Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67446/Gau-18970.inp -scrdir=/home/scan-user-1/run/67446/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18971. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3055791.cx1b/rwf --------------------------------------------------------------- # irc=(maxpoints=100,calcall) rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------------------- chair_6-31G_ahl10_IRC --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.95065 1.21847 -0.25423 C 1.43107 0.00001 0.26039 H 1.31161 2.14519 0.19146 H 0.81415 1.29945 -1.33112 C 0.95067 -1.21845 -0.25424 H 1.82269 0.00001 1.27818 H 0.81415 -1.29942 -1.33113 H 1.31165 -2.14517 0.19142 C -0.95068 1.21845 0.25423 C -1.43107 -0.00002 -0.26039 H -1.31165 2.14516 -0.19146 H -0.81418 1.29944 1.33112 C -0.95065 -1.21847 0.25424 H -1.8227 -0.00003 -1.27817 H -0.81412 -1.29944 1.33113 H -1.31161 -2.1452 -0.19142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950652 1.218473 -0.254228 2 6 0 1.431070 0.000011 0.260393 3 1 0 1.311610 2.145187 0.191459 4 1 0 0.814145 1.299454 -1.331116 5 6 0 0.950672 -1.218449 -0.254242 6 1 0 1.822694 0.000008 1.278176 7 1 0 0.814147 -1.299417 -1.331127 8 1 0 1.311650 -2.145168 0.191419 9 6 0 -0.950678 1.218453 0.254228 10 6 0 -1.431069 -0.000019 -0.260393 11 1 0 -1.311652 2.145160 -0.191461 12 1 0 -0.814175 1.299440 1.331117 13 6 0 -0.950646 -1.218470 0.254241 14 1 0 -1.822697 -0.000029 -1.278174 15 1 0 -0.814123 -1.299435 1.331127 16 1 0 -1.311605 -2.145195 -0.191419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407226 0.000000 3 H 1.089829 2.149605 0.000000 4 H 1.088522 2.145239 1.811345 0.000000 5 C 2.436922 1.407223 3.412180 2.741921 0.000000 6 H 2.143216 1.090528 2.458445 3.084499 2.143214 7 H 2.741918 2.145237 3.798820 2.598871 1.088520 8 H 3.412184 2.149607 4.290355 3.798821 1.089829 9 C 1.968142 2.675325 2.445552 2.373705 3.132438 10 C 2.675323 2.909133 3.511177 2.806433 2.675313 11 H 2.445549 3.511176 2.651062 2.555982 4.054123 12 H 2.373708 2.806437 2.555987 3.120723 3.459453 13 C 3.132438 2.675314 4.054125 3.459449 1.968137 14 H 3.197605 3.599193 4.072549 2.940135 3.197587 15 H 3.459428 2.806407 4.205116 4.061160 2.373701 16 H 4.054135 3.511169 5.043335 4.205155 2.445547 6 7 8 9 10 6 H 0.000000 7 H 3.084499 0.000000 8 H 2.458452 1.811339 0.000000 9 C 3.197604 3.459426 4.054136 0.000000 10 C 3.599190 2.806404 3.511169 1.407226 0.000000 11 H 4.072546 4.205112 5.043335 1.089829 2.149606 12 H 2.940137 4.061162 4.205160 1.088523 2.145240 13 C 3.197584 2.373697 2.445547 2.436923 1.407223 14 H 4.452393 2.940095 4.072525 2.143215 1.090528 15 H 2.940095 3.120715 2.555995 2.741919 2.145237 16 H 4.072522 2.555992 2.651044 3.412184 2.149607 11 12 13 14 15 11 H 0.000000 12 H 1.811345 0.000000 13 C 3.412181 2.741926 0.000000 14 H 2.458444 3.084499 2.143214 0.000000 15 H 3.798821 2.598875 1.088521 3.084498 0.000000 16 H 4.290355 3.798824 1.089827 2.458452 1.811338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5156887 4.0707500 2.4595627 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6425737557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982728 A.U. after 12 cycles Convg = 0.6869D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 8.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D+01 8.80D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.97D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.02D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18651 -10.18651 -10.18650 -10.18649 -10.16932 Alpha occ. eigenvalues -- -10.16932 -0.80661 -0.74823 -0.69940 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54156 -0.46979 -0.44900 -0.43225 Alpha occ. eigenvalues -- -0.40031 -0.37182 -0.36420 -0.35734 -0.34747 Alpha occ. eigenvalues -- -0.33452 -0.26400 -0.19356 Alpha virt. eigenvalues -- -0.01105 0.06338 0.10945 0.11180 0.13037 Alpha virt. eigenvalues -- 0.14652 0.15192 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19793 0.19923 0.22337 0.30432 0.31680 Alpha virt. eigenvalues -- 0.35251 0.35295 0.50259 0.51124 0.51629 Alpha virt. eigenvalues -- 0.52407 0.57504 0.57622 0.60940 0.62541 Alpha virt. eigenvalues -- 0.63429 0.64917 0.66896 0.74325 0.74754 Alpha virt. eigenvalues -- 0.79563 0.80652 0.81037 0.83922 0.85962 Alpha virt. eigenvalues -- 0.86140 0.87825 0.90599 0.93801 0.94176 Alpha virt. eigenvalues -- 0.94262 0.96060 0.97662 1.04838 1.16485 Alpha virt. eigenvalues -- 1.17985 1.22340 1.24476 1.37522 1.39587 Alpha virt. eigenvalues -- 1.40567 1.52937 1.56357 1.58509 1.71513 Alpha virt. eigenvalues -- 1.73396 1.74581 1.80030 1.80951 1.89203 Alpha virt. eigenvalues -- 1.95380 2.01559 2.04015 2.08487 2.08610 Alpha virt. eigenvalues -- 2.09158 2.24296 2.24557 2.26392 2.27486 Alpha virt. eigenvalues -- 2.28693 2.29624 2.31002 2.47334 2.51677 Alpha virt. eigenvalues -- 2.58651 2.59415 2.76218 2.79190 2.81380 Alpha virt. eigenvalues -- 2.84775 4.14500 4.25313 4.26669 4.42178 Alpha virt. eigenvalues -- 4.42272 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092136 0.553040 0.359592 0.375401 -0.047588 -0.053289 2 C 0.553040 4.831027 -0.028091 -0.033102 0.553041 0.377868 3 H 0.359592 -0.028091 0.577308 -0.041718 0.005480 -0.007270 4 H 0.375401 -0.033102 -0.041718 0.575608 -0.008069 0.005623 5 C -0.047588 0.553041 0.005480 -0.008069 5.092136 -0.053289 6 H -0.053289 0.377868 -0.007270 0.005623 -0.053289 0.616971 7 H -0.008069 -0.033102 -0.000121 0.004820 0.375401 0.005623 8 H 0.005480 -0.028090 -0.000204 -0.000121 0.359592 -0.007270 9 C 0.148609 -0.040047 -0.009381 -0.023393 -0.021677 -0.001123 10 C -0.040048 -0.055267 0.002169 -0.007659 -0.040048 -0.000545 11 H -0.009381 0.002169 -0.000789 -0.002090 0.000565 -0.000048 12 H -0.023393 -0.007659 -0.002090 0.002411 -0.000151 0.001527 13 C -0.021677 -0.040048 0.000565 -0.000151 0.148608 -0.001124 14 H -0.001123 -0.000545 -0.000048 0.001527 -0.001124 0.000027 15 H -0.000151 -0.007659 -0.000044 0.000066 -0.023394 0.001527 16 H 0.000565 0.002169 -0.000002 -0.000044 -0.009381 -0.000048 7 8 9 10 11 12 1 C -0.008069 0.005480 0.148609 -0.040048 -0.009381 -0.023393 2 C -0.033102 -0.028090 -0.040047 -0.055267 0.002169 -0.007659 3 H -0.000121 -0.000204 -0.009381 0.002169 -0.000789 -0.002090 4 H 0.004820 -0.000121 -0.023393 -0.007659 -0.002090 0.002411 5 C 0.375401 0.359592 -0.021677 -0.040048 0.000565 -0.000151 6 H 0.005623 -0.007270 -0.001123 -0.000545 -0.000048 0.001527 7 H 0.575609 -0.041719 -0.000151 -0.007659 -0.000044 0.000066 8 H -0.041719 0.577308 0.000565 0.002169 -0.000002 -0.000044 9 C -0.000151 0.000565 5.092135 0.553040 0.359592 0.375401 10 C -0.007659 0.002169 0.553040 4.831028 -0.028091 -0.033102 11 H -0.000044 -0.000002 0.359592 -0.028091 0.577309 -0.041719 12 H 0.000066 -0.000044 0.375401 -0.033102 -0.041719 0.575608 13 C -0.023394 -0.009381 -0.047588 0.553041 0.005480 -0.008069 14 H 0.001527 -0.000048 -0.053289 0.377868 -0.007270 0.005623 15 H 0.002411 -0.002090 -0.008069 -0.033102 -0.000121 0.004820 16 H -0.002090 -0.000789 0.005480 -0.028090 -0.000204 -0.000121 13 14 15 16 1 C -0.021677 -0.001123 -0.000151 0.000565 2 C -0.040048 -0.000545 -0.007659 0.002169 3 H 0.000565 -0.000048 -0.000044 -0.000002 4 H -0.000151 0.001527 0.000066 -0.000044 5 C 0.148608 -0.001124 -0.023394 -0.009381 6 H -0.001124 0.000027 0.001527 -0.000048 7 H -0.023394 0.001527 0.002411 -0.002090 8 H -0.009381 -0.000048 -0.002090 -0.000789 9 C -0.047588 -0.053289 -0.008069 0.005480 10 C 0.553041 0.377868 -0.033102 -0.028090 11 H 0.005480 -0.007270 -0.000121 -0.000204 12 H -0.008069 0.005623 0.004820 -0.000121 13 C 5.092136 -0.053289 0.375401 0.359592 14 H -0.053289 0.616971 0.005623 -0.007270 15 H 0.375401 0.005623 0.575609 -0.041719 16 H 0.359592 -0.007270 -0.041719 0.577308 Mulliken atomic charges: 1 1 C -0.330104 2 C -0.045704 3 H 0.144644 4 H 0.150891 5 C -0.330104 6 H 0.114842 7 H 0.150891 8 H 0.144644 9 C -0.330104 10 C -0.045705 11 H 0.144644 12 H 0.150891 13 C -0.330104 14 H 0.114842 15 H 0.150891 16 H 0.144644 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034569 2 C 0.069138 5 C -0.034569 9 C -0.034569 10 C 0.069137 13 C -0.034569 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126107 2 C -0.199435 3 H -0.001707 4 H -0.029275 5 C 0.126106 6 H 0.009185 7 H -0.029275 8 H -0.001706 9 C 0.126106 10 C -0.199434 11 H -0.001707 12 H -0.029275 13 C 0.126106 14 H 0.009185 15 H -0.029275 16 H -0.001705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095125 2 C -0.190250 3 H 0.000000 4 H 0.000000 5 C 0.095125 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095124 10 C -0.190250 11 H 0.000000 12 H 0.000000 13 C 0.095125 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5117 ZZ= -36.3833 XY= -0.0001 XZ= 1.6710 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2996 YY= 2.5857 ZZ= 1.7140 XY= -0.0001 XZ= 1.6710 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9953 YYYY= -319.7157 ZZZZ= -91.3047 XXXY= -0.0005 XXXZ= 10.2013 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4179 ZZZY= 0.0000 XXYY= -111.3901 XXZZ= -73.1143 YYZZ= -70.6190 XXYZ= 0.0000 YYXZ= 3.3204 ZZXY= 0.0000 N-N= 2.306425737557D+02 E-N=-1.003422519094D+03 KE= 2.321983302553D+02 Exact polarizability: 72.820 0.000 75.899 6.011 0.000 53.229 Approx polarizability: 136.408 0.000 119.596 14.489 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075985 0.000127985 -0.000036183 2 6 0.000199655 0.000001975 0.000120924 3 1 0.000012720 0.000016043 0.000006921 4 1 0.000022811 0.000016541 -0.000033393 5 6 -0.000076495 -0.000130959 -0.000036590 6 1 0.000000219 -0.000000031 0.000001490 7 1 0.000023213 -0.000016143 -0.000034703 8 1 0.000012838 -0.000015587 0.000007615 9 6 0.000076533 0.000128774 0.000036908 10 6 -0.000200191 0.000001503 -0.000120768 11 1 -0.000012979 0.000015831 -0.000006916 12 1 -0.000022713 0.000016293 0.000032807 13 6 0.000076495 -0.000129533 0.000037603 14 1 -0.000000076 -0.000000114 -0.000001884 15 1 -0.000022900 -0.000016147 0.000034374 16 1 -0.000013145 -0.000016433 -0.000008205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200191 RMS 0.000066842 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 0.3237 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 0.926699 1.220382 -0.249884 2 6 0 1.431070 -0.003731 0.260393 3 1 0 1.304160 2.143682 0.191120 4 1 0 0.820035 1.301204 -1.331556 5 6 0 0.974625 -1.216540 -0.258586 6 1 0 1.822694 -0.001390 1.278176 7 1 0 0.808257 -1.297667 -1.330686 8 1 0 1.319100 -2.146673 0.191759 9 6 0 -0.926725 1.220363 0.249884 10 6 0 -1.431069 -0.003761 -0.260393 11 1 0 -1.304202 2.143655 -0.191121 12 1 0 -0.820065 1.301190 1.331557 13 6 0 -0.974599 -1.216561 0.258585 14 1 0 -1.822698 -0.001427 -1.278174 15 1 0 -0.808233 -1.297685 1.330687 16 1 0 -1.319055 -2.146700 -0.191759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418882 0.000000 3 H 1.090616 2.152275 0.000000 4 H 1.089919 2.147212 1.806291 0.000000 5 C 2.437408 1.395918 3.406159 2.741203 0.000000 6 H 2.151860 1.090531 2.460062 3.084279 2.134818 7 H 2.742760 2.143292 3.795352 2.598898 1.087961 8 H 3.418492 2.146962 4.290381 3.802290 1.089322 9 C 1.919622 2.656636 2.415123 2.357681 3.132438 10 C 2.656634 2.909133 3.506687 2.813857 2.694104 11 H 2.415120 3.506686 2.636220 2.553957 4.060605 12 H 2.357683 2.813862 2.553962 3.127635 3.476842 13 C 3.132438 2.694105 4.060607 3.476838 2.016666 14 H 3.179525 3.599194 4.066639 2.946817 3.215754 15 H 3.442217 2.798986 4.195692 4.061160 2.389761 16 H 4.047719 3.515671 5.043335 4.214604 2.476011 6 7 8 9 10 6 H 0.000000 7 H 3.084734 0.000000 8 H 2.456858 1.816483 0.000000 9 C 3.179524 3.442214 4.047720 0.000000 10 C 3.599191 2.798983 3.515671 1.418881 0.000000 11 H 4.066637 4.195687 5.043335 1.090616 2.152276 12 H 2.946819 4.061162 4.214608 1.089920 2.147214 13 C 3.215752 2.389757 2.476011 2.437409 1.395918 14 H 4.452393 2.933415 4.078440 2.151859 1.090530 15 H 2.933415 3.113832 2.558023 2.742761 2.143291 16 H 4.078438 2.558021 2.665886 3.418491 2.146962 11 12 13 14 15 11 H 0.000000 12 H 1.806291 0.000000 13 C 3.406160 2.741208 0.000000 14 H 2.460060 3.084279 2.134819 0.000000 15 H 3.795354 2.598902 1.087961 3.084733 0.000000 16 H 4.290381 3.802292 1.089320 2.456858 1.816481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5156355 4.0698056 2.4592207 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6434009874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557610620 A.U. after 12 cycles Convg = 0.2748D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+02 8.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D+01 8.52D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 7.11D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-04 2.56D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 6.95D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 1.95D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006436876 0.000751123 0.000923194 2 6 0.000130474 -0.000933612 0.000272191 3 1 -0.000149148 -0.000072643 -0.000032589 4 1 0.000094917 0.000037517 0.000219371 5 6 0.006451412 0.000202022 -0.001464773 6 1 0.000038473 -0.000030620 -0.000001945 7 1 -0.000136364 0.000041305 0.000233383 8 1 0.000210208 0.000004742 -0.000023759 9 6 0.006437395 0.000752032 -0.000922471 10 6 -0.000130989 -0.000934083 -0.000272029 11 1 0.000148889 -0.000072852 0.000032593 12 1 -0.000094817 0.000037269 -0.000219956 13 6 -0.006451409 0.000203307 0.001465771 14 1 -0.000038329 -0.000030701 0.000001553 15 1 0.000136675 0.000041303 -0.000233706 16 1 -0.000210513 0.000003892 0.000023170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451412 RMS 0.001913053 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 = 0.32366 NET REACTION COORDINATE UP TO THIS POINT = 0.32366 # 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 0.903169 1.222564 -0.245536 2 6 0 1.431092 -0.007323 0.260791 3 1 0 1.297621 2.142168 0.190353 4 1 0 0.824025 1.302945 -1.330658 5 6 0 0.998953 -1.215063 -0.263004 6 1 0 1.824650 -0.002645 1.277817 7 1 0 0.801304 -1.296029 -1.329019 8 1 0 1.328521 -2.148084 0.191375 9 6 0 -0.903195 1.222545 0.245536 10 6 0 -1.431092 -0.007353 -0.260790 11 1 0 -1.297667 2.142141 -0.190353 12 1 0 -0.824053 1.302929 1.330658 13 6 0 -0.998928 -1.215084 0.263003 14 1 0 -1.824650 -0.002683 -1.277816 15 1 0 -0.801277 -1.296046 1.329019 16 1 0 -1.328476 -2.148112 -0.191376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430975 0.000000 3 H 1.091451 2.154783 0.000000 4 H 1.090970 2.148963 1.800573 0.000000 5 C 2.439570 1.385547 3.400843 2.740593 0.000000 6 H 2.161219 1.090528 2.461821 3.083822 2.127407 7 H 2.743651 2.141236 3.791572 2.599074 1.087202 8 H 3.425358 2.144341 4.290364 3.805352 1.088854 9 C 1.871924 2.638503 2.385863 2.339688 3.133482 10 C 2.638503 2.909320 3.502834 2.819051 2.713611 11 H 2.385863 3.502834 2.623062 2.550710 4.068238 12 H 2.339688 2.819052 2.550710 3.130298 3.493335 13 C 3.133482 2.713612 4.068238 3.493334 2.065965 14 H 3.163515 3.600998 4.062572 2.953462 3.236116 15 H 3.424581 2.790231 4.186079 4.058355 2.404563 16 H 4.042848 3.521739 5.044661 4.223863 2.508513 6 7 8 9 10 6 H 0.000000 7 H 3.084748 0.000000 8 H 2.455485 1.820866 0.000000 9 C 3.163515 3.424581 4.042849 0.000000 10 C 3.600998 2.790231 3.521739 1.430975 0.000000 11 H 4.062572 4.186078 5.044661 1.091451 2.154782 12 H 2.953463 4.058355 4.223864 1.090970 2.148963 13 C 3.236116 2.404563 2.508513 2.439571 1.385547 14 H 4.455182 2.927627 4.087022 2.161219 1.090528 15 H 2.927627 3.103777 2.560516 2.743651 2.141236 16 H 4.087022 2.560516 2.684423 3.425359 2.144341 11 12 13 14 15 11 H 0.000000 12 H 1.800573 0.000000 13 C 3.400844 2.740594 0.000000 14 H 2.461821 3.083822 2.127406 0.000000 15 H 3.791573 2.599075 1.087202 3.084748 0.000000 16 H 4.290363 3.805353 1.088854 2.455485 1.820866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5142359 4.0654327 2.4570245 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6226406020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559426344 A.U. after 12 cycles Convg = 0.5010D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 8.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.98D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-04 2.42D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-07 6.37D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D-14 2.03D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 66.