300611 2.125701 -0.198771 4 6 0 1.412659 -0.000014 -0.277693 5 1 0 1.804276 -0.000024 -1.279741 6 6 0 0.977171 -1.206048 0.256822 7 1 0 0.822846 -1.277869 1.317506 8 1 0 1.300580 -2.125711 -0.198642 9 6 0 -0.977148 -1.206064 -0.256822 10 1 0 -0.822820 -1.277878 -1.317506 11 1 0 -1.300541 -2.125734 0.198638 12 6 0 -1.412661 -0.000038 0.277694 13 1 0 -1.804279 -0.000057 1.279741 14 6 0 -0.977209 1.206069 -0.256777 15 1 0 -0.822980 1.277961 -1.317473 16 1 0 -1.300649 2.125680 0.198768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.076020 1.801605 0.000000 4 C 1.389234 2.127338 2.130128 0.000000 5 H 2.121242 3.056435 2.437393 1.075855 0.000000 6 C 2.412135 2.705394 3.378274 1.389199 2.121231 7 H 2.705366 2.555848 3.756548 2.127312 3.056434 8 H 3.378293 3.756571 4.251412 2.130117 2.437422 9 C 3.146694 3.448082 4.036362 2.676970 3.199565 10 H 3.447966 4.022949 4.164718 2.776961 2.921638 11 H 4.036391 4.164890 4.999862 3.479515 4.042788 12 C 2.677041 2.777134 3.479603 2.879390 3.574113 13 H 3.199655 2.921846 4.042918 3.574114 4.424095 14 C 2.020742 2.392497 2.457143 2.677039 3.199652 15 H 2.392494 3.106777 2.545544 2.777128 2.921839 16 H 2.457143 2.545548 2.631462 3.479601 4.042915 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801602 0.000000 9 C 2.020692 2.392414 2.457068 0.000000 10 H 2.392412 3.106687 2.545487 1.074256 0.000000 11 H 2.457067 2.545488 2.631285 1.076020 1.801602 12 C 2.676974 2.776968 3.479519 1.389200 2.127311 13 H 3.199569 2.921646 4.042792 2.121232 3.056433 14 C 3.146696 3.447972 4.036392 2.412133 2.705361 15 H 3.448079 4.022950 4.164885 2.705389 2.555839 16 H 4.036365 4.164727 4.999865 3.378273 3.756543 11 12 13 14 15 11 H 0.000000 12 C 2.130118 0.000000 13 H 2.437424 1.075855 0.000000 14 C 3.378292 1.389235 2.121243 0.000000 15 H 3.756567 2.127337 3.056436 1.074259 0.000000 16 H 4.251413 2.130130 2.437397 1.076020 1.801605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911863 4.0329216 2.4715611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569374186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322390 A.U. after 11 cycles Convg = 0.3110D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 6.25D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.85D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.22D-12 3.92D-07. Inverted reduced A of dimension 228 with in-core refinement. 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373064 0.397084 0.387643 0.438440 -0.042371 -0.112912 2 H 0.397084 0.474367 -0.024066 -0.049728 0.002273 0.000555 3 H 0.387643 -0.024066 0.471785 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049728 -0.044494 5.303674 0.407697 0.438441 5 H -0.042371 0.002273 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112912 0.000555 0.003388 0.438441 -0.042372 5.373122 7 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397088 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C -0.018474 0.000461 0.000187 -0.055769 0.000216 0.093324 10 H 0.000461 -0.000005 -0.000011 -0.006382 0.000398 -0.020988 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010561 12 C -0.055757 -0.006379 0.001082 -0.052594 0.000010 -0.055769 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093355 -0.020982 -0.010559 -0.055757 0.000217 -0.018473 15 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 16 H -0.010559 -0.000563 -0.000292 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003388 -0.018474 0.000461 0.000187 -0.055757 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006379 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049729 -0.044493 -0.055769 -0.006382 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397088 0.387645 0.093324 -0.020988 -0.010561 -0.055769 7 H 0.474363 -0.024064 -0.020988 0.000958 -0.000563 -0.006381 8 H -0.024064 0.471777 -0.010561 -0.000563 -0.000292 0.001082 9 C -0.020988 -0.010561 5.373123 0.397088 0.387645 0.438442 10 H 0.000958 -0.000563 0.397088 0.474363 -0.024064 -0.049729 11 H -0.000563 -0.000292 0.387645 -0.024064 0.471777 -0.044493 12 C -0.006381 0.001082 0.438442 -0.049729 -0.044493 5.303673 13 H 0.000398 -0.000016 -0.042372 0.002274 -0.002378 0.407697 14 C 0.000461 0.000187 -0.112912 0.000555 0.003388 0.438440 15 H -0.000005 -0.000011 0.000555 0.001855 -0.000042 -0.049728 16 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044494 13 14 15 16 1 C 0.000217 0.093355 -0.020983 -0.010559 2 H 0.000397 -0.020982 0.000958 -0.000563 3 H -0.000016 -0.010559 -0.000563 -0.000292 4 C 0.000010 -0.055757 -0.006379 0.001082 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000216 -0.018473 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042372 -0.112912 0.000555 0.003388 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003388 -0.000042 -0.000062 12 C 0.407697 0.438440 -0.049728 -0.044494 13 H 0.468710 -0.042371 0.002273 -0.002378 14 C -0.042371 5.373064 0.397084 0.387643 15 H 0.002273 0.397084 0.474367 -0.024066 16 H -0.002378 0.387643 -0.024066 0.471785 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.223824 3 H 0.218396 4 C -0.225100 5 H 0.207336 6 C -0.433352 7 H 0.223832 8 H 0.218403 9 C -0.433352 10 H 0.223832 11 H 0.218403 12 C -0.225101 13 H 0.207336 14 C -0.433338 15 H 0.223825 16 H 0.218396 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017764 6 C 0.008882 9 C 0.008883 12 C -0.017765 14 C 0.008883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980195 2 H 0.401487 3 H 0.531799 4 C -0.373647 5 H 0.467450 6 C -0.980162 7 H 0.401463 8 H 0.531805 9 C -0.980162 10 H 0.401462 11 H 0.531805 12 C -0.373648 13 H 0.467450 14 C -0.980194 15 H 0.401486 16 H 0.531800 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046908 2 H 0.000000 3 H 0.000000 4 C 0.093803 5 H 0.000000 6 C -0.046894 7 H 0.000000 8 H 0.000000 9 C -0.046895 10 H 0.000000 11 H 0.000000 12 C 0.093802 13 H 0.000000 14 C -0.046908 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0001 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0001 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7225 YYYY= -308.1912 ZZZZ= -86.4995 XXXY= -0.0006 XXXZ= -13.2388 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0288 ZZXY= 0.0000 N-N= 2.317569374186D+02 E-N=-1.001854654798D+03 KE= 2.312267012610D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.000 69.192 -7.395 0.000 45.881 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018210 0.000066218 -0.000029604 2 1 0.000003946 0.000000063 -0.000018465 3 1 0.000006171 -0.000011158 0.000031258 4 6 -0.000054090 0.000022973 -0.000003001 5 1 0.000003986 -0.000001581 0.000007728 6 6 -0.000015871 -0.000088390 -0.000017996 7 1 0.000008728 -0.000000496 -0.000016121 8 1 0.000007674 0.000012533 0.000030765 9 6 0.000015546 -0.000088678 0.000018121 10 1 -0.000008829 -0.000000691 0.000016007 11 1 -0.000007730 0.000012511 -0.000030786 12 6 0.000054961 0.000023060 0.000002770 13 1 -0.000004114 -0.000001510 -0.000007686 14 6 0.000018301 0.000066285 0.000029758 15 1 -0.000004237 0.000000158 0.000018523 16 1 -0.000006231 -0.000011294 -0.000031271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088678 RMS 0.000029300 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 0.3144 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 0.954408 1.209571 0.253555 2 1 0 0.833491 1.280381 1.320275 3 1 0 1.300705 2.124592 -0.196603 4 6 0 1.412659 -0.006954 -0.277693 5 1 0 1.804278 -0.002907 -1.279740 6 6 0 0.999950 -1.202565 0.260045 7 1 0 0.812316 -1.275468 1.314703 8 1 0 1.300485 -2.126821 -0.200811 9 6 0 -0.999927 -1.202581 -0.260045 10 1 0 -0.812290 -1.275477 -1.314703 11 1 0 -1.300445 -2.126844 0.200807 12 6 0 -1.412661 -0.006979 0.277694 13 1 0 -1.804281 -0.002939 1.279741 14 6 0 -0.954430 1.209554 -0.253555 15 1 0 -0.833510 1.280363 -1.320275 16 1 0 -1.300742 2.124570 0.196600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 H 1.076952 1.797748 0.000000 4 C 1.404333 2.132174 2.136023 0.000000 5 H 2.131520 3.057668 2.439881 1.075863 0.000000 6 C 2.412575 2.704962 3.371788 1.374401 2.111176 7 H 2.705854 2.555943 3.752729 2.122561 3.055248 8 H 3.384927 3.760427 4.251414 2.124225 2.434935 9 C 3.146695 3.467554 4.045616 2.692658 3.215985 10 H 3.428719 4.022948 4.156363 2.763139 2.909826 11 H 4.027258 4.173257 4.999862 3.476180 4.042578 12 C 2.661502 2.790962 3.482944 2.879390 3.574117 13 H 3.183332 2.933666 4.043132 3.574118 4.424098 14 C 1.975050 2.382985 2.434373 2.661500 3.183330 15 H 2.382982 3.122722 2.555432 2.790956 2.933659 16 H 2.434372 2.555436 2.630995 3.482943 4.043129 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.075620 1.805517 0.000000 9 C 2.066398 2.401951 2.479843 0.000000 10 H 2.401949 3.090813 2.535618 1.073697 0.000000 11 H 2.479842 2.535619 2.631755 1.075620 1.805518 12 C 2.692662 2.763146 3.476184 1.374401 2.122560 13 H 3.215990 2.909834 4.042583 2.111177 3.055247 14 C 3.146697 3.428725 4.027259 2.412573 2.705848 15 H 3.467552 4.022950 4.173252 2.704957 2.555934 16 H 4.045619 4.156372 4.999864 3.371787 3.752724 11 12 13 14 15 11 H 0.000000 12 C 2.124225 0.000000 13 H 2.434937 1.075863 0.000000 14 C 3.384926 1.404333 2.131521 0.000000 15 H 3.760422 2.132174 3.057669 1.075884 0.000000 16 H 4.251416 2.136025 2.439885 1.076952 1.797748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910885 4.0320889 2.4712312 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7556993830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620547107 A.U. after 10 cycles Convg = 0.7772D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.58D-07 6.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.07D-10 7.20D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.93D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012697401 0.002403285 -0.001574550 2 1 0.000403007 0.000067522 -0.000271163 3 1 0.000001791 -0.000204333 0.000197005 4 6 0.000006333 -0.003529692 -0.000355237 5 1 0.000053952 -0.000135049 0.000022596 6 6 0.012530891 0.001136036 0.002176164 7 1 -0.000483066 0.000159607 -0.000513163 8 1 0.000066801 0.000102748 0.000020192 9 6 -0.012531223 0.001135550 -0.002176019 10 1 0.000482957 0.000159424 0.000513037 11 1 -0.000066851 0.000102735 -0.000020213 12 6 -0.000005413 -0.003529595 0.000355006 13 1 -0.000054075 -0.000134978 -0.000022563 14 6 0.012697432 0.002403602 0.001574721 15 1 -0.000403291 0.000067606 0.000271205 16 1 -0.000001845 -0.000204468 -0.000197019 ------------------------------------------------------------------- Cartesian Forces: Max 0.012697432 RMS 0.003796918 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # 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 0.931431 1.213501 0.250161 2 1 0 0.841402 1.282364 1.321219 3 1 0 1.301325 2.123297 -0.193804 4 6 0 1.412546 -0.013455 -0.278138 5 1 0 1.805961 -0.005571 -1.279417 6 6 0 1.022700 -1.199971 0.263391 7 1 0 0.801017 -1.272816 1.310530 8 1 0 1.303143 -2.127771 -0.201700 9 6 0 -1.022678 -1.199988 -0.263391 10 1 0 -0.800993 -1.272827 -1.310530 11 1 0 -1.303104 -2.127794 0.201698 12 6 0 -1.412546 -0.013480 0.278138 13 1 0 -1.805964 -0.005603 1.279417 14 6 0 -0.931452 1.213485 -0.250161 15 1 0 -0.841424 1.282348 -1.321219 16 1 0 -1.301363 2.123275 0.193803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 H 1.077801 1.792761 0.000000 4 C 1.419857 2.136187 2.141307 0.000000 5 H 2.142557 3.058179 2.442395 1.075824 0.000000 6 C 2.415234 2.704414 3.366121 1.361269 2.102462 7 H 2.706134 2.555521 3.747921 2.117504 3.053465 8 H 3.392116 3.763179 4.251076 2.118524 2.432701 9 C 3.147571 3.485377 4.055867 2.708946 3.234214 10 H 3.408647 4.019026 4.147346 2.748018 2.898812 11 H 4.019919 4.181078 5.001125 3.474971 4.045222 12 C 2.645845 2.801342 3.486208 2.879338 3.575588 13 H 3.168424 2.944343 4.044483 3.575590 4.426469 14 C 1.928900 2.370020 2.411687 2.645844 3.168422 15 H 2.370019 3.132792 2.563130 2.801340 2.944339 16 H 2.411687 2.563131 2.631393 3.486208 4.044481 6 7 8 9 10 6 C 0.000000 7 H 1.072824 0.000000 8 H 1.075068 1.808292 0.000000 9 C 2.112124 2.410061 2.504801 0.000000 10 H 2.410060 3.071871 2.527414 1.072824 0.000000 11 H 2.504801 2.527414 2.637281 1.075068 1.808292 12 C 2.708949 2.748022 3.474973 1.361269 2.117503 13 H 3.234217 2.898818 4.045225 2.102462 3.053465 14 C 3.147573 3.408650 4.019920 2.415232 2.706131 15 H 3.485377 4.019027 4.181077 2.704412 2.555517 16 H 4.055869 4.147350 5.001127 3.366121 3.747919 11 12 13 14 15 11 H 0.000000 12 C 2.118525 0.000000 13 H 2.432702 1.075824 0.000000 14 C 3.392116 1.419857 2.142558 0.000000 15 H 3.763176 2.136187 3.058179 1.077039 0.000000 16 H 4.251077 2.141307 2.442397 1.077801 1.792761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884529 4.0300682 2.4694016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7396725234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623968273 A.U. after 10 cycles Convg = 0.7919D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.19D-03 1.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.12D-05 9.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.80D-10 7.21D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.15D-12 4.00D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022905073 0.003830010 -0.003349836 2 1 0.000529193 0.000135003 -0.000224031 3 1 -0.000087923 -0.000254858 0.000249932 4 6 -0.000009172 -0.005629413 -0.000693226 5 1 0.000163775 -0.000212882 0.000035996 6 6 0.022672121 0.001863200 0.003936492 7 1 -0.000829333 0.000252909 -0.000673818 8 1 0.000354571 0.000016114 0.000003265 9 6 -0.022672326 0.001862607 -0.003936459 10 1 0.000829296 0.000252869 0.000673790 11 1 -0.000354594 0.000016117 -0.000003232 12 6 0.000009522 -0.005629442 0.000693137 13 1 -0.000163735 -0.000212886 -0.000036005 14 6 0.022904975 0.003830499 0.003349811 15 1 -0.000529228 0.000135027 0.000224069 16 1 0.000087931 -0.000254874 -0.000249885 ------------------------------------------------------------------- Cartesian Forces: Max 0.022905073 RMS 0.006823941 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62866 # 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 0.908331 1.217182 0.246505 2 1 0 0.846674 1.284039 1.320926 3 1 0 1.300183 2.121760 -0.191473 4 6 0 1.412467 -0.019035 -0.278823 5 1 0 1.808447 -0.007725 -1.279005 6 6 0 1.045634 -1.198048 0.267078 7 1 0 0.790756 -1.270235 1.305941 8 1 0 1.309007 -2.128608 -0.201597 9 6 0 -1.045612 -1.198066 -0.267078 10 1 0 -0.790732 -1.270246 -1.305941 11 1 0 -1.308968 -2.128632 0.201595 12 6 0 -1.412467 -0.019060 0.278824 13 1 0 -1.808449 -0.007758 1.279005 14 6 0 -0.908353 1.217166 -0.246505 15 1 0 -0.846697 1.284023 -1.320926 16 1 0 -1.300220 2.121737 0.191472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078263 0.000000 3 H 1.078719 1.787400 0.000000 4 C 1.434697 2.139467 2.145517 0.000000 5 H 2.153552 3.058317 2.444538 1.075775 0.000000 6 C 2.419217 2.703874 3.360980 1.350054 2.095024 7 H 2.706192 2.554930 3.742646 2.112700 3.051487 8 H 3.399360 3.765367 4.250390 2.113520 2.430719 9 C 3.148822 3.501906 4.065674 2.726243 3.253699 10 H 3.388835 4.013216 4.137592 2.733969 2.889709 11 H 4.014088 4.188797 5.002799 3.476695 4.050765 12 C 2.629723 2.808517 3.487515 2.879448 3.577883 13 H 3.153954 2.952994 4.044841 3.577884 4.430051 14 C 1.882392 2.354025 2.387247 2.629723 3.153953 15 H 2.354024 3.137975 2.566429 2.808515 2.952991 16 H 2.387247 2.566430 2.628449 3.487515 4.044840 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074693 1.810541 0.000000 9 C 2.158386 2.419059 2.532672 0.000000 10 H 2.419058 3.053364 2.522948 1.072105 0.000000 11 H 2.532672 2.522948 2.648841 1.074693 1.810541 12 C 2.726245 2.733972 3.476696 1.350054 2.112700 13 H 3.253702 2.889713 4.050768 2.095024 3.051487 14 C 3.148824 3.388838 4.014089 2.419216 2.706189 15 H 3.501906 4.013218 4.188795 2.703872 2.554926 16 H 4.065676 4.137596 5.002800 3.360980 3.742643 11 12 13 14 15 11 H 0.000000 12 C 2.113520 0.000000 13 H 2.430720 1.075775 0.000000 14 C 3.399360 1.434697 2.153553 0.000000 15 H 3.765365 2.139467 3.058317 1.078263 0.000000 16 H 4.250390 2.145517 2.444539 1.078718 1.787400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850646 4.0260910 2.4665286 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7174054357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628961033 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.04D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.03D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.50D-10 6.95D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.04D-12 4.20D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029380300 0.004499218 -0.004764244 2 1 0.000354748 0.000151370 -0.000301018 3 1 -0.000287785 -0.000272328 0.000261543 4 6 -0.000110543 -0.006007154 -0.001167702 5 1 0.000314913 -0.000202390 0.000059920 6 6 0.029228025 0.001573970 0.005329535 7 1 -0.000919698 0.000289822 -0.000777312 8 1 0.000881586 -0.000032444 0.000123898 9 6 -0.029228190 0.001573289 -0.005329526 10 1 0.000919665 0.000289795 0.000777306 11 1 -0.000881594 -0.000032448 -0.000123871 12 6 0.000110827 -0.006007170 0.001167624 13 1 -0.000314876 -0.000202397 -0.000059923 14 6 0.029380203 0.004499799 0.004764266 15 1 -0.000354771 0.000151395 0.000301008 16 1 0.000287790 -0.000272326 -0.000261503 ------------------------------------------------------------------- Cartesian Forces: Max 0.029380300 RMS 0.008736187 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94294 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885249 1.220510 0.242530 2 1 0 0.848703 1.285369 1.319385 3 1 0 1.296922 2.120206 -0.189581 4 6 0 1.412306 -0.023508 -0.279764 5 1 0 1.811907 -0.009111 -1.278413 6 6 0 1.068756 -1.196892 0.271122 7 1 0 0.782295 -1.267951 1.301207 8 1 0 1.319409 -2.129420 -0.200003 9 6 0 -1.068734 -1.196910 -0.271122 10 1 0 -0.782271 -1.267962 -1.301207 11 1 0 -1.319370 -2.129443 0.200001 12 6 0 -1.412306 -0.023533 0.279764 13 1 0 -1.811908 -0.009144 1.278413 14 6 0 -0.885271 1.220494 -0.242530 15 1 0 -0.848725 1.285353 -1.319384 16 1 0 -1.296960 2.120184 0.189581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079425 0.000000 3 H 1.079652 1.781806 0.000000 4 C 1.448503 2.141981 2.148711 0.000000 5 H 2.164239 3.058103 2.446376 1.075727 0.000000 6 C 2.424526 2.703497 3.356702 1.341019 2.089056 7 H 2.706258 2.554248 3.737232 2.108321 3.049461 8 H 3.406811 3.767079 4.249698 2.109468 2.429245 9 C 3.150525 3.516815 4.075076 2.744541 3.274690 10 H 3.369902 4.005880 4.127765 2.721797 2.883571 11 H 4.010529 4.196963 5.005625 3.482411 4.060346 12 C 2.613004 2.811796 3.486520 2.879497 3.581016 13 H 3.140025 2.959103 4.044004 3.581016 4.435019 14 C 1.835763 2.334620 2.360986 2.613004 3.140024 15 H 2.334620 3.137573 2.564613 2.811795 2.959101 16 H 2.360986 2.564614 2.621448 3.486520 4.044002 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074427 1.812250 0.000000 9 C 2.205197 2.429727 2.564734 0.000000 10 H 2.429727 3.036515 2.524246 1.071533 0.000000 11 H 2.564733 2.524247 2.668924 1.074427 1.812250 12 C 2.744543 2.721800 3.482413 1.341019 2.108321 13 H 3.274692 2.883575 4.060348 2.089056 3.049461 14 C 3.150527 3.369905 4.010529 2.424525 2.706256 15 H 3.516815 4.005882 4.196963 2.703496 2.554245 16 H 4.075077 4.127768 5.005626 3.356702 3.737230 11 12 13 14 15 11 H 0.000000 12 C 2.109468 0.000000 13 H 2.429246 1.075727 0.000000 14 C 3.406810 1.448503 2.164240 0.000000 15 H 3.767077 2.141981 3.058103 1.079425 0.000000 16 H 4.249699 2.148711 2.446378 1.079652 1.781806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808307 4.0199571 2.4625235 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6845738490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634827546 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.89D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.93D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.47D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.26D-10 6.49D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.90D-12 4.33D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032038328 0.004348778 -0.005682546 2 1 0.000002038 0.000126571 -0.000400183 3 1 -0.000572215 -0.000262040 0.000218949 4 6 -0.000284583 -0.005136940 -0.001592920 5 1 0.000462503 -0.000111781 0.000088125 6 6 0.032423380 0.000846449 0.006264369 7 1 -0.000771907 0.000256312 -0.000796168 8 1 0.001563263 -0.000067291 0.000308499 9 6 -0.032423507 0.000845750 -0.006264361 10 1 0.000771879 0.000256289 0.000796163 11 1 -0.001563268 -0.000067313 -0.000308475 12 6 0.000284806 -0.005136959 0.001592856 13 1 -0.000462469 -0.000111791 -0.000088130 14 6 0.032038247 0.004349382 0.005682568 15 1 -0.000002053 0.000126598 0.000400161 16 1 0.000572215 -0.000262013 -0.000218907 ------------------------------------------------------------------- Cartesian Forces: Max 0.032423507 RMS 0.009579917 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25719 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862517 1.223350 0.238301 2 1 0 0.847425 1.286291 1.316816 3 1 0 1.291310 2.118765 -0.188215 4 6 0 1.412022 -0.026855 -0.280926 5 1 0 1.816344 -0.009478 -1.277590 6 6 0 1.092126 -1.196392 0.275503 7 1 0 0.776221 -1.266243 1.296571 8 1 0 1.335286 -2.130159 -0.196725 9 6 0 -1.092104 -1.196410 -0.275503 10 1 0 -0.776197 -1.266255 -1.296571 11 1 0 -1.335248 -2.130182 0.196723 12 6 0 -1.412022 -0.026880 0.280926 13 1 0 -1.816346 -0.009511 1.277589 14 6 0 -0.862539 1.223334 -0.238301 15 1 0 -0.847447 1.286275 -1.316816 16 1 0 -1.291348 2.118742 0.188215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080455 0.000000 3 H 1.080532 1.776279 0.000000 4 C 1.461015 2.143806 2.151012 0.000000 5 H 2.174299 3.057575 2.447819 1.075694 0.000000 6 C 2.430895 2.703318 3.353352 1.334077 2.084551 7 H 2.706558 2.553607 3.732049 2.104477 3.047559 8 H 3.414495 3.768414 4.249160 2.106387 2.428368 9 C 3.152740 3.530022 4.083952 2.763790 3.297280 10 H 3.352513 3.997678 4.118422 2.712186 2.881166 11 H 4.009747 4.206062 5.010044 3.492796 4.074741 12 C 2.595846 2.811154 3.483087 2.879393 3.584916 13 H 3.126718 2.962484 4.041741 3.584917 4.441326 14 C 1.789683 2.312212 2.333103 2.595846 3.126717 15 H 2.312212 3.131870 2.557550 2.811153 2.962482 16 H 2.333103 2.557551 2.609947 3.483087 4.041740 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074266 1.813515 0.000000 9 C 2.252657 2.442730 2.601983 0.000000 10 H 2.442729 3.022315 2.532658 1.071100 0.000000 11 H 2.601982 2.532658 2.699362 1.074266 1.813515 12 C 2.763791 2.712188 3.492798 1.334077 2.104477 13 H 3.297282 2.881170 4.074743 2.084551 3.047559 14 C 3.152742 3.352516 4.009748 2.430894 2.706556 15 H 3.530022 3.997680 4.206061 2.703316 2.553605 16 H 4.083954 4.118425 5.010045 3.353352 3.732047 11 12 13 14 15 11 H 0.000000 12 C 2.106387 0.000000 13 H 2.428369 1.075694 0.000000 14 C 3.414495 1.461015 2.174300 0.000000 15 H 3.768412 2.143805 3.057575 1.080455 0.000000 16 H 4.249160 2.151012 2.447820 1.080532 1.776279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762235 4.0109503 2.4573126 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6390249132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640979823 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.83D-05 9.