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011823207 0.001049364 0.002061291 2 6 -0.000161376 -0.001610185 0.000284662 3 1 -0.000320146 -0.000128285 -0.000056288 4 1 0.000097773 0.000044081 0.000248277 5 6 0.012511431 0.000613483 -0.002600452 6 1 0.000101570 -0.000045213 -0.000022301 7 1 -0.000286433 0.000093340 0.000337108 8 1 0.000458144 -0.000016589 -0.000056576 9 6 0.011823178 0.001049597 -0.002061344 10 6 0.000161390 -0.001610158 -0.000284687 11 1 0.000320168 -0.000128304 0.000056314 12 1 -0.000097762 0.000044066 -0.000248250 13 6 -0.012511447 0.000613245 0.002600529 14 1 -0.000101568 -0.000045217 0.000022297 15 1 0.000286426 0.000093360 -0.000337167 16 1 -0.000458140 -0.000016586 0.000056588 ------------------------------------------------------------------- Cartesian Forces: Max 0.012511447 RMS 0.003606353 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 = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 0.64725 # 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 0.880193 1.224495 -0.241247 2 6 0 1.430701 -0.010553 0.261327 3 1 0 1.290651 2.140511 0.189429 4 1 0 0.826038 1.304090 -1.328981 5 6 0 1.023758 -1.213709 -0.267666 6 1 0 1.827453 -0.003522 1.277102 7 1 0 0.793849 -1.294190 -1.326519 8 1 0 1.340104 -2.149181 0.190136 9 6 0 -0.880219 1.224476 0.241247 10 6 0 -1.430701 -0.010583 -0.261327 11 1 0 -1.290696 2.140484 -0.189429 12 1 0 -0.826065 1.304073 1.328981 13 6 0 -1.023733 -1.213731 0.267666 14 1 0 -1.827453 -0.003560 -1.277102 15 1 0 -0.793822 -1.294207 1.326518 16 1 0 -1.340059 -2.149210 -0.190137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442561 0.000000 3 H 1.092265 2.156816 0.000000 4 H 1.091985 2.150112 1.794724 0.000000 5 C 2.442570 1.375872 3.395727 2.739488 0.000000 6 H 2.170417 1.090532 2.463344 3.082912 2.120564 7 H 2.743910 2.138822 3.787094 2.598480 1.086510 8 H 3.432099 2.141730 4.289977 3.807501 1.088470 9 C 1.825335 2.620315 2.356794 2.320186 3.135103 10 C 2.620315 2.908743 3.498020 2.821545 2.733482 11 H 2.356794 3.498020 2.609001 2.545328 4.075958 12 H 2.320186 2.821546 2.545328 3.129569 3.508612 13 C 3.135103 2.733482 4.075958 3.508611 2.116317 14 H 3.148406 3.603107 4.058365 2.958657 3.257733 15 H 3.406475 2.780450 4.175558 4.052995 2.418988 16 H 4.039061 3.529134 5.046425 4.232519 2.543384 6 7 8 9 10 6 H 0.000000 7 H 3.084316 0.000000 8 H 2.454152 1.824732 0.000000 9 C 3.148406 3.406475 4.039061 0.000000 10 C 3.603107 2.780450 3.529134 1.442561 0.000000 11 H 4.058365 4.175558 5.046425 1.092265 2.156816 12 H 2.958657 4.052995 4.232520 1.091985 2.150112 13 C 3.257733 2.418988 2.543384 2.442570 1.375872 14 H 4.458956 2.922223 4.097548 2.170417 1.090532 15 H 2.922224 3.091812 2.564368 2.743911 2.138822 16 H 4.097548 2.564368 2.707007 3.432099 2.141730 11 12 13 14 15 11 H 0.000000 12 H 1.794724 0.000000 13 C 3.395727 2.739489 0.000000 14 H 2.463344 3.082912 2.120564 0.000000 15 H 3.787094 2.598481 1.086510 3.084316 0.000000 16 H 4.289977 3.807502 1.088470 2.454151 1.824732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5136031 4.0585286 2.4540309 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6195886430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562240179 A.U. after 12 cycles Convg = 0.6556D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D+01 7.87D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D-02 6.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-04 2.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.94D-08 5.58D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-14 1.98D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015753324 0.001291259 0.002892043 2 6 -0.000352403 -0.001915277 0.000512312 3 1 -0.000452315 -0.000148278 -0.000072415 4 1 0.000034286 0.000044250 0.000268353 5 6 0.017477604 0.000681019 -0.003660447 6 1 0.000195984 -0.000035152 -0.000050767 7 1 -0.000373560 0.000116652 0.000417861 8 1 0.000783937 -0.000034449 -0.000118154 9 6 0.015753270 0.001291543 -0.002892043 10 6 0.000352447 -0.001915264 -0.000512335 11 1 0.000452321 -0.000148268 0.000072427 12 1 -0.000034277 0.000044240 -0.000268350 13 6 -0.017477611 0.000680685 0.003660440 14 1 -0.000195982 -0.000035155 0.000050773 15 1 0.000373558 0.000116664 -0.000417858 16 1 -0.000783935 -0.000034466 0.000118161 ------------------------------------------------------------------- Cartesian Forces: Max 0.017477611 RMS 0.004928188 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 = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 0.97086 # 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 0.857978 1.226235 -0.237015 2 6 0 1.430119 -0.013294 0.262078 3 1 0 1.283215 2.138899 0.188451 4 1 0 0.826199 1.304794 -1.326695 5 6 0 1.049131 -1.212673 -0.272610 6 1 0 1.831286 -0.003839 1.276099 7 1 0 0.786851 -1.292542 -1.323358 8 1 0 1.354778 -2.150020 0.187937 9 6 0 -0.858004 1.226217 0.237016 10 6 0 -1.430119 -0.013324 -0.262078 11 1 0 -1.283260 2.138872 -0.188451 12 1 0 -0.826226 1.304776 1.326695 13 6 0 -1.049106 -1.212696 0.272609 14 1 0 -1.831286 -0.003878 -1.276099 15 1 0 -0.786824 -1.292559 1.323357 16 1 0 -1.354733 -2.150048 -0.187938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453572 0.000000 3 H 1.093071 2.158457 0.000000 4 H 1.092969 2.150877 1.788928 0.000000 5 C 2.446647 1.367317 3.391226 2.738327 0.000000 6 H 2.179433 1.090533 2.464688 3.081762 2.114603 7 H 2.743982 2.136323 3.782424 2.597635 1.085929 8 H 3.438967 2.139339 4.289516 3.809099 1.088182 9 C 1.780252 2.602407 2.328124 2.299544 3.137685 10 C 2.602407 2.907869 3.492452 2.821669 2.754130 11 H 2.328124 3.492452 2.594002 2.537932 4.084114 12 H 2.299544 2.821669 2.537932 3.125857 3.523109 13 C 3.137685 2.754130 4.084114 3.523108 2.167916 14 H 3.134487 3.605945 4.054197 2.962669 3.281003 15 H 3.388873 2.770861 4.165090 4.046092 2.433973 16 H 4.037052 3.538875 5.049308 4.241363 2.581551 6 7 8 9 10 6 H 0.000000 7 H 3.083630 0.000000 8 H 2.453008 1.828065 0.000000 9 C 3.134488 3.388873 4.037052 0.000000 10 C 3.605945 2.770861 3.538875 1.453572 0.000000 11 H 4.054197 4.165090 5.049307 1.093071 2.158457 12 H 2.962669 4.046092 4.241364 1.092969 2.150877 13 C 3.281003 2.433973 2.581551 2.446647 1.367317 14 H 4.464095 2.918481 4.111001 2.179433 1.090533 15 H 2.918481 3.079213 2.571163 2.743982 2.136323 16 H 4.111001 2.571163 2.735459 3.438967 2.139339 11 12 13 14 15 11 H 0.000000 12 H 1.788928 0.000000 13 C 3.391226 2.738327 0.000000 14 H 2.464688 3.081762 2.114603 0.000000 15 H 3.782424 2.597636 1.085929 3.083630 0.000000 16 H 4.289516 3.809100 1.088182 2.453007 1.828065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5128047 4.0477531 2.4495597 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6043973000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565777572 A.U. after 12 cycles Convg = 0.5706D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.38D+01 7.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D+01 8.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-02 6.09D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-04 2.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.99D-08 4.81D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-14 2.09D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 65.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017732631 0.001317929 0.003364124 2 6 -0.000570598 -0.001853559 0.000773077 3 1 -0.000562362 -0.000153661 -0.000080759 4 1 -0.000085629 0.000021987 0.000293472 5 6 0.021108920 0.000585316 -0.004504957 6 1 0.000300987 0.000005023 -0.000083692 7 1 -0.000381359 0.000112001 0.000484945 8 1 0.001169262 -0.000034984 -0.000204482 9 6 0.017732575 0.001318275 -0.003364108 10 6 0.000570631 -0.001853550 -0.000773097 11 1 0.000562364 -0.000153649 0.000080768 12 1 0.000085633 0.000021979 -0.000293468 13 6 -0.021108899 0.000584874 0.004504944 14 1 -0.000300989 0.000005018 0.000083692 15 1 0.000381355 0.000112012 -0.000484944 16 1 -0.001169260 -0.000035010 0.000204485 ------------------------------------------------------------------- Cartesian Forces: Max 0.021108920 RMS 0.005775029 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 = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 1.29445 # 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 0.836945 1.227704 -0.232934 2 6 0 1.429360 -0.015479 0.263050 3 1 0 1.275281 2.137410 0.187461 4 1 0 0.824533 1.304956 -1.323993 5 6 0 1.075281 -1.211948 -0.277879 6 1 0 1.836171 -0.003401 1.274788 7 1 0 0.780962 -1.291299 -1.319666 8 1 0 1.373480 -2.150493 0.184616 9 6 0 -0.836971 1.227687 0.232935 10 6 0 -1.429360 -0.015509 -0.263050 11 1 0 -1.275326 2.137383 -0.187461 12 1 0 -0.824561 1.304938 1.323993 13 6 0 -1.075256 -1.211971 0.277879 14 1 0 -1.836171 -0.003439 -1.274788 15 1 0 -0.780935 -1.291316 1.319666 16 1 0 -1.373434 -2.150522 -0.184617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463714 0.000000 3 H 1.093816 2.159718 0.000000 4 H 1.093861 2.151295 1.783437 0.000000 5 C 2.451678 1.359969 3.387439 2.737158 0.000000 6 H 2.187990 1.090530 2.465756 3.080401 2.109577 7 H 2.743993 2.133806 3.777807 2.596624 1.085468 8 H 3.445930 2.137185 4.289028 3.810167 1.087976 9 C 1.737536 2.585077 2.300277 2.278287 3.141569 10 C 2.585077 2.906726 3.486129 2.819443 2.775772 11 H 2.300277 3.486129 2.578015 2.528646 4.092865 12 H 2.278287 2.819443 2.528646 3.119510 3.536964 13 C 3.141569 2.775772 4.092866 3.536964 2.221188 14 H 3.121975 3.609541 4.050005 2.965412 3.306187 15 H 3.372472 2.762173 4.155246 4.038204 2.450303 16 H 4.037391 3.551686 5.053760 4.250831 2.624086 6 7 8 9 10 6 H 0.000000 7 H 3.082749 0.000000 8 H 2.452052 1.830890 0.000000 9 C 3.121975 3.372472 4.037391 0.000000 10 C 3.609541 2.762173 3.551686 1.463714 0.000000 11 H 4.050005 4.155246 5.053760 1.093816 2.159718 12 H 2.965412 4.038203 4.250831 1.093861 2.151295 13 C 3.306187 2.450303 2.624086 2.451679 1.359969 14 H 4.470619 2.917187 4.128142 2.187990 1.090530 15 H 2.917187 3.066854 2.582251 2.743994 2.133806 16 H 4.128142 2.582251 2.771619 3.445930 2.137185 11 12 13 14 15 11 H 0.000000 12 H 1.783437 0.000000 13 C 3.387439 2.737158 0.000000 14 H 2.465755 3.080401 2.109577 0.000000 15 H 3.777808 2.596625 1.085468 3.082749 0.000000 16 H 4.289028 3.810167 1.087976 2.452052 1.830890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5119182 4.0318905 2.4432574 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5637142051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569726974 A.U. after 11 cycles Convg = 0.9776D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D+01 6.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+01 8.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.41D-02 5.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 1.82D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-08 4.59D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.38D-14 2.15D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 64.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017631972 0.001124900 0.003415607 2 6 -0.000737337 -0.001504952 0.001010900 3 1 -0.000627401 -0.000141517 -0.000083373 4 1 -0.000217399 -0.000018254 0.000297943 5 6 0.023301988 0.000408533 -0.005082347 6 1 0.000398001 0.000071040 -0.000116022 7 1 -0.000292194 0.000075405 0.000527247 8 1 0.001584155 -0.000015076 -0.000303180 9 6 0.017631919 0.001125257 -0.003415585 10 6 0.000737366 -0.001504948 -0.001010914 11 1 0.000627401 -0.000141503 0.000083380 12 1 0.000217400 -0.000018257 -0.000297939 13 6 -0.023301962 0.000408039 0.005082327 14 1 -0.000398004 0.000071033 0.000116021 15 1 0.000292192 0.000075413 -0.000527247 16 1 -0.001584152 -0.000015112 0.000303181 ------------------------------------------------------------------- Cartesian Forces: Max 0.023301988 RMS 0.006124852 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 = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 1.61801 # 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 0.817680 1.228820 -0.229164 2 6 0 1.428502 -0.017078 0.264234 3 1 0 1.267067 2.136116 0.186420 4 1 0 0.821285 1.304460 -1.321156 5 6 0 1.102426 -1.211484 -0.283500 6 1 0 1.842132 -0.002002 1.273154 7 1 0 0.776937 -1.290725 -1.315617 8 1 0 1.397200 -2.150436 0.180028 9 6 0 -0.817706 1.228803 0.229164 10 6 0 -1.428502 -0.017108 -0.264234 11 1 0 -1.267112 2.136090 -0.186420 12 1 0 -0.821313 1.304442 1.321156 13 6 0 -1.102400 -1.211507 0.283500 14 1 0 -1.842132 -0.002040 -1.273154 15 1 0 -0.776910 -1.290742 1.315617 16 1 0 -1.397155 -2.150465 -0.180029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472687 0.000000 3 H 1.094461 2.160639 0.000000 4 H 1.094615 2.151426 1.778527 0.000000 5 C 2.457461 1.353863 3.384429 2.736008 0.000000 6 H 2.195764 1.090521 2.466422 3.078865 2.105513 7 H 2.744112 2.131348 3.773537 2.595570 1.085121 8 H 3.452919 2.135248 4.288532 3.810713 1.087833 9 C 1.698397 2.568833 2.274055 2.257323 3.147178 10 C 2.568833 2.905469 3.479304 2.815168 2.798660 11 H 2.274054 3.479304 2.561459 2.518062 4.102485 12 H 2.257323 2.815167 2.518062 3.111260 3.550433 13 C 3.147178 2.798660 4.102485 3.550433 2.276565 14 H 3.111195 3.613978 4.045885 2.966992 3.333555 15 H 3.358163 2.755262 4.146840 4.030120 2.468878 16 H 4.040728 3.568340 5.060350 4.261473 2.672133 6 7 8 9 10 6 H 0.000000 7 H 3.081750 0.000000 8 H 2.451256 1.833244 0.000000 9 C 3.111195 3.358162 4.040728 0.000000 10 C 3.613978 2.755262 3.568340 1.472687 0.000000 11 H 4.045885 4.146840 5.060350 1.094461 2.160639 12 H 2.966992 4.030120 4.261473 1.094615 2.151426 13 C 3.333555 2.468878 2.672133 2.457462 1.353863 14 H 4.478559 2.919252 4.149773 2.195764 1.090521 15 H 2.919253 3.055786 2.599113 2.744112 2.131348 16 H 4.149773 2.599113 2.817457 3.452919 2.135248 11 12 13 14 15 11 H 0.000000 12 H 1.778527 0.000000 13 C 3.384429 2.736009 0.000000 14 H 2.466422 3.078865 2.105513 0.000000 15 H 3.773538 2.595570 1.085121 3.081750 0.000000 16 H 4.288532 3.810713 1.087833 2.451256 1.833244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111049 4.0093185 2.4346517 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4784188110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 8169935 trying DSYEV. SCF Done: E(RB3LYP) = -234.573788558 A.U. after 11 cycles Convg = 0.9937D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D+01 6.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-02 5.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.52D-08 4.27D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-14 2.18D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 63.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015668129 0.000768708 0.003044681 2 6 -0.000745443 -0.001021741 0.001170012 3 1 -0.000624995 -0.000115900 -0.000087104 4 1 -0.000314744 -0.000069029 0.000269055 5 6 0.024103068 0.000249512 -0.005340002 6 1 0.000473683 0.000151005 -0.000143116 7 1 -0.000115211 0.000011007 0.000531094 8 1 0.001981657 0.000026542 -0.000398636 9 6 0.015668090 0.000769035 -0.003044658 10 6 0.000745476 -0.001021738 -0.001170026 11 1 0.000624994 -0.000115887 0.000087110 12 1 0.000314744 -0.000069028 -0.000269052 13 6 -0.024103058 0.000249009 0.005339985 14 1 -0.000473687 0.000150996 0.000143116 15 1 0.000115211 0.000011011 -0.000531094 16 1 -0.001981654 0.000026498 0.000398636 ------------------------------------------------------------------- Cartesian Forces: Max 0.024103068 RMS 0.006031488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0016857417 Current lowest Hessian eigenvalue = 0.0001588864 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 = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 1.94150 # 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 0.800898 1.229505 -0.225920 2 6 0 1.427739 -0.018108 0.265590 3 1 0 1.259068 2.135064 0.185203 4 1 0 0.816951 1.303184 -1.318526 5 6 0 1.130700 -1.211193 -0.289443 6 1 0 1.849198 0.000531 1.271194 7 1 0 0.775624 -1.291091 -1.311452 8 1 0 1.426840 -2.149620 0.174070 9 6 0 -0.800924 1.229488 0.225920 10 6 0 -1.427738 -0.018138 -0.265590 11 1 0 -1.259113 2.135037 -0.185203 12 1 0 -0.816978 1.303166 1.318527 13 6 0 -1.130675 -1.211217 0.289443 14 1 0 -1.849198 0.000492 -1.271194 15 1 0 -0.775597 -1.291108 1.311452 16 1 0 -1.426794 -2.149650 -0.174071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480219 0.000000 3 H 1.094979 2.161264 0.000000 4 H 1.095206 2.151348 1.774456 0.000000 5 C 2.463699 1.348980 3.382189 2.734875 0.000000 6 H 2.202421 1.090512 2.466548 3.077189 2.102405 7 H 2.744526 2.129038 3.769912 2.594614 1.084880 8 H 3.459809 2.133476 4.287981 3.810730 1.087744 9 C 1.664330 2.554410 2.250621 2.237915 3.154948 10 C 2.554410 2.904462 3.472524 2.809483 2.823040 11 H 2.250621 3.472524 2.545278 2.507278 4.113312 12 H 2.237915 2.809483 2.507278 3.102220 3.563849 13 C 3.154948 2.823040 4.113312 3.563849 2.334293 14 H 3.102593 3.619443 4.042129 2.967759 3.363304 15 H 3.346989 2.751189 4.140888 4.022853 2.490626 16 H 4.047714 3.589586 5.069685 4.273901 2.726681 6 7 8 9 10 6 H 0.000000 7 H 3.080732 0.000000 8 H 2.450554 1.835192 0.000000 9 C 3.102593 3.346989 4.047714 0.000000 10 C 3.619443 2.751189 3.589586 1.480219 0.000000 11 H 4.042129 4.140887 5.069685 1.094979 2.161264 12 H 2.967759 4.022852 4.273901 1.095206 2.151348 13 C 3.363304 2.490626 2.726681 2.463699 1.348980 14 H 4.487970 2.925662 4.176625 2.202421 1.090512 15 H 2.925662 3.047279 2.623243 2.744526 2.129038 16 H 4.176625 2.623243 2.874792 3.459809 2.133476 11 12 13 14 15 11 H 0.000000 12 H 1.774456 0.000000 13 C 3.382189 2.734876 0.000000 14 H 2.466548 3.077189 2.102405 0.000000 15 H 3.769912 2.594614 1.084880 3.080732 0.000000 16 H 4.287981 3.810730 1.087744 2.450554 1.835192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5106342 3.9782153 2.4232031 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3243352217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577720146 A.U. after 12 cycles Convg = 0.3589D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 8.54D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.96D-02 5.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.00D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.35D-08 3.86D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.06D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.27D-14 2.05D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012441869 0.000337339 0.002350780 2 6 -0.000498586 -0.000555444 0.001207869 3 1 -0.000547723 -0.000085497 -0.000098349 4 1 -0.000346837 -0.000121194 0.000208439 5 6 0.023689490 0.000174805 -0.005252844 6 1 0.000521758 0.000228099 -0.000161680 7 1 0.000116820 -0.000067152 0.000491703 8 1 0.002304476 0.000089174 -0.000476064 9 6 0.012441852 0.000337604 -0.002350759 10 6 0.000498623 -0.000555440 -0.001207889 11 1 0.000547722 -0.000085486 0.000098353 12 1 0.000346837 -0.000121189 -0.000208437 13 6 -0.023689508 0.000174321 0.005252838 14 1 -0.000521762 0.000228089 0.000161680 15 1 -0.000116819 -0.000067152 -0.000491703 16 1 -0.002304476 0.000089125 0.000476064 ------------------------------------------------------------------- Cartesian Forces: Max 0.023689508 RMS 0.005619616 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 = 0.32340 NET REACTION COORDINATE UP TO THIS POINT = 2.26490 # 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 0.787269 1.229698 -0.223423 2 6 0 1.427401 -0.018630 0.267032 3 1 0 1.251983 2.134238 0.183619 4 1 0 0.812238 1.301035 -1.316448 5 6 0 1.160025 -1.210957 -0.295585 6 1 0 1.857376 0.004266 1.268929 7 1 0 0.777831 -1.292588 -1.307471 8 1 0 1.462814 -2.147786 0.166761 9 6 0 -0.787295 1.229682 0.223424 10 6 0 -1.427400 -0.018660 -0.267032 11 1 0 -1.252028 2.134211 -0.183618 12 1 0 -0.812266 1.301017 1.316448 13 6 0 -1.159999 -1.210981 0.295585 14 1 0 -1.857376 0.004227 -1.268929 15 1 0 -0.777803 -1.292605 1.307471 16 1 0 -1.462768 -2.147817 -0.166762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486149 0.000000 3 H 1.095369 2.161613 0.000000 4 H 1.095635 2.151128 1.771385 0.000000 5 C 2.470010 1.345240 3.380595 2.733719 0.000000 6 H 2.207697 1.090504 2.466005 3.075402 2.100183 7 H 2.745392 2.126963 3.767135 2.593867 1.084735 8 H 3.466411 2.131810 4.287244 3.810187 1.087701 9 C 1.636742 2.542649 2.231246 2.221442 3.165145 10 C 2.542649 2.904327 3.466576 2.803364 2.849062 11 H 2.231246 3.466576 2.530797 2.497735 4.125613 12 H 2.221442 2.803364 2.497735 3.093729 3.577513 13 C 3.165145 2.849062 4.125613 3.577513 2.394158 14 H 3.096612 3.626218 4.039177 2.968301 3.395406 15 H 3.339926 2.751082 4.138397 4.017481 2.516274 16 H 4.058754 3.615894 5.082188 4.288591 2.788072 6 7 8 9 10 6 H 0.000000 7 H 3.079787 0.000000 8 H 2.449853 1.836825 0.000000 9 C 3.096612 3.339926 4.058754 0.000000 10 C 3.626218 2.751082 3.615894 1.486149 0.000000 11 H 4.039177 4.138397 5.082188 1.095369 2.161613 12 H 2.968301 4.017481 4.288591 1.095635 2.151128 13 C 3.395405 2.516274 2.788072 2.470010 1.345240 14 H 4.498900 2.937266 4.209041 2.207697 1.090504 15 H 2.937266 3.042683 2.655733 2.745392 2.126963 16 H 4.209041 2.655733 2.944532 3.466411 2.131810 11 12 13 14 15 11 H 0.000000 12 H 1.771385 0.000000 13 C 3.380595 2.733719 0.000000 14 H 2.466004 3.075402 2.100183 0.000000 15 H 3.767135 2.593867 1.084735 3.079787 0.000000 16 H 4.287244 3.810187 1.087701 2.449853 1.836825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5109066 3.9371929 2.4084925 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0783588723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581372492 A.U. after 12 cycles Convg = 0.3515D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 8.03D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-02 5.07D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.31D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.25D-08 3.38D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.99D-11 8.97D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.33D-14 2.11D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008853832 -0.000078697 0.001532483 2 6 0.000023666 -0.000205130 0.001113170 3 1 -0.000416664 -0.000060605 -0.000118224 4 1 -0.000313984 -0.000166247 0.000133032 5 6 0.022378920 0.000195896 -0.004851401 6 1 0.000543472 0.000286026 -0.000170679 7 1 0.000354906 -0.000139303 0.000416059 8 1 0.002498831 0.000168216 -0.000524828 9 6 0.008853838 -0.000078504 -0.001532468 10 6 -0.000023631 -0.000205128 -0.001113195 11 1 0.000416665 -0.000060596 0.000118226 12 1 0.000313985 -0.000166242 -0.000133030 13 6 -0.022378959 0.000195442 0.004851407 14 1 -0.000543474 0.000286015 0.000170677 15 1 -0.000354905 -0.000139307 -0.000416059 16 1 -0.002498833 0.000168164 0.000524829 ------------------------------------------------------------------- Cartesian Forces: Max 0.022378959 RMS 0.005058104 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 = 0.32332 NET REACTION COORDINATE UP TO THIS POINT = 2.58823 # 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 0.777052 1.229376 -0.221792 2 6 0 1.427897 -0.018743 0.268432 3 1 0 1.246413 2.133548 0.181482 4 1 0 0.807849 1.297995 -1.315139 5 6 0 1.190051 -1.210649 -0.301705 6 1 0 1.866607 0.009101 1.266408 7 1 0 0.784034 -1.295219 -1.303963 8 1 0 1.504548 -2.144736 0.158340 9 6 0 -0.777078 1.229359 0.221792 10 6 0 -1.427896 -0.018773 -0.268432 11 1 0 -1.246458 2.133522 -0.181481 12 1 0 -0.807877 1.297978 1.315140 13 6 0 -1.190025 -1.210674 0.301704 14 1 0 -1.866607 0.009062 -1.266408 15 1 0 -0.784006 -1.295236 1.303962 16 1 0 -1.504503 -2.144768 -0.158341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490543 0.000000 3 H 1.095654 2.161679 0.000000 4 H 1.095932 2.150804 1.769283 0.000000 5 C 2.476020 1.342485 3.379394 2.732476 0.000000 6 H 2.211546 1.090503 2.464747 3.073532 2.098689 7 H 2.746765 2.125176 3.765207 2.593348 1.084676 8 H 3.472518 2.130221 4.286127 3.809059 1.087690 9 C 1.616196 2.534137 2.216687 2.208815 3.177623 10 C 2.534137 2.905818 3.462202 2.797863 2.876686 11 H 2.216687 3.462202 2.519156 2.490676 4.139385 12 H 2.208815 2.797863 2.490675 3.086898 3.591533 13 C 3.177623 2.876686 4.139385 3.591533 2.455374 14 H 3.093432 3.634592 4.037415 2.969249 3.429505 15 H 3.337438 2.755771 4.139943 4.014791 2.546021 16 H 4.073618 3.647065 5.097745 4.305552 2.855477 6 7 8 9 10 6 H 0.000000 7 H 3.078964 0.000000 8 H 2.449064 1.838246 0.000000 9 C 3.093432 3.337438 4.073618 0.000000 10 C 3.634592 2.755771 3.647065 1.490543 0.000000 11 H 4.037415 4.139943 5.097745 1.095654 2.161679 12 H 2.969249 4.014791 4.305552 1.095932 2.150804 13 C 3.429505 2.546021 2.855477 2.476020 1.342485 14 H 4.511323 2.954396 4.246580 2.211546 1.090503 15 H 2.954396 3.043029 2.696588 2.746766 2.125176 16 H 4.246580 2.696588 3.025670 3.472518 2.130221 11 12 13 14 15 11 H 0.000000 12 H 1.769283 0.000000 13 C 3.379394 2.732476 0.000000 14 H 2.464747 3.073532 2.098689 0.000000 15 H 3.765207 2.593348 1.084676 3.078964 0.000000 16 H 4.286127 3.809059 1.087690 2.449064 1.838246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5124203 3.8862431 2.3905144 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7307781969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584693146 A.U. after 12 cycles Convg = 0.2968D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-02 4.88D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D-05 1.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-08 3.45D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-11 8.73D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-14 2.11D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005769692 -0.000422126 0.000806614 2 6 0.000721231 0.000009685 0.000917904 3 1 -0.000277001 -0.000046946 -0.000141244 4 1 -0.000247198 -0.000198711 0.000065482 5 6 0.020566775 0.000280160 -0.004236017 6 1 0.000545126 0.000317018 -0.000171255 7 1 0.000553588 -0.000190682 0.000321969 8 1 0.002537791 0.000251782 -0.000539895 9 6 0.005769717 -0.000421999 -0.000806605 10 6 -0.000721210 0.000009677 -0.000917928 11 1 0.000277003 -0.000046940 0.000141245 12 1 0.000247201 -0.000198706 -0.000065481 13 6 -0.020566819 0.000279742 0.004236030 14 1 -0.000545128 0.000317007 0.000171252 15 1 -0.000553588 -0.000190690 -0.000321967 16 1 -0.002537797 0.000251729 0.000539896 ------------------------------------------------------------------- Cartesian Forces: Max 0.020566819 RMS 0.004492443 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 = 0.32334 NET REACTION COORDINATE UP TO THIS POINT = 2.91156 # 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 0.769845 1.228546 -0.220965 2 6 0 1.429549 -0.018553 0.269659 3 1 0 1.242481 2.132871 0.178704 4 1 0 0.804140 1.294140 -1.314600 5 6 0 1.220327 -1.210170 -0.307566 6 1 0 1.876758 0.014807 1.263695 7 1 0 0.794192 -1.298798 -1.301108 8 1 0 1.550488 -2.140420 0.149256 9 6 0 -0.769871 1.228530 0.220965 10 6 0 -1.429549 -0.018583 -0.269659 11 1 0 -1.242526 2.132845 -0.178704 12 1 0 -0.804167 1.294123 1.314601 13 6 0 -1.220302 -1.210195 0.307566 14 1 0 -1.876758 0.014768 -1.263695 15 1 0 -0.794165 -1.298815 1.301108 16 1 0 -1.550443 -2.140453 -0.149257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493713 0.000000 3 H 1.095867 2.161457 0.000000 4 H 1.096137 2.150390 1.767929 0.000000 5 C 2.481485 1.340489 3.378294 2.731098 0.000000 6 H 2.214189 1.090512 2.462866 3.071613 2.097696 7 H 2.748594 2.123680 3.763929 2.592992 1.084699 8 H 3.477988 2.128718 4.284478 3.807377 1.087685 9 C 1.601882 2.528841 2.206622 2.199949 3.191785 10 C 2.528841 2.909520 3.459701 2.793656 2.905711 11 H 2.206622 3.459701 2.510578 2.486469 4.154275 12 H 2.199949 2.793656 2.486469 3.082102 3.605757 13 C 3.191785 2.905711 4.154275 3.605757 2.516954 14 H 3.092742 3.644716 4.036896 2.970959 3.465053 15 H 3.339219 2.765476 4.145381 4.014962 2.579509 16 H 4.091336 3.682160 5.115592 4.324178 2.927056 6 7 8 9 10 6 H 0.000000 7 H 3.078266 0.000000 8 H 2.448148 1.839530 0.000000 9 C 3.092742 3.339219 4.091336 0.000000 10 C 3.644716 2.765476 3.682160 1.493713 0.000000 11 H 4.036896 4.145381 5.115592 1.095867 2.161457 12 H 2.970959 4.014962 4.324178 1.096137 2.150390 13 C 3.465053 2.579509 2.927056 2.481485 1.340489 14 H 4.525106 2.976714 4.288040 2.214189 1.090512 15 H 2.976714 3.048673 2.744532 2.748594 2.123679 16 H 4.288040 2.744532 3.115266 3.477988 2.128718 11 12 13 14 15 11 H 0.000000 12 H 1.767929 0.000000 13 C 3.378294 2.731098 0.000000 14 H 2.462866 3.071613 2.097696 0.000000 15 H 3.763929 2.592992 1.084699 3.078266 0.000000 16 H 4.284478 3.807377 1.087685 2.448148 1.839530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5156504 3.8270708 2.3697948 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2933913532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587689414 A.U. after 11 cycles Convg = 0.5852D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.31D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-02 5.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D-08 3.67D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.16D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-14 2.38D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003604941 -0.000684191 0.000288068 2 6 0.001420565 0.000131538 0.000682056 3 1 -0.000169650 -0.000042605 -0.000160228 4 1 -0.000183755 -0.000217631 0.000018427 5 6 0.018582267 0.000384017 -0.003542591 6 1 0.000532106 0.000325028 -0.000165356 7 1 0.000690966 -0.000218332 0.000229931 8 1 0.002439859 0.000322370 -0.000521752 9 6 0.003604977 -0.000684111 -0.000288065 10 6 -0.001420567 0.000131515 -0.000682072 11 1 0.000169653 -0.000042600 0.000160229 12 1 0.000183759 -0.000217627 -0.000018427 13 6 -0.018582298 0.000383635 0.003542602 14 1 -0.000532108 0.000325017 0.000165352 15 1 -0.000690965 -0.000218342 -0.000229928 16 1 -0.002439868 0.000322319 0.000521755 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582298 RMS 0.003986993 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 = 0.32343 NET REACTION COORDINATE UP TO THIS POINT = 3.23500 # 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 0.764820 1.227226 -0.220770 2 6 0 1.432477 -0.018131 0.270636 3 1 0 1.239792 2.132120 0.175294 4 1 0 0.801025 1.289576 -1.314685 5 6 0 1.250539 -1.209461 -0.313009 6 1 0 1.887644 0.021168 1.260857 7 1 0 0.807900 -1.303084 -1.298958 8 1 0 1.598848 -2.134922 0.140019 9 6 0 -0.764845 1.227210 0.220771 10 6 0 -1.432477 -0.018161 -0.270636 11 1 0 -1.239837 2.132094 -0.175294 12 1 0 -0.801052 1.289559 1.314685 13 6 0 -1.250513 -1.209487 0.313009 14 1 0 -1.887644 0.021129 -1.260857 15 1 0 -0.807873 -1.303101 1.298958 16 1 0 -1.598803 -2.134955 -0.140020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496049 0.000000 3 H 1.096038 2.160972 0.000000 4 H 1.096288 2.149900 1.767041 0.000000 5 C 2.486338 1.339033 3.377088 2.729579 0.000000 6 H 2.215971 1.090532 2.460544 3.069693 2.096999 7 H 2.750784 2.122457 3.763055 2.592717 1.084799 8 H 3.482788 2.127332 4.282267 3.805243 1.087673 9 C 1.592116 2.526181 2.199887 2.193961 3.206877 10 C 2.526180 2.915637 3.458841 2.790832 2.935909 11 H 2.199887 3.458841 2.504290 2.484585 4.169763 12 H 2.193961 2.790833 2.484585 3.079000 3.619878 13 C 3.206877 2.935909 4.169763 3.619878 2.578209 14 H 3.093867 3.656531 4.037285 2.973348 3.501565 15 H 3.344472 2.779885 4.154070 4.017668 2.616154 16 H 4.110657 3.719979 5.134684 4.343550 3.000869 6 7 8 9 10 6 H 0.000000 7 H 3.077684 0.000000 8 H 2.447121 1.840709 0.000000 9 C 3.093867 3.344472 4.110657 0.000000 10 C 3.656531 2.779885 3.719979 1.496049 0.000000 11 H 4.037285 4.154070 5.134684 1.096038 2.160972 12 H 2.973348 4.017668 4.343550 1.096288 2.149900 13 C 3.501565 2.616154 3.000869 2.486338 1.339033 14 H 4.540026 3.003489 4.332048 2.215971 1.090532 15 H 3.003490 3.059393 2.797744 2.750784 2.122457 16 H 4.332048 2.797743 3.209891 3.482788 2.127332 11 12 13 14 15 11 H 0.000000 12 H 1.767042 0.000000 13 C 3.377088 2.729579 0.000000 14 H 2.460544 3.069693 2.096999 0.000000 15 H 3.763055 2.592717 1.084799 3.077684 0.000000 16 H 4.282267 3.805243 1.087673 2.447121 1.840709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5209270 3.7622142 2.3471317 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7919298754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590385262 A.U. after 11 cycles Convg = 0.3692D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-02 4.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.59D-05 1.71D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-08 3.71D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.57D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.45D-14 2.55D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002282875 -0.000881516 -0.000037827 2 6 0.001982464 0.000210568 0.000457188 3 1 -0.000106998 -0.000042216 -0.000172519 4 1 -0.000142185 -0.000225860 -0.000009772 5 6 0.016626076 0.000477968 -0.002880157 6 1 0.000505809 0.000319087 -0.000154782 7 1 0.000768988 -0.000226572 0.000154237 8 1 0.002253179 0.000368742 -0.000477307 9 6 0.002282911 -0.000881467 0.000037824 10 6 -0.001982484 0.000210530 -0.000457193 11 1 0.000107001 -0.000042213 0.000172519 12 1 0.000142191 -0.000225857 0.000009772 13 6 -0.016626089 0.000477622 0.002880163 14 1 -0.000505814 0.000319075 0.000154779 15 1 -0.000768986 -0.000226585 -0.000154233 16 1 -0.002253188 0.000368694 0.000477309 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626089 RMS 0.003545695 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 = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 3.55853 # 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 0.761174 1.225422 -0.221052 2 6 0 1.436625 -0.017503 0.271339 3 1 0 1.237772 2.131269 0.171273 4 1 0 0.798190 1.284376 -1.315247 5 6 0 1.280553 -1.208502 -0.317966 6 1 0 1.899022 0.028058 1.257969 7 1 0 0.824650 -1.307863 -1.297467 8 1 0 1.648203 -2.128388 0.131061 9 6 0 -0.761200 1.225406 0.221053 10 6 0 -1.436624 -0.017533 -0.271339 11 1 0 -1.237817 2.131243 -0.171273 12 1 0 -0.798217 1.284359 1.315247 13 6 0 -1.280528 -1.208529 0.317965 14 1 0 -1.899023 0.028018 -1.257969 15 1 0 -0.824623 -1.307881 1.297467 16 1 0 -1.648159 -2.128423 -0.131061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497847 0.000000 3 H 1.096186 2.160272 0.000000 4 H 1.096406 2.149359 1.766409 0.000000 5 C 2.490608 1.337952 3.375686 2.727945 0.000000 6 H 2.217179 1.090562 2.457978 3.067834 2.096462 7 H 2.753222 2.121484 3.762379 2.592435 1.084963 8 H 3.486953 2.126094 4.279573 3.802800 1.087650 9 C 1.585269 2.525427 2.195212 2.189838 3.222297 10 C 2.525427 2.924049 3.459141 2.789105 2.967092 11 H 2.195212 3.459141 2.499176 2.484187 4.185403 12 H 2.189838 2.789105 2.484187 3.077014 3.633597 13 C 3.222297 2.967092 4.185403 3.633597 2.638853 14 H 3.096064 3.669796 4.038054 2.976016 3.538685 15 H 3.352354 2.798438 4.165278 4.022386 2.655422 16 H 4.130527 3.759494 5.154122 4.362810 3.075474 6 7 8 9 10 6 H 0.000000 7 H 3.077209 0.000000 8 H 2.446036 1.841791 0.000000 9 C 3.096065 3.352353 4.130527 0.000000 10 C 3.669796 2.798438 3.759494 1.497847 0.000000 11 H 4.038054 4.165277 5.154122 1.096186 2.160273 12 H 2.976016 4.022386 4.362810 1.096406 2.149359 13 C 3.538685 2.655422 3.075474 2.490608 1.337952 14 H 4.555775 3.033897 4.377477 2.217179 1.090562 15 H 3.033898 3.074701 2.854576 2.753222 2.121484 16 H 4.377477 2.854576 3.306767 3.486953 2.126094 11 12 13 14 15 11 H 0.000000 12 H 1.766409 0.000000 13 C 3.375686 2.727945 0.000000 14 H 2.457978 3.067834 2.096462 0.000000 15 H 3.762379 2.592436 1.084963 3.077209 0.000000 16 H 4.279573 3.802800 1.087650 2.446036 1.841791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5284103 3.6939859 2.3232662 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2525143841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592803910 A.U. after 10 cycles Convg = 0.9918D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 4.