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.44D-07 5.65D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.15D-10 5.82D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-12 3.90D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031439734 0.003597058 -0.006008555 2 1 -0.000371696 0.000077318 -0.000466556 3 1 -0.000842310 -0.000224128 0.000150571 4 6 -0.000487204 -0.003719292 -0.001853223 5 1 0.000580494 0.000025735 0.000120430 6 6 0.033095655 0.000150310 0.006695233 7 1 -0.000469540 0.000164761 -0.000741548 8 1 0.002273344 -0.000071699 0.000508792 9 6 -0.033095752 0.000149617 -0.006695226 10 1 0.000469517 0.000164739 0.000741543 11 1 -0.002273348 -0.000071735 -0.000508772 12 6 0.000487373 -0.003719302 0.001853167 13 1 -0.000580467 0.000025723 -0.000120434 14 6 0.031439671 0.003597648 0.006008576 15 1 0.000371684 0.000077347 0.000466538 16 1 0.000842311 -0.000224100 -0.000150536 ------------------------------------------------------------------- Cartesian Forces: Max 0.033095752 RMS 0.009580587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840616 1.225583 0.233967 2 1 0 0.843207 1.286731 1.313552 3 1 0 1.283537 2.117521 -0.187347 4 6 0 1.411607 -0.029161 -0.282249 5 1 0 1.821743 -0.008630 -1.276462 6 6 0 1.115892 -1.196353 0.280171 7 1 0 0.772993 -1.265386 1.292228 8 1 0 1.357398 -2.130660 -0.191674 9 6 0 -1.115870 -1.196372 -0.280171 10 1 0 -0.772969 -1.265398 -1.292228 11 1 0 -1.357359 -2.130684 0.191673 12 6 0 -1.411607 -0.029186 0.282249 13 1 0 -1.821744 -0.008662 1.276462 14 6 0 -0.840638 1.225569 -0.233967 15 1 0 -0.843229 1.286715 -1.313551 16 1 0 -1.283574 2.117499 0.187347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081318 0.000000 3 H 1.081313 1.771101 0.000000 4 C 1.472037 2.145048 2.152592 0.000000 5 H 2.183412 3.056741 2.448746 1.075683 0.000000 6 C 2.437968 2.703319 3.350886 1.328947 2.081350 7 H 2.707290 2.553171 3.727446 2.101204 3.045896 8 H 3.422368 3.769437 4.248826 2.104149 2.428043 9 C 3.155637 3.541713 4.092390 2.783976 3.321580 10 H 3.337352 3.989420 4.110245 2.705681 2.883096 11 H 4.012159 4.216613 5.016496 3.508301 4.094536 12 C 2.578621 2.807028 3.477452 2.879096 3.589506 13 H 3.114212 2.963339 4.038089 3.589506 4.448867 14 C 1.745158 2.287769 2.304316 2.578621 3.114211 15 H 2.287769 3.121816 2.545920 2.807027 2.963338 16 H 2.304316 2.545920 2.594312 3.477452 4.038088 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074194 1.814440 0.000000 9 C 2.301031 2.458659 2.645332 0.000000 10 H 2.458659 3.011546 2.549188 1.070796 0.000000 11 H 2.645331 2.549189 2.741689 1.074194 1.814440 12 C 2.783978 2.705683 3.508302 1.328947 2.101204 13 H 3.321582 2.883099 4.094538 2.081350 3.045896 14 C 3.155638 3.337354 4.012159 2.437967 2.707288 15 H 3.541713 3.989421 4.216613 2.703318 2.553169 16 H 4.092391 4.110248 5.016497 3.350886 3.727445 11 12 13 14 15 11 H 0.000000 12 C 2.104149 0.000000 13 H 2.428044 1.075682 0.000000 14 C 3.422368 1.472037 2.183412 0.000000 15 H 3.769436 2.145047 3.056741 1.081318 0.000000 16 H 4.248826 2.152592 2.448747 1.081313 1.771101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718949 3.9978932 2.4507056 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5760246254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646987859 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.74D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-07 5.70D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-10 5.02D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.81D-12 2.99D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028309094 0.002527937 -0.005710602 2 1 -0.000643600 0.000015364 -0.000472552 3 1 -0.001007386 -0.000174248 0.000088637 4 6 -0.000623749 -0.002293969 -0.001909531 5 1 0.000656686 0.000173888 0.000154672 6 6 0.032115903 -0.000255550 0.006660067 7 1 -0.000105478 0.000039402 -0.000640225 8 1 0.002896898 -0.000032746 0.000682312 9 6 -0.032115978 -0.000256211 -0.006660060 10 1 0.000105461 0.000039379 0.000640222 11 1 -0.002896901 -0.000032796 -0.000682294 12 6 0.000623871 -0.002293965 0.001909475 13 1 -0.000656668 0.000173866 -0.000154667 14 6 0.028309068 0.002528478 0.005710625 15 1 0.000643589 0.000015394 0.000472528 16 1 0.001007379 -0.000174221 -0.000088608 ------------------------------------------------------------------- Cartesian Forces: Max 0.032115978 RMS 0.008983822 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88563 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820197 1.227118 0.229764 2 1 0 0.836807 1.286582 1.310005 3 1 0 1.274235 2.116484 -0.186814 4 6 0 1.411120 -0.030567 -0.283661 5 1 0 1.828083 -0.006438 -1.274960 6 6 0 1.140314 -1.196549 0.285069 7 1 0 0.772975 -1.265619 1.288311 8 1 0 1.386336 -2.130637 -0.184866 9 6 0 -1.140292 -1.196568 -0.285070 10 1 0 -0.772951 -1.265631 -1.288311 11 1 0 -1.386298 -2.130661 0.184865 12 6 0 -1.411120 -0.030591 0.283662 13 1 0 -1.828084 -0.006471 1.274960 14 6 0 -0.820219 1.227103 -0.229764 15 1 0 -0.836829 1.286567 -1.310004 16 1 0 -1.274273 2.116462 0.186814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082003 0.000000 3 H 1.081971 1.766507 0.000000 4 C 1.481407 2.145807 2.153588 0.000000 5 H 2.191276 3.055581 2.449001 1.075692 0.000000 6 C 2.445341 2.703432 3.349148 1.325256 2.079202 7 H 2.708595 2.553092 3.723691 2.098495 3.044528 8 H 3.430299 3.770147 4.248600 2.102539 2.428099 9 C 3.159560 3.552353 4.100720 2.805221 3.347767 10 H 3.325127 3.982004 4.104019 2.702753 2.889831 11 H 4.018123 4.229147 5.025418 3.529230 4.120153 12 C 2.561935 2.800268 3.470218 2.878697 3.594763 13 H 3.102832 2.962239 4.033374 3.594764 4.457539 14 C 1.703563 2.262777 2.275869 2.561935 3.102831 15 H 2.262776 3.108939 2.531188 2.800268 2.962237 16 H 2.275869 2.531188 2.575751 3.470218 4.033373 6 7 8 9 10 6 C 0.000000 7 H 1.070609 0.000000 8 H 1.074192 1.815137 0.000000 9 C 2.350791 2.478081 2.695621 0.000000 10 H 2.478080 3.004808 2.574558 1.070609 0.000000 11 H 2.695621 2.574558 2.797178 1.074192 1.815136 12 C 2.805222 2.702755 3.529231 1.325256 2.098495 13 H 3.347769 2.889834 4.120155 2.079202 3.044528 14 C 3.159561 3.325129 4.018124 2.445340 2.708594 15 H 3.552354 3.982005 4.229147 2.703431 2.553090 16 H 4.100722 4.104021 5.025419 3.349148 3.723690 11 12 13 14 15 11 H 0.000000 12 C 2.102539 0.000000 13 H 2.428100 1.075692 0.000000 14 C 3.430298 1.481407 2.191276 0.000000 15 H 3.770146 2.145807 3.055580 1.082003 0.000000 16 H 4.248601 2.153588 2.449002 1.081971 1.766507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685597 3.9790407 2.4423198 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4841320170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652562797 A.U. after 11 cycles Convg = 0.1611D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-02 7.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.95D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 5.51D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.12D-10 4.11D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.79D-12 2.80D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023399981 0.001388209 -0.004847535 2 1 -0.000754776 -0.000051911 -0.000416428 3 1 -0.001017544 -0.000129258 0.000055399 4 6 -0.000578081 -0.001137566 -0.001781348 5 1 0.000689181 0.000302919 0.000185322 6 6 0.030155956 -0.000333318 0.006251902 7 1 0.000250893 -0.000092759 -0.000518713 8 1 0.003349352 0.000053791 0.000801729 9 6 -0.030156020 -0.000333931 -0.006251896 10 1 -0.000250902 -0.000092784 0.000518706 11 1 -0.003349357 0.000053730 -0.000801712 12 6 0.000578166 -0.001137564 0.001781300 13 1 -0.000689170 0.000302899 -0.000185315 14 6 0.023399972 0.001388663 0.004847548 15 1 0.000754770 -0.000051882 0.000416417 16 1 0.001017540 -0.000129238 -0.000055378 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156020 RMS 0.008012943 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19979 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802092 1.227884 0.226010 2 1 0 0.829272 1.285695 1.306641 3 1 0 1.264445 2.115584 -0.186324 4 6 0 1.410734 -0.031225 -0.285084 5 1 0 1.835345 -0.002856 -1.273043 6 6 0 1.165698 -1.196759 0.290132 7 1 0 0.776511 -1.267127 1.284917 8 1 0 1.422444 -2.129698 -0.176438 9 6 0 -1.165676 -1.196779 -0.290132 10 1 0 -0.776488 -1.267139 -1.284917 11 1 0 -1.422405 -2.129723 0.176437 12 6 0 -1.410734 -0.031250 0.285085 13 1 0 -1.835346 -0.002889 1.273043 14 6 0 -0.802114 1.227870 -0.226009 15 1 0 -0.829295 1.285681 -1.306641 16 1 0 -1.264483 2.115562 0.186324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082498 1.762679 0.000000 4 C 1.488965 2.146152 2.154053 0.000000 5 H 2.197611 3.054066 2.448403 1.075714 0.000000 6 C 2.452593 2.703526 3.347892 1.322644 2.077823 7 H 2.710538 2.553460 3.720936 2.096329 3.043463 8 H 3.438046 3.770450 4.248233 2.101317 2.428268 9 C 3.165044 3.562609 4.109503 2.827796 3.376047 10 H 3.316618 3.976380 4.100626 2.703903 2.901762 11 H 4.027949 4.244113 5.037201 3.555753 4.151806 12 C 2.546666 2.792051 3.462327 2.878502 3.600777 13 H 3.093083 2.960028 4.028199 3.600778 4.467273 14 C 1.666673 2.239147 2.249506 2.546666 3.093082 15 H 2.239147 3.095171 2.515471 2.792050 2.960027 16 H 2.249506 2.515471 2.556236 3.462327 4.028199 6 7 8 9 10 6 C 0.000000 7 H 1.070521 0.000000 8 H 1.074235 1.815713 0.000000 9 C 2.402501 2.501564 2.753476 0.000000 10 H 2.501563 3.002640 2.609221 1.070521 0.000000 11 H 2.753476 2.609221 2.866651 1.074235 1.815713 12 C 2.827798 2.703904 3.555754 1.322644 2.096329 13 H 3.376049 2.901765 4.151808 2.077823 3.043463 14 C 3.165045 3.316619 4.027950 2.452593 2.710537 15 H 3.562609 3.976381 4.244113 2.703525 2.553458 16 H 4.109504 4.100628 5.037202 3.347892 3.720935 11 12 13 14 15 11 H 0.000000 12 C 2.101317 0.000000 13 H 2.428269 1.075714 0.000000 14 C 3.438045 1.488965 2.197611 0.000000 15 H 3.770449 2.146152 3.054066 1.082518 0.000000 16 H 4.248233 2.154053 2.448403 1.082498 1.762679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669040 3.9521541 2.4315677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3425198277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657539338 A.U. after 11 cycles Convg = 0.1698D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-02 6.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.59D-05 9.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-07 5.31D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.08D-10 4.38D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.74D-12 2.99D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017571983 0.000365856 -0.003592924 2 1 -0.000710359 -0.000118868 -0.000314503 3 1 -0.000876828 -0.000098683 0.000058675 4 6 -0.000253736 -0.000336695 -0.001517906 5 1 0.000682707 0.000393226 0.000205004 6 6 0.027671802 -0.000176396 0.005581023 7 1 0.000557800 -0.000207755 -0.000395554 8 1 0.003578159 0.000179459 0.000854833 9 6 -0.027671857 -0.000176956 -0.005581019 10 1 -0.000557805 -0.000207782 0.000395549 11 1 -0.003578166 0.000179395 -0.000854818 12 6 0.000253793 -0.000336697 0.001517866 13 1 -0.000682701 0.000393208 -0.000204997 14 6 0.017571991 0.000366201 0.003592932 15 1 0.000710356 -0.000118844 0.000314497 16 1 0.000876826 -0.000098668 -0.000058658 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671857 RMS 0.006884003 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51385 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787209 1.227852 0.223053 2 1 0 0.821776 1.283892 1.303929 3 1 0 1.255453 2.114709 -0.185484 4 6 0 1.410771 -0.031290 -0.286428 5 1 0 1.843462 0.002037 -1.270749 6 6 0 1.192229 -1.196799 0.295255 7 1 0 0.783919 -1.269984 1.282134 8 1 0 1.465407 -2.127428 -0.166725 9 6 0 -1.192207 -1.196820 -0.295255 10 1 0 -0.783895 -1.269996 -1.282134 11 1 0 -1.465368 -2.127454 0.166724 12 6 0 -1.410771 -0.031315 0.286428 13 1 0 -1.843462 0.002004 1.270749 14 6 0 -0.787231 1.227838 -0.223052 15 1 0 -0.821799 1.283878 -1.303929 16 1 0 -1.255491 2.114687 0.185484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082899 1.759740 0.000000 4 C 1.494604 2.146126 2.153979 0.000000 5 H 2.202212 3.052206 2.446822 1.075741 0.000000 6 C 2.459307 2.703422 3.346819 1.320806 2.076940 7 H 2.713089 2.554250 3.719193 2.094682 3.042676 8 H 3.445255 3.770171 4.247371 2.100264 2.428253 9 C 3.172659 3.573157 4.119383 2.852023 3.406484 10 H 3.312583 3.973443 4.100953 2.709684 2.919110 11 H 4.041702 4.261636 5.052016 3.587677 4.189202 12 C 2.533897 2.783764 3.454978 2.879109 3.607762 13 H 3.085580 2.957674 4.023359 3.607762 4.478015 14 C 1.636419 2.218945 2.227220 2.533897 3.085579 15 H 2.218945 3.082574 2.501235 2.783764 2.957673 16 H 2.227220 2.501235 2.538199 3.454978 4.023358 6 7 8 9 10 6 C 0.000000 7 H 1.070516 0.000000 8 H 1.074300 1.816268 0.000000 9 C 2.456469 2.529543 2.818770 0.000000 10 H 2.529542 3.005580 2.653052 1.070516 0.000000 11 H 2.818769 2.653052 2.949683 1.074300 1.816268 12 C 2.852024 2.709686 3.587678 1.320806 2.094682 13 H 3.406485 2.919112 4.189203 2.076940 3.042676 14 C 3.172660 3.312584 4.041702 2.459306 2.713088 15 H 3.573158 3.973444 4.261636 2.703421 2.554248 16 H 4.119384 4.100955 5.052017 3.346819 3.719192 11 12 13 14 15 11 H 0.000000 12 C 2.100264 0.000000 13 H 2.428253 1.075741 0.000000 14 C 3.445255 1.494604 2.202212 0.000000 15 H 3.770170 2.146126 3.052206 1.082880 0.000000 16 H 4.247371 2.153979 2.446823 1.082899 1.759740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674926 3.9151107 2.4178178 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1242296372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661871413 A.U. after 11 cycles Convg = 0.1848D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.02D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.38D-07 5.16D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.14D-10 4.59D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.67D-12 3.19D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011867779 -0.000415840 -0.002232950 2 1 -0.000566254 -0.000178967 -0.000195618 3 1 -0.000643356 -0.000082673 0.000091911 4 6 0.000371181 0.000130139 -0.001180013 5 1 0.000646919 0.000436493 0.000207538 6 6 0.024972540 0.000077646 0.004758953 7 1 0.000793260 -0.000287483 -0.000281734 8 1 0.003566143 0.000320863 0.000841903 9 6 -0.024972590 0.000077145 -0.004758951 10 1 -0.000793262 -0.000287510 0.000281731 11 1 -0.003566153 0.000320799 -0.000841891 12 6 -0.000371143 0.000130125 0.001179979 13 1 -0.000646917 0.000436477 -0.000207532 14 6 0.011867801 -0.000415602 0.002232954 15 1 0.000566255 -0.000178947 0.000195618 16 1 0.000643355 -0.000082663 -0.000091898 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972590 RMS 0.005808133 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82779 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776098 1.227068 0.221140 2 1 0 0.815281 1.281050 1.302206 3 1 0 1.248351 2.113762 -0.183901 4 6 0 1.411669 -0.030920 -0.287595 5 1 0 1.852264 0.007982 -1.268224 6 6 0 1.219767 -1.196549 0.300270 7 1 0 0.795300 -1.274053 1.280045 8 1 0 1.513719 -2.123556 -0.156340 9 6 0 -1.219746 -1.196571 -0.300270 10 1 0 -0.795277 -1.274066 -1.280045 11 1 0 -1.513681 -2.123583 0.156339 12 6 0 -1.411669 -0.030945 0.287595 13 1 0 -1.852265 0.007949 1.268224 14 6 0 -0.776120 1.227054 -0.221139 15 1 0 -0.815304 1.281035 -1.302205 16 1 0 -1.248389 2.113740 0.183902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757690 0.000000 4 C 1.498431 2.145788 2.153389 0.000000 5 H 2.205110 3.050106 2.444335 1.075766 0.000000 6 C 2.465163 2.702958 3.345654 1.319509 2.076324 7 H 2.716111 2.555277 3.718291 2.093510 3.042115 8 H 3.451559 3.769153 4.245709 2.099231 2.427830 9 C 3.182654 3.584392 4.130781 2.878063 3.438769 10 H 3.313374 3.973730 4.105524 2.720475 2.941643 11 H 4.058836 4.281191 5.069485 3.624085 4.231139 12 C 2.524547 2.776701 3.449316 2.881333 3.615985 13 H 3.080735 2.955967 4.019569 3.615985 4.489667 14 C 1.613999 2.203645 2.210457 2.524547 3.080735 15 H 2.203645 3.072746 2.490524 2.776701 2.955967 16 H 2.210457 2.490524 2.523686 3.449316 4.019569 6 7 8 9 10 6 C 0.000000 7 H 1.070579 0.000000 8 H 1.074356 1.816860 0.000000 9 C 2.512344 2.561993 2.889956 0.000000 10 H 2.561993 3.013967 2.704775 1.070579 0.000000 11 H 2.889956 2.704775 3.043504 1.074356 1.816860 12 C 2.878064 2.720476 3.624086 1.319509 2.093510 13 H 3.438770 2.941645 4.231140 2.076324 3.042115 14 C 3.182655 3.313375 4.058837 2.465162 2.716110 15 H 3.584392 3.973731 4.281192 2.702957 2.555276 16 H 4.130781 4.105526 5.069486 3.345654 3.718290 11 12 13 14 15 11 H 0.000000 12 C 2.099231 0.000000 13 H 2.427830 1.075766 0.000000 14 C 3.451559 1.498431 2.205110 0.000000 15 H 3.769152 2.145788 3.050106 1.083122 0.000000 16 H 4.245710 2.153389 2.444336 1.083193 1.757690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706267 3.8671961 2.4007827 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8096826158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665613894 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-02 5.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.04D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-07 4.92D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.21D-10 4.74D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.59D-12 3.34D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007281248 -0.000919289 -0.001073276 2 1 -0.000401566 -0.000225057 -0.000091243 3 1 -0.000406339 -0.000074889 0.000138347 4 6 0.001192606 0.000349884 -0.000831483 5 1 0.000594985 0.000437543 0.000191897 6 6 0.022283227 0.000313659 0.003898430 7 1 0.000948432 -0.000323548 -0.000184505 8 1 0.003344928 0.000441900 0.000773433 9 6 -0.022283273 0.000313217 -0.003898429 10 1 -0.000948432 -0.000323575 0.000184504 11 1 -0.003344940 0.000441838 -0.000773423 12 6 -0.001192580 0.000349855 0.000831456 13 1 -0.000594986 0.000437528 -0.000191893 14 6 0.007281278 -0.000919140 0.001073277 15 1 0.000401569 -0.000225043 0.000091247 16 1 0.000406339 -0.000074884 -0.000138337 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283273 RMS 0.004929087 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14173 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768477 1.225646 0.220272 2 1 0 0.810117 1.277178 1.301528 3 1 0 1.243443 2.112722 -0.181335 4 6 0 1.413814 -0.030258 -0.288510 5 1 0 1.861523 0.014612 -1.265682 6 6 0 1.247909 -1.195976 0.304985 7 1 0 0.810363 -1.278973 1.278667 8 1 0 1.564902 -2.118135 -0.146038 9 6 0 -1.247887 -1.195997 -0.304985 10 1 0 -0.810339 -1.278987 -1.278668 11 1 0 -1.564864 -2.118162 0.146037 12 6 0 -1.413813 -0.030283 0.288510 13 1 0 -1.861524 0.014579 1.265682 14 6 0 -0.768499 1.225633 -0.220272 15 1 0 -0.810140 1.277164 -1.301528 16 1 0 -1.243481 2.112700 0.181336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083284 0.000000 3 H 1.083413 1.756356 0.000000 4 C 1.500871 2.145241 2.152412 0.000000 5 H 2.206675 3.047965 2.441290 1.075789 0.000000 6 C 2.470078 2.702082 3.344250 1.318582 2.075822 7 H 2.719388 2.556254 3.717897 2.092723 3.041712 8 H 3.456783 3.767399 4.243198 2.098179 2.426973 9 C 3.194680 3.596229 4.143626 2.905834 3.472312 10 H 3.318534 3.977093 4.114103 2.736164 2.968572 11 H 4.078119 4.301632 5.088629 3.663427 4.275723 12 C 2.518811 2.771557 3.445901 2.885901 3.625653 13 H 3.078388 2.955184 4.017074 3.625653 4.502098 14 C 1.598867 2.193300 2.199171 2.518811 3.078388 15 H 2.193300 3.066127 2.483987 2.771557 2.955183 16 H 2.199171 2.483987 2.513229 3.445901 4.017073 6 7 8 9 10 6 C 0.000000 7 H 1.070698 0.000000 8 H 1.074376 1.817500 0.000000 9 C 2.569253 2.598314 2.964353 0.000000 10 H 2.598313 3.027646 2.762027 1.070698 0.000000 11 H 2.964353 2.762027 3.143365 1.074376 1.817500 12 C 2.905835 2.736165 3.663428 1.318582 2.092722 13 H 3.472313 2.968573 4.275724 2.075822 3.041712 14 C 3.194681 3.318535 4.078119 2.470077 2.719388 15 H 3.596230 3.977094 4.301632 2.702082 2.556253 16 H 4.143627 4.114105 5.088630 3.344250 3.717897 11 12 13 14 15 11 H 0.000000 12 C 2.098179 0.000000 13 H 2.426973 1.075789 0.000000 14 C 3.456783 1.500871 2.206675 0.000000 15 H 3.767399 2.145241 3.047965 1.083284 0.000000 16 H 4.243198 2.152412 2.441290 1.083413 1.756356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762668 3.8099435 2.3808118 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4015465778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668866669 A.U. after 10 cycles Convg = 0.9559D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.16D-02 5.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.05D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-07 5.01D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.25D-10 4.83D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.53D-12 3.44D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004243467 -0.001199212 -0.000270370 2 1 -0.000275892 -0.000253627 -0.000018954 3 1 -0.000234240 -0.000068445 0.000181155 4 6 0.002007932 0.000435875 -0.000524537 5 1 0.000538765 0.000412616 0.000164224 6 6 0.019752633 0.000482319 0.003097152 7 1 0.001027279 -0.000321034 -0.000109311 8 1 0.002993773 0.000511720 0.000668093 9 6 -0.019752674 0.000481933 -0.003097151 10 1 -0.001027279 -0.000321060 0.000109310 11 1 -0.002993786 0.000511664 -0.000668085 12 6 -0.002007916 0.000435830 0.000524516 13 1 -0.000538767 0.000412604 -0.000164223 14 6 0.004243501 -0.001199123 0.000270369 15 1 0.000275897 -0.000253617 0.000018960 16 1 0.000234241 -0.000068442 -0.000181148 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752674 RMS 0.004260130 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45578 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763397 1.223702 0.220260 2 1 0 0.805955 1.272383 1.301729 3 1 0 1.240202 2.111639 -0.177725 4 6 0 1.417371 -0.029393 -0.289150 5 1 0 1.871048 0.021648 -1.263292 6 6 0 1.276286 -1.195104 0.309269 7 1 0 0.828530 -1.284316 1.277928 8 1 0 1.616639 -2.111477 -0.136439 9 6 0 -1.276265 -1.195126 -0.309270 10 1 0 -0.828507 -1.284330 -1.277928 11 1 0 -1.616601 -2.111506 0.136438 12 6 0 -1.417371 -0.029418 0.289150 13 1 0 -1.871049 0.021614 1.263292 14 6 0 -0.763419 1.223689 -0.220260 15 1 0 -0.805978 1.272369 -1.301729 16 1 0 -1.240240 2.111617 0.177726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083590 1.755479 0.000000 4 C 1.502474 2.144609 2.151237 0.000000 5 H 2.207431 3.045996 2.438131 1.075816 0.000000 6 C 2.474187 2.700867 3.342606 1.317912 2.075373 7 H 2.722693 2.556910 3.717649 2.092200 3.041412 8 H 3.461023 3.765109 4.240061 2.097166 2.425849 9 C 3.208014 3.608263 4.157476 2.935135 3.506605 10 H 3.327003 3.982823 4.125847 2.756178 2.998898 11 H 4.098174 4.321734 5.108324 3.704228 4.321260 12 C 2.516109 2.768245 3.444531 2.893129 3.636810 13 H 3.077862 2.955038 4.015547 3.636810 4.515187 14 C 1.589095 2.186723 2.191977 2.516109 3.077862 15 H 2.186723 3.062078 2.480849 2.768245 2.955038 16 H 2.191977 2.480849 2.505781 3.444531 4.015547 6 7 8 9 10 6 C 0.000000 7 H 1.070862 0.000000 8 H 1.074354 1.818171 0.000000 9 C 2.626425 2.637672 3.039484 0.000000 10 H 2.637672 3.046010 2.822394 1.070862 0.000000 11 H 3.039484 2.822394 3.244735 1.074354 1.818171 12 C 2.935135 2.756179 3.704229 1.317912 2.092200 13 H 3.506606 2.998899 4.321261 2.075373 3.041412 14 C 3.208014 3.327004 4.098174 2.474186 2.722693 15 H 3.608263 3.982824 4.321735 2.700866 2.556910 16 H 4.157477 4.125848 5.108325 3.342606 3.717649 11 12 13 14 15 11 H 0.000000 12 C 2.097166 0.000000 13 H 2.425849 1.075816 0.000000 14 C 3.461022 1.502474 2.207431 0.000000 15 H 3.765109 2.144609 3.045996 1.083400 0.000000 16 H 4.240061 2.151237 2.438132 1.083590 1.755479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841961 3.7462121 2.3586823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9221172816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671717907 A.U. after 10 cycles Convg = 0.8826D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.05D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-07 5.12D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.27D-10 4.89D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.55D-12 3.48D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002513584 -0.001347701 0.000215406 2 1 -0.000204282 -0.000267533 0.000023720 3 1 -0.000139792 -0.000060747 0.000212938 4 6 0.002638187 0.000473841 -0.000283722 5 1 0.000483452 0.000379234 0.000133725 6 6 0.017444901 0.000590742 0.002407831 7 1 0.001045120 -0.000294576 -0.000057247 8 1 0.002600400 0.000526947 0.000548270 9 6 -0.017444938 0.000590405 -0.002407831 10 1 -0.001045119 -0.000294600 0.000057247 11 1 -0.002600414 0.000526899 -0.000548264 12 6 -0.002638177 0.000473785 0.000283707 13 1 -0.000483456 0.000379223 -0.000133725 14 6 0.002513620 -0.001347649 -0.000215408 15 1 0.000204288 -0.000267526 -0.000023713 16 1 0.000139793 -0.000060745 -0.000212933 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444938 RMS 0.003736186 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.76998 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759861 1.221295 0.220904 2 1 0 0.802214 1.266751 1.302613 3 1 0 1.237843 2.110574 -0.173080 4 6 0 1.422277 -0.028349 -0.289529 5 1 0 1.880696 0.028987 -1.261135 6 6 0 1.304698 -1.193970 0.313069 7 1 0 0.849205 -1.289760 1.277702 8 1 0 1.667498 -2.103944 -0.127898 9 6 0 -1.304676 -1.193993 -0.313069 10 1 0 -0.849182 -1.289775 -1.277702 11 1 0 -1.667460 -2.103973 0.127897 12 6 0 -1.422277 -0.028374 0.289529 13 1 0 -1.880697 0.028953 1.261135 14 6 0 -0.759883 1.221282 -0.220903 15 1 0 -0.802236 1.266738 -1.302613 16 1 0 -1.237881 2.110552 0.173080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083493 0.000000 3 H 1.083746 1.754845 0.000000 4 C 1.503645 2.143987 2.150015 0.000000 5 H 2.207784 3.044338 2.435185 1.075850 0.000000 6 C 2.477670 2.699414 3.340781 1.317430 2.074974 7 H 2.725840 2.557065 3.717268 2.091837 3.041178 8 H 3.464489 3.762534 4.236603 2.096271 2.424680 9 C 3.221965 3.620038 4.171829 2.965730 3.541342 10 H 3.337710 3.990108 4.139835 2.779785 3.031772 11 H 4.118003 4.340626 5.127746 3.745522 4.366731 12 C 2.515574 2.766234 3.444611 2.902895 3.649313 13 H 3.078362 2.954975 4.014400 3.649313 4.528789 14 C 1.582661 2.182503 2.187244 2.515574 3.078362 15 H 2.182503 3.059651 2.479885 2.766234 2.954975 16 H 2.187244 2.479885 2.499807 3.444611 4.014400 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818848 0.000000 9 C 2.683445 2.679352 3.113859 0.000000 10 H 2.679352 3.068323 2.884198 1.071058 0.000000 11 H 3.113858 2.884198 3.344753 1.074304 1.818848 12 C 2.965731 2.779786 3.745523 1.317430 2.091837 13 H 3.541343 3.031773 4.366732 2.074974 3.041178 14 C 3.221965 3.337711 4.118004 2.477669 2.725840 15 H 3.620039 3.990109 4.340626 2.699414 2.557064 16 H 4.171830 4.139836 5.127747 3.340781 3.717267 11 12 13 14 15 11 H 0.000000 12 C 2.096271 0.000000 13 H 2.424680 1.075850 0.000000 14 C 3.464489 1.503645 2.207784 0.000000 15 H 3.762534 2.143987 3.044338 1.083493 0.000000 16 H 4.236603 2.150015 2.435186 1.083746 1.754845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942445 3.6787450 2.3352055 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3987410532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674228587 A.U. after 10 cycles Convg = 0.8191D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.09D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.05D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-07 5.21D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.26D-10 4.91D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.57D-12 3.50D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604519 -0.001428939 0.000503794 2 1 -0.000172629 -0.000272943 0.000047899 3 1 -0.000098655 -0.000053018 0.000235312 4 6 0.003009355 0.000500356 -0.000108210 5 1 0.000428687 0.000347168 0.000106364 6 6 0.015368410 0.000660117 0.001838867 7 1 0.001021353 -0.000258678 -0.000024346 8 1 0.002223435 0.000506131 0.000432206 9 6 -0.015368444 0.000659817 -0.001838865 10 1 -0.001021352 -0.000258702 0.000024345 11 1 -0.002223445 0.000506096 -0.000432205 12 6 -0.003009349 0.000500294 0.000108198 13 1 -0.000428692 0.000347159 -0.000106363 14 6 0.001604559 -0.001428906 -0.000503799 15 1 0.000172635 -0.000272942 -0.000047890 16 1 0.000098652 -0.000053010 -0.000235305 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368444 RMS 0.003298872 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08425 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757172 1.218445 0.222092 2 1 0 0.798392 1.260289 1.304071 3 1 0 1.235784 2.109552 -0.167367 4 6 0 1.428321 -0.027120 -0.289678 5 1 0 1.890308 0.036638 -1.259238 6 6 0 1.333048 -1.192596 0.316375 7 1 0 0.871908 -1.295130 1.277868 8 1 0 1.716838 -2.095799 -0.120576 9 6 0 -1.333027 -1.192620 -0.316375 10 1 0 -0.871885 -1.295145 -1.277868 11 1 0 -1.716801 -2.095829 0.120575 12 6 0 -1.428321 -0.027145 0.289678 13 1 0 -1.890309 0.036604 1.259238 14 6 0 -0.757194 1.218432 -0.222092 15 1 0 -0.798414 1.260276 -1.304071 16 1 0 -1.235822 2.109531 0.167367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083891 1.754334 0.000000 4 C 1.504587 2.143425 2.148813 0.000000 5 H 2.207941 3.043051 2.432603 1.075892 0.000000 6 C 2.480654 2.697786 3.338810 1.317085 2.074635 7 H 2.728716 2.556611 3.716580 2.091566 3.040995 8 H 3.467362 3.759853 4.233035 2.095536 2.423619 9 C 3.236064 3.631192 4.186327 2.997357 3.576304 10 H 3.349902 3.998309 4.155411 2.806306 3.066545 11 H 4.137060 4.357796 5.146446 3.786775 4.411636 12 C 2.516435 2.764910 3.445551 2.914800 3.662855 13 H 3.079217 2.954408 4.013075 3.662855 4.542663 14 C 1.578164 2.179626 2.183816 2.516435 3.079217 15 H 2.179626 3.058136 2.480188 2.764911 2.954408 16 H 2.183816 2.480187 2.494169 3.445551 4.013075 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819512 0.000000 9 C 2.740133 2.722840 3.186809 0.000000 10 H 2.722840 3.093962 2.946499 1.071276 0.000000 11 H 3.186808 2.946499 3.442097 1.074242 1.819512 12 C 2.997357 2.806307 3.786775 1.317085 2.091566 13 H 3.576305 3.066546 4.411637 2.074635 3.040995 14 C 3.236065 3.349902 4.137060 2.480654 2.728715 15 H 3.631192 3.998310 4.357797 2.697786 2.556611 16 H 4.186327 4.155412 5.146446 3.338810 3.716580 11 12 13 14 15 11 H 0.000000 12 C 2.095536 0.000000 13 H 2.423620 1.075892 0.000000 14 C 3.467362 1.504587 2.207941 0.000000 15 H 3.759853 2.143425 3.043051 1.083572 0.000000 16 H 4.233035 2.148813 2.432603 1.083891 1.754334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063308 3.6095875 2.3110370 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8542574595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676442162 A.U. after 10 cycles Convg = 0.7651D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.06D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.04D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-07 5.29D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.24D-10 4.91D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.58D-12 3.51D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128986 -0.001467561 0.000692291 2 1 -0.000162766 -0.000274839 0.000062524 3 1 -0.000083102 -0.000046888 0.000252620 4 6 0.003136485 0.000521196 0.000014520 5 1 0.000372759 0.000318636 0.000083543 6 6 0.013511371 0.000703280 0.001378091 7 1 0.000973107 -0.000222370 -0.000004681 8 1 0.001888381 0.000468725 0.000329383 9 6 -0.013511401 0.000703019 -0.001378089 10 1 -0.000973106 -0.000222392 0.000004680 11 1 -0.001888391 0.000468696 -0.000329382 12 6 -0.003136483 0.000521131 -0.000014529 13 1 -0.000372764 0.000318628 -0.000083543 14 6 0.001129025 -0.001467540 -0.000692296 15 1 0.000162773 -0.000274838 -0.000062517 16 1 0.000083100 -0.000046881 -0.000252615 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511401 RMS 0.002917512 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39856 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754921 1.215164 0.223802 2 1 0 0.794141 1.252937 1.306078 3 1 0 1.233736 2.108575 -0.160479 4 6 0 1.435237 -0.025693 -0.289628 5 1 0 1.899668 0.044636 -1.257616 6 6 0 1.361294 -1.190996 0.319198 7 1 0 0.896309 -1.300358 1.278340 8 1 0 1.764474 -2.087198 -0.114535 9 6 0 -1.361272 -1.191020 -0.319199 10 1 0 -0.896286 -1.300373 -1.278341 11 1 0 -1.764436 -2.087230 0.114534 12 6 0 -1.435237 -0.025719 0.289628 13 1 0 -1.899669 0.044602 1.257615 14 6 0 -0.754942 1.215151 -0.223802 15 1 0 -0.794164 1.252923 -1.306077 16 1 0 -1.233774 2.108553 0.160480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083645 0.000000 3 H 1.084029 1.753895 0.000000 4 C 1.505380 2.142936 2.147646 0.000000 5 H 2.207981 3.042154 2.430436 1.075938 0.000000 6 C 2.483223 2.695997 3.336695 1.316840 2.074362 7 H 2.731281 2.555489 3.715492 2.091348 3.040857 8 H 3.469765 3.757152 4.229457 2.094960 2.422732 9 C 3.250053 3.641464 4.200785 3.029740 3.611261 10 H 3.363160 4.007013 4.172234 2.835201 3.102715 11 H 4.155106 4.372963 5.164247 3.827687 4.455705 12 C 2.518117 2.763740 3.446915 2.928337 3.677023 13 H 3.079908 2.952802 4.011135 3.677024 4.556463 14 C 1.574813 2.177526 2.181068 2.518117 3.079908 15 H 2.177526 3.057134 2.481313 2.763740 2.952802 16 H 2.181068 2.481313 2.488297 3.446915 4.011135 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820145 0.000000 9 C 2.796411 2.767808 3.258114 0.000000 10 H 2.767808 3.122502 3.008850 1.071505 0.000000 11 H 3.258114 3.008850 3.536337 1.074177 1.820145 12 C 3.029741 2.835201 3.827688 1.316840 2.091348 13 H 3.611261 3.102716 4.455706 2.074362 3.040857 14 C 3.250054 3.363161 4.155106 2.483223 2.731280 15 H 3.641464 4.007014 4.372964 2.695997 2.555488 16 H 4.200785 4.172235 5.164248 3.336695 3.715492 11 12 13 14 15 11 H 0.000000 12 C 2.094960 0.000000 13 H 2.422732 1.075938 0.000000 14 C 3.469765 1.505380 2.207981 0.000000 15 H 3.757152 2.142936 3.042154 1.083645 0.000000 16 H 4.229457 2.147646 2.430436 1.084029 1.753895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203859 3.5401321 2.2866530 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3046974988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678393471 A.U. after 10 cycles Convg = 0.7204D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.04D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.03D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-07 5.36D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.20D-10 4.90D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.58D-12 3.49D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867196 -0.001469331 0.000832662 2 1 -0.000162757 -0.000275399 0.000072046 3 1 -0.000076405 -0.000042892 0.000267677 4 6 0.003074552 0.000532231 0.000099145 5 1 0.000315090 0.000292669 0.000064505 6 6 0.011857702 0.000725934 0.001008704 7 1 0.000912999 -0.000189536 0.000006793 8 1 0.001600253 0.000426485 0.000242313 9 6 -0.011857729 0.000725708 -0.001008703 10 1 -0.000912998 -0.000189556 -0.000006794 11 1 -0.001600261 0.000426461 -0.000242313 12 6 -0.003074553 0.000532167 -0.000099151 13 1 -0.000315095 0.000292662 -0.000064505 14 6 0.000867232 -0.001469317 -0.000832666 15 1 0.000162764 -0.000275399 -0.000072039 16 1 0.000076403 -0.000042886 -0.000267673 ------------------------------------------------------------------- Cartesian Forces: Max 0.011857729 RMS 0.002578330 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71288 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752879 1.211473 0.226061 2 1 0 0.789228 1.244603 1.308656 3 1 0 1.231612 2.107630 -0.152262 4 6 0 1.442754 -0.024066 -0.289400 5 1 0 1.908511 0.052996 -1.256294 6 6 0 1.389408 -1.189182 0.321559 7 1 0 0.922213 -1.305436 1.279075 8 1 0 1.810408 -2.078229 -0.109803 9 6 0 -1.389387 -1.189206 -0.321559 10 1 0 -0.922190 -1.305452 -1.279075 11 1 0 -1.810371 -2.078261 0.109802 12 6 0 -1.442754 -0.024092 0.289400 13 1 0 -1.908512 0.052962 1.256293 14 6 0 -0.752901 1.211460 -0.226061 15 1 0 -0.789251 1.244590 -1.308656 16 1 0 -1.231650 2.107608 0.152263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753511 0.000000 4 C 1.506049 2.142522 2.146513 0.000000 5 H 2.207924 3.041659 2.428703 1.075988 0.000000 6 C 2.485444 2.694046 3.334422 1.316667 2.074148 7 H 2.733559 2.553676 3.713956 2.091169 3.040759 8 H 3.471788 3.754471 4.225899 2.094519 2.422020 9 C 3.263810 3.650671 4.215143 3.062615 3.645946 10 H 3.377307 4.015979 4.190191 2.866071 3.139867 11 H 4.172065 4.385955 5.181122 3.868062 4.498728 12 C 2.520206 2.762284 3.448411 2.942986 3.691353 13 H 3.080021 2.949670 4.008250 3.691353 4.569765 14 C 1.572192 2.175918 2.178729 2.520206 3.080021 15 H 2.175918 3.056455 2.483138 2.762285 2.949670 16 H 2.178729 2.483137 2.482014 3.448411 4.008250 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074113 1.820737 0.000000 9 C 2.852246 2.814078 3.327746 0.000000 10 H 2.814078 3.153721 3.071071 1.071738 0.000000 11 H 3.327746 3.071071 3.627433 1.074113 1.820737 12 C 3.062615 2.866072 3.868062 1.316667 2.091168 13 H 3.645947 3.139867 4.498729 2.074148 3.040759 14 C 3.263810 3.377308 4.172065 2.485444 2.733559 15 H 3.650671 4.015980 4.385955 2.694046 2.553676 16 H 4.215143 4.190191 5.181122 3.334422 3.713956 11 12 13 14 15 11 H 0.000000 12 C 2.094519 0.000000 13 H 2.422021 1.075988 0.000000 14 C 3.471788 1.506049 2.207924 0.000000 15 H 3.754471 2.142522 3.041659 1.083712 0.000000 16 H 4.225899 2.146513 2.428703 1.084163 1.753511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363008 3.4713205 2.2623896 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7605472408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680112509 A.U. after 10 cycles Convg = 0.6665D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.02D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.29D-07 5.41D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.15D-10 4.88D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.56D-12 3.47D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713113 -0.001437907 0.000944768 2 1 -0.000166375 -0.000274784 0.000077896 3 1 -0.000071693 -0.000040915 0.000281013 4 6 0.002884105 0.000530381 0.000158168 5 1 0.000256482 0.000267931 0.000048427 6 6 0.010390919 0.000731741 0.000715166 7 1 0.000848984 -0.000161008 0.000013434 8 1 0.001355270 0.000384702 0.000170103 9 6 -0.010390943 0.000731544 -0.000715165 10 1 -0.000848984 -0.000161026 -0.000013434 11 1 -0.001355277 0.000384683 -0.000170104 12 6 -0.002884108 0.000530322 -0.000158172 13 1 -0.000256488 0.000267926 -0.000048426 14 6 0.000713148 -0.001437896 -0.000944772 15 1 0.000166382 -0.000274783 -0.000077891 16 1 0.000071691 -0.000040909 -0.000281010 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390943 RMS 0.002274925 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02722 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750913 1.207405 0.228913 2 1 0 0.783487 1.235205 1.311842 3 1 0 1.229416 2.106703 -0.142557 4 6 0 1.450622 -0.022244 -0.289009 5 1 0 1.916540 0.061702 -1.255310 6 6 0 1.417377 -1.187164 0.323481 7 1 0 0.949520 -1.310374 1.280063 8 1 0 1.854704 -2.068943 -0.106401 9 6 0 -1.417355 -1.187189 -0.323481 10 1 0 -0.949496 -1.310390 -1.280064 11 1 0 -1.854667 -2.068976 0.106400 12 6 0 -1.450622 -0.022270 0.289009 13 1 0 -1.916542 0.061668 1.255310 14 6 0 -0.750935 1.207391 -0.228913 15 1 0 -0.783509 1.235191 -1.311841 16 1 0 -1.229454 2.106681 0.142558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753179 0.000000 4 C 1.506610 2.142188 2.145413 0.000000 5 H 2.207768 3.041576 2.427424 1.076041 0.000000 6 C 2.487383 2.691940 3.331978 1.316543 2.073984 7 H 2.735611 2.551185 3.711954 2.091021 3.040697 8 H 3.473506 3.751841 4.222358 2.094183 2.421459 9 C 3.277286 3.658685 4.229404 3.095735 3.680067 10 H 3.392299 4.025078 4.209288 2.898634 3.177643 11 H 4.187926 4.396652 5.197099 3.907735 4.540489 12 C 2.522393 2.760194 3.449838 2.958263 3.705368 13 H 3.079207 2.944578 4.004154 3.705368 4.582109 14 C 1.570080 2.174660 2.176696 2.522393 3.079207 15 H 2.174660 3.056009 2.485684 2.760194 2.944578 16 H 2.176696 2.485684 2.475345 3.449838 4.004154 6 7 8 9 10 6 C 0.000000 7 H 1.071971 0.000000 8 H 1.074052 1.821282 0.000000 9 C 2.907622 2.861578 3.395730 0.000000 10 H 2.861578 3.187556 3.133118 1.071971 0.000000 11 H 3.395730 3.133118 3.715469 1.074052 1.821282 12 C 3.095736 2.898634 3.907735 1.316543 2.091021 13 H 3.680067 3.177644 4.540490 2.073984 3.040697 14 C 3.277286 3.392299 4.187926 2.487383 2.735611 15 H 3.658685 4.025079 4.396653 2.691940 2.551185 16 H 4.229404 4.209288 5.197099 3.331978 3.711954 11 12 13 14 15 11 H 0.000000 12 C 2.094183 0.000000 13 H 2.421459 1.076041 0.000000 14 C 3.473506 1.506610 2.207768 0.000000 15 H 3.751841 2.142188 3.041576 1.083775 0.000000 16 H 4.222358 2.145413 2.427424 1.084293 1.753179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539295 3.4038083 2.2384892 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2287118184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681625906 A.U. after 10 cycles Convg = 0.6463D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.01D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.00D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.28D-07 5.46D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.08D-10 4.86D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.53D-12 3.44D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617146 -0.001379500 0.001032951 2 1 -0.000170411 -0.000272373 0.000080154 3 1 -0.000067201 -0.000040753 0.000291794 4 6 0.002616863 0.000515169 0.000200542 5 1 0.000198852 0.000243647 0.000034944 6 6 0.009094021 0.000724837 0.000484575 7 1 0.000785533 -0.000136303 0.000017058 8 1 0.001147527 0.000345399 0.000111018 9 6 -0.009094042 0.000724666 -0.000484575 10 1 -0.000785533 -0.000136319 -0.000017057 11 1 -0.001147533 0.000345383 -0.000111019 12 6 -0.002616867 0.000515115 -0.000200545 13 1 -0.000198857 0.000243643 -0.000034942 14 6 0.000617178 -0.001379490 -0.001032955 15 1 0.000170418 -0.000272372 -0.000080150 16 1 0.000067199 -0.000040748 -0.000291792 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094042 RMS 0.002003657 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34155 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748932 1.202995 0.232396 2 1 0 0.776803 1.224685 1.315656 3 1 0 1.227180 2.105776 -0.131241 4 6 0 1.458620 -0.020242 -0.288459 5 1 0 1.923471 0.070713 -1.254702 6 6 0 1.445183 -1.184952 0.324990 7 1 0 0.978183 -1.315179 1.281317 8 1 0 1.897425 -2.059375 -0.104338 9 6 0 -1.445162 -1.184977 -0.324990 10 1 0 -0.978160 -1.315196 -1.281317 11 1 0 -1.897388 -2.059409 0.104338 12 6 0 -1.458620 -0.020268 0.288459 13 1 0 -1.923473 0.070679 1.254701 14 6 0 -0.748954 1.202982 -0.232395 15 1 0 -0.776825 1.224672 -1.315656 16 1 0 -1.227217 2.105754 0.131242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752904 