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.49D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-08 3.58D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-14 2.50D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001528459 -0.001028027 -0.000242128 2 6 0.002356490 0.000272099 0.000269414 3 1 -0.000078379 -0.000042270 -0.000180452 4 1 -0.000121865 -0.000227922 -0.000026515 5 6 0.014796773 0.000550076 -0.002301890 6 1 0.000466704 0.000305964 -0.000140421 7 1 0.000801146 -0.000220394 0.000098611 8 1 0.002022402 0.000390669 -0.000417425 9 6 0.001528491 -0.001027995 0.000242121 10 6 -0.002356516 0.000272049 -0.000269411 11 1 0.000078381 -0.000042268 0.000180452 12 1 0.000121870 -0.000227919 0.000026515 13 6 -0.014796776 0.000549766 0.002301892 14 1 -0.000466710 0.000305953 0.000140420 15 1 -0.000801142 -0.000220409 -0.000098609 16 1 -0.002022410 0.000390627 0.000417427 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796776 RMS 0.003157354 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 = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 3.88212 # 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 0.758341 1.223133 -0.221734 2 6 0 1.441857 -0.016673 0.271781 3 1 0 1.235964 2.130326 0.166595 4 1 0 0.795307 1.278541 -1.316215 5 6 0 1.310352 -1.207287 -0.322429 6 1 0 1.910590 0.035411 1.255135 7 1 0 0.844004 -1.312934 -1.296570 8 1 0 1.697530 -2.120992 0.122705 9 6 0 -0.758367 1.223117 0.221734 10 6 0 -1.441856 -0.016703 -0.271781 11 1 0 -1.236009 2.130300 -0.166594 12 1 0 -0.795334 1.278524 1.316215 13 6 0 -1.310327 -1.207315 0.322429 14 1 0 -1.910591 0.035371 -1.255135 15 1 0 -0.843977 -1.312953 1.296570 16 1 0 -1.697486 -2.121027 -0.122705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499290 0.000000 3 H 1.096322 2.159412 0.000000 4 H 1.096506 2.148798 1.765911 0.000000 5 C 2.494354 1.337140 3.374069 2.726211 0.000000 6 H 2.217996 1.090600 2.455344 3.066116 2.096018 7 H 2.755767 2.120719 3.761719 2.592007 1.085169 8 H 3.490542 2.125030 4.276526 3.800173 1.087615 9 C 1.580210 2.525978 2.191672 2.186838 3.237681 10 C 2.525978 2.934495 3.460149 2.788082 2.999118 11 H 2.191672 3.460149 2.494327 2.484626 4.200920 12 H 2.186838 2.788082 2.484626 3.075683 3.646687 13 C 3.237681 2.999118 4.200920 3.646687 2.698851 14 H 3.098692 3.684167 4.038684 2.978437 3.576117 15 H 3.362202 2.820562 4.178417 4.028614 2.696934 16 H 4.150217 3.799921 5.173281 4.381272 3.149904 6 7 8 9 10 6 H 0.000000 7 H 3.076823 0.000000 8 H 2.444967 1.842771 0.000000 9 C 3.098692 3.362201 4.150217 0.000000 10 C 3.684167 2.820562 3.799921 1.499290 0.000000 11 H 4.038684 4.178417 5.173281 1.096322 2.159412 12 H 2.978437 4.028614 4.381272 1.096506 2.148798 13 C 3.576117 2.696934 3.149904 2.494354 1.337140 14 H 4.571967 3.067155 4.423446 2.217996 1.090600 15 H 3.067155 3.094132 2.913785 2.755767 2.120719 16 H 4.423447 2.913785 3.403874 3.490542 2.125030 11 12 13 14 15 11 H 0.000000 12 H 1.765911 0.000000 13 C 3.374069 2.726211 0.000000 14 H 2.455344 3.066116 2.096018 0.000000 15 H 3.761719 2.592007 1.085169 3.076823 0.000000 16 H 4.276526 3.800173 1.087615 2.444967 1.842771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5381323 3.6240648 2.2987511 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6947034880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594966185 A.U. after 10 cycles Convg = 0.6380D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+01 7.33D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-02 4.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-08 3.35D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.02D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-14 2.38D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001096424 -0.001130434 -0.000386856 2 6 0.002554214 0.000320941 0.000124071 3 1 -0.000067966 -0.000041598 -0.000187756 4 1 -0.000115268 -0.000227716 -0.000037825 5 6 0.013114318 0.000602651 -0.001817519 6 1 0.000416569 0.000288639 -0.000122103 7 1 0.000803254 -0.000204204 0.000058586 8 1 0.001779925 0.000391905 -0.000350893 9 6 0.001096451 -0.001130412 0.000386847 10 6 -0.002554235 0.000320884 -0.000124064 11 1 0.000067967 -0.000041596 0.000187756 12 1 0.000115273 -0.000227713 0.000037824 13 6 -0.013114321 0.000602377 0.001817520 14 1 -0.000416577 0.000288630 0.000122103 15 1 -0.000803247 -0.000204221 -0.000058585 16 1 -0.001779932 0.000391867 0.000350893 ------------------------------------------------------------------- Cartesian Forces: Max 0.013114321 RMS 0.002809500 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 = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 4.20573 # 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 0.755980 1.220362 -0.222813 2 6 0 1.448016 -0.015634 0.271988 3 1 0 1.234107 2.129316 0.161121 4 1 0 0.792113 1.271996 -1.317594 5 6 0 1.339944 -1.205817 -0.326416 6 1 0 1.922005 0.043173 1.252486 7 1 0 0.865692 -1.318118 -1.296242 8 1 0 1.746189 -2.112885 0.115175 9 6 0 -0.756006 1.220346 0.222813 10 6 0 -1.448016 -0.015664 -0.271988 11 1 0 -1.234152 2.129290 -0.161120 12 1 0 -0.792139 1.271979 1.317594 13 6 0 -1.339919 -1.205846 0.326415 14 1 0 -1.922006 0.043133 -1.252486 15 1 0 -0.865664 -1.318136 1.296241 16 1 0 -1.746145 -2.112922 -0.115176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500476 0.000000 3 H 1.096452 2.158439 0.000000 4 H 1.096594 2.148248 1.765490 0.000000 5 C 2.497618 1.336526 3.372241 2.724355 0.000000 6 H 2.218534 1.090643 2.452809 3.064633 2.095639 7 H 2.758290 2.120120 3.760909 2.591246 1.085398 8 H 3.493606 2.124137 4.273243 3.797434 1.087570 9 C 1.576288 2.527406 2.188740 2.184535 3.252834 10 C 2.527406 2.946678 3.461547 2.787389 3.031856 11 H 2.188740 3.461547 2.489205 2.485585 4.216187 12 H 2.184535 2.787389 2.485585 3.074747 3.658965 13 C 3.252834 3.031856 4.216187 3.658965 2.758234 14 H 3.101243 3.699260 4.038749 2.980064 3.613558 15 H 3.373608 2.845826 4.193145 4.035981 2.740500 16 H 4.169292 3.840726 5.191803 4.398434 3.223570 6 7 8 9 10 6 H 0.000000 7 H 3.076512 0.000000 8 H 2.443967 1.843645 0.000000 9 C 3.101243 3.373608 4.169292 0.000000 10 C 3.699260 2.845826 3.840726 1.500476 0.000000 11 H 4.038749 4.193145 5.191803 1.096452 2.158439 12 H 2.980064 4.035981 4.398434 1.096594 2.148248 13 C 3.613558 2.740500 3.223570 2.497618 1.336526 14 H 4.588170 3.102608 4.469291 2.218534 1.090643 15 H 3.102608 3.117461 2.974613 2.758291 2.120120 16 H 4.469292 2.974613 3.499922 3.493606 2.124137 11 12 13 14 15 11 H 0.000000 12 H 1.765490 0.000000 13 C 3.372241 2.724355 0.000000 14 H 2.452809 3.064633 2.095639 0.000000 15 H 3.760909 2.591246 1.085398 3.076512 0.000000 16 H 4.273243 3.797434 1.087570 2.443967 1.843645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5500555 3.5535762 2.2739733 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1312548059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596890645 A.U. after 10 cycles Convg = 0.7019D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 7.25D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.10D-02 4.82D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.47D-08 3.19D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-14 2.30D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833936 -0.001191672 -0.000505987 2 6 0.002604472 0.000356663 0.000015604 3 1 -0.000064656 -0.000040262 -0.000196588 4 1 -0.000115902 -0.000227276 -0.000046690 5 6 0.011559976 0.000637632 -0.001414575 6 1 0.000358637 0.000268206 -0.000100429 7 1 0.000786173 -0.000181768 0.000028463 8 1 0.001547160 0.000378646 -0.000284214 9 6 0.000833961 -0.001191656 0.000505978 10 6 -0.002604487 0.000356604 -0.000015598 11 1 0.000064657 -0.000040261 0.000196587 12 1 0.000115907 -0.000227273 0.000046690 13 6 -0.011559984 0.000637390 0.001414578 14 1 -0.000358646 0.000268199 0.000100431 15 1 -0.000786165 -0.000181784 -0.000028465 16 1 -0.001547166 0.000378612 0.000284215 ------------------------------------------------------------------- Cartesian Forces: Max 0.011559984 RMS 0.002490942 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 = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 4.52935 # 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 0.753896 1.217115 -0.224334 2 6 0 1.454937 -0.014381 0.271985 3 1 0 1.232095 2.128262 0.154642 4 1 0 0.788398 1.264615 -1.319436 5 6 0 1.369322 -1.204096 -0.329937 6 1 0 1.932928 0.051299 1.250152 7 1 0 0.889559 -1.323272 -1.296487 8 1 0 1.793889 -2.104165 0.108614 9 6 0 -0.753922 1.217099 0.224334 10 6 0 -1.454937 -0.014412 -0.271985 11 1 0 -1.232140 2.128236 -0.154642 12 1 0 -0.788424 1.264599 1.319437 13 6 0 -1.369296 -1.204125 0.329936 14 1 0 -1.932929 0.051258 -1.250152 15 1 0 -0.889531 -1.323291 1.296486 16 1 0 -1.793845 -2.104202 -0.108614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501457 0.000000 3 H 1.096579 2.157393 0.000000 4 H 1.096675 2.147726 1.765123 0.000000 5 C 2.500433 1.336062 3.370202 2.722337 0.000000 6 H 2.218863 1.090688 2.450527 3.063473 2.095316 7 H 2.760703 2.119658 3.759813 2.589965 1.085631 8 H 3.496189 2.123387 4.269797 3.794604 1.087523 9 C 1.573156 2.529402 2.186169 2.182713 3.267655 10 C 2.529402 2.960282 3.463120 2.786685 3.065150 11 H 2.186169 3.463120 2.483568 2.486998 4.231166 12 H 2.182713 2.786685 2.486998 3.074088 3.670253 13 C 3.267655 3.065150 4.231166 3.670253 2.816995 14 H 3.103313 3.714679 4.037916 2.980378 3.650694 15 H 3.386356 2.873914 4.209313 4.044225 2.786014 16 H 4.187544 3.881596 5.209546 4.413955 3.296179 6 7 8 9 10 6 H 0.000000 7 H 3.076269 0.000000 8 H 2.443044 1.844428 0.000000 9 C 3.103313 3.386356 4.187544 0.000000 10 C 3.714679 2.873914 3.881597 1.501457 0.000000 11 H 4.037916 4.209313 5.209546 1.096579 2.157394 12 H 2.980378 4.044225 4.413955 1.096675 2.147726 13 C 3.650694 2.786014 3.296179 2.500433 1.336062 14 H 4.603951 3.139732 4.514561 2.218863 1.090688 15 H 3.139732 3.144626 3.036700 2.760703 2.119658 16 H 4.514561 3.036700 3.594304 3.496189 2.123387 11 12 13 14 15 11 H 0.000000 12 H 1.765123 0.000000 13 C 3.370202 2.722337 0.000000 14 H 2.450527 3.063474 2.095316 0.000000 15 H 3.759813 2.589965 1.085631 3.076269 0.000000 16 H 4.269797 3.794604 1.087523 2.443044 1.844428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5641119 3.4833145 2.2492173 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5706033861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598594178 A.U. after 10 cycles Convg = 0.5731D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+01 7.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-02 4.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.38D-08 3.23D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.17D-11 7.66D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-14 2.33D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663837 -0.001213636 -0.000611623 2 6 0.002533186 0.000378527 -0.000064714 3 1 -0.000062820 -0.000038769 -0.000206954 4 1 -0.000119856 -0.000226842 -0.000053789 5 6 0.010131625 0.000654175 -0.001078695 6 1 0.000297460 0.000245884 -0.000077812 7 1 0.000753984 -0.000155995 0.000005827 8 1 0.001329935 0.000356808 -0.000222070 9 6 0.000663862 -0.001213623 0.000611615 10 6 -0.002533198 0.000378472 0.000064717 11 1 0.000062820 -0.000038768 0.000206953 12 1 0.000119860 -0.000226839 0.000053788 13 6 -0.010131638 0.000653961 0.001078701 14 1 -0.000297468 0.000245877 0.000077814 15 1 -0.000753975 -0.000156011 -0.000005830 16 1 -0.001329942 0.000356779 0.000222071 ------------------------------------------------------------------- Cartesian Forces: Max 0.010131638 RMS 0.002197572 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 4.85298 # 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 0.751963 1.213410 -0.226368 2 6 0 1.462432 -0.012913 0.271791 3 1 0 1.229915 2.127182 0.146920 4 1 0 0.783983 1.256261 -1.321815 5 6 0 1.398489 -1.202132 -0.333007 6 1 0 1.943040 0.059750 1.248235 7 1 0 0.915452 -1.328274 -1.297295 8 1 0 1.840411 -2.094930 0.103134 9 6 0 -0.751989 1.213394 0.226368 10 6 0 -1.462432 -0.012943 -0.271791 11 1 0 -1.229959 2.127156 -0.146920 12 1 0 -0.784009 1.256244 1.321816 13 6 0 -1.398463 -1.202161 0.333007 14 1 0 -1.943042 0.059709 -1.248235 15 1 0 -0.915424 -1.328293 1.297295 16 1 0 -1.840367 -2.094969 -0.103134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502263 0.000000 3 H 1.096705 2.156307 0.000000 4 H 1.096752 2.147249 1.764806 0.000000 5 C 2.502840 1.335707 3.367948 2.720120 0.000000 6 H 2.219020 1.090737 2.448616 3.062713 2.095044 7 H 2.762927 2.119291 3.758300 2.587992 1.085858 8 H 3.498343 2.122760 4.266246 3.791702 1.087475 9 C 1.570619 2.531709 2.183864 2.181265 3.282106 10 C 2.531709 2.974947 3.464705 2.785643 3.098835 11 H 2.183864 3.464705 2.477362 2.488936 4.245883 12 H 2.181265 2.785643 2.488936 3.073659 3.680400 13 C 3.282106 3.098835 4.245883 3.680400 2.875155 14 H 3.104559 3.730014 4.035908 2.978894 3.687236 15 H 3.400292 2.904493 4.226837 4.053103 2.833371 16 H 4.204846 3.922245 5.226443 4.427543 3.367519 6 7 8 9 10 6 H 0.000000 7 H 3.076080 0.000000 8 H 2.442219 1.845132 0.000000 9 C 3.104559 3.400292 4.204846 0.000000 10 C 3.730014 2.904494 3.922245 1.502263 0.000000 11 H 4.035908 4.226837 5.226443 1.096705 2.156307 12 H 2.978894 4.053103 4.427543 1.096752 2.147249 13 C 3.687236 2.833371 3.367519 2.502840 1.335707 14 H 4.618874 3.178032 4.558857 2.219020 1.090737 15 H 3.178032 3.175532 3.099738 2.762927 2.119291 16 H 4.558857 3.099739 3.686552 3.498343 2.122760 11 12 13 14 15 11 H 0.000000 12 H 1.764806 0.000000 13 C 3.367948 2.720121 0.000000 14 H 2.448615 3.062713 2.095043 0.000000 15 H 3.758300 2.587993 1.085858 3.076080 0.000000 16 H 4.266246 3.791702 1.087475 2.442219 1.845132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5801968 3.4138985 2.2247081 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0190265343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600094076 A.U. after 10 cycles Convg = 0.5404D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 6.99D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.28D-08 3.37D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-11 7.96D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-14 2.28D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550229 -0.001199882 -0.000705065 2 6 0.002365977 0.000384629 -0.000123020 3 1 -0.000060459 -0.000037773 -0.000217669 4 1 -0.000124997 -0.000225900 -0.000058739 5 6 0.008847123 0.000657318 -0.000804920 6 1 0.000236508 0.000222941 -0.000056700 7 1 0.000709843 -0.000129669 -0.000010505 8 1 0.001129798 0.000328472 -0.000165728 9 6 0.000550255 -0.001199872 0.000705056 10 6 -0.002365991 0.000384578 0.000123021 11 1 0.000060459 -0.000037772 0.000217668 12 1 0.000125001 -0.000225896 0.000058739 13 6 -0.008847133 0.000657127 0.000804929 14 1 -0.000236516 0.000222936 0.000056703 15 1 -0.000709835 -0.000129685 0.000010502 16 1 -0.001129805 0.000328448 0.000165730 ------------------------------------------------------------------- Cartesian Forces: Max 0.008847133 RMS 0.001931278 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 5.17661 # 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 0.750088 1.209278 -0.228989 2 6 0 1.470279 -0.011240 0.271423 3 1 0 1.227604 2.126084 0.137730 4 1 0 0.778711 1.246813 -1.324800 5 6 0 1.427472 -1.199929 -0.335661 6 1 0 1.952008 0.068483 1.246824 7 1 0 0.943204 -1.333023 -1.298647 8 1 0 1.885499 -2.085311 0.098853 9 6 0 -0.750113 1.209262 0.228989 10 6 0 -1.470279 -0.011271 -0.271423 11 1 0 -1.227649 2.126058 -0.137730 12 1 0 -0.778737 1.246796 1.324800 13 6 0 -1.427447 -1.199959 0.335660 14 1 0 -1.952010 0.068442 -1.246823 15 1 0 -0.943176 -1.333043 1.298646 16 1 0 -1.885455 -2.085350 -0.098854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502915 0.000000 3 H 1.096830 2.155207 0.000000 4 H 1.096827 2.146833 1.764544 0.000000 5 C 2.504897 1.335427 3.365473 2.717689 0.000000 6 H 2.219020 1.090791 2.447155 3.062406 2.094818 7 H 2.764916 2.118971 3.756259 2.585207 1.086081 8 H 3.500136 2.122253 4.262649 3.788775 1.087424 9 C 1.568549 2.534081 2.181801 2.180131 3.296196 10 C 2.534081 2.990244 3.466160 2.783942 3.132730 11 H 2.181801 3.466160 2.470657 2.491523 4.260403 12 H 2.180131 2.783942 2.491523 3.073438 3.689303 13 C 3.296196 3.132729 4.260403 3.689303 2.932786 14 H 3.104646 3.744794 4.032471 2.975143 3.722886 15 H 3.415290 2.937195 4.245653 4.062391 2.882473 16 H 4.221090 3.962321 5.242450 4.438923 3.437373 6 7 8 9 10 6 H 0.000000 7 H 3.075927 0.000000 8 H 2.441534 1.845769 0.000000 9 C 3.104645 3.415290 4.221089 0.000000 10 C 3.744794 2.937195 3.962321 1.502915 0.000000 11 H 4.032471 4.245653 5.242450 1.096830 2.155207 12 H 2.975143 4.062391 4.438923 1.096827 2.146833 13 C 3.722886 2.882473 3.437373 2.504897 1.335427 14 H 4.632454 3.216995 4.601735 2.219020 1.090791 15 H 3.216994 3.210041 3.163354 2.764915 2.118971 16 H 4.601735 3.163354 3.776132 3.500137 2.122253 11 12 13 14 15 11 H 0.000000 12 H 1.764544 0.000000 13 C 3.365473 2.717689 0.000000 14 H 2.447155 3.062406 2.094818 0.000000 15 H 3.756259 2.585207 1.086081 3.075927 0.000000 16 H 4.262650 3.788775 1.087424 2.441534 1.845769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5981525 3.3458523 2.2006403 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4817595172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601409914 A.U. after 10 cycles Convg = 0.4430D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.97D+00 6.84D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.51D-02 4.