0.000000 4 C 1.507069 2.141939 2.144350 0.000000 5 H 2.207501 3.041914 2.426616 1.076096 0.000000 6 C 2.489102 2.689703 3.329349 1.316453 2.073856 7 H 2.737516 2.548066 3.709481 2.090904 3.040667 8 H 3.474980 3.749297 4.218819 2.093923 2.421010 9 C 3.290462 3.665422 4.243584 3.128881 3.713329 10 H 3.408146 4.034248 4.229568 2.932673 3.215729 11 H 4.202700 4.404981 5.212215 3.946553 4.580761 12 C 2.524441 2.757201 3.451048 2.973739 3.718624 13 H 3.077174 2.937164 3.998634 3.718624 4.593047 14 C 1.568341 2.173676 2.174942 2.524441 3.077174 15 H 2.173676 3.055742 2.489019 2.757201 2.937164 16 H 2.174942 2.489019 2.468393 3.451048 3.998634 6 7 8 9 10 6 C 0.000000 7 H 1.072199 0.000000 8 H 1.073993 1.821778 0.000000 9 C 2.962527 2.910288 3.462101 0.000000 10 H 2.910288 3.224031 3.195007 1.072199 0.000000 11 H 3.462101 3.195007 3.800546 1.073993 1.821778 12 C 3.128881 2.932673 3.946553 1.316453 2.090904 13 H 3.713329 3.215730 4.580761 2.073856 3.040667 14 C 3.290463 3.408147 4.202701 2.489102 2.737516 15 H 3.665423 4.034249 4.404982 2.689703 2.548066 16 H 4.243584 4.229568 5.212215 3.329349 3.709481 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421010 1.076096 0.000000 14 C 3.474980 1.507069 2.207501 0.000000 15 H 3.749297 2.141939 3.041914 1.083836 0.000000 16 H 4.218819 2.144350 2.426616 1.084419 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731154 3.3380607 2.2151320 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7139453358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682957573 A.U. after 10 cycles Convg = 0.6121D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.26D-07 5.51D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.00D-10 4.84D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.45D-12 3.27D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554040 -0.001301682 0.001095522 2 1 -0.000172988 -0.000267507 0.000078504 3 1 -0.000063025 -0.000042290 0.000298748 4 6 0.002313273 0.000487685 0.000231557 5 1 0.000144323 0.000219442 0.000024311 6 6 0.007949925 0.000709692 0.000306632 7 1 0.000724666 -0.000114562 0.000018386 8 1 0.000971523 0.000309328 0.000063578 9 6 -0.007949945 0.000709542 -0.000306632 10 1 -0.000724667 -0.000114576 -0.000018384 11 1 -0.000971528 0.000309316 -0.000063580 12 6 -0.002313277 0.000487637 -0.000231560 13 1 -0.000144329 0.000219439 -0.000024309 14 6 0.000554070 -0.001301673 -0.001095525 15 1 0.000172994 -0.000267506 -0.000078501 16 1 0.000063023 -0.000042285 -0.000298746 ------------------------------------------------------------------- Cartesian Forces: Max 0.007949945 RMS 0.001761837 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65588 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746876 1.198282 0.236525 2 1 0 0.769118 1.213030 1.320091 3 1 0 1.224930 2.104826 -0.118261 4 6 0 1.466563 -0.018081 -0.287752 5 1 0 1.929062 0.079961 -1.254495 6 6 0 1.472811 -1.182551 0.326120 7 1 0 1.008172 -1.319842 1.282856 8 1 0 1.938635 -2.049552 -0.103601 9 6 0 -1.472790 -1.182577 -0.326120 10 1 0 -1.008148 -1.319859 -1.282857 11 1 0 -1.938598 -2.049586 0.103601 12 6 0 -1.466563 -0.018107 0.287752 13 1 0 -1.929064 0.079926 1.254495 14 6 0 -0.746897 1.198269 -0.236525 15 1 0 -0.769139 1.213017 -1.320090 16 1 0 -1.224967 2.104804 0.118262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083894 0.000000 3 H 1.084541 1.752689 0.000000 4 C 1.507433 2.141780 2.143326 0.000000 5 H 2.207113 3.042665 2.426295 1.076155 0.000000 6 C 2.490658 2.687373 3.326525 1.316385 2.073751 7 H 2.739349 2.544401 3.706543 2.090817 3.040664 8 H 3.476263 3.746880 4.215263 2.093714 2.420635 9 C 3.303329 3.670844 4.257689 3.161854 3.745461 10 H 3.424860 4.043456 4.251045 2.968005 3.253844 11 H 4.216408 4.410923 5.226497 3.984382 4.619328 12 C 2.526171 2.753123 3.451930 2.989052 3.730738 13 H 3.073700 2.927184 3.991535 3.730739 4.602191 14 C 1.566887 2.172918 2.173461 2.526171 3.073700 15 H 2.172918 3.055616 2.493196 2.753124 2.927184 16 H 2.173461 2.493196 2.461288 3.451930 3.991535 6 7 8 9 10 6 C 0.000000 7 H 1.072420 0.000000 8 H 1.073938 1.822225 0.000000 9 C 3.016950 2.960206 3.526894 0.000000 10 H 2.960206 3.263193 3.256781 1.072420 0.000000 11 H 3.526894 3.256781 3.882766 1.073938 1.822225 12 C 3.161855 2.968006 3.984382 1.316385 2.090817 13 H 3.745462 3.253845 4.619328 2.073751 3.040664 14 C 3.303329 3.424861 4.216408 2.490658 2.739349 15 H 3.670844 4.043456 4.410923 2.687373 2.544401 16 H 4.257689 4.251046 5.226497 3.326525 3.706543 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420635 1.076155 0.000000 14 C 3.476263 1.507433 2.207113 0.000000 15 H 3.746880 2.141780 3.042665 1.083894 0.000000 16 H 4.215263 2.143326 2.426295 1.084541 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937193 3.2743961 2.1924508 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2196088353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684128953 A.U. after 10 cycles Convg = 0.5585D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.97D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.18D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.25D-07 5.55D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.91D-10 4.82D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.41D-12 3.23D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509022 -0.001211517 0.001129218 2 1 -0.000172832 -0.000259658 0.000072783 3 1 -0.000059615 -0.000045346 0.000300666 4 6 0.002003027 0.000449635 0.000253771 5 1 0.000095135 0.000195281 0.000016809 6 6 0.006942278 0.000689896 0.000173276 7 1 0.000666927 -0.000094945 0.000017644 8 1 0.000822560 0.000276746 0.000026764 9 6 -0.006942295 0.000689766 -0.000173277 10 1 -0.000666929 -0.000094958 -0.000017641 11 1 -0.000822563 0.000276736 -0.000026766 12 6 -0.002003031 0.000449592 -0.000253775 13 1 -0.000095141 0.000195279 -0.000016806 14 6 0.000509049 -0.001211508 -0.001129221 15 1 0.000172838 -0.000259657 -0.000072781 16 1 0.000059615 -0.000045342 -0.000300665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942295 RMS 0.001546987 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97021 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744704 1.193302 0.241284 2 1 0 0.760438 1.200278 1.325095 3 1 0 1.222678 2.103819 -0.103654 4 6 0 1.474307 -0.015790 -0.286887 5 1 0 1.933151 0.089354 -1.254694 6 6 0 1.500246 -1.179962 0.326915 7 1 0 1.039439 -1.324332 1.284700 8 1 0 1.978410 -2.039492 -0.104128 9 6 0 -1.500225 -1.179988 -0.326916 10 1 0 -1.039415 -1.324350 -1.284701 11 1 0 -1.978374 -2.039527 0.104128 12 6 0 -1.474307 -0.015816 0.286887 13 1 0 -1.933153 0.089320 1.254694 14 6 0 -0.744725 1.193288 -0.241283 15 1 0 -0.760460 1.200265 -1.325095 16 1 0 -1.222715 2.103797 0.103655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083949 0.000000 3 H 1.084658 1.752534 0.000000 4 C 1.507709 2.141709 2.142343 0.000000 5 H 2.206594 3.043801 2.426465 1.076218 0.000000 6 C 2.492099 2.684999 3.323499 1.316329 2.073659 7 H 2.741179 2.540301 3.703150 2.090760 3.040683 8 H 3.477398 3.744629 4.211669 2.093535 2.420297 9 C 3.315880 3.674970 4.271701 3.194495 3.776252 10 H 3.442423 4.052685 4.273672 3.004456 3.291749 11 H 4.229083 4.414543 5.239964 4.021120 4.656024 12 C 2.527460 2.747880 3.452405 3.003920 3.741431 13 H 3.068663 2.914553 3.982786 3.741431 4.609267 14 C 1.565653 2.172351 2.172253 2.527460 3.068663 15 H 2.172351 3.055592 2.498232 2.747881 2.914553 16 H 2.172253 2.498232 2.454165 3.452405 3.982786 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073886 1.822626 0.000000 9 C 3.070883 3.011318 3.590165 0.000000 10 H 3.011317 3.305065 3.318501 1.072631 0.000000 11 H 3.590165 3.318501 3.962261 1.073886 1.822626 12 C 3.194495 3.004456 4.021120 1.316329 2.090760 13 H 3.776252 3.291749 4.656025 2.073659 3.040683 14 C 3.315880 3.442423 4.229083 2.492099 2.741179 15 H 3.674971 4.052685 4.414544 2.684999 2.540301 16 H 4.271701 4.273672 5.239964 3.323499 3.703150 11 12 13 14 15 11 H 0.000000 12 C 2.093535 0.000000 13 H 2.420297 1.076218 0.000000 14 C 3.477398 1.507709 2.206594 0.000000 15 H 3.744629 2.141709 3.043801 1.083949 0.000000 16 H 4.211669 2.142343 2.426465 1.084658 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156336 3.2129971 2.1705303 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7478147446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685159035 A.U. after 10 cycles Convg = 0.4770D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.95D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.23D-07 5.59D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.83D-10 4.81D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.40D-12 3.18D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472526 -0.001114729 0.001131249 2 1 -0.000169110 -0.000248493 0.000063215 3 1 -0.000057242 -0.000049588 0.000296599 4 6 0.001707251 0.000402616 0.000268105 5 1 0.000052977 0.000171235 0.000012603 6 6 0.006055677 0.000667975 0.000078018 7 1 0.000611991 -0.000076784 0.000014849 8 1 0.000696568 0.000247846 -0.000000165 9 6 -0.006055693 0.000667862 -0.000078018 10 1 -0.000611993 -0.000076795 -0.000014846 11 1 -0.000696571 0.000247838 0.000000162 12 6 -0.001707254 0.000402578 -0.000268109 13 1 -0.000052984 0.000171234 -0.000012598 14 6 0.000472551 -0.001114719 -0.001131252 15 1 0.000169115 -0.000248492 -0.000063213 16 1 0.000057242 -0.000049584 -0.000296598 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055693 RMS 0.001356550 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28455 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742398 1.188085 0.246610 2 1 0 0.750847 1.186524 1.330576 3 1 0 1.220415 2.102714 -0.087567 4 6 0 1.481755 -0.013409 -0.285871 5 1 0 1.935681 0.098783 -1.255278 6 6 0 1.527480 -1.177176 0.327435 7 1 0 1.071909 -1.328592 1.286859 8 1 0 2.016855 -2.029206 -0.105796 9 6 0 -1.527459 -1.177203 -0.327436 10 1 0 -1.071885 -1.328611 -1.286860 11 1 0 -2.016819 -2.029242 0.105795 12 6 0 -1.481755 -0.013435 0.285871 13 1 0 -1.935683 0.098748 1.255278 14 6 0 -0.742419 1.188072 -0.246610 15 1 0 -0.750868 1.186511 -1.330575 16 1 0 -1.220452 2.102693 0.087568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752435 0.000000 4 C 1.507903 2.141720 2.141401 0.000000 5 H 2.205940 3.045268 2.427117 1.076284 0.000000 6 C 2.493460 2.682634 3.320270 1.316278 2.073567 7 H 2.743056 2.535902 3.699320 2.090732 3.040718 8 H 3.478418 3.742574 4.208018 2.093370 2.419966 9 C 3.328117 3.677891 4.285581 3.226688 3.805571 10 H 3.460767 4.061923 4.297317 3.041844 3.329250 11 H 4.240790 4.416017 5.252631 4.056724 4.690764 12 C 2.528250 2.741500 3.452429 3.018159 3.750548 13 H 3.062056 2.899374 3.972414 3.750548 4.614148 14 C 1.564592 2.171948 2.171309 2.528250 3.062056 15 H 2.171948 3.055630 2.504087 2.741500 2.899374 16 H 2.171309 2.504087 2.447142 3.452429 3.972414 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822984 0.000000 9 C 3.124341 3.063589 3.652013 0.000000 10 H 3.063589 3.349609 3.380246 1.072831 0.000000 11 H 3.652013 3.380246 4.039220 1.073840 1.822984 12 C 3.226688 3.041844 4.056724 1.316278 2.090732 13 H 3.805572 3.329250 4.690765 2.073567 3.040718 14 C 3.328117 3.460767 4.240790 2.493460 2.743056 15 H 3.677891 4.061923 4.416017 2.682634 2.535902 16 H 4.285581 4.297317 5.252631 3.320270 3.699320 11 12 13 14 15 11 H 0.000000 12 C 2.093370 0.000000 13 H 2.419966 1.076284 0.000000 14 C 3.478418 1.507903 2.205940 0.000000 15 H 3.742574 2.141720 3.045268 1.084000 0.000000 16 H 4.208018 2.141401 2.427117 1.084768 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387961 3.1539097 2.1494021 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2993912315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686064244 A.U. after 9 cycles Convg = 0.8021D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.96D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-05 8.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.22D-07 5.63D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.74D-10 4.81D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.41D-12 3.12D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438146 -0.001015469 0.001100435 2 1 -0.000161374 -0.000233875 0.000050533 3 1 -0.000055851 -0.000054471 0.000285973 4 6 0.001439531 0.000348355 0.000274706 5 1 0.000018972 0.000147448 0.000011478 6 6 0.005275361 0.000645343 0.000015412 7 1 0.000559267 -0.000059682 0.000010314 8 1 0.000590113 0.000222415 -0.000018023 9 6 -0.005275377 0.000645243 -0.000015412 10 1 -0.000559269 -0.000059692 -0.000010311 11 1 -0.000590113 0.000222411 0.000018019 12 6 -0.001439534 0.000348322 -0.000274708 13 1 -0.000018977 0.000147448 -0.000011475 14 6 0.000438171 -0.001015456 -0.001100438 15 1 0.000161378 -0.000233874 -0.000050532 16 1 0.000055849 -0.000054467 -0.000285972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275377 RMS 0.001187736 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59887 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739961 1.182660 0.252402 2 1 0 0.740500 1.171919 1.336395 3 1 0 1.218117 2.101465 -0.070259 4 6 0 1.488865 -0.010983 -0.284715 5 1 0 1.936705 0.108119 -1.256203 6 6 0 1.554523 -1.174180 0.327754 7 1 0 1.105475 -1.332543 1.289338 8 1 0 2.054115 -2.018697 -0.108411 9 6 0 -1.554502 -1.174207 -0.327755 10 1 0 -1.105451 -1.332562 -1.289339 11 1 0 -2.054079 -2.018734 0.108410 12 6 0 -1.488865 -0.011009 0.284715 13 1 0 -1.936707 0.108084 1.256203 14 6 0 -0.739982 1.182647 -0.252401 15 1 0 -0.740520 1.171906 -1.336395 16 1 0 -1.218154 2.101444 0.070259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084872 1.752384 0.000000 4 C 1.508024 2.141800 2.140499 0.000000 5 H 2.205159 3.046989 2.428222 1.076353 0.000000 6 C 2.494771 2.680330 3.316841 1.316228 2.073469 7 H 2.745011 2.531354 3.695079 2.090730 3.040762 8 H 3.479350 3.740733 4.204294 2.093205 2.419619 9 C 3.340054 3.679774 4.299273 3.258377 3.833393 10 H 3.479778 4.071172 4.321767 3.079987 3.366211 11 H 4.251625 4.415641 5.264526 4.091218 4.723561 12 C 2.528548 2.734121 3.452000 3.031687 3.758078 13 H 3.053994 2.881946 3.960554 3.758078 4.616872 14 C 1.563668 2.171685 2.170611 2.528548 3.053994 15 H 2.171685 3.055688 2.510665 2.734121 2.881946 16 H 2.170611 2.510665 2.440320 3.452000 3.960554 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823301 0.000000 9 C 3.177377 3.116976 3.712599 0.000000 10 H 3.116976 3.396730 3.442126 1.073017 0.000000 11 H 3.712599 3.442126 4.113912 1.073798 1.823301 12 C 3.258378 3.079987 4.091218 1.316228 2.090730 13 H 3.833393 3.366212 4.723562 2.073469 3.040762 14 C 3.340054 3.479778 4.251625 2.494771 2.745011 15 H 3.679774 4.071172 4.415641 2.680330 2.531354 16 H 4.299273 4.321767 5.264526 3.316841 3.695079 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419619 1.076353 0.000000 14 C 3.479350 1.508024 2.205159 0.000000 15 H 3.740733 2.141800 3.046989 1.084047 0.000000 16 H 4.204294 2.140499 2.428222 1.084872 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631933 3.0970457 2.1290399 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8737583629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686858403 A.U. after 9 cycles Convg = 0.6161D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.92D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.09D-05 8.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.20D-07 5.66D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.66D-10 4.81D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.43D-12 3.08D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401657 -0.000916543 0.001037867 2 1 -0.000149616 -0.000215911 0.000035957 3 1 -0.000055077 -0.000059233 0.000268702 4 6 0.001206908 0.000288598 0.000273599 5 1 -0.000006596 0.000124065 0.000012829 6 6 0.004587353 0.000622506 -0.000019476 7 1 0.000508267 -0.000043470 0.000004696 8 1 0.000500050 0.000200044 -0.000027833 9 6 -0.004587368 0.000622417 0.000019476 10 1 -0.000508269 -0.000043478 -0.000004693 11 1 -0.000500051 0.000200041 0.000027829 12 6 -0.001206911 0.000288569 -0.000273601 13 1 0.000006590 0.000124066 -0.000012825 14 6 0.000401681 -0.000916530 -0.001037869 15 1 0.000149619 -0.000215911 -0.000035957 16 1 0.000055075 -0.000059230 -0.000268701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587368 RMS 0.001037641 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91322 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737416 1.177050 0.258518 2 1 0 0.729625 1.156665 1.342387 3 1 0 1.215749 2.100023 -0.052085 4 6 0 1.495640 -0.008567 -0.283441 5 1 0 1.936367 0.117217 -1.257415 6 6 0 1.581410 -1.170953 0.327969 7 1 0 1.140025 -1.336080 1.292150 8 1 0 2.090382 -2.007963 -0.111717 9 6 0 -1.581389 -1.170980 -0.327969 10 1 0 -1.140001 -1.336100 -1.292150 11 1 0 -2.090346 -2.008000 0.111716 12 6 0 -1.495640 -0.008593 0.283441 13 1 0 -1.936369 0.117182 1.257415 14 6 0 -0.737437 1.177037 -0.258518 15 1 0 -0.729645 1.156653 -1.342386 16 1 0 -1.215786 2.100001 0.052086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084968 1.752368 0.000000 4 C 1.508082 2.141930 2.139630 0.000000 5 H 2.204265 3.048877 2.429739 1.076423 0.000000 6 C 2.496050 2.678131 3.313220 1.316176 2.073359 7 H 2.747055 2.526803 3.690461 2.090751 3.040808 8 H 3.480215 3.739110 4.200486 2.093034 2.419242 9 C 3.351727 3.680871 4.312720 3.289574 3.859784 10 H 3.499314 4.080461 4.346753 3.118725 3.402555 11 H 4.261729 4.413829 5.275694 4.124704 4.754523 12 C 2.528421 2.725985 3.451155 3.044522 3.764138 13 H 3.044707 2.862738 3.947442 3.764139 4.617625 14 C 1.562856 2.171539 2.170127 2.528421 3.044707 15 H 2.171539 3.055728 2.517813 2.725985 2.862738 16 H 2.170127 2.517813 2.433766 3.451155 3.947442 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823581 0.000000 9 C 3.230101 3.171457 3.772162 0.000000 10 H 3.171457 3.446321 3.504312 1.073188 0.000000 11 H 3.772162 3.504312 4.186695 1.073761 1.823581 12 C 3.289574 3.118725 4.124704 1.316176 2.090751 13 H 3.859784 3.402555 4.754523 2.073359 3.040808 14 C 3.351727 3.499314 4.261729 2.496050 2.747055 15 H 3.680871 4.080462 4.413829 2.678131 2.526803 16 H 4.312720 4.346753 5.275694 3.313220 3.690461 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419242 1.076423 0.000000 14 C 3.480215 1.508082 2.204265 0.000000 15 H 3.739110 2.141930 3.048877 1.084088 0.000000 16 H 4.200486 2.139630 2.429739 1.084968 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888603 3.0421863 2.1093581 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4688359141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687553040 A.U. after 9 cycles Convg = 0.5266D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.06D-05 8.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-07 5.70D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.58D-10 4.82D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.44D-12 3.00D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360905 -0.000819842 0.000947135 2 1 -0.000134252 -0.000195045 0.000020985 3 1 -0.000054333 -0.000063064 0.000245292 4 6 0.001010572 0.000224818 0.000265076 5 1 -0.000024087 0.000101253 0.000015755 6 6 0.003978452 0.000599769 -0.000031420 7 1 0.000458695 -0.000028109 -0.000001192 8 1 0.000423490 0.000180266 -0.000030867 9 6 -0.003978466 0.000599691 0.000031420 10 1 -0.000458696 -0.000028117 0.000001194 11 1 -0.000423490 0.000180266 0.000030864 12 6 -0.001010576 0.000224792 -0.000265077 13 1 0.000024083 0.000101254 -0.000015752 14 6 0.000360927 -0.000819827 -0.000947135 15 1 0.000134255 -0.000195045 -0.000020984 16 1 0.000054331 -0.000063061 -0.000245293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978466 RMS 0.000903442 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22758 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734807 1.171277 0.264790 2 1 0 0.718505 1.141002 1.348368 3 1 0 1.213279 2.098339 -0.033482 4 6 0 1.502119 -0.006223 -0.282081 5 1 0 1.934863 0.125907 -1.258869 6 6 0 1.608198 -1.167466 0.328195 7 1 0 1.175459 -1.339069 1.295332 8 1 0 2.125868 -1.996999 -0.115407 9 6 0 -1.608177 -1.167494 -0.328195 10 1 0 -1.175435 -1.339089 -1.295333 11 1 0 -2.125833 -1.997036 0.115406 12 6 0 -1.502119 -0.006249 0.282081 13 1 0 -1.934865 0.125873 1.258869 14 6 0 -0.734827 1.171264 -0.264790 15 1 0 -0.718525 1.140989 -1.348367 16 1 0 -1.213316 2.098318 0.033483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085056 1.752371 0.000000 4 C 1.508092 2.142087 2.138787 0.000000 5 H 2.203286 3.050840 2.431613 1.076494 0.000000 6 C 2.497308 2.676065 3.309419 1.316121 2.073233 7 H 2.749186 2.522373 3.685505 2.090794 3.040854 8 H 3.481030 3.737693 4.196585 2.092853 2.418826 9 C 3.363191 3.681503 4.325868 3.320334 3.884864 10 H 3.519225 4.089866 4.371971 3.157927 3.438240 11 H 4.271274 4.411092 5.286202 4.157327 4.783803 12 C 2.527984 2.717411 3.449965 3.056751 3.768930 13 H 3.034503 2.842335 3.933396 3.768930 4.616686 14 C 1.562139 2.171490 2.169813 2.527984 3.034503 15 H 2.171490 3.055722 2.525333 2.717411 2.842335 16 H 2.169813 2.525333 2.427518 3.449965 3.933396 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823824 0.000000 9 C 3.282669 3.227058 3.830986 0.000000 10 H 3.227058 3.498320 3.567026 1.073343 0.000000 11 H 3.830986 3.567026 4.257962 1.073727 1.823824 12 C 3.320334 3.157927 4.157327 1.316121 2.090794 13 H 3.884864 3.438240 4.783803 2.073233 3.040854 14 C 3.363191 3.519225 4.271274 2.497308 2.749186 15 H 3.681503 4.089867 4.411092 2.676066 2.522374 16 H 4.325868 4.371971 5.286202 3.309419 3.685505 11 12 13 14 15 11 H 0.000000 12 C 2.092853 0.000000 13 H 2.418826 1.076494 0.000000 14 C 3.481030 1.508092 2.203286 0.000000 15 H 3.737694 2.142087 3.050840 1.084123 0.000000 16 H 4.196585 2.138787 2.431613 1.085056 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): 4.8158689 2.9890361 2.0902332 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0815099658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688157561 A.U. after 9 cycles Convg = 0.5080D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.87D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.03D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.17D-07 5.72D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.51D-10 4.83D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.45D-12 2.93D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315441 -0.000726403 0.000834301 2 1 -0.000116121 -0.000171980 0.000007173 3 1 -0.000052967 -0.000065190 0.000216835 4 6 0.000847199 0.000158514 0.000249726 5 1 -0.000034738 0.000079097 0.000019218 6 6 0.003437238 0.000577098 -0.000024940 7 1 0.000410278 -0.000013439 -0.000006707 8 1 0.000357979 0.000162343 -0.000028684 9 6 -0.003437252 0.000577030 0.000024940 10 1 -0.000410280 -0.000013446 0.000006709 11 1 -0.000357978 0.000162343 0.000028681 12 6 -0.000847202 0.000158491 -0.000249727 13 1 0.000034734 0.000079098 -0.000019215 14 6 0.000315462 -0.000726389 -0.000834301 15 1 0.000116123 -0.000171980 -0.000007171 16 1 0.000052965 -0.000065187 -0.000216837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437252 RMS 0.000782774 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54195 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732191 1.165359 0.271028 2 1 0 0.707463 1.125194 1.354153 3 1 0 1.210685 2.096373 -0.014939 4 6 0 1.508355 -0.004024 -0.280680 5 1 0 1.932387 0.133988 -1.260546 6 6 0 1.634961 -1.163682 0.328571 7 1 0 1.211704 -1.341334 1.298962 8 1 0 2.160789 -1.985808 -0.119133 9 6 0 -1.634940 -1.163711 -0.328572 10 1 0 -1.211681 -1.341356 -1.298963 11 1 0 -2.160754 -1.985846 0.119132 12 6 0 -1.508355 -0.004050 0.280680 13 1 0 -1.932389 0.133953 1.260546 14 6 0 -0.732212 1.165346 -0.271028 15 1 0 -0.707483 1.125182 -1.354153 16 1 0 -1.210722 2.096351 0.014940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142251 2.137964 0.000000 5 H 2.202253 3.052799 2.433792 1.076563 0.000000 6 C 2.498547 2.674140 3.305445 1.316063 2.073090 7 H 2.751380 2.518148 3.680240 2.090854 3.040895 8 H 3.481805 3.736450 4.192583 2.092662 2.418373 9 C 3.374521 3.682051 4.338674 3.350743 3.908762 10 H 3.539368 4.099512 4.397107 3.197492 3.473222 11 H 4.280455 4.408006 5.296139 4.189252 4.811549 12 C 2.527382 2.708762 3.448529 3.068496 3.772683 13 H 3.023728 2.821372 3.918784 3.772683 4.614369 14 C 1.561506 2.171517 2.169618 2.527382 3.023728 15 H 2.171517 3.055649 2.532997 2.708762 2.821372 16 H 2.169618 2.532997 2.421592 3.448529 3.918784 6 7 8 9 10 6 C 0.000000 7 H 1.073483 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.335280 3.283870 3.889379 0.000000 10 H 3.283870 3.552747 3.630546 1.073483 0.000000 11 H 3.889379 3.630547 4.328106 1.073697 1.824034 12 C 3.350743 3.197492 4.189252 1.316063 2.090854 13 H 3.908762 3.473222 4.811550 2.073090 3.040895 14 C 3.374522 3.539368 4.280455 2.498547 2.751380 15 H 3.682051 4.099513 4.408006 2.674140 2.518148 16 H 4.338674 4.397107 5.296139 3.305445 3.680240 11 12 13 14 15 11 H 0.000000 12 C 2.092662 0.000000 13 H 2.418373 1.076563 0.000000 14 C 3.481805 1.508068 2.202253 0.000000 15 H 3.736450 2.142251 3.052799 1.084151 0.000000 16 H 4.192583 2.137964 2.433792 1.085136 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): 4.8443168 2.9372625 2.0715221 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7080417287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688679960 A.U. after 9 cycles Convg = 0.5308D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.00D-05 8.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.15D-07 5.75D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.45D-10 4.84D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.46D-12 2.85D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266261 -0.000636902 0.000707148 2 1 -0.000096378 -0.000147661 -0.000004158 3 1 -0.000050410 -0.000065054 0.000184922 4 6 0.000711000 0.000091000 0.000228617 5 1 -0.000040238 0.000057695 0.000022395 6 6 0.002952972 0.000554806 -0.000004878 7 1 0.000363567 0.000000556 -0.000011140 8 1 0.000301509 0.000145595 -0.000022928 9 6 -0.002952985 0.000554746 0.000004878 10 1 -0.000363570 0.000000550 0.000011142 11 1 -0.000301507 0.000145596 0.000022925 12 6 -0.000711002 0.000090978 -0.000228619 13 1 0.000040235 0.000057696 -0.000022393 14 6 0.000266280 -0.000636889 -0.000707148 15 1 0.000096380 -0.000147661 0.000004159 16 1 0.000050409 -0.000065051 -0.000184925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952985 RMS 0.000673703 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85629 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729639 1.159319 0.277036 2 1 0 0.696844 1.109525 1.359569 3 1 0 1.207972 2.094090 0.003022 4 6 0 1.514391 -0.002056 -0.279295 5 1 0 1.929066 0.141204 -1.262481 6 6 0 1.661775 -1.159555 0.329262 7 1 0 1.248748 -1.342648 1.303182 8 1 0 2.195319 -1.974408 -0.122523 9 6 0 -1.661754 -1.159585 -0.329262 10 1 0 -1.248724 -1.342670 -1.303182 11 1 0 -2.195284 -1.974447 0.122522 12 6 0 -1.514391 -0.002083 0.279295 13 1 0 -1.929069 0.141170 1.262481 14 6 0 -0.729660 1.159307 -0.277036 15 1 0 -0.696863 1.109514 -1.359569 16 1 0 -1.208009 2.094069 -0.003022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085211 1.752381 0.000000 4 C 1.508022 2.142398 2.137153 0.000000 5 H 2.201203 3.054695 2.436235 1.076631 0.000000 6 C 2.499757 2.672331 3.301300 1.316005 2.072937 7 H 2.753596 2.514147 3.674677 2.090930 3.040934 8 H 3.482544 3.735328 4.188472 2.092466 2.417894 9 C 3.385805 3.682933 4.351108 3.380868 3.931531 10 H 3.559630 4.109592 4.421860 3.237344 3.507405 11 H 4.289469 4.405176 5.305604 4.220601 4.837818 12 C 2.526763 2.700412 3.446959 3.079861 3.775579 13 H 3.012716 2.800456 3.903993 3.775579 4.610926 14 C 1.560945 2.171604 2.169486 2.526763 3.012716 15 H 2.171604 3.055508 2.540560 2.700412 2.800456 16 H 2.169486 2.540560 2.415988 3.446959 3.903993 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824213 0.000000 9 C 3.388141 3.342067 3.947618 0.000000 10 H 3.342067 3.609779 3.695197 1.073608 0.000000 11 H 3.947618 3.695197 4.397435 1.073669 1.824213 12 C 3.380868 3.237344 4.220601 1.316005 2.090930 13 H 3.931532 3.507406 4.837818 2.072937 3.040934 14 C 3.385805 3.559630 4.289469 2.499757 2.753596 15 H 3.682933 4.109592 4.405176 2.672331 2.514147 16 H 4.351108 4.421860 5.305604 3.301300 3.674677 11 12 13 14 15 11 H 0.000000 12 C 2.092466 0.000000 13 H 2.417894 1.076631 0.000000 14 C 3.482544 1.508022 2.201203 0.000000 15 H 3.735328 2.142398 3.054695 1.084174 0.000000 16 H 4.188472 2.137153 2.436234 1.085211 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743036 2.8865676 2.0530966 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3448577897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689127344 A.U. after 9 cycles Convg = 0.6701D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.82D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.97D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.13D-07 5.76D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.40D-10 4.84D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-12 2.77D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215445 -0.000551585 0.000574308 2 1 -0.000076314 -0.000123099 -0.000012102 3 1 -0.000046289 -0.000062377 0.000151431 4 6 0.000594973 0.000023518 0.000203269 5 1 -0.000042570 0.000037046 0.000024944 6 6 0.002517737 0.000533172 0.000024123 7 1 0.000319244 0.000013949 -0.000014376 8 1 0.000252304 0.000129404 -0.000015279 9 6 -0.002517749 0.000533121 -0.000024123 10 1 -0.000319246 0.000013944 0.000014378 11 1 -0.000252302 0.000129407 0.000015276 12 6 -0.000594974 0.000023498 -0.000203271 13 1 0.000042567 0.000037047 -0.000024941 14 6 0.000215463 -0.000551573 -0.000574307 15 1 0.000076315 -0.000123099 0.000012104 16 1 0.000046287 -0.000062373 -0.000151434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517749 RMS 0.000575075 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17065 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727229 1.153191 0.282617 2 1 0 0.686999 1.094296 1.364460 3 1 0 1.205177 2.091468 0.019867 4 6 0 1.520228 -0.000425 -0.277998 5 1 0 1.924891 0.147227 -1.264771 6 6 0 1.688709 -1.155030 0.330458 7 1 0 1.286663 -1.342711 1.308217 8 1 0 2.229562 -1.962846 -0.125194 9 6 0 -1.688689 -1.155060 -0.330459 10 1 0 -1.286639 -1.342733 -1.308218 11 1 0 -2.229527 -1.962886 0.125193 12 6 0 -1.520228 -0.000452 0.277998 13 1 0 -1.924894 0.147193 1.264771 14 6 0 -0.727249 1.153179 -0.282616 15 1 0 -0.687019 1.094285 -1.364459 16 1 0 -1.205214 2.091446 -0.019866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084192 0.000000 3 H 1.085281 1.752366 0.000000 4 C 1.507968 2.142510 2.136351 0.000000 5 H 2.200174 3.056496 2.438925 1.076696 0.000000 6 C 2.500924 2.670590 3.296971 1.315947 2.072779 7 H 2.755785 2.510332 3.668797 2.091019 3.040973 8 H 3.483246 3.734258 4.184240 2.092271 2.417410 9 C 3.397138 3.684596 4.363156 3.410731 3.953082 10 H 3.579952 4.120384 4.445975 3.277446 3.540593 11 H 4.298502 4.403211 5.314703 4.251409 4.862486 12 C 2.526258 2.692718 3.445373 3.090875 3.777670 13 H 3.001736 2.780095 3.889387 3.777670 4.606455 14 C 1.560447 2.171733 2.169367 2.526258 3.001736 15 H 2.171733 3.055311 2.547771 2.692718 2.780095 16 H 2.169367 2.547771 2.410719 3.445373 3.889387 6 7 8 9 10 6 C 0.000000 7 H 1.073722 0.000000 8 H 1.073642 1.824361 0.000000 9 C 3.441458 3.401939 4.005913 0.000000 10 H 3.401939 3.669825 3.761350 1.073722 0.000000 11 H 4.005913 3.761350 4.466113 1.073642 1.824361 12 C 3.410731 3.277446 4.251409 1.315947 2.091019 13 H 3.953082 3.540593 4.862486 2.072779 3.040973 14 C 3.397138 3.579953 4.298503 2.500924 2.755785 15 H 3.684596 4.120385 4.403211 2.670590 2.510332 16 H 4.363156 4.445975 5.314703 3.296971 3.668797 11 12 13 14 15 11 H 0.000000 12 C 2.092271 0.000000 13 H 2.417410 1.076696 0.000000 14 C 3.483246 1.507968 2.200174 0.000000 15 H 3.734258 2.142510 3.056496 1.084192 0.000000 16 H 4.184240 2.136351 2.438925 1.085281 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059052 2.8367270 2.0348650 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9890321425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689506647 A.U. after 9 cycles Convg = 0.7978D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.80D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 5.77D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.35D-10 4.84D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-12 2.69D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165680 -0.000470808 0.000444123 2 1 -0.000057198 -0.000099253 -0.000016266 3 1 -0.000040494 -0.000057170 0.000118243 4 6 0.000492781 -0.000043469 0.000175860 5 1 -0.000043659 0.000017067 0.000027182 6 6 0.002125420 0.000513358 0.000057369 7 1 0.000278247 0.000026956 -0.000017077 8 1 0.000209253 0.000113344 -0.000007263 9 6 -0.002125432 0.000513316 -0.000057369 10 1 -0.000278250 0.000026951 0.000017079 11 1 -0.000209250 0.000113347 0.000007260 12 6 -0.000492781 -0.000043489 -0.000175863 13 1 0.000043656 0.000017069 -0.000027178 14 6 0.000165697 -0.000470797 -0.000444124 15 1 0.000057198 -0.000099254 0.000016268 16 1 0.000040492 -0.000057167 -0.000118245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125432 RMS 0.000486338 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48494 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725043 1.147028 0.287572 2 1 0 0.678287 1.079843 1.368685 3 1 0 1.202382 2.088492 0.035036 4 6 0 1.525802 0.000737 -0.276872 5 1 0 1.919667 0.151625 -1.267587 6 6 0 1.715792 -1.150044 0.332377 7 1 0 1.325589 -1.341137 1.314379 8 1 0 2.263490 -1.951211 -0.126759 9 6 0 -1.715771 -1.150074 -0.332377 10 1 0 -1.325565 -1.341161 -1.314380 11 1 0 -2.263456 -1.951251 0.126759 12 6 0 -1.525802 0.000710 0.276872 13 1 0 -1.919670 0.151590 1.267587 14 6 0 -0.725064 1.147016 -0.287572 15 1 0 -0.678307 1.079832 -1.368684 16 1 0 -1.202419 2.088471 -0.035035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084207 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507911 2.142571 2.135559 0.000000 5 H 2.199198 3.058192 2.441880 1.076760 0.000000 6 C 2.502025 2.668847 3.292433 1.315893 2.072629 7 H 2.757890 2.506611 3.662548 2.091122 3.041022 8 H 3.483902 3.733163 4.179872 2.092084 2.416944 9 C 3.408606 3.687500 4.374806 3.440239 3.973091 10 H 3.600324 4.132254 4.469224 3.317741 3.572412 11 H 4.307705 4.402700 5.323530 4.281548 4.885161 12 C 2.525959 2.686000 3.443880 3.101439 3.778808 13 H 2.990959 2.760662 3.875304 3.778808 4.600827 14 C 1.560001 2.171887 2.169217 2.525959 2.990959 15 H 2.171887 3.055083 2.554372 2.686000 2.760662 16 H 2.169217 2.554372 2.405822 3.443880 3.875304 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.495357 3.463840 4.064311 0.000000 10 H 3.463840 3.733496 3.829350 1.073827 0.000000 11 H 4.064311 3.829350 4.534039 1.073615 1.824480 12 C 3.440239 3.317741 4.281548 1.315893 2.091122 13 H 3.973091 3.572412 4.885161 2.072629 3.041022 14 C 3.408606 3.600324 4.307705 2.502025 2.757890 15 H 3.687500 4.132254 4.402700 2.668847 2.506611 16 H 4.374806 4.469224 5.323530 3.292433 3.662548 11 12 13 14 15 11 H 0.000000 12 C 2.092084 0.000000 13 H 2.416944 1.076760 0.000000 14 C 3.483902 1.507911 2.199198 0.000000 15 H 3.733163 2.142571 3.058192 1.084207 0.000000 16 H 4.179872 2.135559 2.441880 1.085348 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391216 2.7876819 2.0168137 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6392866992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689824760 A.U. after 9 cycles Convg = 0.9694D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.87D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.76D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.91D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-07 5.77D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.32D-10 4.84D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-12 2.62D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119670 -0.000394955 0.000323630 2 1 -0.000040096 -0.000076919 -0.000016712 3 1 -0.000033188 -0.000049660 0.000087001 4 6 0.000400336 -0.000109543 0.000148726 5 1 -0.000045031 -0.000002397 0.000030234 6 6 0.001772724 0.000496563 0.000090595 7 1 0.000241511 0.000039867 -0.000020646 8 1 0.000171761 0.000097064 -0.000000147 9 6 -0.001772735 0.000496528 -0.000090594 10 1 -0.000241514 0.000039862 0.000020649 11 1 -0.000171758 0.000097069 0.000000143 12 6 -0.000400335 -0.000109562 -0.000148730 13 1 0.000045028 -0.000002396 -0.000030230 14 6 0.000119688 -0.000394945 -0.000323632 15 1 0.000040096 -0.000076921 0.000016715 16 1 0.000033185 -0.000049656 -0.000087003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772735 RMS 0.000407632 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79924 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723167 1.140911 0.291708 2 1 0 0.671062 1.066549 1.372121 3 1 0 1.199715 2.085163 0.047950 4 6 0 1.530967 0.001267 -0.276009 5 1 0 1.912991 0.153849 -1.271161 6 6 0 1.743003 -1.144528 0.335256 7 1 0 1.365742 -1.337454 1.322057 8 1 0 2.296943 -1.939641 -0.126841 9 6 0 -1.742983 -1.144559 -0.335256 10 1 0 -1.365718 -1.337478 -1.322057 11 1 0 -2.296909 -1.939682 0.126841 12 6 0 -1.530967 0.001240 0.276009 13 1 0 -1.912994 0.153815 1.271161 14 6 0 -0.723187 1.140898 -0.291708 15 1 0 -0.671081 1.066538 -1.372121 16 1 0 -1.199752 2.085142 -0.047949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507857 2.142567 2.134783 0.000000 5 H 2.198302 3.059795 2.445156 1.076825 0.000000 6 C 2.503037 2.667023 3.287645 1.315845 2.072499 7 H 2.759858 2.502862 3.655848 2.091240 3.041093 8 H 3.484502 3.731964 4.175345 2.091911 2.416524 9 C 3.420285 3.692120 4.386048 3.469175 3.990981 10 H 3.620786 4.145650 4.491418 3.358161 3.602303 11 H 4.317185 4.404202 5.332164 4.310708 4.905154 12 C 2.525909 2.680537 3.442582 3.111297 3.778607 13 H 2.980441 2.742375 3.862034 3.778607 4.593644 14 C 1.559588 2.172046 2.168999 2.525909 2.980441 15 H 2.172046 3.054867 2.560093 2.680537 2.742375 16 H 2.168999 2.560093 2.401383 3.442582 3.862034 6 7 8 9 10 6 C 0.000000 7 H 1.073929 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.549886 3.528182 4.122693 0.000000 10 H 3.528182 3.801606 3.899516 1.073929 0.000000 11 H 4.122693 3.899516 4.600851 1.073587 1.824574 12 C 3.469176 3.358161 4.310708 1.315845 2.091240 13 H 3.990981 3.602303 4.905154 2.072499 3.041093 14 C 3.420285 3.620786 4.317185 2.503037 2.759858 15 H 3.692120 4.145650 4.404202 2.667023 2.502862 16 H 4.386048 4.491418 5.332164 3.287645 3.655848 11 12 13 14 15 11 H 0.000000 12 C 2.091911 0.000000 13 H 2.416524 1.076825 0.000000 14 C 3.484502 1.507857 2.198302 0.000000 15 H 3.731964 2.142567 3.059795 1.084222 0.000000 16 H 4.175345 2.134783 2.445156 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738563 2.7395343 1.9990083 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2960443957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690089149 A.U. after 10 cycles Convg = 0.1965D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.89D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-07 5.75D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.32D-10 4.82D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-12 2.54D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079612 -0.000324703 0.000217836 2 1 -0.000025703 -0.000056699 -0.000014092 3 1 -0.000024839 -0.000040367 0.000058966 4 6 0.000316810 -0.000174913 0.000124351 5 1 -0.000047730 -0.000021636 0.000036275 6 6 0.001458084 0.000484672 0.000120022 7 1 0.000209971 0.000053145 -0.000027577 8 1 0.000139631 0.000080518 0.000005282 9 6 -0.001458095 0.000484643 -0.000120021 10 1 -0.000209974 0.000053141 0.000027580 11 1 -0.000139627 0.000080524 -0.000005285 12 6 -0.000316809 -0.000174932 -0.000124355 13 1 0.000047726 -0.000021635 -0.000036270 14 6 0.000079629 -0.000324694 -0.000217839 15 1 0.000025702 -0.000056701 0.000014095 16 1 0.000024835 -0.000040362 -0.000058967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458095 RMS 0.000339639 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11348 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721684 1.134959 0.294830 2 1 0 0.665674 1.054869 1.374657 3 1 0 1.197347 2.081497 0.057993 4 6 0 1.535496 0.000976 -0.275495 5 1 0 1.904305 0.153253 -1.275740 6 6 0 1.770224 -1.138426 0.339330 7 1 0 1.407305 -1.331128 1.331650 8 1 0 2.329570 -1.928344 -0.125090 9 6 0 -1.770204 -1.138457 -0.339331 10 1 0 -1.407281 -1.331152 -1.331651 11 1 0 -2.329535 -1.928386 0.125089 12 6 0 -1.535496 0.000949 0.275495 13 1 0 -1.904308 0.153219 1.275740 14 6 0 -0.721704 1.134946 -0.294830 15 1 0 -0.665693 1.054858 -1.374657 16 1 0 -1.197384 2.081476 -0.057992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084241 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142495 2.134040 0.000000 5 H 2.197506 3.061327 2.448828 1.076893 0.000000 6 C 2.503936 2.665046 3.282566 1.315806 2.072405 7 H 2.761640 2.498969 3.648602 2.091375 3.041197 8 H 3.485033 3.730597 4.170644 2.091758 2.416173 9 C 3.432212 3.698910 4.396854 3.497147 4.005920 10 H 3.641378 4.161051 4.512357 3.398524 3.629489 11 H 4.326988 4.408232 5.340652 4.338361 4.921478 12 C 2.526106 2.676575 3.441572 3.120029 3.776475 13 H 2.970157 2.725356 3.849861 3.776475 4.584276 14 C 1.559188 2.172192 2.168686 2.526106 2.970157 15 H 2.172192 3.054712 2.564642 2.676575 2.725357 16 H 2.168686 2.564642 2.397538 3.441572 3.849861 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824646 0.000000 9 C 3.604887 3.595255 4.180666 0.000000 10 H 3.595255 3.874927 3.971962 1.074031 0.000000 11 H 4.180665 3.971962 4.665817 1.073557 1.824646 12 C 3.497147 3.398524 4.338361 1.315806 2.091375 13 H 4.005920 3.629489 4.921478 2.072405 3.041197 14 C 3.432212 3.641378 4.326988 2.503935 2.761640 15 H 3.698910 4.161051 4.408232 2.665047 2.498969 16 H 4.396854 4.512357 5.340652 3.282566 3.648602 11 12 13 14 15 11 H 0.000000 12 C 2.091758 0.000000 13 H 2.416173 1.076893 0.000000 14 C 3.485033 1.507806 2.197506 0.000000 15 H 3.730597 2.142495 3.061327 1.084241 0.000000 16 H 4.170645 2.134040 2.448828 1.085487 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): 5.0098423 2.6926221 1.9816191 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9620241280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690307668 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.83D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.69D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.87D-05 7.