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.57D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.54D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-11 8.07D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-14 2.21D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474698 -0.001157411 -0.000783015 2 6 0.002133472 0.000374479 -0.000162872 3 1 -0.000057330 -0.000037819 -0.000227179 4 1 -0.000129855 -0.000223787 -0.000060938 5 6 0.007713448 0.000654503 -0.000590429 6 1 0.000177693 0.000199991 -0.000038317 7 1 0.000660140 -0.000105627 -0.000021693 8 1 0.000952871 0.000295790 -0.000115933 9 6 0.000474724 -0.001157403 0.000783004 10 6 -0.002133489 0.000374434 0.000162875 11 1 0.000057331 -0.000037818 0.000227177 12 1 0.000129859 -0.000223783 0.000060938 13 6 -0.007713453 0.000654333 0.000590436 14 1 -0.000177702 0.000199988 0.000038319 15 1 -0.000660133 -0.000105642 0.000021691 16 1 -0.000952878 0.000295771 0.000115936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713453 RMS 0.001693456 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 5.50024 # 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 0.748192 1.204765 -0.232248 2 6 0 1.478239 -0.009390 0.270899 3 1 0 1.225218 2.124962 0.126913 4 1 0 0.772469 1.236195 -1.328429 5 6 0 1.456294 -1.197489 -0.337943 6 1 0 1.959492 0.077430 1.245995 7 1 0 0.972687 -1.337472 -1.300535 8 1 0 1.929007 -2.075407 0.095852 9 6 0 -0.748218 1.204749 0.232248 10 6 0 -1.478239 -0.009421 -0.270899 11 1 0 -1.225263 2.124936 -0.126913 12 1 0 -0.772495 1.236178 1.328429 13 6 0 -1.456269 -1.197520 0.337943 14 1 0 -1.959494 0.077389 -1.245995 15 1 0 -0.972658 -1.337493 1.300535 16 1 0 -1.928964 -2.075448 -0.095852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503428 0.000000 3 H 1.096956 2.154115 0.000000 4 H 1.096900 2.146495 1.764343 0.000000 5 C 2.506672 1.335196 3.362762 2.715049 0.000000 6 H 2.218859 1.090851 2.446199 3.062583 2.094633 7 H 2.766696 2.118676 3.753642 2.581594 1.086303 8 H 3.501643 2.121853 4.259036 3.785876 1.087371 9 C 1.566844 2.536284 2.179985 2.179264 3.309945 10 C 2.536284 3.005712 3.467351 2.781297 3.166620 11 H 2.179985 3.467351 2.463592 2.494882 4.274785 12 H 2.179264 2.781297 2.494882 3.073403 3.696895 13 C 3.309945 3.166620 4.274785 3.696895 2.989957 14 H 3.103261 3.758525 4.027384 2.968712 3.757324 15 H 3.431301 2.971683 4.265752 4.071951 2.933261 16 H 4.236220 4.001516 5.257559 4.447916 3.505622 6 7 8 9 10 6 H 0.000000 7 H 3.075801 0.000000 8 H 2.440997 1.846346 0.000000 9 C 3.103260 3.431301 4.236220 0.000000 10 C 3.758524 2.971684 4.001516 1.503429 0.000000 11 H 4.027384 4.265753 5.257559 1.096956 2.154115 12 H 2.968712 4.071952 4.447916 1.096900 2.146495 13 C 3.757323 2.933261 3.505622 2.506672 1.335196 14 H 4.644187 3.256147 4.642793 2.218859 1.090851 15 H 3.256146 3.248066 3.227296 2.766696 2.118676 16 H 4.642793 3.227297 3.862731 3.501643 2.121853 11 12 13 14 15 11 H 0.000000 12 H 1.764343 0.000000 13 C 3.362762 2.715049 0.000000 14 H 2.446199 3.062583 2.094633 0.000000 15 H 3.753642 2.581594 1.086303 3.075801 0.000000 16 H 4.259036 3.785876 1.087371 2.440997 1.846346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177967 3.2796226 2.1771877 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9632927389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602562560 A.U. after 10 cycles Convg = 0.4268D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.85D+00 6.68D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.35D-02 4.49D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D-08 3.36D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.97D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-14 2.13D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424729 -0.001094268 -0.000840330 2 6 0.001868799 0.000350349 -0.000188311 3 1 -0.000053857 -0.000039175 -0.000233859 4 1 -0.000133084 -0.000219600 -0.000059937 5 6 0.006717001 0.000647871 -0.000426426 6 1 0.000123066 0.000177210 -0.000023437 7 1 0.000610775 -0.000085175 -0.000027932 8 1 0.000802386 0.000262892 -0.000074328 9 6 0.000424751 -0.001094261 0.000840318 10 6 -0.001868819 0.000350310 0.000188314 11 1 0.000053857 -0.000039174 0.000233857 12 1 0.000133089 -0.000219597 0.000059936 13 6 -0.006717001 0.000647723 0.000426433 14 1 -0.000123074 0.000177208 0.000023439 15 1 -0.000610769 -0.000085188 0.000027932 16 1 -0.000802393 0.000262876 0.000074331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006717001 RMS 0.001482249 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 5.82387 # 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 0.746217 1.199917 -0.236167 2 6 0 1.486101 -0.007394 0.270232 3 1 0 1.222805 2.123798 0.114398 4 1 0 0.765201 1.224389 -1.332701 5 6 0 1.484949 -1.194812 -0.339893 6 1 0 1.965232 0.086504 1.245792 7 1 0 1.003814 -1.341623 -1.302955 8 1 0 1.970951 -2.065263 0.094145 9 6 0 -0.746242 1.199901 0.236167 10 6 0 -1.486101 -0.007425 -0.270232 11 1 0 -1.222850 2.123772 -0.114398 12 1 0 -0.765227 1.224373 1.332701 13 6 0 -1.484924 -1.194844 0.339893 14 1 0 -1.965234 0.086463 -1.245792 15 1 0 -1.003785 -1.341644 1.302955 16 1 0 -1.970907 -2.065304 -0.094145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503818 0.000000 3 H 1.097083 2.153042 0.000000 4 H 1.096971 2.146248 1.764209 0.000000 5 C 2.508229 1.334997 3.359803 2.712239 0.000000 6 H 2.218533 1.090917 2.445776 3.063247 2.094478 7 H 2.768360 2.118415 3.750465 2.577254 1.086523 8 H 3.502924 2.121534 4.255392 3.783058 1.087322 9 C 1.565417 2.538125 2.178431 2.178625 3.323358 10 C 2.538125 3.020942 3.468174 2.777511 3.200294 11 H 2.178431 3.468173 2.456334 2.499099 4.289059 12 H 2.178625 2.777511 2.499099 3.073528 3.703150 13 C 3.323358 3.200293 4.289059 3.703150 3.046679 14 H 3.100175 3.770789 4.020504 2.959342 3.790261 15 H 3.448323 3.007702 4.287150 4.081730 2.985683 16 H 4.250247 4.039637 5.271799 4.454480 3.572267 6 7 8 9 10 6 H 0.000000 7 H 3.075708 0.000000 8 H 2.440578 1.846861 0.000000 9 C 3.100175 3.448323 4.250247 0.000000 10 C 3.770789 3.007703 4.039637 1.503818 0.000000 11 H 4.020503 4.287151 5.271799 1.097083 2.153042 12 H 2.959342 4.081730 4.454480 1.096971 2.146248 13 C 3.790261 2.985684 3.572266 2.508229 1.334997 14 H 4.653660 3.295139 4.681763 2.218533 1.090917 15 H 3.295137 3.289562 3.291488 2.768360 2.118415 16 H 4.681762 3.291489 3.946352 3.502924 2.121534 11 12 13 14 15 11 H 0.000000 12 H 1.764209 0.000000 13 C 3.359803 2.712239 0.000000 14 H 2.445776 3.063247 2.094478 0.000000 15 H 3.750465 2.577254 1.086523 3.075708 0.000000 16 H 4.255392 3.783058 1.087322 2.440578 1.846861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6389652 3.2155420 2.1544829 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4670036930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603571501 A.U. after 10 cycles Convg = 0.5149D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D+00 6.51D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D-02 4.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D-08 2.99D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-11 8.26D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.30D-14 2.17D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 60.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389448 -0.001016770 -0.000872134 2 6 0.001599524 0.000315757 -0.000203915 3 1 -0.000050617 -0.000041721 -0.000236145 4 1 -0.000133559 -0.000212339 -0.000055449 5 6 0.005837638 0.000635520 -0.000300586 6 1 0.000075007 0.000154757 -0.000012927 7 1 0.000563744 -0.000068060 -0.000028877 8 1 0.000675802 0.000232942 -0.000041452 9 6 0.000389466 -0.001016763 0.000872122 10 6 -0.001599543 0.000315726 0.000203918 11 1 0.000050617 -0.000041720 0.000236143 12 1 0.000133563 -0.000212336 0.000055448 13 6 -0.005837634 0.000635393 0.000300593 14 1 -0.000075014 0.000154756 0.000012929 15 1 -0.000563739 -0.000068071 0.000028878 16 1 -0.000675807 0.000232929 0.000041455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837638 RMS 0.001294376 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 6.14749 # 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 0.744121 1.194782 -0.240727 2 6 0 1.493711 -0.005286 0.269428 3 1 0 1.220394 2.122565 0.100230 4 1 0 0.756920 1.211459 -1.337567 5 6 0 1.513420 -1.191907 -0.341533 6 1 0 1.969096 0.095614 1.246203 7 1 0 1.036501 -1.345504 -1.305874 8 1 0 2.011428 -2.054884 0.093708 9 6 0 -0.744146 1.194767 0.240727 10 6 0 -1.493712 -0.005318 -0.269428 11 1 0 -1.220438 2.122539 -0.100230 12 1 0 -0.756946 1.211443 1.337567 13 6 0 -1.513394 -1.191939 0.341533 14 1 0 -1.969099 0.095573 -1.246202 15 1 0 -1.036471 -1.345526 1.305873 16 1 0 -2.011385 -2.054927 -0.093708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504097 0.000000 3 H 1.097209 2.151994 0.000000 4 H 1.097042 2.146104 1.764137 0.000000 5 C 2.509635 1.334815 3.356597 2.709344 0.000000 6 H 2.218038 1.090991 2.445882 3.064367 2.094340 7 H 2.770033 2.118207 3.746791 2.572398 1.086737 8 H 3.504033 2.121264 4.251689 3.780389 1.087280 9 C 1.564205 2.539480 2.177146 2.178185 3.336442 10 C 2.539480 3.035632 3.468558 2.772510 3.233579 11 H 2.177146 3.468558 2.449049 2.504200 4.303227 12 H 2.178185 2.772510 2.504200 3.073781 3.708103 13 C 3.336441 3.233578 4.303227 3.708103 3.102931 14 H 3.095288 3.781318 4.011787 2.946987 3.821514 15 H 3.466360 3.045043 4.309834 4.091724 3.039653 16 H 4.263219 4.076591 5.285209 4.458697 3.637371 6 7 8 9 10 6 H 0.000000 7 H 3.075655 0.000000 8 H 2.440221 1.847305 0.000000 9 C 3.095287 3.466360 4.263219 0.000000 10 C 3.781317 3.045044 4.076591 1.504097 0.000000 11 H 4.011787 4.309835 5.285209 1.097209 2.151994 12 H 2.946986 4.091725 4.458697 1.097042 2.146104 13 C 3.821513 3.039654 3.637371 2.509635 1.334815 14 H 4.660629 3.333751 4.718519 2.218038 1.090991 15 H 3.333749 3.334432 3.355924 2.770033 2.118207 16 H 4.718518 3.355925 4.027176 3.504033 2.121264 11 12 13 14 15 11 H 0.000000 12 H 1.764137 0.000000 13 C 3.356597 2.709344 0.000000 14 H 2.445882 3.064367 2.094340 0.000000 15 H 3.746791 2.572398 1.086737 3.075655 0.000000 16 H 4.251689 3.780389 1.087280 2.440221 1.847305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6615128 3.1538039 2.1325936 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9946821637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604453771 A.U. after 10 cycles Convg = 0.3867D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D+00 6.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.08D-02 4.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-08 2.75D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-11 8.48D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-14 2.27D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360338 -0.000929619 -0.000875102 2 6 0.001344871 0.000274051 -0.000212450 3 1 -0.000048015 -0.000045130 -0.000232827 4 1 -0.000130613 -0.000201533 -0.000047452 5 6 0.005064601 0.000615756 -0.000203558 6 1 0.000035157 0.000132870 -0.000007268 7 1 0.000518348 -0.000053410 -0.000025465 8 1 0.000569197 0.000207086 -0.000016553 9 6 0.000360352 -0.000929610 0.000875089 10 6 -0.001344889 0.000274027 0.000212452 11 1 0.000048015 -0.000045129 0.000232825 12 1 0.000130617 -0.000201530 0.000047451 13 6 -0.005064596 0.000615649 0.000203566 14 1 -0.000035164 0.000132869 0.000007269 15 1 -0.000518343 -0.000053420 0.000025467 16 1 -0.000569201 0.000207073 0.000016555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064601 RMS 0.001127981 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 6.47112 # 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 0.741892 1.189417 -0.245855 2 6 0 1.500968 -0.003109 0.268494 3 1 0 1.217992 2.121226 0.084600 4 1 0 0.747735 1.197558 -1.342919 5 6 0 1.541703 -1.188784 -0.342891 6 1 0 1.971079 0.104655 1.247175 7 1 0 1.070639 -1.349139 -1.309236 8 1 0 2.050576 -2.044270 0.094479 9 6 0 -0.741918 1.189401 0.245855 10 6 0 -1.500969 -0.003140 -0.268494 11 1 0 -1.218037 2.121201 -0.084600 12 1 0 -0.747761 1.197543 1.342919 13 6 0 -1.541677 -1.188817 0.342891 14 1 0 -1.971082 0.104614 -1.247175 15 1 0 -1.070610 -1.349161 1.309235 16 1 0 -2.050533 -2.044313 -0.094479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504283 0.000000 3 H 1.097333 2.150975 0.000000 4 H 1.097111 2.146070 1.764119 0.000000 5 C 2.510967 1.334645 3.353164 2.706487 0.000000 6 H 2.217373 1.091070 2.446483 3.065876 2.094197 7 H 2.771844 2.118068 3.742716 2.567308 1.086939 8 H 3.505026 2.121011 4.247900 3.777957 1.087244 9 C 1.563160 2.540301 2.176131 2.177920 3.349225 10 C 2.540301 3.049587 3.468480 2.766358 3.266364 11 H 2.176131 3.468480 2.441898 2.510128 4.317277 12 H 2.177920 2.766358 2.510128 3.074124 3.711894 13 C 3.349225 3.266364 4.317277 3.711894 3.158723 14 H 3.088635 3.789985 4.001317 2.931836 3.851008 15 H 3.485376 3.083507 4.333708 4.101961 3.095064 16 H 4.275227 4.112350 5.297834 4.460789 3.701053 6 7 8 9 10 6 H 0.000000 7 H 3.075638 0.000000 8 H 2.439858 1.847674 0.000000 9 C 3.088635 3.485377 4.275227 0.000000 10 C 3.789985 3.083508 4.112351 1.504283 0.000000 11 H 4.001317 4.333708 5.297834 1.097333 2.150975 12 H 2.931835 4.101962 4.460789 1.097111 2.146070 13 C 3.851007 3.095065 3.701053 2.510967 1.334645 14 H 4.665020 3.371842 4.753049 2.217373 1.091070 15 H 3.371840 3.382505 3.420615 2.771844 2.118068 16 H 4.753048 3.420617 4.105460 3.505026 2.121011 11 12 13 14 15 11 H 0.000000 12 H 1.764119 0.000000 13 C 3.353164 2.706487 0.000000 14 H 2.446483 3.065876 2.094197 0.000000 15 H 3.742716 2.567308 1.086939 3.075638 0.000000 16 H 4.247900 3.777957 1.087244 2.439859 1.847674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6852996 3.0944500 2.1115143 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5462378741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605224902 A.U. after 10 cycles Convg = 0.3323D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.48D+00 6.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.98D-02 4.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.65D-08 2.69D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-11 8.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-14 2.29D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332165 -0.000838692 -0.000848356 2 6 0.001118601 0.000227241 -0.000214352 3 1 -0.000046100 -0.000048851 -0.000223387 4 1 -0.000124158 -0.000187697 -0.000036527 5 6 0.004395982 0.000590953 -0.000132846 6 1 0.000003977 0.000111664 -0.000005958 7 1 0.000475136 -0.000039929 -0.000020041 8 1 0.000480133 0.000185368 0.000000996 9 6 0.000332176 -0.000838682 0.000848344 10 6 -0.001118617 0.000227222 0.000214353 11 1 0.000046101 -0.000048850 0.000223386 12 1 0.000124162 -0.000187694 0.000036526 13 6 -0.004395978 0.000590864 0.000132853 14 1 -0.000003983 0.000111664 0.000005958 15 1 -0.000475133 -0.000039939 0.000020044 16 1 -0.000480135 0.000185357 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395982 RMS 0.000982881 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 6.79476 # 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 0.739548 1.183872 -0.251411 2 6 0 1.507820 -0.000923 0.267455 3 1 0 1.215592 2.119739 0.067871 4 1 0 0.737866 1.182919 -1.348585 5 6 0 1.569823 -1.185442 -0.344039 6 1 0 1.971247 0.113461 1.248662 7 1 0 1.106153 -1.352456 -1.313042 8 1 0 2.088547 -2.033423 0.096288 9 6 0 -0.739573 1.183856 0.251411 10 6 0 -1.507820 -0.000954 -0.267455 11 1 0 -1.215637 2.119714 -0.067871 12 1 0 -0.737891 1.182904 1.348585 13 6 0 -1.569798 -1.185476 0.344039 14 1 0 -1.971251 0.113420 -1.248661 15 1 0 -1.106123 -1.352480 1.313042 16 1 0 -2.088504 -2.033467 -0.096287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504394 0.000000 3 H 1.097455 2.149985 0.000000 4 H 1.097175 2.146135 1.764144 0.000000 5 C 2.512287 1.334487 3.349534 2.703775 0.000000 6 H 2.216547 1.091154 2.447536 3.067680 2.094036 7 H 2.773882 2.118006 3.738320 2.562231 1.087130 8 H 3.505949 2.120755 4.244009 3.775825 1.087214 9 C 1.562252 2.540617 2.175370 2.177801 3.361763 10 C 2.540617 3.062714 3.467962 2.759258 3.298601 11 H 2.175370 3.467962 2.435015 2.516741 4.331179 12 H 2.177801 2.759258 2.516741 3.074506 3.714779 13 C 3.361762 3.298600 4.331179 3.714779 3.214136 14 H 3.080391 3.796791 3.989304 2.914297 3.878736 15 H 3.505295 3.122924 4.358568 4.112517 3.151905 16 H 4.286399 4.146938 5.309720 4.461139 3.763494 6 7 8 9 10 6 H 0.000000 7 H 3.075652 0.000000 8 H 2.439434 1.847979 0.000000 9 C 3.080390 3.505296 4.286399 0.000000 10 C 3.796790 3.122926 4.146938 1.504394 0.000000 11 H 3.989303 4.358569 5.309720 1.097455 2.149985 12 H 2.914296 4.112518 4.461139 1.097175 2.146135 13 C 3.878735 3.151906 3.763494 2.512287 1.334487 14 H 4.666896 3.409304 4.785372 2.216547 1.091154 15 H 3.409301 3.433727 3.485698 2.773881 2.118006 16 H 4.785371 3.485700 4.181488 3.505949 2.120755 11 12 13 14 15 11 H 0.000000 12 H 1.764144 0.000000 13 C 3.349534 2.703775 0.000000 14 H 2.447536 3.067680 2.094037 0.000000 15 H 3.738320 2.562231 1.087130 3.075651 0.000000 16 H 4.244010 3.775825 1.087214 2.439434 1.847979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7102243 3.0373597 2.0911807 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1198543994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605899894 A.U. after 10 cycles Convg = 0.3022D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.36D+00 6.