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-07 5.73D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.32D-10 4.80D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.46D-12 2.47D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046906 -0.000261010 0.000129646 2 1 -0.000014308 -0.000039067 -0.000009572 3 1 -0.000016238 -0.000030144 0.000035021 4 6 0.000244356 -0.000239018 0.000104505 5 1 -0.000052294 -0.000040848 0.000048230 6 6 0.001181505 0.000479026 0.000142992 7 1 0.000184524 0.000067210 -0.000040964 8 1 0.000112960 0.000063864 0.000008821 9 6 -0.001181515 0.000479005 -0.000142990 10 1 -0.000184527 0.000067205 0.000040968 11 1 -0.000112956 0.000063871 -0.000008825 12 6 -0.000244355 -0.000239038 -0.000104510 13 1 0.000052290 -0.000040847 -0.000048224 14 6 0.000046925 -0.000261002 -0.000129651 15 1 0.000014307 -0.000039069 0.000009576 16 1 0.000016232 -0.000030139 -0.000035022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181515 RMS 0.000283496 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42764 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720669 1.129323 0.296766 2 1 0 0.662432 1.045296 1.376202 3 1 0 1.195469 2.077534 0.064577 4 6 0 1.539115 -0.000325 -0.275399 5 1 0 1.893018 0.149177 -1.281510 6 6 0 1.797219 -1.131708 0.344779 7 1 0 1.450333 -1.321654 1.343462 8 1 0 2.360865 -1.917580 -0.121236 9 6 0 -1.797198 -1.131740 -0.344779 10 1 0 -1.450310 -1.321679 -1.343462 11 1 0 -2.360831 -1.917622 0.121235 12 6 0 -1.539115 -0.000353 0.275399 13 1 0 -1.893020 0.149143 1.281510 14 6 0 -0.720689 1.129310 -0.296766 15 1 0 -0.662451 1.045284 -1.376202 16 1 0 -1.195506 2.077513 -0.064576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507757 2.142354 2.133349 0.000000 5 H 2.196825 3.062810 2.452975 1.076967 0.000000 6 C 2.504700 2.662878 3.277171 1.315775 2.072356 7 H 2.763199 2.494856 3.640739 2.091531 3.041347 8 H 3.485482 3.729025 4.165767 2.091627 2.415906 9 C 3.444364 3.708240 4.407161 3.523621 4.016953 10 H 3.662090 4.178854 4.531817 3.438517 3.653094 11 H 4.337087 4.415194 5.348995 4.363820 4.933009 12 C 2.526509 2.674315 3.440932 3.127120 3.771719 13 H 2.960042 2.709685 3.839060 3.771719 4.571997 14 C 1.558780 2.172304 2.168262 2.526509 2.960042 15 H 2.172304 3.054676 2.567733 2.674315 2.709685 16 H 2.168262 2.567733 2.394461 3.440932 3.839060 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.659962 3.665063 4.237571 0.000000 10 H 3.665063 3.953895 4.046478 1.074140 0.000000 11 H 4.237571 4.046478 4.727917 1.073527 1.824701 12 C 3.523621 3.438517 4.363820 1.315775 2.091531 13 H 4.016953 3.653094 4.933009 2.072356 3.041347 14 C 3.444364 3.662090 4.337087 2.504700 2.763199 15 H 3.708240 4.178854 4.415195 2.662878 2.494856 16 H 4.407161 4.531817 5.348995 3.277171 3.640739 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415906 1.076967 0.000000 14 C 3.485482 1.507757 2.196825 0.000000 15 H 3.729025 2.142354 3.062810 1.084267 0.000000 16 H 4.165767 2.133349 2.452975 1.085565 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): 5.0466341 2.6474824 1.9648976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6418121366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690488663 A.U. after 10 cycles Convg = 0.1988D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.80D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-05 6.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-07 5.69D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.34D-10 4.76D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.46D-12 2.38D-07. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021997 -0.000204708 0.000060157 2 1 -0.000005732 -0.000024394 -0.000005104 3 1 -0.000008555 -0.000020451 0.000015795 4 6 0.000186384 -0.000300231 0.000089943 5 1 -0.000058875 -0.000059936 0.000069237 6 6 0.000944181 0.000479725 0.000158344 7 1 0.000165559 0.000082254 -0.000064143 8 1 0.000091698 0.000047750 0.000011049 9 6 -0.000944191 0.000479710 -0.000158343 10 1 -0.000165563 0.000082249 0.000064147 11 1 -0.000091693 0.000047759 -0.000011053 12 6 -0.000186381 -0.000300251 -0.000089947 13 1 0.000058870 -0.000059935 -0.000069231 14 6 0.000022017 -0.000204700 -0.000060165 15 1 0.000005730 -0.000024396 0.000005110 16 1 0.000008549 -0.000020445 -0.000015795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944191 RMS 0.000240487 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74172 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720168 1.124158 0.297411 2 1 0 0.661514 1.038248 1.376714 3 1 0 1.194244 2.073337 0.067294 4 6 0 1.541587 -0.002774 -0.275733 5 1 0 1.878733 0.141153 -1.288477 6 6 0 1.823654 -1.124399 0.351644 7 1 0 1.494620 -1.308718 1.357520 8 1 0 2.390278 -1.907609 -0.115175 9 6 0 -1.823634 -1.124432 -0.351644 10 1 0 -1.494597 -1.308744 -1.357521 11 1 0 -2.390244 -1.907651 0.115174 12 6 0 -1.541587 -0.002802 0.275733 13 1 0 -1.878735 0.141119 1.288477 14 6 0 -0.720188 1.124145 -0.297410 15 1 0 -0.661532 1.038237 -1.376713 16 1 0 -1.194281 2.073316 -0.067293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085653 1.752082 0.000000 4 C 1.507713 2.142157 2.132733 0.000000 5 H 2.196272 3.064253 2.457636 1.077048 0.000000 6 C 2.505320 2.660523 3.271472 1.315753 2.072354 7 H 2.764505 2.490518 3.632245 2.091701 3.041541 8 H 3.485843 3.727255 4.160735 2.091519 2.415728 9 C 3.456639 3.720263 4.416879 3.548040 4.023292 10 H 3.682797 4.199193 4.549553 3.477677 3.672373 11 H 4.347383 4.425272 5.357155 4.386418 4.938826 12 C 2.527062 2.673873 3.440722 3.132105 3.763784 13 H 2.950064 2.695458 3.829877 3.763784 4.556234 14 C 1.558345 2.172365 2.167724 2.527062 2.950064 15 H 2.172365 3.054801 2.569143 2.673873 2.695458 16 H 2.167724 2.569143 2.392314 3.440722 3.829877 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.714474 3.737113 4.292590 0.000000 10 H 3.737113 4.038176 4.122416 1.074255 0.000000 11 H 4.292590 4.122416 4.786068 1.073499 1.824748 12 C 3.548040 3.477677 4.386418 1.315753 2.091701 13 H 4.023292 3.672373 4.938826 2.072354 3.041541 14 C 3.456639 3.682797 4.347383 2.505320 2.764505 15 H 3.720264 4.199193 4.425272 2.660523 2.490518 16 H 4.416879 4.549553 5.357155 3.271472 3.632245 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415728 1.077048 0.000000 14 C 3.485843 1.507713 2.196272 0.000000 15 H 3.727255 2.142157 3.064253 1.084304 0.000000 16 H 4.160736 2.132733 2.457636 1.085653 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): 5.0836784 2.6047467 1.9491193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3408869618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690640480 A.U. after 10 cycles Convg = 0.2177D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.78D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.59D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.84D-05 6.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-07 5.63D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.37D-10 4.71D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.45D-12 2.31D-07. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004228 -0.000156355 0.000009090 2 1 0.000000564 -0.000012956 -0.000003063 3 1 -0.000003170 -0.000013265 0.000001685 4 6 0.000145196 -0.000354523 0.000080227 5 1 -0.000066915 -0.000077927 0.000100423 6 6 0.000747245 0.000484197 0.000166337 7 1 0.000152885 0.000097375 -0.000097883 8 1 0.000074946 0.000033463 0.000013071 9 6 -0.000747254 0.000484186 -0.000166336 10 1 -0.000152890 0.000097369 0.000097886 11 1 -0.000074941 0.000033472 -0.000013075 12 6 -0.000145194 -0.000354546 -0.000080232 13 1 0.000066910 -0.000077927 -0.000100415 14 6 0.000004249 -0.000156346 -0.000009102 15 1 -0.000000567 -0.000012958 0.000003070 16 1 0.000003161 -0.000013257 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747254 RMS 0.000211009 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05574 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720171 1.119568 0.296787 2 1 0 0.662864 1.033905 1.376233 3 1 0 1.193745 2.068975 0.066108 4 6 0 1.542796 -0.006393 -0.276436 5 1 0 1.861418 0.129095 -1.296404 6 6 0 1.849198 -1.116578 0.359779 7 1 0 1.539733 -1.292345 1.373492 8 1 0 2.417393 -1.898606 -0.107054 9 6 0 -1.849179 -1.116611 -0.359779 10 1 0 -1.539711 -1.292372 -1.373492 11 1 0 -2.417359 -1.898649 0.107053 12 6 0 -1.542796 -0.006421 0.276436 13 1 0 -1.861420 0.129062 1.296404 14 6 0 -0.720191 1.119556 -0.296787 15 1 0 -0.662882 1.033894 -1.376233 16 1 0 -1.193782 2.068954 -0.066108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085753 1.752036 0.000000 4 C 1.507675 2.141918 2.132212 0.000000 5 H 2.195846 3.065649 2.462796 1.077132 0.000000 6 C 2.505798 2.658035 3.265519 1.315737 2.072388 7 H 2.765556 2.486031 3.623180 2.091875 3.041763 8 H 3.486119 3.725337 4.155599 2.091431 2.415623 9 C 3.468881 3.734811 4.425915 3.570017 4.024621 10 H 3.703290 4.221835 4.565401 3.515554 3.687029 11 H 4.357721 4.438295 5.365053 4.405738 4.938560 12 C 2.527703 2.675213 3.440953 3.134731 3.752447 13 H 2.940229 2.682745 3.822424 3.752447 4.536758 14 C 1.557875 2.172366 2.167081 2.527703 2.940229 15 H 2.172366 3.055105 2.568814 2.675213 2.682745 16 H 2.167081 2.568814 2.391184 3.440953 3.822424 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.767725 3.810490 4.344999 0.000000 10 H 3.810490 4.126609 4.198816 1.074373 0.000000 11 H 4.344999 4.198816 4.839490 1.073474 1.824789 12 C 3.570017 3.515554 4.405738 1.315737 2.091875 13 H 4.024621 3.687029 4.938560 2.072389 3.041763 14 C 3.468881 3.703290 4.357721 2.505798 2.765556 15 H 3.734811 4.221835 4.438295 2.658035 2.486031 16 H 4.425915 4.565401 5.365053 3.265519 3.623180 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415624 1.077132 0.000000 14 C 3.486119 1.507675 2.195846 0.000000 15 H 3.725337 2.141918 3.065649 1.084354 0.000000 16 H 4.155599 2.132212 2.462796 1.085753 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): 5.1204985 2.5649216 1.9344856 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0637849476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770716 A.U. after 10 cycles Convg = 0.2474D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.75D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-05 6.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-07 5.57D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-10 4.65D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.50D-12 2.40D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007779 -0.000116222 -0.000025341 2 1 0.000005241 -0.000004759 -0.000005070 3 1 -0.000000968 -0.000010157 -0.000007399 4 6 0.000119846 -0.000396998 0.000074161 5 1 -0.000075128 -0.000093164 0.000139120 6 6 0.000590778 0.000488152 0.000168493 7 1 0.000144692 0.000110848 -0.000139325 8 1 0.000061670 0.000022305 0.000015893 9 6 -0.000590786 0.000488147 -0.000168492 10 1 -0.000144697 0.000110842 0.000139329 11 1 -0.000061665 0.000022315 -0.000015897 12 6 -0.000119843 -0.000397024 -0.000074165 13 1 0.000075122 -0.000093164 -0.000139111 14 6 -0.000007755 -0.000116213 0.000025326 15 1 -0.000005244 -0.000004761 0.000005078 16 1 0.000000958 -0.000010148 0.000007399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590786 RMS 0.000193487 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.36971 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720607 1.115563 0.295062 2 1 0 0.666172 1.032105 1.374889 3 1 0 1.193924 2.064501 0.061434 4 6 0 1.542800 -0.011076 -0.277374 5 1 0 1.841431 0.113369 -1.304853 6 6 0 1.873671 -1.108349 0.368878 7 1 0 1.585176 -1.272909 1.390742 8 1 0 2.442133 -1.890581 -0.097240 9 6 0 -1.873651 -1.108382 -0.368878 10 1 0 -1.585154 -1.272936 -1.390742 11 1 0 -2.442100 -1.890624 0.097239 12 6 0 -1.542800 -0.011103 0.277374 13 1 0 -1.841433 0.113336 1.304853 14 6 0 -0.720626 1.115550 -0.295062 15 1 0 -0.666191 1.032093 -1.374889 16 1 0 -1.193960 2.064480 -0.061433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085862 1.752007 0.000000 4 C 1.507647 2.141653 2.131789 0.000000 5 H 2.195534 3.066974 2.468385 1.077209 0.000000 6 C 2.506150 2.655495 3.259379 1.315722 2.072440 7 H 2.766368 2.481513 3.613647 2.092040 3.041984 8 H 3.486324 3.723344 4.150407 2.091360 2.415572 9 C 3.480937 3.751415 4.434227 3.589512 4.021264 10 H 3.723358 4.246222 4.579364 3.551898 3.697392 11 H 4.367952 4.453773 5.372612 4.421817 4.932595 12 C 2.528379 2.678130 3.441573 3.135072 3.737909 13 H 2.930561 2.671541 3.816612 3.737909 4.513764 14 C 1.557369 2.172305 2.166356 2.528379 2.930561 15 H 2.172305 3.055564 2.566888 2.678130 2.671541 16 H 2.166356 2.566888 2.391043 3.441573 3.816612 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.819255 3.884175 4.394499 0.000000 10 H 3.884175 4.217540 4.274772 1.074484 0.000000 11 H 4.394499 4.274772 4.888104 1.073453 1.824824 12 C 3.589512 3.551898 4.421817 1.315722 2.092040 13 H 4.021264 3.697392 4.932595 2.072440 3.041984 14 C 3.480937 3.723358 4.367952 2.506150 2.766368 15 H 3.751415 4.246222 4.453773 2.655495 2.481513 16 H 4.434227 4.579364 5.372612 3.259379 3.613647 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415572 1.077209 0.000000 14 C 3.486324 1.507647 2.195534 0.000000 15 H 3.723344 2.141653 3.066974 1.084415 0.000000 16 H 4.150407 2.131789 2.468385 1.085862 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): 5.1569438 2.5281490 1.9210273 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8121957820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690885486 A.U. after 10 cycles Convg = 0.2633D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.72D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-05 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-07 5.49D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.45D-10 4.57D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.31D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015619 -0.000084392 -0.000046240 2 1 0.000008752 0.000000573 -0.000010692 3 1 -0.000001652 -0.000011072 -0.000012234 4 6 0.000106834 -0.000424678 0.000070828 5 1 -0.000081578 -0.000103952 0.000179223 6 6 0.000471401 0.000487979 0.000165995 7 1 0.000138663 0.000120655 -0.000181718 8 1 0.000050911 0.000014889 0.000019625 9 6 -0.000471408 0.000487979 -0.000165993 10 1 -0.000138668 0.000120648 0.000181722 11 1 -0.000050906 0.000014901 -0.000019628 12 6 -0.000106833 -0.000424706 -0.000070834 13 1 0.000081573 -0.000103953 -0.000179212 14 6 -0.000015595 -0.000084384 0.000046222 15 1 -0.000008757 0.000000573 0.000010701 16 1 0.000001641 -0.000011062 0.000012234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487979 RMS 0.000184193 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68386 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721370 1.112058 0.292483 2 1 0 0.670988 1.032426 1.372860 3 1 0 1.194647 2.059930 0.053968 4 6 0 1.541790 -0.016641 -0.278390 5 1 0 1.819320 0.094592 -1.313341 6 6 0 1.897106 -1.099794 0.378590 7 1 0 1.630630 -1.250942 1.408577 8 1 0 2.464764 -1.883383 -0.086186 9 6 0 -1.897086 -1.099827 -0.378591 10 1 0 -1.630608 -1.250970 -1.408577 11 1 0 -2.464731 -1.883427 0.086185 12 6 0 -1.541789 -0.016668 0.278390 13 1 0 -1.819322 0.094559 1.313341 14 6 0 -0.721389 1.112045 -0.292482 15 1 0 -0.671006 1.032414 -1.372860 16 1 0 -1.194684 2.059909 -0.053968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085975 1.751987 0.000000 4 C 1.507629 2.141369 2.131459 0.000000 5 H 2.195314 3.068204 2.474329 1.077274 0.000000 6 C 2.506404 2.652979 3.253103 1.315710 2.072496 7 H 2.766982 2.477086 3.603736 2.092187 3.042187 8 H 3.486471 3.721342 4.145185 2.091303 2.415552 9 C 3.492719 3.769494 4.441845 3.606827 4.013984 10 H 3.742900 4.271725 4.591641 3.586781 3.704269 11 H 4.377982 4.471069 5.379791 4.435089 4.921821 12 C 2.529053 2.682321 3.442486 3.133443 3.720624 13 H 2.921056 2.661725 3.812179 3.720624 4.487669 14 C 1.556836 2.172192 2.165574 2.529053 2.921056 15 H 2.172192 3.056129 2.563648 2.682321 2.661725 16 H 2.165574 2.563648 2.391768 3.442486 3.812179 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.869007 3.957472 4.441306 0.000000 10 H 3.957472 4.309527 4.349797 1.074582 0.000000 11 H 4.441306 4.349797 4.932508 1.073436 1.824849 12 C 3.606827 3.586781 4.435089 1.315710 2.092187 13 H 4.013985 3.704269 4.921821 2.072496 3.042187 14 C 3.492719 3.742901 4.377982 2.506404 2.766982 15 H 3.769495 4.271725 4.471069 2.652979 2.477086 16 H 4.441845 4.591641 5.379791 3.253103 3.603736 11 12 13 14 15 11 H 0.000000 12 C 2.091304 0.000000 13 H 2.415553 1.077274 0.000000 14 C 3.486471 1.507629 2.195313 0.000000 15 H 3.721342 2.141369 3.068204 1.084479 0.000000 16 H 4.145185 2.131459 2.474329 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932601 2.4941623 1.9085988 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5844361615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690989205 A.U. after 10 cycles Convg = 0.2627D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.68D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-07 5.39D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.50D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.22D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020540 -0.000060423 -0.000057408 2 1 0.000011283 0.000003707 -0.000017954 3 1 -0.000004000 -0.000014481 -0.000014085 4 6 0.000101893 -0.000439279 0.000069840 5 1 -0.000084989 -0.000109923 0.000215616 6 6 0.000382835 0.000483604 0.000159868 7 1 0.000132546 0.000126104 -0.000219946 8 1 0.000042298 0.000010694 0.000023625 9 6 -0.000382840 0.000483608 -0.000159866 10 1 -0.000132552 0.000126096 0.000219950 11 1 -0.000042293 0.000010706 -0.000023627 12 6 -0.000101892 -0.000439309 -0.000069846 13 1 0.000084984 -0.000109926 -0.000215605 14 6 -0.000020515 -0.000060415 0.000057388 15 1 -0.000011287 0.000003708 0.000017965 16 1 0.000003989 -0.000014470 0.000014085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483608 RMS 0.000179420 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99806 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722354 1.108930 0.289303 2 1 0 0.676852 1.034366 1.370324 3 1 0 1.195758 2.055253 0.044455 4 6 0 1.539998 -0.022895 -0.279336 5 1 0 1.795661 0.073430 -1.321442 6 6 0 1.919655 -1.090970 0.388603 7 1 0 1.675908 -1.226983 1.426385 8 1 0 2.485709 -1.876798 -0.074312 9 6 0 -1.919635 -1.091004 -0.388604 10 1 0 -1.675886 -1.227013 -1.426386 11 1 0 -2.485675 -1.876842 0.074311 12 6 0 -1.539998 -0.022922 0.279336 13 1 0 -1.795662 0.073397 1.321442 14 6 0 -0.722373 1.108918 -0.289302 15 1 0 -0.676871 1.034354 -1.370324 16 1 0 -1.195794 2.055232 -0.044454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086089 1.751971 0.000000 4 C 1.507621 2.141074 2.131206 0.000000 5 H 2.195165 3.069321 2.480561 1.077324 0.000000 6 C 2.506582 2.650544 3.246719 1.315700 2.072548 7 H 2.767438 2.472843 3.593515 2.092316 3.042362 8 H 3.486575 3.719382 4.139940 2.091258 2.415551 9 C 3.504194 3.788505 4.448837 3.622411 4.003688 10 H 3.761884 4.297766 4.602497 3.620432 3.708612 11 H 4.387768 4.489583 5.386577 4.446148 4.907293 12 C 2.529708 2.687478 3.443594 3.130254 3.701134 13 H 2.911708 2.653145 3.808811 3.701134 4.458972 14 C 1.556284 2.172038 2.164757 2.529708 2.911708 15 H 2.172038 3.056749 2.559408 2.687478 2.653145 16 H 2.164757 2.559408 2.393204 3.443594 3.808811 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.917167 4.029963 4.485901 0.000000 10 H 4.029963 4.401457 4.423708 1.074664 0.000000 11 H 4.485901 4.423708 4.973605 1.073421 1.824864 12 C 3.622411 3.620433 4.446148 1.315700 2.092316 13 H 4.003688 3.708612 4.907293 2.072548 3.042362 14 C 3.504194 3.761884 4.387768 2.506582 2.767438 15 H 3.788505 4.297766 4.489583 2.650544 2.472843 16 H 4.448837 4.602497 5.386577 3.246719 3.593515 11 12 13 14 15 11 H 0.000000 12 C 2.091258 0.000000 13 H 2.415551 1.077324 0.000000 14 C 3.486575 1.507621 2.195165 0.000000 15 H 3.719382 2.141074 3.069321 1.084544 0.000000 16 H 4.139940 2.131206 2.480561 1.086089 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): 5.2299075 2.4625111 1.8969788 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3771718651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084626 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.65D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.35D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-07 5.29D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.56D-10 4.37D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.12D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023415 -0.000043160 -0.000062255 2 1 0.000012915 0.000005336 -0.000024903 3 1 -0.000006774 -0.000018626 -0.000014155 4 6 0.000101684 -0.000443846 0.000070831 5 1 -0.000084963 -0.000111544 0.000245341 6 6 0.000317465 0.000475846 0.000150871 7 1 0.000125243 0.000127322 -0.000250957 8 1 0.000035555 0.000008675 0.000027155 9 6 -0.000317470 0.000475852 -0.000150869 10 1 -0.000125248 0.000127314 0.000250961 11 1 -0.000035550 0.000008686 -0.000027157 12 6 -0.000101684 -0.000443877 -0.000070837 13 1 0.000084958 -0.000111547 -0.000245329 14 6 -0.000023389 -0.000043152 0.000062233 15 1 -0.000012920 0.000005338 0.000024915 16 1 0.000006764 -0.000018615 0.000014155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475852 RMS 0.000176405 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 11.31225 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723471 1.106055 0.285735 2 1 0 0.683388 1.037470 1.367428 3 1 0 1.197116 2.050449 0.033528 4 6 0 1.537645 -0.029675 -0.280099 5 1 0 1.770935 0.050444 -1.328840 6 6 0 1.941524 -1.081905 0.398685 7 1 0 1.720964 -1.201465 1.443724 8 1 0 2.505419 -1.870604 -0.061941 9 6 0 -1.941505 -1.081939 -0.398686 10 1 0 -1.720943 -1.201495 -1.443725 11 1 0 -2.505386 -1.870649 0.061941 12 6 0 -1.537644 -0.029702 0.280099 13 1 0 -1.770936 0.050412 1.328840 14 6 0 -0.723491 1.106042 -0.285735 15 1 0 -0.683406 1.037459 -1.367428 16 1 0 -1.197152 2.050428 -0.033527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084607 0.000000 3 H 1.086199 1.751951 0.000000 4 C 1.507623 2.140771 2.131018 0.000000 5 H 2.195074 3.070317 2.487034 1.077358 0.000000 6 C 2.506706 2.648230 3.240235 1.315696 2.072597 7 H 2.767775 2.468850 3.583018 2.092431 3.042513 8 H 3.486648 3.717498 4.134662 2.091220 2.415559 9 C 3.515373 3.808033 4.455289 3.636730 3.991201 10 H 3.780341 4.323928 4.612210 3.653160 3.711302 11 H 4.397314 4.508850 5.392989 4.455589 4.889969 12 C 2.530339 2.693348 3.444813 3.125896 3.679919 13 H 2.902502 2.645653 3.806221 3.679919 4.428106 14 C 1.555724 2.171856 2.163923 2.530339 2.902502 15 H 2.171856 3.057379 2.554445 2.693348 2.645653 16 H 2.163923 2.554445 2.395207 3.444813 3.806221 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.964053 4.101517 4.528855 0.000000 10 H 4.101517 4.492670 4.496573 1.074731 0.000000 11 H 4.528855 4.496573 5.012337 1.073407 1.824869 12 C 3.636730 3.653161 4.455589 1.315696 2.092431 13 H 3.991202 3.711302 4.889969 2.072597 3.042513 14 C 3.515373 3.780341 4.397314 2.506706 2.767775 15 H 3.808033 4.323928 4.508850 2.648230 2.468850 16 H 4.455289 4.612210 5.392989 3.240235 3.583018 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415559 1.077358 0.000000 14 C 3.486648 1.507623 2.195073 0.000000 15 H 3.717498 2.140771 3.070317 1.084607 0.000000 16 H 4.134662 2.131018 2.487034 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674179 2.4326958 1.8859296 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1863663971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691173394 A.U. after 10 cycles Convg = 0.2404D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.62D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-07 5.18D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.61D-10 4.26D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.01D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024804 -0.000031158 -0.000063198 2 1 0.000013771 0.000006001 -0.000030536 3 1 -0.000009262 -0.000022426 -0.000013267 4 6 0.000104366 -0.000442252 0.000073542 5 1 -0.000081950 -0.000109892 0.000268495 6 6 0.000267305 0.000466536 0.000139412 7 1 0.000116573 0.000125288 -0.000274994 8 1 0.000030425 0.000007904 0.000029835 9 6 -0.000267309 0.000466545 -0.000139411 10 1 -0.000116578 0.000125280 0.000274998 11 1 -0.000030421 0.000007915 -0.000029836 12 6 -0.000104366 -0.000442284 -0.000073549 13 1 0.000081945 -0.000109895 -0.000268482 14 6 -0.000024779 -0.000031150 0.000063175 15 1 -0.000013776 0.000006003 0.000030549 16 1 0.000009251 -0.000022415 0.000013267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466545 RMS 0.000173879 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 11.62642 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724660 1.103327 0.281934 2 1 0 0.690319 1.041388 1.364283 3 1 0 1.198618 2.045495 0.021658 4 6 0 1.534903 -0.036861 -0.280601 5 1 0 1.745500 0.026046 -1.335324 6 6 0 1.962903 -1.072606 0.408682 7 1 0 1.765812 -1.174693 1.460299 8 1 0 2.524278 -1.864623 -0.049292 9 6 0 -1.962884 -1.072640 -0.408682 10 1 0 -1.765790 -1.174724 -1.460300 11 1 0 -2.524245 -1.864667 0.049291 12 6 0 -1.534902 -0.036888 0.280601 13 1 0 -1.745500 0.026015 1.335324 14 6 0 -0.724680 1.103314 -0.281933 15 1 0 -0.690337 1.041376 -1.364283 16 1 0 -1.198654 2.045473 -0.021658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086305 1.751925 0.000000 4 C 1.507636 2.140464 2.130880 0.000000 5 H 2.195033 3.071189 2.493722 1.077380 0.000000 6 C 2.506789 2.646056 3.233646 1.315698 2.072644 7 H 2.768017 2.465141 3.572255 2.092538 3.042646 8 H 3.486698 3.715710 4.129337 2.091191 2.415575 9 C 3.526283 3.827794 4.461283 3.650172 3.977170 10 H 3.798320 4.349931 4.621009 3.685240 3.713035 11 H 4.406642 4.528552 5.399059 4.463898 4.870593 12 C 2.530951 2.699751 3.446085 3.120681 3.657350 13 H 2.893428 2.639136 3.804188 3.657350 4.395388 14 C 1.555163 2.171655 2.163087 2.530951 2.893428 15 H 2.171655 3.057988 2.548968 2.699751 2.639136 16 H 2.163087 2.548968 2.397664 3.446085 3.804188 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 4.009973 4.172131 4.570669 0.000000 10 H 4.172131 4.582806 4.568544 1.074787 0.000000 11 H 4.570669 4.568544 5.049485 1.073393 1.824867 12 C 3.650172 3.685241 4.463898 1.315698 2.092538 13 H 3.977171 3.713035 4.870593 2.072644 3.042646 14 C 3.526284 3.798320 4.406642 2.506789 2.768017 15 H 3.827794 4.349931 4.528552 2.646056 2.465140 16 H 4.461284 4.621009 5.399059 3.233646 3.572255 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415575 1.077380 0.000000 14 C 3.486698 1.507636 2.195033 0.000000 15 H 3.715710 2.140464 3.071189 1.084664 0.000000 16 H 4.129337 2.130880 2.493722 1.086305 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): 5.3062763 2.4042948 1.8752534 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0084959550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256361 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.59D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-07 5.05D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.66D-10 4.13D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.09D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025135 -0.000022811 -0.000061684 2 1 0.000014005 0.000006054 -0.000034702 3 1 -0.000011247 -0.000025492 -0.000011860 4 6 0.000109064 -0.000436941 0.000077526 5 1 -0.000076623 -0.000105909 0.000286393 6 6 0.000225930 0.000456455 0.000125832 7 1 0.000106707 0.000120885 -0.000293529 8 1 0.000026495 0.000007759 0.000031620 9 6 -0.000225933 0.000456466 -0.000125830 10 1 -0.000106712 0.000120876 0.000293533 11 1 -0.000026491 0.000007770 -0.000031621 12 6 -0.000109064 -0.000436973 -0.000077533 13 1 0.000076617 -0.000105913 -0.000286380 14 6 -0.000025111 -0.000022803 0.000061660 15 1 -0.000014010 0.000006056 0.000034716 16 1 0.000011236 -0.000025480 0.000011859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456466 RMS 0.000171319 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 11.94055 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725878 1.100672 0.278006 2 1 0 0.697458 1.045869 1.360966 3 1 0 1.200194 2.040370 0.009175 4 6 0 1.531899 -0.044370 -0.280787 5 1 0 1.719610 0.000527 -1.340751 6 6 0 1.983933 -1.063075 0.418493 7 1 0 1.810470 -1.146875 1.475921 8 1 0 2.542566 -1.858720 -0.036505 9 6 0 -1.983915 -1.063110 -0.418493 10 1 0 -1.810450 -1.146907 -1.475921 11 1 0 -2.542533 -1.858765 0.036505 12 6 0 -1.531898 -0.044397 0.280787 13 1 0 -1.719610 0.000496 1.340751 14 6 0 -0.725898 1.100659 -0.278005 15 1 0 -0.697476 1.045857 -1.360965 16 1 0 -1.200230 2.040349 -0.009174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086406 1.751889 0.000000 4 C 1.507660 2.140156 2.130786 0.000000 5 H 2.195039 3.071939 2.500610 1.077393 0.000000 6 C 2.506839 2.644035 3.226943 1.315708 2.072693 7 H 2.768178 2.461735 3.561224 2.092641 3.042767 8 H 3.486728 3.714026 4.123949 2.091169 2.415598 9 C 3.536953 3.847600 4.466882 3.663023 3.962067 10 H 3.815865 4.375591 4.629062 3.716884 3.714323 11 H 4.415779 4.548476 5.404813 4.471432 4.849707 12 C 2.531550 2.706565 3.447369 3.114839 3.633691 13 H 2.884480 2.633520 3.802556 3.633691 4.361042 14 C 1.554606 2.171444 2.162257 2.531550 2.884480 15 H 2.171444 3.058553 2.543126 2.706565 2.633520 16 H 2.162257 2.543126 2.400494 3.447369 3.802556 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 C 4.055165 4.241837 4.611717 0.000000 10 H 4.241837 4.671663 4.639757 1.074833 0.000000 11 H 4.611717 4.639757 5.085623 1.073380 1.824862 12 C 3.663024 3.716885 4.471432 1.315708 2.092640 13 H 3.962067 3.714323 4.849708 2.072693 3.042767 14 C 3.536953 3.815866 4.415779 2.506839 2.768178 15 H 3.847600 4.375591 4.548476 2.644035 2.461735 16 H 4.466882 4.629063 5.404813 3.226943 3.561224 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486728 1.507660 2.195039 0.000000 15 H 3.714026 2.140156 3.071939 1.084718 0.000000 16 H 4.123949 2.130786 2.500610 1.086406 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468739 2.3769974 1.8648042 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8408671308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333792 A.U. after 10 cycles Convg = 0.2416D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-07 5.28D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.71D-10 3.98D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.48D-12 2.21D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024664 -0.000016739 -0.000058456 2 1 0.000013751 0.000005694 -0.000037605 3 1 -0.000012743 -0.000027783 -0.000010118 4 6 0.000115243 -0.000428951 0.000082156 5 1 -0.000069537 -0.000100181 0.000300389 6 6 0.000189013 0.000445332 0.000110435 7 1 0.000095619 0.000114745 -0.000308136 8 1 0.000023307 0.000007882 0.000032597 9 6 -0.000189017 0.000445344 -0.000110432 10 1 -0.000095624 0.000114736 0.000308139 11 1 -0.000023302 0.000007893 -0.000032598 12 6 -0.000115241 -0.000428977 -0.000082166 13 1 0.000069532 -0.000100185 -0.000300376 14 6 -0.000024645 -0.000016733 0.000058432 15 1 -0.000013756 0.000005697 0.000037623 16 1 0.000012734 -0.000027776 0.000010116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445344 RMS 0.000168485 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 = 0.31461 NET REACTION COORDINATE UP TO THIS POINT = 12.25516 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727099 1.098027 0.274020 2 1 0 0.704684 1.050739 1.357524 3 1 0 1.201797 2.035052 -0.003710 4 6 0 1.528725 -0.052155 -0.280623 5 1 0 1.693418 -0.025945 -1.345036 6 6 0 2.004756 -1.053298 0.428069 7 1 0 1.855020 -1.118116 1.490487 8 1 0 2.560524 -1.852790 -0.023653 9 6 0 -2.004737 -1.053334 -0.428070 10 1 0 -1.855000 -1.118149 -1.490487 11 1 0 -2.560491 -1.852835 0.023652 12 6 0 -1.528724 -0.052182 0.280623 13 1 0 -1.693418 -0.025975 1.345036 14 6 0 -0.727118 1.098014 -0.274020 15 1 0 -0.704703 1.050727 -1.357524 16 1 0 -1.201833 2.035031 0.003711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086503 1.751842 0.000000 4 C 1.507697 2.139847 2.130726 0.000000 5 H 2.195092 3.072568 2.507700 1.077397 0.000000 6 C 2.506858 2.642167 3.220106 1.315728 2.072749 7 H 2.768264 2.458634 3.549901 2.092743 3.042884 8 H 3.486743 3.712448 4.118477 2.091155 2.415634 9 C 3.547423 3.867354 4.472143 3.675521 3.946227 10 H 3.833034 4.400820 4.636506 3.748294 3.715553 11 H 4.424762 4.568514 5.410289 4.478473 4.827688 12 C 2.532145 2.713717 3.448642 3.108536 3.609108 13 H 2.875649 2.628756 3.801212 3.609108 4.325175 14 C 1.554057 2.171227 2.161439 2.532145 2.875649 15 H 2.171227 3.059061 2.537016 2.713717 2.628756 16 H 2.161439 2.537015 2.403641 3.448642 3.801212 6 7 8 9 10 6 C 0.000000 7 H 1.074874 0.000000 8 H 1.073368 1.824856 0.000000 9 C 4.099879 4.310775 4.652343 0.000000 10 H 4.310775 4.759249 4.710430 1.074874 0.000000 11 H 4.652343 4.710431 5.121234 1.073368 1.824856 12 C 3.675521 3.748295 4.478474 1.315728 2.092743 13 H 3.946227 3.715554 4.827689 2.072749 3.042884 14 C 3.547423 3.833035 4.424762 2.506858 2.768264 15 H 3.867354 4.400821 4.568515 2.642167 2.458634 16 H 4.472144 4.636506 5.410289 3.220107 3.549901 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415635 1.077397 0.000000 14 C 3.486743 1.507697 2.195092 0.000000 15 H 3.712448 2.139847 3.072568 1.084767 0.000000 16 H 4.118477 2.130726 2.507699 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895972 2.3505321 1.8544577 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6811090060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405589 A.U. after 10 cycles Convg = 0.2492D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.53D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.36D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-07 5.56D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.75D-10 3.83D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.48D-12 2.27D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023565 -0.000011858 -0.000053759 2 1 0.000013110 0.000005030 -0.000039586 3 1 -0.000013885 -0.000029434 -0.000008066 4 6 0.000123447 -0.000419440 0.000087261 5 1 -0.000061032 -0.000093176 0.000312335 6 6 0.000152327 0.000433497 0.000092848 7 1 0.000083528 0.000107310 -0.000320751 8 1 0.000020520 0.000008072 0.000032886 9 6 -0.000152333 0.000433504 -0.000092845 10 1 -0.000083532 0.000107300 0.000320751 11 1 -0.000020513 0.000008085 -0.000032887 12 6 -0.000123448 -0.000419463 -0.000087269 13 1 0.000061030 -0.000093181 -0.000312323 14 6 -0.000023548 -0.000011851 0.000053741 15 1 -0.000013115 0.000005034 0.000039604 16 1 0.000013879 -0.000029429 0.000008061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433504 RMS 0.000165569 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56944 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728299 1.095354 0.270043 2 1 0 0.711881 1.055845 1.354010 3 1 0 1.203388 2.029542 -0.016785 4 6 0 1.525466 -0.060149 -0.280084 5 1 0 1.667150 -0.053141 -1.348096 6 6 0 2.025397 -1.043298 0.437337 7 1 0 1.899349 -1.088600 1.503866 8 1 0 2.578269 -1.846770 -0.010834 9 6 0 -2.025378 -1.043334 -0.437338 10 1 0 -1.899330 -1.088633 -1.503866 11 1 0 -2.578236 -1.846816 0.010834 12 6 0 -1.525465 -0.060176 0.280084 13 1 0 -1.667150 -0.053171 1.348096 14 6 0 -0.728318 1.095342 -0.270042 15 1 0 -0.711900 1.055833 -1.354010 16 1 0 -1.203424 2.029521 0.016786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086594 1.751783 0.000000 4 C 1.507748 2.139539 2.130697 0.000000 5 H 2.195190 3.073072 2.514962 1.077392 0.000000 6 C 2.506848 2.640458 3.213140 1.315753 2.072806 7 H 2.768273 2.455847 3.538298 2.092839 3.042988 8 H 3.486743 3.710981 4.112922 2.091149 2.415680 9 C 3.557684 3.886910 4.477093 3.687801 3.929978 10 H 3.849803 4.425456 4.643412 3.779504 3.717027 11 H 4.433591 4.588511 5.415495 4.485218 4.804921 12 C 2.532746 2.721128 3.449882 3.101930 3.583827 13 H 2.866964 2.624831 3.800076 3.583827 4.288008 14 C 1.553520 2.171009 2.160638 2.532746 2.866964 15 H 2.171009 3.059497 2.530732 2.721128 2.624831 16 H 2.160638 2.530732 2.407045 3.449882 3.800076 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 4.144133 4.378791 4.692652 0.000000 10 H 4.378790 4.845246 4.780461 1.074906 0.000000 11 H 4.692652 4.780461 5.156550 1.073356 1.824848 12 C 3.687802 3.779504 4.485219 1.315753 2.092839 13 H 3.929979 3.717027 4.804921 2.072806 3.042988 14 C 3.557684 3.849804 4.433591 2.506848 2.768273 15 H 3.886910 4.425457 4.588511 2.640457 2.455847 16 H 4.477093 4.643413 5.415495 3.213141 3.538298 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415680 1.077392 0.000000 14 C 3.486743 1.507748 2.195190 0.000000 15 H 3.710981 2.139539 3.073072 1.084811 0.000000 16 H 4.112922 2.130697 2.514962 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4346210 2.3247956 1.8441596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5281630717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470994 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.54D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.38D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-07 5.71D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.79D-10 3.68D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.48D-12 2.28D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021866 -0.000007752 -0.000047728 2 1 0.000012110 0.000004122 -0.000040509 3 1 -0.000014614 -0.000030305 -0.000005781 4 6 0.000132322 -0.000405672 0.000091756 5 1 -0.000051221 -0.000084589 0.000320136 6 6 0.000115051 0.000417809 0.000073524 7 1 0.000070126 0.000098186 -0.000329290 8 1 0.000017875 0.000008200 0.000032392 9 6 -0.000115056 0.000417819 -0.000073520 10 1 -0.000070130 0.000098176 0.000329290 11 1 -0.000017868 0.000008214 -0.000032393 12 6 -0.000132323 -0.000405695 -0.000091764 13 1 0.000051219 -0.000084594 -0.000320125 14 6 -0.000021850 -0.000007744 0.000047709 15 1 -0.000012114 0.000004125 0.000040527 16 1 0.000014608 -0.000030301 0.000005776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417819 RMS 0.000161528 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 12.88368 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729462 1.092610 0.266122 2 1 0 0.718964 1.061062 1.350464 3 1 0 1.204939 2.023827 -0.029898 4 6 0 1.522197 -0.068315 -0.279150 5 1 0 1.640945 -0.080928 -1.349891 6 6 0 2.045951 -1.033066 0.446268 7 1 0 1.943490 -1.058414 1.516008 8 1 0 2.595971 -1.840584 0.001902 9 6 0 -2.045933 -1.033102 -0.446269 10 1 0 -1.943471 -1.058448 -1.516008 11 1 0 -2.595939 -1.840630 -0.001903 12 6 0 -1.522196 -0.068342 0.279150 13 1 0 -1.640944 -0.080957 1.349891 14 6 0 -0.729482 1.092597 -0.266122 15 1 0 -0.718982 1.061050 -1.350464 16 1 0 -1.204974 2.023806 0.029899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086679 1.751710 0.000000 4 C 1.507812 2.139233 2.130690 0.000000 5 H 2.195334 3.073453 2.522395 1.077380 0.000000 6 C 2.506809 2.638909 3.206031 1.315787 2.072869 7 H 2.768209 2.453375 3.526399 2.092934 3.043089 8 H 3.486731 3.709626 4.107268 2.091152 2.415742 9 C 3.567768 3.906203 4.481779 3.700040 3.913597 10 H 3.866214 4.449443 4.649884 3.810648 3.719030 11 H 4.442299 4.608393 5.420468 4.491882 4.781716 12 C 2.533366 2.728748 3.451079 3.095162 3.558005 13 H 2.858433 2.621712 3.799077 3.558005 4.249662 14 C 1.552998 2.170792 2.159855 2.533366 2.858433 15 H 2.170792 3.059853 2.524343 2.728748 2.621712 16 H 2.159855 2.524343 2.410655 3.451079 3.799077 6 7 8 9 10 6 C 0.000000 7 H 1.074934 0.000000 8 H 1.073344 1.824839 0.000000 9 C 4.188094 4.445972 4.732880 0.000000 10 H 4.445972 4.929665 4.849982 1.074934 0.000000 11 H 4.732880 4.849983 5.191911 1.073344 1.824839 12 C 3.700040 3.810649 4.491883 1.315787 2.092934 13 H 3.913597 3.719031 4.781717 2.072869 3.043089 14 C 3.567768 3.866214 4.442299 2.506809 2.768209 15 H 3.906204 4.449444 4.608393 2.638909 2.453375 16 H 4.481779 4.649885 5.420469 3.206031 3.526399 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415742 1.077380 0.000000 14 C 3.486731 1.507812 2.195334 0.000000 15 H 3.709626 2.139233 3.073453 1.084851 0.000000 16 H 4.107269 2.130690 2.522395 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822398 2.2996031 1.8338240 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3801345977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691529149 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.87D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-07 5.77D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.82D-10 3.51D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.48D-12 2.28D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019632 -0.000003838 -0.000040290 2 1 0.000010784 0.000002996 -0.000040613 3 1 -0.000015035 -0.000030488 -0.000003222 4 6 0.000142827 -0.000389469 0.000095826 5 1 -0.000040270 -0.000074833 0.000325804 6 6 0.000073954 0.000399641 0.000051766 7 1 0.000055521 0.000087827 -0.000335925 8 1 0.000015220 0.000008165 0.000031152 9 6 -0.000073958 0.000399651 -0.000051763 10 1 -0.000055525 0.000087816 0.000335925 11 1 -0.000015213 0.000008179 -0.000031153 12 6 -0.000142829 -0.000389492 -0.000095833 13 1 0.000040269 -0.000074840 -0.000325794 14 6 -0.000019617 -0.000003831 0.000040271 15 1 -0.000010787 0.000003000 0.000040631 16 1 0.000015030 -0.000030484 0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399651 RMS 0.000157107 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 13.19788 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730572 1.089749 0.262312 2 1 0 0.725839 1.066256 1.346935 3 1 0 1.206423 2.017902 -0.042880 4 6 0 1.518999 -0.076609 -0.277806 5 1 0 1.614978 -0.109143 -1.350389 6 6 0 2.066492 -1.022602 0.454826 7 1 0 1.987427 -1.027669 1.526860 8 1 0 2.613788 -1.834155 0.014493 9 6 0 -2.066473 -1.022639 -0.454826 10 1 0 -1.987408 -1.027704 -1.526861 11 1 0 -2.613756 -1.834202 -0.014494 12 6 0 -1.518998 -0.076636 0.277806 13 1 0 -1.614976 -0.109172 1.350389 14 6 0 -0.730592 1.089736 -0.262312 15 1 0 -0.725858 1.066243 -1.346934 16 1 0 -1.206459 2.017880 0.042880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751621 0.000000 4 C 1.507891 2.138931 2.130697 0.000000 5 H 2.195523 3.073709 2.529984 1.077360 0.000000 6 C 2.506745 2.637524 3.198764 1.315827 2.072938 7 H 2.768072 2.451223 3.514193 2.093026 3.043184 8 H 3.486708 3.708387 4.101501 2.091165 2.415821 9 C 3.577699 3.925153 4.486250 3.712401 3.897382 10 H 3.882288 4.472703 4.656014 3.841824 3.721838 11 H 4.450914 4.628070 5.425244 4.498681 4.758427 12 C 2.534021 2.736518 3.452224 3.088387 3.531838 13 H 2.850073 2.619362 3.798149 3.531838 4.210321 14 C 1.552492 2.170580 2.159090 2.534021 2.850073 15 H 2.170580 3.060123 2.517920 2.736518 2.619362 16 H 2.159089 2.517920 2.414405 3.452224 3.798149 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 C 4.231887 4.512340 4.773224 0.000000 10 H 4.512340 5.012437 4.919059 1.074958 0.000000 11 H 4.773224 4.919060 5.227624 1.073334 1.824829 12 C 3.712402 3.841825 4.498681 1.315827 2.093026 13 H 3.897383 3.721839 4.758427 2.072938 3.043184 14 C 3.577699 3.882289 4.450914 2.506745 2.768072 15 H 3.925154 4.472704 4.628070 2.637524 2.451223 16 H 4.486250 4.656015 5.425244 3.198764 3.514193 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486708 1.507891 2.195523 0.000000 15 H 3.708387 2.138931 3.073708 1.084887 0.000000 16 H 4.101501 2.130697 2.529984 1.086759 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327343 2.2748020 1.8233789 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2354695436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578883 A.U. after 10 cycles Convg = 0.2506D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.11D-07 5.80D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.85D-10 3.51D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.27D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016890 0.000000254 -0.000031438 2 1 0.000009135 0.000001703 -0.000039789 3 1 -0.000015102 -0.000029854 -0.000000439 4 6 0.000154644 -0.000369887 0.000099028 5 1 -0.000028268 -0.000063902 0.000328416 6 6 0.000027922 0.000377666 0.000027554 7 1 0.000039624 0.000076168 -0.000339801 8 1 0.000012387 0.000007851 0.000029053 9 6 -0.000027926 0.000377678 -0.000027550 10 1 -0.000039628 0.000076158 0.000339801 11 1 -0.000012380 0.000007864 -0.000029054 12 6 -0.000154646 -0.000369909 -0.000099035 13 1 0.000028267 -0.000063909 -0.000328406 14 6 -0.000016876 0.000000261 0.000031419 15 1 -0.000009139 0.000001707 0.000039806 16 1 0.000015097 -0.000029850 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377678 RMS 0.000152126 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 13.51214 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731607 1.086715 0.258679 2 1 0 0.732390 1.071259 1.343487 3 1 0 1.207811 2.011762 -0.055523 4 6 0 1.515974 -0.084980 -0.276039 5 1 0 1.589460 -0.137603 -1.349572 6 6 0 2.087118 -1.011899 0.462972 7 1 0 2.031151 -0.996492 1.536380 8 1 0 2.631922 -1.827386 0.026862 9 6 0 -2.087100 -1.011936 -0.462973 10 1 0 -2.031133 -0.996528 -1.536381 11 1 0 -2.631889 -1.827433 -0.026863 12 6 0 -1.515973 -0.085006 0.276039 13 1 0 -1.589458 -0.137631 1.349571 14 6 0 -0.731627 1.086703 -0.258679 15 1 0 -0.732409 1.071247 -1.343487 16 1 0 -1.207847 2.011740 0.055524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084918 0.000000 3 H 1.086832 1.751513 0.000000 4 C 1.507987 2.138634 2.130708 0.000000 5 H 2.195755 3.073838 2.537713 1.077331 0.000000 6 C 2.506656 2.636313 3.191323 1.315873 2.073010 7 H 2.767867 2.449405 3.501662 2.093113 3.043271 8 H 