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.81D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-08 2.65D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.68D-11 8.80D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.01D-14 2.26D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302325 -0.000751482 -0.000794363 2 6 0.000928981 0.000175943 -0.000209464 3 1 -0.000044589 -0.000052112 -0.000208227 4 1 -0.000114540 -0.000172050 -0.000024112 5 6 0.003827850 0.000567545 -0.000091509 6 1 -0.000019406 0.000090857 -0.000007445 7 1 0.000436948 -0.000025833 -0.000014351 8 1 0.000406804 0.000167179 0.000011402 9 6 0.000302335 -0.000751471 0.000794354 10 6 -0.000928990 0.000175927 0.000209466 11 1 0.000044590 -0.000052111 0.000208226 12 1 0.000114543 -0.000172046 0.000024112 13 6 -0.003827850 0.000567469 0.000091515 14 1 0.000019402 0.000090858 0.000007445 15 1 -0.000436946 -0.000025843 0.000014353 16 1 -0.000406806 0.000167169 -0.000011400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827850 RMS 0.000858615 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 = 0.32365 NET REACTION COORDINATE UP TO THIS POINT = 7.11840 # 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 0.737134 1.178184 -0.257203 2 6 0 1.514258 0.001187 0.266358 3 1 0 1.213171 2.118052 0.050534 4 1 0 0.727628 1.167803 -1.354345 5 6 0 1.597828 -1.181847 -0.345127 6 1 0 1.969672 0.121766 1.250666 7 1 0 1.143068 -1.355213 -1.317433 8 1 0 2.125478 -2.022371 0.098806 9 6 0 -0.737159 1.178169 0.257203 10 6 0 -1.514259 0.001155 -0.266358 11 1 0 -1.213216 2.118027 -0.050534 12 1 0 -0.727653 1.167788 1.354345 13 6 0 -1.597803 -1.181881 0.345127 14 1 0 -1.969676 0.121725 -1.250665 15 1 0 -1.143038 -1.355237 1.317433 16 1 0 -2.125435 -2.022416 -0.098806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504447 0.000000 3 H 1.097572 2.149035 0.000000 4 H 1.097232 2.146266 1.764202 0.000000 5 C 2.513618 1.334342 3.345720 2.701227 0.000000 6 H 2.215590 1.091240 2.449034 3.069682 2.093855 7 H 2.776144 2.118018 3.733607 2.557257 1.087310 8 H 3.506821 2.120483 4.240016 3.773969 1.087185 9 C 1.561459 2.540521 2.174828 2.177796 3.374113 10 C 2.540522 3.075012 3.467066 2.751516 3.330283 11 H 2.174828 3.467066 2.428491 2.523831 4.344873 12 H 2.177796 2.751516 2.523831 3.074873 3.717103 13 C 3.374113 3.330282 4.344872 3.717102 3.269328 14 H 3.070813 3.801800 3.976048 2.894906 3.904662 15 H 3.526010 3.163205 4.384118 4.123533 3.210376 16 H 4.296886 4.180392 5.320908 4.460252 3.824907 6 7 8 9 10 6 H 0.000000 7 H 3.075691 0.000000 8 H 2.438930 1.848232 0.000000 9 C 3.070813 3.526011 4.296886 0.000000 10 C 3.801800 3.163207 4.180393 1.504447 0.000000 11 H 3.976047 4.384119 5.320908 1.097572 2.149035 12 H 2.894905 4.123534 4.460252 1.097232 2.146266 13 C 3.904660 3.210377 3.824907 2.513618 1.334342 14 H 4.666382 3.446009 4.815444 2.215590 1.091240 15 H 3.446006 3.488380 3.551522 2.776144 2.118018 16 H 4.815443 3.551524 4.255503 3.506821 2.120483 11 12 13 14 15 11 H 0.000000 12 H 1.764202 0.000000 13 C 3.345721 2.701227 0.000000 14 H 2.449034 3.069682 2.093855 0.000000 15 H 3.733607 2.557257 1.087310 3.075691 0.000000 16 H 4.240016 3.773969 1.087185 2.438930 1.848233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7362871 2.9822789 2.0715053 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7128620946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606492694 A.U. after 9 cycles Convg = 0.9541D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D+00 6.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-08 2.67D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-11 8.88D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-14 2.25D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269934 -0.000673237 -0.000718824 2 6 0.000775646 0.000120611 -0.000198065 3 1 -0.000043038 -0.000054230 -0.000188531 4 1 -0.000102134 -0.000155353 -0.000012194 5 6 0.003347391 0.000550797 -0.000081450 6 1 -0.000036822 0.000069873 -0.000010115 7 1 0.000404487 -0.000009513 -0.000007868 8 1 0.000346869 0.000151095 0.000015259 9 6 0.000269945 -0.000673227 0.000718818 10 6 -0.000775649 0.000120595 0.000198067 11 1 0.000043039 -0.000054228 0.000188530 12 1 0.000102137 -0.000155350 0.000012194 13 6 -0.003347399 0.000550731 0.000081453 14 1 0.000036821 0.000069873 0.000010114 15 1 -0.000404487 -0.000009523 0.000007869 16 1 -0.000346872 0.000151087 -0.000015258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347399 RMS 0.000752822 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 = 0.32365 NET REACTION COORDINATE UP TO THIS POINT = 7.44205 # 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 0.734712 1.172371 -0.263016 2 6 0 1.520308 0.003123 0.265265 3 1 0 1.210704 2.116113 0.033121 4 1 0 0.717385 1.152471 -1.359978 5 6 0 1.625770 -1.177936 -0.346365 6 1 0 1.966427 0.129240 1.253224 7 1 0 1.181417 -1.357025 -1.322619 8 1 0 2.161487 -2.011163 0.101569 9 6 0 -0.734737 1.172356 0.263016 10 6 0 -1.520309 0.003091 -0.265265 11 1 0 -1.210748 2.116087 -0.033121 12 1 0 -0.717409 1.152456 1.359978 13 6 0 -1.625745 -1.177970 0.346365 14 1 0 -1.966431 0.129199 -1.253224 15 1 0 -1.181387 -1.357050 1.322618 16 1 0 -2.161445 -2.011209 -0.101569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504455 0.000000 3 H 1.097686 2.148132 0.000000 4 H 1.097279 2.146416 1.764283 0.000000 5 C 2.514930 1.334209 3.341713 2.698771 0.000000 6 H 2.214549 1.091325 2.451006 3.071796 2.093667 7 H 2.778515 2.118071 3.728481 2.552311 1.087471 8 H 3.507634 2.120202 4.235927 3.772284 1.087155 9 C 1.560765 2.540145 2.174458 2.177880 3.386326 10 C 2.540145 3.086554 3.465880 2.743491 3.361430 11 H 2.174458 3.465880 2.422358 2.531166 4.358273 12 H 2.177880 2.743491 2.531166 3.075189 3.719250 13 C 3.386326 3.361429 4.358273 3.719249 3.324488 14 H 3.060211 3.805135 3.961905 2.874256 3.928728 15 H 3.547343 3.204251 4.409961 4.135136 3.270737 16 H 4.306851 4.212767 5.331445 4.458713 3.885520 6 7 8 9 10 6 H 0.000000 7 H 3.075742 0.000000 8 H 2.438377 1.848444 0.000000 9 C 3.060210 3.547344 4.306851 0.000000 10 C 3.805134 3.204253 4.212767 1.504455 0.000000 11 H 3.961904 4.409962 5.331445 1.097686 2.148132 12 H 2.874255 4.135137 4.458713 1.097279 2.146416 13 C 3.928726 3.270738 3.885519 2.514930 1.334209 14 H 4.663652 3.481756 4.843173 2.214549 1.091325 15 H 3.481753 3.546847 3.618513 2.778515 2.118071 16 H 4.843171 3.618514 4.327702 3.507634 2.120202 11 12 13 14 15 11 H 0.000000 12 H 1.764283 0.000000 13 C 3.341713 2.698771 0.000000 14 H 2.451006 3.071796 2.093667 0.000000 15 H 3.728482 2.552311 1.087471 3.075742 0.000000 16 H 4.235928 3.772284 1.087155 2.438377 1.848444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7636163 2.9288947 2.0524007 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3226976186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607014549 A.U. after 10 cycles Convg = 0.3220D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D+00 6.69D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-02 4.41D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.55D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.26D-08 2.70D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.54D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 2.24D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235083 -0.000604255 -0.000627961 2 6 0.000651646 0.000061800 -0.000181190 3 1 -0.000040908 -0.000054589 -0.000165521 4 1 -0.000087332 -0.000137376 -0.000002485 5 6 0.002934478 0.000541150 -0.000095462 6 1 -0.000049261 0.000048771 -0.000013384 7 1 0.000372309 0.000008803 0.000001102 8 1 0.000297563 0.000135735 0.000013795 9 6 0.000235096 -0.000604248 0.000627960 10 6 -0.000651643 0.000061785 0.000181191 11 1 0.000040909 -0.000054588 0.000165521 12 1 0.000087336 -0.000137374 0.000002485 13 6 -0.002934494 0.000541091 0.000095462 14 1 0.000049261 0.000048772 0.000013383 15 1 -0.000372310 0.000008794 -0.000001103 16 1 -0.000297566 0.000135729 -0.000013796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934494 RMS 0.000661392 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 = 0.32365 NET REACTION COORDINATE UP TO THIS POINT = 7.76570 # 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 0.732344 1.166431 -0.268646 2 6 0 1.526040 0.004797 0.264239 3 1 0 1.208171 2.113871 0.016142 4 1 0 0.707496 1.137170 -1.365291 5 6 0 1.653705 -1.173640 -0.347947 6 1 0 1.961760 0.135624 1.256310 7 1 0 1.220959 -1.357537 -1.328653 8 1 0 2.196777 -1.999840 0.104056 9 6 0 -0.732369 1.166416 0.268645 10 6 0 -1.526041 0.004765 -0.264239 11 1 0 -1.208215 2.113845 -0.016143 12 1 0 -0.707520 1.137155 1.365291 13 6 0 -1.653680 -1.173675 0.347947 14 1 0 -1.961764 0.135583 -1.256309 15 1 0 -1.220930 -1.357563 1.328653 16 1 0 -2.196735 -1.999887 -0.104056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504431 0.000000 3 H 1.097796 2.147274 0.000000 4 H 1.097317 2.146544 1.764363 0.000000 5 C 2.516174 1.334086 3.337483 2.696321 0.000000 6 H 2.213485 1.091408 2.453441 3.073933 2.093492 7 H 2.780787 2.118097 3.722810 2.547263 1.087599 8 H 3.508382 2.119933 4.231748 3.770646 1.087125 9 C 1.560149 2.539644 2.174195 2.178030 3.398440 10 C 2.539644 3.097497 3.464513 2.735570 3.392113 11 H 2.174195 3.464513 2.416602 2.538512 4.371298 12 H 2.178030 2.735569 2.538512 3.075442 3.721605 13 C 3.398440 3.392112 4.371297 3.721604 3.379802 14 H 3.048991 3.807092 3.947308 2.853069 3.951051 15 H 3.568920 3.245742 4.435546 4.147270 3.332917 16 H 4.316499 4.244226 5.341426 4.457173 3.945637 6 7 8 9 10 6 H 0.000000 7 H 3.075768 0.000000 8 H 2.437854 1.848629 0.000000 9 C 3.048990 3.568920 4.316499 0.000000 10 C 3.807092 3.245744 4.244226 1.504431 0.000000 11 H 3.947307 4.435546 5.341426 1.097796 2.147274 12 H 2.853068 4.147271 4.457174 1.097317 2.146544 13 C 3.951049 3.332918 3.945637 2.516174 1.334086 14 H 4.659109 3.516301 4.868685 2.213485 1.091408 15 H 3.516298 3.608891 3.686852 2.780787 2.118097 16 H 4.868684 3.686853 4.398438 3.508382 2.119933 11 12 13 14 15 11 H 0.000000 12 H 1.764363 0.000000 13 C 3.337483 2.696321 0.000000 14 H 2.453440 3.073932 2.093492 0.000000 15 H 3.722810 2.547264 1.087599 3.075768 0.000000 16 H 4.231748 3.770646 1.087125 2.437854 1.848629 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7924658 2.8768806 2.0337572 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9469609028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607472793 A.U. after 10 cycles Convg = 0.4203D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.35D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.03D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-02 4.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.42D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-08 2.70D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-11 8.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-14 2.26D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197430 -0.000540304 -0.000526545 2 6 0.000549578 0.000002062 -0.000160354 3 1 -0.000037965 -0.000053185 -0.000140153 4 1 -0.000071110 -0.000118170 0.000004368 5 6 0.002565169 0.000534541 -0.000117816 6 1 -0.000055579 0.000028908 -0.000017557 7 1 0.000335286 0.000025619 0.000009980 8 1 0.000256007 0.000120567 0.000008726 9 6 0.000197445 -0.000540301 0.000526548 10 6 -0.000549573 0.000002047 0.000160354 11 1 0.000037966 -0.000053185 0.000140153 12 1 0.000071113 -0.000118169 -0.000004368 13 6 -0.002565188 0.000534488 0.000117814 14 1 0.000055581 0.000028909 0.000017557 15 1 -0.000335290 0.000025611 -0.000009981 16 1 -0.000256010 0.000120563 -0.000008727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565188 RMS 0.000579373 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 8.08935 # 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 0.730092 1.160368 -0.273904 2 6 0 1.531545 0.006136 0.263332 3 1 0 1.205572 2.111285 0.000087 4 1 0 0.698298 1.122162 -1.370125 5 6 0 1.681686 -1.168913 -0.350011 6 1 0 1.956099 0.140765 1.259810 7 1 0 1.261255 -1.356555 -1.335454 8 1 0 2.231633 -1.988409 0.105795 9 6 0 -0.730116 1.160353 0.273904 10 6 0 -1.531546 0.006104 -0.263332 11 1 0 -1.205617 2.111260 -0.000087 12 1 0 -0.698321 1.122147 1.370125 13 6 0 -1.681661 -1.168948 0.350011 14 1 0 -1.956103 0.140724 -1.259810 15 1 0 -1.261225 -1.356582 1.335453 16 1 0 -2.231592 -1.988456 -0.105795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504394 0.000000 3 H 1.097905 2.146441 0.000000 4 H 1.097347 2.146624 1.764419 0.000000 5 C 2.517315 1.333969 3.333009 2.693828 0.000000 6 H 2.212456 1.091485 2.456245 3.075997 2.093342 7 H 2.782791 2.118042 3.716542 2.542078 1.087690 8 H 3.509073 2.119706 4.227466 3.768966 1.087095 9 C 1.559584 2.539181 2.173968 2.178223 3.410504 10 C 2.539181 3.108038 3.463090 2.728145 3.422431 11 H 2.173969 3.463090 2.411189 2.545625 4.383891 12 H 2.178223 2.728145 2.545625 3.075632 3.724548 13 C 3.410504 3.422431 4.383890 3.724548 3.435423 14 H 3.037651 3.808118 3.932765 2.832178 3.971951 15 H 3.590322 3.287250 4.460314 4.159814 3.396577 16 H 4.326075 4.275026 5.350998 4.456313 4.005625 6 7 8 9 10 6 H 0.000000 7 H 3.075739 0.000000 8 H 2.437428 1.848803 0.000000 9 C 3.037651 3.590323 4.326075 0.000000 10 C 3.808118 3.287251 4.275027 1.504394 0.000000 11 H 3.932764 4.460314 5.350998 1.097905 2.146441 12 H 2.832177 4.159815 4.456313 1.097347 2.146624 13 C 3.971949 3.396578 4.005625 2.517315 1.333969 14 H 4.653365 3.549501 4.892363 2.212456 1.091485 15 H 3.549500 3.673779 3.756505 2.782791 2.118042 16 H 4.892363 3.756506 4.468238 3.509073 2.119706 11 12 13 14 15 11 H 0.000000 12 H 1.764419 0.000000 13 C 3.333009 2.693828 0.000000 14 H 2.456245 3.075997 2.093342 0.000000 15 H 3.716542 2.542078 1.087690 3.075739 0.000000 16 H 4.227466 3.768966 1.087095 2.437427 1.848803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8230980 2.8259371 2.0154356 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5827823051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607871969 A.U. after 10 cycles Convg = 0.5614D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.91D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-02 4.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-08 2.70D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 8.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-14 2.23D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157678 -0.000477703 -0.000420131 2 6 0.000462821 -0.000056124 -0.000138400 3 1 -0.000033979 -0.000049940 -0.000113475 4 1 -0.000054879 -0.000098456 0.000008347 5 6 0.002226804 0.000526838 -0.000137122 6 1 -0.000055790 0.000011547 -0.000021933 7 1 0.000293993 0.000037662 0.000014364 8 1 0.000219590 0.000106212 0.000002028 9 6 0.000157693 -0.000477704 0.000420139 10 6 -0.000462812 -0.000056140 0.000138399 11 1 0.000033980 -0.000049940 0.000113476 12 1 0.000054882 -0.000098456 -0.000008347 13 6 -0.002226824 0.000526790 0.000137118 14 1 0.000055793 0.000011547 0.000021933 15 1 -0.000294000 0.000037658 -0.000014366 16 1 -0.000219593 0.000106209 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226824 RMS 0.000504220 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 8.41298 # 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 0.728025 1.154214 -0.278604 2 6 0 1.536861 0.007055 0.262591 3 1 0 1.202949 2.108331 -0.014520 4 1 0 0.690123 1.107764 -1.374338 5 6 0 1.709755 -1.163718 -0.352695 6 1 0 1.949764 0.144484 1.263648 7 1 0 1.301989 -1.353971 -1.343023 8 1 0 2.266273 -1.976873 0.106411 9 6 0 -0.728049 1.154199 0.278604 10 6 0 -1.536861 0.007022 -0.262591 11 1 0 -1.202993 2.108305 0.014520 12 1 0 -0.690146 1.107749 1.374338 13 6 0 -1.709731 -1.163754 0.352695 14 1 0 -1.949768 0.144443 -1.263648 15 1 0 -1.301960 -1.353999 1.343023 16 1 0 -2.266232 -1.976920 -0.106411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504355 0.000000 3 H 1.098012 2.145611 0.000000 4 H 1.097374 2.146640 1.764435 0.000000 5 C 2.518352 1.333858 3.328290 2.691289 0.000000 6 H 2.211503 1.091555 2.459297 3.077918 2.093218 7 H 2.784496 2.117912 3.709752 2.536829 1.087759 8 H 3.509723 2.119529 4.223052 3.767207 1.087066 9 C 1.559048 2.538900 2.173716 2.178436 3.422596 10 C 2.538900 3.118266 3.461733 2.721594 3.452429 11 H 2.173716 3.461733 2.406118 2.552235 4.396031 12 H 2.178436 2.721593 2.552234 3.075771 3.728503 13 C 3.422596 3.452429 4.396031 3.728503 3.491484 14 H 3.026635 3.808524 3.918775 2.812341 3.991645 15 H 3.611322 3.328469 4.483885 4.172855 3.461516 16 H 4.335808 4.305326 5.360311 4.456787 4.065763 6 7 8 9 10 6 H 0.000000 7 H 3.075665 0.000000 8 H 2.437115 1.848975 0.000000 9 C 3.026635 3.611322 4.335808 0.000000 10 C 3.808524 3.328469 4.305326 1.504355 0.000000 11 H 3.918775 4.483884 5.360311 1.098012 2.145611 12 H 2.812340 4.172855 4.456787 1.097374 2.146640 13 C 3.991644 3.461516 4.065763 2.518352 1.333858 14 H 4.646888 3.581266 4.914473 2.211503 1.091555 15 H 3.581265 3.741042 3.827463 2.784496 2.117912 16 H 4.914473 3.827463 4.537499 3.509723 2.119529 11 12 13 14 15 11 H 0.000000 12 H 1.764435 0.000000 13 C 3.328290 2.691289 0.000000 14 H 2.459297 3.077918 2.093218 0.000000 15 H 3.709753 2.536829 1.087759 3.075665 0.000000 16 H 4.223052 3.767207 1.087066 2.437115 1.848975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8556221 2.7758728 1.9973187 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2271202193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608216474 A.U. after 10 cycles Convg = 0.6133D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D-02 4.36D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.16D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-08 2.68D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.35D-11 8.