3.486678 3.707273 4.095599 2.091188 2.415918 9 C 3.587510 3.943669 4.490568 3.725095 3.881702 10 H 3.898060 4.495157 4.661920 3.873157 3.725767 11 H 4.459474 4.647435 5.429874 4.505886 4.735491 12 C 2.534729 2.744364 3.453313 3.081800 3.505580 13 H 2.841904 2.617715 3.797222 3.505580 4.170239 14 C 1.552003 2.170373 2.158339 2.534729 2.841904 15 H 2.170373 3.060304 2.511548 2.744364 2.617715 16 H 2.158339 2.511548 2.418209 3.453313 3.797222 6 7 8 9 10 6 C 0.000000 7 H 1.074976 0.000000 8 H 1.073323 1.824817 0.000000 9 C 4.275683 4.577951 4.813945 0.000000 10 H 4.577951 5.093526 4.987798 1.074976 0.000000 11 H 4.813945 4.987798 5.264085 1.073323 1.824817 12 C 3.725096 3.873158 4.505886 1.315873 2.093113 13 H 3.881703 3.725768 4.735492 2.073010 3.043271 14 C 3.587510 3.898061 4.459474 2.506656 2.767866 15 H 3.943669 4.495157 4.647435 2.636313 2.449405 16 H 4.490568 4.661921 5.429874 3.191323 3.501662 11 12 13 14 15 11 H 0.000000 12 C 2.091188 0.000000 13 H 2.415919 1.077331 0.000000 14 C 3.486678 1.507987 2.195754 0.000000 15 H 3.707273 2.138634 3.073838 1.084918 0.000000 16 H 4.095600 2.130708 2.537713 1.086832 1.751513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5864611 2.2502003 1.8127341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0921560677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691618838 A.U. after 10 cycles Convg = 0.2641D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.11D-07 5.80D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.87D-10 3.61D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.46D-12 2.31D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013697 0.000004853 -0.000021345 2 1 0.000007189 0.000000341 -0.000037863 3 1 -0.000014721 -0.000028214 0.000002446 4 6 0.000167560 -0.000346896 0.000101221 5 1 -0.000015344 -0.000051966 0.000327262 6 6 -0.000024537 0.000351446 0.000000708 7 1 0.000022537 0.000063313 -0.000340196 8 1 0.000009187 0.000007123 0.000025941 9 6 0.000024533 0.000351459 -0.000000704 10 1 -0.000022542 0.000063303 0.000340196 11 1 -0.000009180 0.000007135 -0.000025942 12 6 -0.000167563 -0.000346917 -0.000101228 13 1 0.000015343 -0.000051973 -0.000327253 14 6 -0.000013684 0.000004860 0.000021327 15 1 -0.000007192 0.000000345 0.000037880 16 1 0.000014717 -0.000028211 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351459 RMS 0.000146778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 13.82657 # 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 0.732540 1.083436 0.255316 2 1 0 0.738451 1.075851 1.340218 3 1 0 1.209066 2.005408 -0.067544 4 6 0 1.513255 -0.093359 -0.273833 5 1 0 1.564680 -0.166059 -1.347440 6 6 0 2.107953 -1.000950 0.470660 7 1 0 2.074642 -0.965054 1.544533 8 1 0 2.650628 -1.820146 0.038893 9 6 0 -2.107935 -1.000987 -0.470661 10 1 0 -2.074624 -0.965090 -1.544533 11 1 0 -2.650596 -1.820193 -0.038894 12 6 0 -1.513253 -0.093386 0.273833 13 1 0 -1.564677 -0.166087 1.347440 14 6 0 -0.732559 1.083423 -0.255316 15 1 0 -0.738470 1.075838 -1.340217 16 1 0 -1.209102 2.005387 0.067545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086899 1.751385 0.000000 4 C 1.508099 2.138348 2.130707 0.000000 5 H 2.196024 3.073841 2.545558 1.077293 0.000000 6 C 2.506551 2.635292 3.183685 1.315924 2.073084 7 H 2.767603 2.447946 3.488790 2.093194 3.043347 8 H 3.486644 3.706301 4.089535 2.091222 2.416031 9 C 3.597243 3.961622 4.494821 3.738388 3.867033 10 H 3.913577 4.516705 4.667760 3.904801 3.731197 11 H 4.468022 4.666332 5.434431 4.513846 4.713491 12 C 2.535515 2.752174 3.454345 3.075661 3.479580 13 H 2.833945 2.616651 3.796212 3.479580 4.129800 14 C 1.551534 2.170174 2.157597 2.535515 2.833945 15 H 2.170174 3.060397 2.505334 2.752174 2.616651 16 H 2.157597 2.505334 2.421938 3.454345 3.796212 6 7 8 9 10 6 C 0.000000 7 H 1.074988 0.000000 8 H 1.073313 1.824800 0.000000 9 C 4.319698 4.642870 4.855367 0.000000 10 H 4.642870 5.172885 5.056320 1.074988 0.000000 11 H 4.855367 5.056320 5.301795 1.073313 1.824800 12 C 3.738388 3.904801 4.513846 1.315924 2.093194 13 H 3.867033 3.731198 4.713491 2.073084 3.043347 14 C 3.597243 3.913577 4.468022 2.506551 2.767603 15 H 3.961622 4.516705 4.666332 2.635292 2.447946 16 H 4.494821 4.667760 5.434431 3.183685 3.488790 11 12 13 14 15 11 H 0.000000 12 C 2.091222 0.000000 13 H 2.416031 1.077293 0.000000 14 C 3.486644 1.508099 2.196024 0.000000 15 H 3.706301 2.138349 3.073841 1.084944 0.000000 16 H 4.089535 2.130707 2.545558 1.086899 1.751385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6438651 2.2255663 1.8017801 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9477279512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691647519 A.U. after 10 cycles Convg = 0.2814D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-05 6.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 5.79D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.89D-10 3.68D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.46D-12 2.37D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010208 0.000010453 -0.000010559 2 1 0.000005016 -0.000000914 -0.000034568 3 1 -0.000013749 -0.000025297 0.000005169 4 6 0.000180647 -0.000320421 0.000102188 5 1 -0.000001807 -0.000039335 0.000320977 6 6 -0.000084331 0.000320266 -0.000028517 7 1 0.000004335 0.000049469 -0.000335804 8 1 0.000005438 0.000005777 0.000021648 9 6 0.000084329 0.000320280 0.000028520 10 1 -0.000004339 0.000049460 0.000335806 11 1 -0.000005431 0.000005788 -0.000021649 12 6 -0.000180648 -0.000320440 -0.000102195 13 1 0.000001806 -0.000039343 -0.000320969 14 6 -0.000010198 0.000010458 0.000010542 15 1 -0.000005020 -0.000000912 0.000034584 16 1 0.000013744 -0.000025291 -0.000005173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335806 RMS 0.000141273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 14.14093 # 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 0.733318 1.079797 0.252383 2 1 0 0.743735 1.079659 1.337299 3 1 0 1.210129 1.998861 -0.078454 4 6 0 1.511060 -0.101627 -0.271171 5 1 0 1.541141 -0.194074 -1.344017 6 6 0 2.129158 -0.989760 0.477811 7 1 0 2.117793 -0.933677 1.551276 8 1 0 2.670289 -1.812234 0.050383 9 6 0 -2.129141 -0.989797 -0.477811 10 1 0 -2.117777 -0.933714 -1.551276 11 1 0 -2.670256 -1.812281 -0.050384 12 6 0 -1.511058 -0.101654 0.271171 13 1 0 -1.541138 -0.194102 1.344017 14 6 0 -0.733337 1.079784 -0.252383 15 1 0 -0.743754 1.079647 -1.337298 16 1 0 -1.210164 1.998840 0.078455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084965 0.000000 3 H 1.086960 1.751231 0.000000 4 C 1.508228 2.138083 2.130669 0.000000 5 H 2.196319 3.073712 2.553465 1.077242 0.000000 6 C 2.506442 2.634504 3.175831 1.315979 2.073146 7 H 2.767304 2.446906 3.475580 2.093262 3.043396 8 H 3.486617 3.705511 4.083272 2.091264 2.416147 9 C 3.606948 3.978780 4.499143 3.752680 3.854147 10 H 3.928887 4.537156 4.673774 3.936939 3.738676 11 H 4.476617 4.684477 5.439024 4.523106 4.693394 12 C 2.536415 2.759750 3.455323 3.070396 3.454459 13 H 2.826240 2.615943 3.794994 3.454459 4.089739 14 C 1.551086 2.169984 2.156853 2.536415 2.826240 15 H 2.169984 3.060407 2.499461 2.759750 2.615943 16 H 2.156853 2.499461 2.425374 3.455323 3.794994 6 7 8 9 10 6 C 0.000000 7 H 1.074989 0.000000 8 H 1.073304 1.824772 0.000000 9 C 4.364209 4.707100 4.897950 0.000000 10 H 4.707100 5.250322 5.124713 1.074989 0.000000 11 H 4.897950 5.124713 5.341496 1.073304 1.824772 12 C 3.752680 3.936940 4.523106 1.315979 2.093262 13 H 3.854148 3.738677 4.693394 2.073146 3.043396 14 C 3.606948 3.928888 4.476618 2.506442 2.767304 15 H 3.978780 4.537157 4.684477 2.634504 2.446906 16 H 4.499143 4.673774 5.439025 3.175831 3.475580 11 12 13 14 15 11 H 0.000000 12 C 2.091264 0.000000 13 H 2.416147 1.077242 0.000000 14 C 3.486617 1.508228 2.196319 0.000000 15 H 3.705511 2.138083 3.073712 1.084965 0.000000 16 H 4.083272 2.130669 2.553465 1.086960 1.751231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7055280 2.2005753 1.7903613 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7985901811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691663375 A.U. after 10 cycles Convg = 0.2979D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.89D-05 6.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 5.77D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.91D-10 3.73D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-12 2.38D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006748 0.000017368 -0.000000213 2 1 0.000002744 -0.000001693 -0.000029262 3 1 -0.000011817 -0.000020536 0.000007145 4 6 0.000191340 -0.000290198 0.000102142 5 1 0.000011643 -0.000026703 0.000305596 6 6 -0.000152637 0.000283059 -0.000060010 7 1 -0.000014440 0.000035135 -0.000322482 8 1 0.000000873 0.000003567 0.000015789 9 6 0.000152640 0.000283083 0.000060014 10 1 0.000014437 0.000035126 0.000322488 11 1 -0.000000869 0.000003575 -0.000015792 12 6 -0.000191344 -0.000290220 -0.000102152 13 1 -0.000011644 -0.000026707 -0.000305593 14 6 -0.000006738 0.000017362 0.000000197 15 1 -0.000002745 -0.000001692 0.000029281 16 1 0.000011809 -0.000020527 -0.000007147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322488 RMS 0.000135410 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733384 1.080014 0.252182 2 1 0 0.744098 1.080362 1.337058 3 1 0 1.210289 1.998785 -0.079207 4 6 0 1.510576 -0.101920 -0.271001 5 1 0 1.540012 -0.195231 -1.343393 6 6 0 2.128656 -0.989684 0.477804 7 1 0 2.117890 -0.932724 1.550820 8 1 0 2.669232 -1.812656 0.050678 9 6 0 -2.128639 -0.989722 -0.477805 10 1 0 -2.117873 -0.932761 -1.550818 11 1 0 -2.669202 -1.812706 -0.050677 12 6 0 -1.510574 -0.101947 0.271001 13 1 0 -1.540009 -0.195259 1.343394 14 6 0 -0.733403 1.080001 -0.252181 15 1 0 -0.744117 1.080349 -1.337057 16 1 0 -1.210325 1.998764 0.079208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751183 0.000000 4 C 1.508216 2.138021 2.130709 0.000000 5 H 2.196078 3.073343 2.553544 1.076846 0.000000 6 C 2.506261 2.634466 3.175627 1.315621 2.072298 7 H 2.766665 2.446531 3.474834 2.092391 3.042090 8 H 3.486495 3.705464 4.083193 2.091071 2.415499 9 C 3.606641 3.978893 4.498721 3.751645 3.852202 10 H 3.928325 4.536890 4.672929 3.936225 3.737259 11 H 4.476287 4.684684 5.438633 4.521712 4.690931 12 C 2.536283 2.760050 3.455259 3.069383 3.452687 13 H 2.825841 2.616179 3.794965 3.452688 4.087219 14 C 1.551078 2.169952 2.156855 2.536283 2.825841 15 H 2.169951 3.060339 2.499083 2.760050 2.616179 16 H 2.156855 2.499083 2.425792 3.455260 3.794965 6 7 8 9 10 6 C 0.000000 7 H 1.074581 0.000000 8 H 1.073285 1.824469 0.000000 9 C 4.363227 4.706546 4.896537 0.000000 10 H 4.706544 5.249938 5.124001 1.074577 0.000000 11 H 4.896540 5.124004 5.339396 1.073290 1.824470 12 C 3.751645 3.936227 4.521708 1.315621 2.092388 13 H 3.852202 3.737259 4.690927 2.072299 3.042088 14 C 3.606641 3.928326 4.476283 2.506261 2.766664 15 H 3.978893 4.536892 4.684681 2.634466 2.446531 16 H 4.498721 4.672930 5.438630 3.175627 3.474833 11 12 13 14 15 11 H 0.000000 12 C 2.091075 0.000000 13 H 2.415501 1.076847 0.000000 14 C 3.486500 1.508216 2.196079 0.000000 15 H 3.705469 2.138021 3.073343 1.084929 0.000000 16 H 4.083197 2.130709 2.553545 1.086921 1.751183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7056735 2.2016469 1.7909043 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8287182950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691664332 A.U. after 8 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.89D-05 6.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 5.76D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.90D-10 3.74D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-12 2.37D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001534 -0.000007648 -0.000005539 2 1 0.000000887 0.000000578 -0.000000720 3 1 0.000000115 -0.000001237 -0.000001764 4 6 -0.000003992 -0.000016545 0.000006596 5 1 -0.000004077 -0.000004977 0.000000497 6 6 0.000041282 0.000025208 0.000017350 7 1 0.000007435 0.000005473 -0.000001718 8 1 0.000004839 -0.000000855 0.000000876 9 6 -0.000043123 0.000022314 -0.000013460 10 1 -0.000007436 0.000005569 -0.000000913 11 1 -0.000003043 0.000001878 -0.000002256 12 6 0.000004002 -0.000016569 -0.000005676 13 1 0.000004092 -0.000004920 -0.000001273 14 6 -0.000001534 -0.000007578 0.000005659 15 1 -0.000000883 0.000000593 0.000000595 16 1 -0.000000098 -0.000001282 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043123 RMS 0.000011487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000799752 Magnitude of analytic gradient = 0.0000795829 Magnitude of difference = 0.0000019950 Angle between gradients (degrees)= 1.4048 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31485 NET REACTION COORDINATE UP TO THIS POINT = 14.45578 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000797 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31439 3 -0.00465 0.62866 4 -0.00964 0.94294 5 -0.01551 1.25719 6 -0.02166 1.57143 7 -0.02767 1.88563 8 -0.03324 2.19979 9 -0.03822 2.51385 10 -0.04255 2.82779 11 -0.04629 3.14173 12 -0.04954 3.45578 13 -0.05240 3.76998 14 -0.05491 4.08425 15 -0.05712 4.39856 16 -0.05907 4.71288 17 -0.06079 5.02722 18 -0.06230 5.34155 19 -0.06364 5.65588 20 -0.06481 5.97021 21 -0.06584 6.28455 22 -0.06674 6.59887 23 -0.06754 6.91322 24 -0.06823 7.22758 25 -0.06884 7.54195 26 -0.06936 7.85629 27 -0.06981 8.17065 28 -0.07018 8.48494 29 -0.07050 8.79924 30 -0.07077 9.11348 31 -0.07099 9.42764 32 -0.07117 9.74172 33 -0.07132 10.05574 34 -0.07145 10.36971 35 -0.07156 10.68386 36 -0.07167 10.99806 37 -0.07176 11.31225 38 -0.07185 11.62642 39 -0.07193 11.94055 40 -0.07201 12.25516 41 -0.07208 12.56944 42 -0.07215 12.88368 43 -0.07221 13.19788 44 -0.07226 13.51214 45 -0.07230 13.82657 46 -0.07233 14.14093 47 -0.07234 14.45578 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733384 1.080014 0.252182 2 1 0 0.744098 1.080362 1.337058 3 1 0 1.210289 1.998785 -0.079207 4 6 0 1.510576 -0.101920 -0.271001 5 1 0 1.540012 -0.195231 -1.343393 6 6 0 2.128656 -0.989684 0.477804 7 1 0 2.117890 -0.932724 1.550820 8 1 0 2.669232 -1.812656 0.050678 9 6 0 -2.128639 -0.989722 -0.477805 10 1 0 -2.117873 -0.932761 -1.550818 11 1 0 -2.669202 -1.812706 -0.050677 12 6 0 -1.510574 -0.101947 0.271001 13 1 0 -1.540009 -0.195259 1.343394 14 6 0 -0.733403 1.080001 -0.252181 15 1 0 -0.744117 1.080349 -1.337057 16 1 0 -1.210325 1.998764 0.079208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751183 0.000000 4 C 1.508216 2.138021 2.130709 0.000000 5 H 2.196078 3.073343 2.553544 1.076846 0.000000 6 C 2.506261 2.634466 3.175627 1.315621 2.072298 7 H 2.766665 2.446531 3.474834 2.092391 3.042090 8 H 3.486495 3.705464 4.083193 2.091071 2.415499 9 C 3.606641 3.978893 4.498721 3.751645 3.852202 10 H 3.928325 4.536890 4.672929 3.936225 3.737259 11 H 4.476287 4.684684 5.438633 4.521712 4.690931 12 C 2.536283 2.760050 3.455259 3.069383 3.452687 13 H 2.825841 2.616179 3.794965 3.452688 4.087219 14 C 1.551078 2.169952 2.156855 2.536283 2.825841 15 H 2.169951 3.060339 2.499083 2.760050 2.616179 16 H 2.156855 2.499083 2.425792 3.455260 3.794965 6 7 8 9 10 6 C 0.000000 7 H 1.074581 0.000000 8 H 1.073285 1.824469 0.000000 9 C 4.363227 4.706546 4.896537 0.000000 10 H 4.706544 5.249938 5.124001 1.074577 0.000000 11 H 4.896540 5.124004 5.339396 1.073290 1.824470 12 C 3.751645 3.936227 4.521708 1.315621 2.092388 13 H 3.852202 3.737259 4.690927 2.072299 3.042088 14 C 3.606641 3.928326 4.476283 2.506261 2.766664 15 H 3.978893 4.536892 4.684681 2.634466 2.446531 16 H 4.498721 4.672930 5.438630 3.175627 3.474833 11 12 13 14 15 11 H 0.000000 12 C 2.091075 0.000000 13 H 2.415501 1.076847 0.000000 14 C 3.486500 1.508216 2.196079 0.000000 15 H 3.705469 2.138021 3.073343 1.084929 0.000000 16 H 4.083197 2.130709 2.553545 1.086921 1.751183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7056735 2.2016469 1.7909043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64689 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52317 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19074 0.19598 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32491 0.33130 0.35811 0.36386 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84699 0.90400 0.93233 Alpha virt. eigenvalues -- 0.94703 0.94795 1.01732 1.02436 1.05225 Alpha virt. eigenvalues -- 1.08839 1.09194 1.12128 1.12278 1.14940 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35044 1.37237 1.40348 1.40374 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62205 1.62850 1.65959 Alpha virt. eigenvalues -- 1.72738 1.77104 1.97781 2.18739 2.25871 Alpha virt. eigenvalues -- 2.48886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458832 0.391211 0.387699 0.267377 -0.041281 -0.078366 2 H 0.391211 0.500922 -0.023234 -0.050449 0.002268 0.001950 3 H 0.387699 -0.023234 0.503914 -0.048756 -0.000202 0.000599 4 C 0.267377 -0.050449 -0.048756 5.266844 0.398168 0.548922 5 H -0.041281 0.002268 -0.000202 0.398168 0.461291 -0.040248 6 C -0.078366 0.001950 0.000599 0.548922 -0.040248 5.187326 7 H -0.001972 0.002360 0.000077 -0.055037 0.002329 0.399967 8 H 0.002629 0.000056 -0.000064 -0.051152 -0.002167 0.396367 9 C 0.000824 0.000086 -0.000049 0.000718 0.000054 -0.000061 10 H 0.000000 0.000004 0.000000 0.000031 0.000029 0.000000 11 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000005 12 C -0.090587 -0.001294 0.003922 0.001661 0.000176 0.000718 13 H -0.000368 0.001947 -0.000026 0.000176 0.000018 0.000054 14 C 0.248156 -0.041211 -0.044980 -0.090587 -0.000368 0.000824 15 H -0.041211 0.002906 -0.001247 -0.001294 0.001947 0.000086 16 H -0.044980 -0.001247 -0.001428 0.003922 -0.000026 -0.000049 7 8 9 10 11 12 1 C -0.001972 0.002629 0.000824 0.000000 -0.000071 -0.090587 2 H 0.002360 0.000056 0.000086 0.000004 0.000001 -0.001294 3 H 0.000077 -0.000064 -0.000049 0.000000 0.000001 0.003922 4 C -0.055037 -0.051152 0.000718 0.000031 0.000006 0.001661 5 H 0.002329 -0.002167 0.000054 0.000029 0.000001 0.000176 6 C 0.399967 0.396367 -0.000061 0.000000 0.000005 0.000718 7 H 0.471945 -0.021816 0.000000 0.000000 0.000000 0.000031 8 H -0.021816 0.467258 0.000005 0.000000 0.000000 0.000006 9 C 0.000000 0.000005 5.187326 0.399967 0.396367 0.548922 10 H 0.000000 0.000000 0.399967 0.471945 -0.021816 -0.055037 11 H 0.000000 0.000000 0.396367 -0.021816 0.467259 -0.051152 12 C 0.000031 0.000006 0.548922 -0.055037 -0.051152 5.266844 13 H 0.000029 0.000001 -0.040248 0.002329 -0.002167 0.398168 14 C 0.000000 -0.000071 -0.078366 -0.001972 0.002629 0.267377 15 H 0.000004 0.000001 0.001950 0.002360 0.000056 -0.050449 16 H 0.000000 0.000001 0.000599 0.000077 -0.000064 -0.048756 13 14 15 16 1 C -0.000368 0.248156 -0.041211 -0.044980 2 H 0.001947 -0.041211 0.002906 -0.001247 3 H -0.000026 -0.044980 -0.001247 -0.001428 4 C 0.000176 -0.090587 -0.001294 0.003922 5 H 0.000018 -0.000368 0.001947 -0.000026 6 C 0.000054 0.000824 0.000086 -0.000049 7 H 0.000029 0.000000 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 C -0.040248 -0.078366 0.001950 0.000599 10 H 0.002329 -0.001972 0.002360 0.000077 11 H -0.002167 0.002629 0.000056 -0.000064 12 C 0.398168 0.267377 -0.050449 -0.048756 13 H 0.461292 -0.041281 0.002268 -0.000202 14 C -0.041281 5.458832 0.391211 0.387699 15 H 0.002268 0.391211 0.500922 -0.023234 16 H -0.000202 0.387699 -0.023234 0.503914 Mulliken atomic charges: 1 1 C -0.457892 2 H 0.213725 3 H 0.223772 4 C -0.190552 5 H 0.218011 6 C -0.418093 7 H 0.202082 8 H 0.208946 9 C -0.418093 10 H 0.202083 11 H 0.208945 12 C -0.190551 13 H 0.218011 14 C -0.457892 15 H 0.213725 16 H 0.223772 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020395 4 C 0.027460 6 C -0.007065 9 C -0.007065 12 C 0.027460 14 C -0.020395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.914666 2 H 0.384194 3 H 0.500335 4 C -0.474593 5 H 0.410217 6 C -0.910246 7 H 0.408716 8 H 0.596043 9 C -0.910246 10 H 0.408716 11 H 0.596043 12 C -0.474593 13 H 0.410217 14 C -0.914666 15 H 0.384194 16 H 0.500335 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030137 2 H 0.000000 3 H 0.000000 4 C -0.064376 5 H 0.000000 6 C 0.094513 7 H 0.000000 8 H 0.000000 9 C 0.094513 10 H 0.000000 11 H 0.000000 12 C -0.064376 13 H 0.000000 14 C -0.030137 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8333 YY= -38.3577 ZZ= -36.2951 XY= 0.0000 XZ= -0.1890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0046 YY= 0.4710 ZZ= 2.5336 XY= 0.0000 XZ= -0.1890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.8379 ZZZ= 0.0000 XYY= -0.0001 XXY= -8.2029 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.0582 YYZ= 0.0000 XYZ= -0.7248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9930 YYYY= -251.7576 ZZZZ= -100.7011 XXXY= -0.0027 XXXZ= -38.1545 YYYX= -0.0014 YYYZ= -0.0004 ZZZX= -31.9027 ZZZY= -0.0003 XXYY= -133.8309 XXZZ= -120.4786 YYZZ= -62.2564 XXYZ= -0.0001 YYXZ= -13.5296 ZZXY= -0.0005 N-N= 2.188287182950D+02 E-N=-9.759108763749D+02 KE= 2.312795805641D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.996 0.000 50.690 6.577 0.000 52.379 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001534 -0.000007648 -0.000005539 2 1 0.000000887 0.000000578 -0.000000720 3 1 0.000000115 -0.000001237 -0.000001764 4 6 -0.000003992 -0.000016545 0.000006596 5 1 -0.000004077 -0.000004977 0.000000497 6 6 0.000041282 0.000025208 0.000017350 7 1 0.000007435 0.000005473 -0.000001718 8 1 0.000004839 -0.000000855 0.000000876 9 6 -0.000043123 0.000022314 -0.000013460 10 1 -0.000007436 0.000005569 -0.000000913 11 1 -0.000003043 0.000001878 -0.000002256 12 6 0.000004002 -0.000016569 -0.000005676 13 1 0.000004092 -0.000004920 -0.000001273 14 6 -0.000001534 -0.000007578 0.000005659 15 1 -0.000000883 0.000000593 0.000000595 16 1 -0.000000098 -0.000001282 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043123 RMS 0.000011487 This type of calculation cannot be archived. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 7 minutes 42.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 18:13:03 2009.