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-14 2.20D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118539 -0.000416725 -0.000316741 2 6 0.000388262 -0.000111065 -0.000118554 3 1 -0.000028833 -0.000044857 -0.000087023 4 1 -0.000039810 -0.000079021 0.000009440 5 6 0.001916061 0.000516944 -0.000153434 6 1 -0.000052960 -0.000003641 -0.000025661 7 1 0.000254615 0.000045366 0.000014650 8 1 0.000187167 0.000093036 -0.000004616 9 6 0.000118552 -0.000416730 0.000316751 10 6 -0.000388248 -0.000111086 0.000118550 11 1 0.000028834 -0.000044857 0.000087024 12 1 0.000039813 -0.000079022 -0.000009441 13 6 -0.001916086 0.000516904 0.000153431 14 1 0.000052965 -0.000003642 0.000025663 15 1 -0.000254624 0.000045364 -0.000014654 16 1 -0.000187169 0.000093032 0.000004615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916086 RMS 0.000435885 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 = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 8.73659 # 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 0.726215 1.148038 -0.282576 2 6 0 1.541937 0.007441 0.262048 3 1 0 1.200385 2.105003 -0.027144 4 1 0 0.683282 1.094352 -1.377820 5 6 0 1.737905 -1.158026 -0.356174 6 1 0 1.942736 0.146458 1.267866 7 1 0 1.343144 -1.349622 -1.351573 8 1 0 2.300700 -1.965285 0.105611 9 6 0 -0.726239 1.148023 0.282576 10 6 0 -1.541937 0.007408 -0.262048 11 1 0 -1.200429 2.104978 0.027145 12 1 0 -0.683305 1.094338 1.377820 13 6 0 -1.737881 -1.158062 0.356174 14 1 0 -1.942739 0.146417 -1.267866 15 1 0 -1.343117 -1.349650 1.351573 16 1 0 -2.300658 -1.965333 -0.105612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504320 0.000000 3 H 1.098119 2.144775 0.000000 4 H 1.097400 2.146586 1.764408 0.000000 5 C 2.519298 1.333760 3.323334 2.688717 0.000000 6 H 2.210646 1.091621 2.462527 3.079673 2.093117 7 H 2.785976 2.117760 3.702557 2.531623 1.087825 8 H 3.510338 2.119396 4.218479 3.765367 1.087038 9 C 1.558531 2.538891 2.173388 2.178657 3.434802 10 C 2.538891 3.128090 3.460551 2.716246 3.482019 11 H 2.173388 3.460551 2.401428 2.558058 4.407713 12 H 2.178657 2.716246 2.558057 3.075893 3.733917 13 C 3.434802 3.482019 4.407713 3.733917 3.548031 14 H 3.016182 3.808269 3.905724 2.794040 4.009974 15 H 3.631945 3.369317 4.506095 4.186768 3.527863 16 H 4.345844 4.335037 5.369460 4.459158 4.126078 6 7 8 9 10 6 H 0.000000 7 H 3.075585 0.000000 8 H 2.436889 1.849145 0.000000 9 C 3.016182 3.631944 4.345843 0.000000 10 C 3.808269 3.369316 4.335037 1.504320 0.000000 11 H 3.905724 4.506095 5.369460 1.098119 2.144775 12 H 2.794040 4.186767 4.459158 1.097400 2.146586 13 C 4.009974 3.527862 4.126078 2.519298 1.333760 14 H 4.639704 3.611394 4.934824 2.210646 1.091621 15 H 3.611395 3.810905 3.899849 2.785976 2.117760 16 H 4.934825 3.899849 4.606204 3.510338 2.119396 11 12 13 14 15 11 H 0.000000 12 H 1.764408 0.000000 13 C 3.323334 2.688717 0.000000 14 H 2.462527 3.079673 2.093117 0.000000 15 H 3.702557 2.531624 1.087825 3.075585 0.000000 16 H 4.218478 3.765367 1.087038 2.436889 1.849145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8899441 2.7266780 1.9793743 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8780041048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608511825 A.U. after 10 cycles Convg = 0.5498D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.23D+01 5.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.66D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D-02 4.32D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.04D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-08 2.64D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-11 8.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-14 2.17D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083269 -0.000359200 -0.000224019 2 6 0.000324469 -0.000162803 -0.000103629 3 1 -0.000022758 -0.000038194 -0.000062442 4 1 -0.000026861 -0.000060848 0.000008107 5 6 0.001633527 0.000506476 -0.000169431 6 1 -0.000050571 -0.000017805 -0.000029518 7 1 0.000220715 0.000051697 0.000015098 8 1 0.000158606 0.000080713 -0.000010261 9 6 0.000083280 -0.000359208 0.000224030 10 6 -0.000324450 -0.000162829 0.000103623 11 1 0.000022758 -0.000038196 0.000062445 12 1 0.000026862 -0.000060849 -0.000008107 13 6 -0.001633557 0.000506446 0.000169430 14 1 0.000050578 -0.000017807 0.000029521 15 1 -0.000220722 0.000051698 -0.000015105 16 1 -0.000158608 0.000080709 0.000010260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633557 RMS 0.000375269 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 = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 9.06018 # 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 0.724720 1.141921 -0.285704 2 6 0 1.546669 0.007179 0.261703 3 1 0 1.197984 2.101320 -0.037357 4 1 0 0.677993 1.082279 -1.380514 5 6 0 1.766052 -1.151811 -0.360641 6 1 0 1.934768 0.146286 1.272547 7 1 0 1.384813 -1.343259 -1.361406 8 1 0 2.334723 -1.953752 0.103142 9 6 0 -0.724744 1.141905 0.285704 10 6 0 -1.546669 0.007146 -0.261703 11 1 0 -1.198028 2.101295 0.037358 12 1 0 -0.678016 1.082263 1.380514 13 6 0 -1.766029 -1.151848 0.360641 14 1 0 -1.934770 0.146245 -1.272547 15 1 0 -1.384787 -1.343288 1.361406 16 1 0 -2.334682 -1.953801 -0.103143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504292 0.000000 3 H 1.098227 2.143933 0.000000 4 H 1.097429 2.146465 1.764343 0.000000 5 C 2.520157 1.333678 3.318143 2.686106 0.000000 6 H 2.209898 1.091685 2.465940 3.081281 2.093041 7 H 2.787288 2.117631 3.695015 2.526498 1.087900 8 H 3.510912 2.119297 4.213731 3.763439 1.087010 9 C 1.558028 2.539192 2.172954 2.178878 3.447167 10 C 2.539192 3.137306 3.459627 2.712336 3.510995 11 H 2.172954 3.459627 2.397177 2.562852 4.418922 12 H 2.178878 2.712336 2.562852 3.076042 3.741147 13 C 3.447168 3.510996 4.418923 3.741148 3.604975 14 H 3.006346 3.807056 3.893862 2.777471 4.026488 15 H 3.652294 3.409771 4.526872 4.201971 3.595817 16 H 4.356233 4.363879 5.378482 4.463818 4.186349 6 7 8 9 10 6 H 0.000000 7 H 3.075532 0.000000 8 H 2.436725 1.849306 0.000000 9 C 3.006347 3.652293 4.356232 0.000000 10 C 3.807057 3.409769 4.363878 1.504292 0.000000 11 H 3.893862 4.526871 5.378482 1.098227 2.143933 12 H 2.777472 4.201969 4.463817 1.097429 2.146465 13 C 4.026490 3.595815 4.186349 2.520157 1.333678 14 H 4.631504 3.639526 4.952886 2.209898 1.091685 15 H 3.639529 3.883863 3.973745 2.787289 2.117631 16 H 4.952887 3.973743 4.673959 3.510912 2.119297 11 12 13 14 15 11 H 0.000000 12 H 1.764343 0.000000 13 C 3.318143 2.686106 0.000000 14 H 2.465940 3.081281 2.093041 0.000000 15 H 3.695014 2.526498 1.087900 3.075532 0.000000 16 H 4.213731 3.763439 1.087010 2.436725 1.849306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9258697 2.6785174 1.9616660 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5354980516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608764503 A.U. after 10 cycles Convg = 0.4122D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.36D-02 4.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.91D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.68D-08 2.60D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D-11 8.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.15D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054264 -0.000306734 -0.000147130 2 6 0.000270259 -0.000211629 -0.000095674 3 1 -0.000016474 -0.000030821 -0.000041189 4 1 -0.000016967 -0.000045550 0.000005797 5 6 0.001379984 0.000498107 -0.000184199 6 1 -0.000049924 -0.000031359 -0.000035375 7 1 0.000196433 0.000059079 0.000017955 8 1 0.000133880 0.000068942 -0.000014557 9 6 0.000054274 -0.000306743 0.000147140 10 6 -0.000270242 -0.000211658 0.000095668 11 1 0.000016474 -0.000030823 0.000041191 12 1 0.000016968 -0.000045551 -0.000005797 13 6 -0.001380011 0.000498084 0.000184197 14 1 0.000049931 -0.000031362 0.000035379 15 1 -0.000196438 0.000059078 -0.000017962 16 1 -0.000133883 0.000068939 0.000014555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380011 RMS 0.000323227 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 = 0.32355 NET REACTION COORDINATE UP TO THIS POINT = 9.38373 # 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 0.723567 1.135960 -0.287948 2 6 0 1.550870 0.006153 0.261517 3 1 0 1.195865 2.097323 -0.044920 4 1 0 0.674324 1.071804 -1.382427 5 6 0 1.794019 -1.145057 -0.366275 6 1 0 1.925337 0.143500 1.277802 7 1 0 1.427301 -1.334521 -1.372925 8 1 0 2.367912 -1.942452 0.098849 9 6 0 -0.723591 1.135944 0.287948 10 6 0 -1.550869 0.006120 -0.261517 11 1 0 -1.195910 2.097297 0.044922 12 1 0 -0.674346 1.071788 1.382427 13 6 0 -1.793996 -1.145095 0.366275 14 1 0 -1.925337 0.143459 -1.277803 15 1 0 -1.427276 -1.334551 1.372926 16 1 0 -2.367872 -1.942502 -0.098850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 H 1.098339 2.143111 0.000000 4 H 1.097463 2.146275 1.764262 0.000000 5 C 2.520920 1.333614 3.312715 2.683422 0.000000 6 H 2.209253 1.091753 2.469646 3.082791 2.092991 7 H 2.788493 2.117564 3.687101 2.521402 1.087991 8 H 3.511424 2.119217 4.208818 3.761404 1.086983 9 C 1.557538 2.539744 2.172409 2.179090 3.459672 10 C 2.539744 3.145529 3.458988 2.709909 3.538991 11 H 2.172410 3.458988 2.393461 2.566463 4.429629 12 H 2.179090 2.709909 2.566463 3.076253 3.750358 13 C 3.459673 3.538993 4.429630 3.750360 3.662032 14 H 2.996926 3.804258 3.883232 2.762428 4.040392 15 H 3.672608 3.449937 4.546308 4.218914 3.665715 16 H 4.366885 4.391316 5.387329 4.470857 4.246030 6 7 8 9 10 6 H 0.000000 7 H 3.075539 0.000000 8 H 2.436596 1.849445 0.000000 9 C 2.996927 3.672606 4.366884 0.000000 10 C 3.804259 3.449934 4.391315 1.504262 0.000000 11 H 3.883233 4.546306 5.387329 1.098339 2.143111 12 H 2.762429 4.218911 4.470856 1.097463 2.146275 13 C 4.040395 3.665713 4.246030 2.520920 1.333614 14 H 4.621559 3.665195 4.967714 2.209253 1.091753 15 H 3.665200 3.960846 4.049230 2.788493 2.117564 16 H 4.967717 4.049228 4.739909 3.511424 2.119217 11 12 13 14 15 11 H 0.000000 12 H 1.764262 0.000000 13 C 3.312715 2.683421 0.000000 14 H 2.469646 3.082791 2.092991 0.000000 15 H 3.687101 2.521401 1.087991 3.075539 0.000000 16 H 4.208817 3.761403 1.086983 2.436596 1.849445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9630886 2.6317750 1.9443848 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2027544378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608982581 A.U. after 10 cycles Convg = 0.3228D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.11D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.38D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.26D-02 4.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-08 2.55D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-11 8.55D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-14 2.12D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032888 -0.000261839 -0.000088193 2 6 0.000224152 -0.000258761 -0.000092007 3 1 -0.000010815 -0.000023959 -0.000024285 4 1 -0.000010078 -0.000033847 0.000003860 5 6 0.001166055 0.000496490 -0.000199550 6 1 -0.000052823 -0.000045164 -0.000045775 7 1 0.000184385 0.000069417 0.000027687 8 1 0.000113688 0.000057694 -0.000017213 9 6 0.000032894 -0.000261846 0.000088198 10 6 -0.000224141 -0.000258786 0.000092004 11 1 0.000010815 -0.000023960 0.000024286 12 1 0.000010079 -0.000033847 -0.000003860 13 6 -0.001166072 0.000496469 0.000199546 14 1 0.000052828 -0.000045166 0.000045779 15 1 -0.000184388 0.000069415 -0.000027692 16 1 -0.000113690 0.000057691 0.000017213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166072 RMS 0.000282453 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 9.70725 # 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 0.722755 1.130256 -0.289325 2 6 0 1.554283 0.004270 0.261482 3 1 0 1.194144 2.093071 -0.049774 4 1 0 0.672236 1.063076 -1.383603 5 6 0 1.821572 -1.137765 -0.373108 6 1 0 1.913731 0.137666 1.283780 7 1 0 1.471010 -1.323050 -1.386385 8 1 0 2.399692 -1.931592 0.092822 9 6 0 -0.722778 1.130240 0.289325 10 6 0 -1.554283 0.004236 -0.261482 11 1 0 -1.194188 2.093045 0.049775 12 1 0 -0.672258 1.063060 1.383603 13 6 0 -1.821549 -1.137803 0.373107 14 1 0 -1.913731 0.137625 -1.283781 15 1 0 -1.470985 -1.323081 1.386385 16 1 0 -2.399652 -1.931643 -0.092823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504218 0.000000 3 H 1.098456 2.142352 0.000000 4 H 1.097502 2.146016 1.764193 0.000000 5 C 2.521574 1.333563 3.307040 2.680629 0.000000 6 H 2.208692 1.091829 2.473819 3.084255 2.092963 7 H 2.789648 2.117587 3.678732 2.516276 1.088097 8 H 3.511847 2.119132 4.203759 3.759252 1.086957 9 C 1.557049 2.540392 2.171778 2.179281 3.472230 10 C 2.540392 3.152249 3.458598 2.708815 3.565532 11 H 2.171779 3.458598 2.390406 2.568842 4.439794 12 H 2.179281 2.708815 2.568842 3.076539 3.761496 13 C 3.472231 3.565534 4.439795 3.761497 3.718759 14 H 2.987527 3.799046 3.873685 2.748391 4.050733 15 H 3.693150 3.489916 4.564598 4.237921 3.737792 16 H 4.377586 4.416661 5.395882 4.480061 4.304362 6 7 8 9 10 6 H 0.000000 7 H 3.075626 0.000000 8 H 2.436466 1.849548 0.000000 9 C 2.987528 3.693148 4.377585 0.000000 10 C 3.799047 3.489913 4.416659 1.504218 0.000000 11 H 3.873685 4.564597 5.395881 1.098456 2.142352 12 H 2.748392 4.237919 4.480059 1.097502 2.146016 13 C 4.050736 3.737790 4.304362 2.521574 1.333563 14 H 4.608887 3.687896 4.978184 2.208692 1.091829 15 H 3.687901 4.042721 4.126225 2.789648 2.117587 16 H 4.978187 4.126222 4.802933 3.511847 2.119132 11 12 13 14 15 11 H 0.000000 12 H 1.764193 0.000000 13 C 3.307039 2.680629 0.000000 14 H 2.473820 3.084255 2.092963 0.000000 15 H 3.678731 2.516275 1.088097 3.075626 0.000000 16 H 4.203759 3.759251 1.086957 2.436466 1.849548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0012330 2.5869842 1.9278080 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8856217441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609175162 A.U. after 10 cycles Convg = 0.3345D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.04D+01 4.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-02 4.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-08 2.50D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 8.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-14 2.09D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017747 -0.000225560 -0.000044073 2 6 0.000187843 -0.000304083 -0.000086389 3 1 -0.000006354 -0.000018526 -0.000011608 4 1 -0.000004789 -0.000024436 0.000002667 5 6 0.000997815 0.000503230 -0.000215684 6 1 -0.000060134 -0.000059839 -0.000063209 7 1 0.000178401 0.000082068 0.000049753 8 1 0.000098726 0.000047172 -0.000018554 9 6 0.000017749 -0.000225564 0.000044075 10 6 -0.000187835 -0.000304098 0.000086389 11 1 0.000006354 -0.000018526 0.000011608 12 1 0.000004789 -0.000024437 -0.000002667 13 6 -0.000997823 0.000503205 0.000215681 14 1 0.000060136 -0.000059839 0.000063211 15 1 -0.000178402 0.000082064 -0.000049754 16 1 -0.000098727 0.000047169 0.000018554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997823 RMS 0.000254086 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 = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 10.03074 # 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 0.722269 1.124851 -0.289863 2 6 0 1.556818 0.001527 0.261647 3 1 0 1.192863 2.088612 -0.051991 4 1 0 0.671672 1.056096 -1.384082 5 6 0 1.848560 -1.129967 -0.380901 6 1 0 1.899746 0.128728 1.290473 7 1 0 1.515862 -1.308828 -1.401446 8 1 0 2.429815 -1.921259 0.085386 9 6 0 -0.722293 1.124835 0.289863 10 6 0 -1.556818 0.001494 -0.261647 11 1 0 -1.192908 2.088586 0.051992 12 1 0 -0.671694 1.056080 1.384083 13 6 0 -1.848537 -1.130007 0.380901 14 1 0 -1.899746 0.128687 -1.290474 15 1 0 -1.515837 -1.308860 1.401446 16 1 0 -2.429775 -1.921310 -0.085387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504158 0.000000 3 H 1.098580 2.141671 0.000000 4 H 1.097544 2.145699 1.764142 0.000000 5 C 2.522107 1.333515 3.301117 2.677744 0.000000 6 H 2.208205 1.091908 2.478515 3.085680 2.092947 7 H 2.790734 2.117684 3.669871 2.511140 1.088205 8 H 3.512166 2.119032 4.198570 3.757000 1.086933 9 C 1.556548 2.541056 2.171072 2.179439 3.484730 10 C 2.541056 3.157304 3.458434 2.708913 3.590407 11 H 2.171072 3.458434 2.388037 2.570020 4.449383 12 H 2.179439 2.708913 2.570020 3.076909 3.774341 13 C 3.484731 3.590409 4.449384 3.774343 3.774767 14 H 2.978008 3.791185 3.865149 2.735149 4.057257 15 H 3.713838 3.529514 4.581741 4.258800 3.811552 16 H 4.388199 4.439670 5.404082 4.491162 4.360929 6 7 8 9 10 6 H 0.000000 7 H 3.075770 0.000000 8 H 2.436320 1.849608 0.000000 9 C 2.978009 3.713836 4.388198 0.000000 10 C 3.791187 3.529510 4.439668 1.504158 0.000000 11 H 3.865150 4.581740 5.404081 1.098580 2.141671 12 H 2.735150 4.258798 4.491160 1.097544 2.145699 13 C 4.057260 3.811550 4.360929 2.522107 1.333515 14 H 4.593193 3.707444 4.984011 2.208205 1.091908 15 H 3.707449 4.128850 4.204190 2.790734 2.117684 16 H 4.984015 4.204188 4.862590 3.512166 2.119032 11 12 13 14 15 11 H 0.000000 12 H 1.764142 0.000000 13 C 3.301116 2.677743 0.000000 14 H 2.478515 3.085680 2.092947 0.000000 15 H 3.669870 2.511139 1.088205 3.075770 0.000000 16 H 4.198569 3.757000 1.086933 2.436320 1.849608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0401867 2.5444184 1.9120625 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5877166638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609348683 A.U. after 10 cycles Convg = 0.3603D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.97D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.09D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D-02 4.14D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.35D-08 2.43D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-11 8.32D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-14 2.05D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005743 -0.000193838 -0.000010066 2 6 0.000161395 -0.000342965 -0.000078576 3 1 -0.000003345 -0.000014768 -0.000002239 4 1 -0.000000168 -0.000015964 0.000002371 5 6 0.000859111 0.000509460 -0.000223287 6 1 -0.000067906 -0.000072983 -0.000085954 7 1 0.000171124 0.000093179 0.000079204 8 1 0.000086977 0.000037902 -0.000019331 9 6 0.000005742 -0.000193841 0.000010065 10 6 -0.000161388 -0.000342971 0.000078576 11 1 0.000003344 -0.000014768 0.000002239 12 1 0.000000168 -0.000015965 -0.000002371 13 6 -0.000859115 0.000509431 0.000223285 14 1 0.000067906 -0.000072982 0.000085953 15 1 -0.000171124 0.000093174 -0.000079201 16 1 -0.000086977 0.000037900 0.000019332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859115 RMS 0.000233315 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 10.35425 # 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 0.722100 1.119746 -0.289591 2 6 0 1.558549 -0.002020 0.262033 3 1 0 1.192011 2.083975 -0.051669 4 1 0 0.672577 1.050837 -1.383898 5 6 0 1.874944 -1.121721 -0.389348 6 1 0 1.883682 0.116920 1.297680 7 1 0 1.561462 -1.292119 -1.417502 8 1 0 2.458386 -1.911423 0.076862 9 6 0 -0.722124 1.119730 0.289592 10 6 0 -1.558548 -0.002054 -0.262033 11 1 0 -1.192056 2.083949 0.051671 12 1 0 -0.672600 1.050821 1.383898 13 6 0 -1.874921 -1.121761 0.389348 14 1 0 -1.883682 0.116879 -1.297681 15 1 0 -1.561437 -1.292153 1.417502 16 1 0 -2.458346 -1.911476 -0.076863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504092 0.000000 3 H 1.098709 2.141059 0.000000 4 H 1.097592 2.145353 1.764091 0.000000 5 C 2.522534 1.333467 3.294983 2.674850 0.000000 6 H 2.207796 1.091982 2.483638 3.087043 2.092935 7 H 2.791739 2.117830 3.660602 2.506131 1.088304 8 H 3.512401 2.118919 4.193261 3.754719 1.086915 9 C 1.556032 2.541761 2.170286 2.179565 3.497117 10 C 2.541761 3.160844 3.458517 2.710181 3.613687 11 H 2.170286 3.458517 2.386305 2.570026 4.458398 12 H 2.179565 2.710180 2.570026 3.077368 3.788710 13 C 3.497118 3.613689 4.458398 3.788711 3.829864 14 H 2.968516 3.780978 3.857707 2.722898 4.060354 15 H 3.734429 3.568454 4.597627 4.281152 3.886190 16 H 4.398726 4.460528 5.411965 4.504034 4.415740 6 7 8 9 10 6 H 0.000000 7 H 3.075944 0.000000 8 H 2.436157 1.849630 0.000000 9 C 2.968517 3.734428 4.398725 0.000000 10 C 3.780980 3.568451 4.460527 1.504092 0.000000 11 H 3.857707 4.597626 5.411964 1.098709 2.141059 12 H 2.722899 4.281150 4.504032 1.097592 2.145353 13 C 4.060357 3.886188 4.415741 2.522534 1.333467 14 H 4.574815 3.724064 4.985673 2.207796 1.091982 15 H 3.724069 4.217789 4.282498 2.791739 2.117829 16 H 4.985676 4.282496 4.919134 3.512401 2.118919 11 12 13 14 15 11 H 0.000000 12 H 1.764091 0.000000 13 C 3.294983 2.674850 0.000000 14 H 2.483639 3.087043 2.092935 0.000000 15 H 3.660601 2.506130 1.088304 3.075944 0.000000 16 H 4.193260 3.754719 1.086915 2.436157 1.849630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0799848 2.5040296 1.8970862 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3083176354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609505819 A.U. after 10 cycles Convg = 0.3862D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.88D+01 4.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.94D+00 6.76D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D-02 4.09D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.25D-08 2.36D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-11 8.17D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 1.98D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004327 -0.000162957 0.000015761 2 6 0.000138517 -0.000373972 -0.000072464 3 1 -0.000001711 -0.000012542 0.000004625 4 1 0.000003681 -0.000008259 0.000003406 5 6 0.000739075 0.000508955 -0.000218605 6 1 -0.000072641 -0.000082516 -0.000110280 7 1 0.000162330 0.000101164 0.000108104 8 1 0.000076132 0.000030146 -0.000019854 9 6 -0.000004330 -0.000162959 -0.000015763 10 6 -0.000138510 -0.000373973 0.000072464 11 1 0.000001710 -0.000012543 -0.000004625 12 1 -0.000003681 -0.000008259 -0.000003406 13 6 -0.000739077 0.000508925 0.000218606 14 1 0.000072640 -0.000082513 0.000110277 15 1 -0.000162331 0.000101159 -0.000108099 16 1 -0.000076131 0.000030144 0.000019855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739077 RMS 0.000216415 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 = 0.32354 NET REACTION COORDINATE UP TO THIS POINT = 10.67779 # 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 0.722232 1.114982 -0.288545 2 6 0 1.559466 -0.006353 0.262603 3 1 0 1.191600 2.079189 -0.048848 4 1 0 0.674892 1.047376 -1.383082 5 6 0 1.900689 -1.113088 -0.398246 6 1 0 1.865698 0.102392 1.305186 7 1 0 1.607592 -1.273142 -1.434148 8 1 0 2.485425 -1.902090 0.067499 9 6 0 -0.722255 1.114966 0.288546 10 6 0 -1.559465 -0.006387 -0.262604 11 1 0 -1.191645 2.079162 0.048850 12 1 0 -0.674914 1.047359 1.383082 13 6 0 -1.900666 -1.113129 0.398246 14 1 0 -1.865698 0.102351 -1.305187 15 1 0 -1.607566 -1.273177 1.434148 16 1 0 -2.485384 -1.902143 -0.067500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504034 0.000000 3 H 1.098843 2.140516 0.000000 4 H 1.097644 2.145016 1.764031 0.000000 5 C 2.522913 1.333423 3.288695 2.672094 0.000000 6 H 2.207450 1.092054 2.489085 3.088333 2.092916 7 H 2.792742 2.118027 3.651058 2.501468 1.088401 8 H 3.512597 2.118793 4.187851 3.752541 1.086903 9 C 1.555499 2.542495 2.169425 2.179662 3.509379 10 C 2.542495 3.162842 3.458855 2.712607 3.635361 11 H 2.169425 3.458855 2.385247 2.568846 4.466866 12 H 2.179662 2.712607 2.568846 3.077928 3.804523 13 C 3.509381 3.635363 4.466866 3.804524 3.883903 14 H 2.959115 3.768492 3.851409 2.711777 4.060235 15 H 3.754854 3.606584 4.612262 4.304807 3.961206 16 H 4.409162 4.479264 5.419554 4.518602 4.468741 6 7 8 9 10 6 H 0.000000 7 H 3.076144 0.000000 8 H 2.435955 1.849624 0.000000 9 C 2.959116 3.754853 4.409161 0.000000 10 C 3.768493 3.606582 4.479262 1.504033 0.000000 11 H 3.851409 4.612262 5.419554 1.098843 2.140516 12 H 2.711778 4.304805 4.518601 1.097644 2.145016 13 C 4.060238 3.961205 4.468741 2.522913 1.333423 14 H 4.553830 3.737962 4.983405 2.207450 1.092054 15 H 3.737965 4.308638 4.360715 2.792741 2.118027 16 H 4.983407 4.360714 4.972642 3.512597 2.118793 11 12 13 14 15 11 H 0.000000 12 H 1.764031 0.000000 13 C 3.288695 2.672093 0.000000 14 H 2.489085 3.088333 2.092916 0.000000 15 H 3.651057 2.501467 1.088401 3.076144 0.000000 16 H 4.187851 3.752540 1.086903 2.435955 1.849624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204566 2.4658300 1.8828417 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0464510084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609649266 A.U. after 10 cycles Convg = 0.7889D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.79D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.86D-02 4.05D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.31D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.14D-08 2.28D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-11 7.99D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.94D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012406 -0.000135476 0.000035717 2 6 0.000118421 -0.000400379 -0.000067807 3 1 -0.000001263 -0.000012119 0.000009731 4 1 0.000006771 -0.000002102 0.000006439 5 6 0.000645187 0.000507770 -0.000211274 6 1 -0.000076277 -0.000090056 -0.000135723 7 1 0.000154190 0.000108293 0.000137808 8 1 0.000066712 0.000024085 -0.000020788 9 6 -0.000012409 -0.000135477 -0.000035719 10 6 -0.000118414 -0.000400376 0.000067806 11 1 0.000001262 -0.000012119 -0.000009732 12 1 -0.000006771 -0.000002102 -0.000006439 13 6 -0.000645189 0.000507741 0.000211276 14 1 0.000076277 -0.000090052 0.000135719 15 1 -0.000154191 0.000108286 -0.000137802 16 1 -0.000066711 0.000024082 0.000020788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645189 RMS 0.000205149 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 = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 11.00135 # 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 0.722639 1.110580 -0.286771 2 6 0 1.559552 -0.011448 0.263330 3 1 0 1.191629 2.074267 -0.043638 4 1 0 0.678520 1.045699 -1.381664 5 6 0 1.925765 -1.104112 -0.407412 6 1 0 1.845897 0.085291 1.312798 7 1 0 1.654035 -1.252052 -1.451007 8 1 0 2.510929 -1.893273 0.057504 9 6 0 -0.722663 1.110564 0.286771 10 6 0 -1.559551 -0.011483 -0.263330 11 1 0 -1.191675 2.074241 0.043639 12 1 0 -0.678542 1.045683 1.381664 13 6 0 -1.925741 -1.104154 0.407411 14 1 0 -1.845898 0.085251 -1.312798 15 1 0 -1.654010 -1.252088 1.451006 16 1 0 -2.510889 -1.893327 -0.057505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503988 0.000000 3 H 1.098981 2.140048 0.000000 4 H 1.097700 2.144710 1.763958 0.000000 5 C 2.523276 1.333386 3.282282 2.669545 0.000000 6 H 2.207157 1.092124 2.494796 3.089543 2.092887 7 H 2.793738 2.118247 3.641278 2.497218 1.088491 8 H 3.512782 2.118666 4.182362 3.750531 1.086894 9 C 1.554944 2.543220 2.168504 2.179724 3.521484 10 C 2.543220 3.163254 3.459423 2.716112 3.655410 11 H 2.168504 3.459423 2.384901 2.566518 4.474796 12 H 2.179724 2.716112 2.566518 3.078571 3.821626 13 C 3.521485 3.655411 4.474796 3.821627 3.936755 14 H 2.949816 3.753747 3.846235 2.701831 4.057062 15 H 3.774987 3.643726 4.625609 4.329496 4.036137 16 H 4.419471 4.495875 5.426844 4.534710 4.519866 6 7 8 9 10 6 H 0.000000 7 H 3.076347 0.000000 8 H 2.435723 1.849604 0.000000 9 C 2.949816 3.774986 4.419470 0.000000 10 C 3.753748 3.643724 4.495874 1.503988 0.000000 11 H 3.846235 4.625608 5.426843 1.098981 2.140048 12 H 2.701831 4.329495 4.534709 1.097700 2.144710 13 C 4.057063 4.036136 4.519866 2.523276 1.333386 14 H 4.530243 3.749269 4.977372 2.207157 1.092124 15 H 3.749271 4.400550 4.438432 2.793738 2.118247 16 H 4.977373 4.438432 5.023135 3.512782 2.118666 11 12 13 14 15 11 H 0.000000 12 H 1.763958 0.000000 13 C 3.282282 2.669545 0.000000 14 H 2.494796 3.089543 2.092887 0.000000 15 H 3.641277 2.497217 1.088491 3.076347 0.000000 16 H 4.182362 3.750531 1.086894 2.435723 1.849604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1615234 2.4298344 1.8693224 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8022949922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609783093 A.U. after 10 cycles Convg = 0.9329D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D+01 4.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.75D-02 4.01D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.03D-08 2.22D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-11 7.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-14 1.88D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018898 -0.000114859 0.000052299 2 6 0.000107494 -0.000421887 -0.000064182 3 1 -0.000001852 -0.000013634 0.000013582 4 1 0.000009357 0.000001822 0.000011531 5 6 0.000575284 0.000509641 -0.000204982 6 1 -0.000080026 -0.000096488 -0.000161360 7 1 0.000146676 0.000115449 0.000168101 8 1 0.000059621 0.000019973 -0.000022698 9 6 -0.000018901 -0.000114860 -0.000052301 10 6 -0.000107485 -0.000421884 0.000064180 11 1 0.000001852 -0.000013634 -0.000013582 12 1 -0.000009358 0.000001821 -0.000011531 13 6 -0.000575289 0.000509613 0.000204984 14 1 0.000080026 -0.000096485 0.000161356 15 1 -0.000146676 0.000115442 -0.000168096 16 1 -0.000059620 0.000019970 0.000022699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575289 RMS 0.000199223 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 = 0.32357 NET REACTION COORDINATE UP TO THIS POINT = 11.32492 # 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 0.723284 1.106470 -0.284350 2 6 0 1.558952 -0.017214 0.264178 3 1 0 1.192013 2.069200 -0.036344 4 1 0 0.683294 1.045546 -1.379685 5 6 0 1.950208 -1.094809 -0.416659 6 1 0 1.824661 0.065945 1.320280 7 1 0 1.700448 -1.229021 -1.467648 8 1 0 2.535107 -1.884901 0.046991 9 6 0 -0.723308 1.106453 0.284351 10 6 0 -1.558951 -0.017248 -0.264178 11 1 0 -1.192059 2.069173 0.036345 12 1 0 -0.683317 1.045529 1.379686 13 6 0 -1.950185 -1.094852 0.416658 14 1 0 -1.824662 0.065905 -1.320280 15 1 0 -1.700422 -1.229058 1.467648 16 1 0 -2.535066 -1.884956 -0.046992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503957 0.000000 3 H 1.099119 2.139645 0.000000 4 H 1.097757 2.144416 1.763868 0.000000 5 C 2.523584 1.333353 3.275737 2.667135 0.000000 6 H 2.206935 1.092186 2.500740 3.090655 2.092861 7 H 2.794559 2.118423 3.631170 2.493189 1.088564 8 H 3.512946 2.118562 4.176812 3.748618 1.086887 9 C 1.554365 2.543963 2.167529 2.179738 3.533364 10 C 2.543963 3.162354 3.460199 2.720580 3.674042 11 H 2.167529 3.460199 2.385180 2.563182 4.482169 12 H 2.179738 2.720580 2.563182 3.079246 3.839708 13 C 3.533365 3.674043 4.482169 3.839709 3.988418 14 H 2.940741 3.737146 3.842136 2.693152 4.051349 15 H 3.794541 3.679732 4.637529 4.354680 4.110442 16 H 4.429652 4.510684 5.433837 4.552116 4.569318 6 7 8 9 10 6 H 0.000000 7 H 3.076509 0.000000 8 H 2.435528 1.849586 0.000000 9 C 2.940741 3.794540 4.429651 0.000000 10 C 3.737146 3.679731 4.510683 1.503957 0.000000 11 H 3.842136 4.637529 5.433836 1.099119 2.139644 12 H 2.693152 4.354679 4.552115 1.097757 2.144416 13 C 4.051351 4.110442 4.569318 2.523584 1.333353 14 H 4.504455 3.758317 4.968164 2.206935 1.092186 15 H 3.758319 4.492425 4.515319 2.794559 2.118423 16 H 4.968166 4.515318 5.071044 3.512945 2.118562 11 12 13 14 15 11 H 0.000000 12 H 1.763868 0.000000 13 C 3.275736 2.667135 0.000000 14 H 2.500740 3.090655 2.092861 0.000000 15 H 3.631169 2.493188 1.088564 3.076509 0.000000 16 H 4.176811 3.748617 1.086887 2.435528 1.849586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2035180 2.3958249 1.8564419 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5750031660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609910006 A.U. after 11 cycles Convg = 0.3337D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D+01 4.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.46D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.64D-02 3.97D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.07D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-08 2.17D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.82D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023811 -0.000099433 0.000064761 2 6 0.000105764 -0.000435793 -0.000062585 3 1 -0.000003211 -0.000016264 0.000016068 4 1 0.000011450 0.000004008 0.000017354 5 6 0.000513975 0.000509690 -0.000195158 6 1 -0.000081518 -0.000100001 -0.000184373 7 1 0.000139090 0.000120346 0.000193345 8 1 0.000053869 0.000017462 -0.000024850 9 6 -0.000023815 -0.000099435 -0.000064761 10 6 -0.000105752 -0.000435791 0.000062583 11 1 0.000003211 -0.000016264 -0.000016068 12 1 -0.000011451 0.000004008 -0.000017354 13 6 -0.000513982 0.000509663 0.000195159 14 1 0.000081519 -0.000099998 0.000184369 15 1 -0.000139091 0.000120340 -0.000193341 16 1 -0.000053868 0.000017460 0.000024850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513982 RMS 0.000194545 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 = 0.32360 NET REACTION COORDINATE UP TO THIS POINT = 11.64852 # 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 0.724119 1.102560 -0.281399 2 6 0 1.557852 -0.023544 0.265063 3 1 0 1.192642 2.063971 -0.027355 4 1 0 0.688992 1.046599 -1.377220 5 6 0 1.974072 -1.085192 -0.425888 6 1 0 1.802417 0.044700 1.327377 7 1 0 1.746605 -1.204207 -1.483803 8 1 0 2.558202 -1.876877 0.035991 9 6 0 -0.724143 1.102544 0.281399 10 6 0 -1.557851 -0.023578 -0.265063 11 1 0 -1.192688 2.063945 0.027356 12 1 0 -0.689014 1.046583 1.377220 13 6 0 -1.974049 -1.085236 0.425888 14 1 0 -1.802417 0.044660 -1.327377 15 1 0 -1.746579 -1.204246 1.483802 16 1 0 -2.558161 -1.876934 -0.035992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503942 0.000000 3 H 1.099256 2.139300 0.000000 4 H 1.097811 2.144112 1.763759 0.000000 5 C 2.523791 1.333323 3.269051 2.664769 0.000000 6 H 2.206797 1.092236 2.506907 3.091660 2.092859 7 H 2.795072 2.118519 3.620650 2.489183 1.088618 8 H 3.513067 2.118495 4.171217 3.746709 1.086879 9 C 1.553771 2.544767 2.166504 2.179701 3.544969 10 C 2.544767 3.160481 3.461153 2.725889 3.691527 11 H 2.166504 3.461153 2.385958 2.559012 4.488971 12 H 2.179701 2.725889 2.559012 3.079909 3.858458 13 C 3.544970 3.691527 4.488972 3.858458 4.038958 14 H 2.931997 3.719130 3.839018 2.685793 4.043652 15 H 3.813350 3.714653 4.647996 4.379926 4.183819 16 H 4.439703 4.524074 5.440527 4.570551 4.617360 6 7 8 9 10 6 H 0.000000 7 H 3.076624 0.000000 8 H 2.435435 1.849581 0.000000 9 C 2.931997 3.813349 4.439703 0.000000 10 C 3.719130 3.714652 4.524073 1.503942 0.000000 11 H 3.839018 4.647995 5.440527 1.099256 2.139300 12 H 2.685793 4.379926 4.570550 1.097811 2.144112 13 C 4.043653 4.183818 4.617359 2.523790 1.333323 14 H 4.476891 3.765594 4.956418 2.206797 1.092236 15 H 3.765595 4.583559 4.591266 2.795072 2.118519 16 H 4.956419 4.591266 5.116869 3.513067 2.118495 11 12 13 14 15 11 H 0.000000 12 H 1.763759 0.000000 13 C 3.269050 2.664769 0.000000 14 H 2.506907 3.091660 2.092859 0.000000 15 H 3.620649 2.489183 1.088618 3.076624 0.000000 16 H 4.171217 3.746709 1.086879 2.435435 1.849581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2468412 2.3635187 1.8440863 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3627542954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610030333 A.U. after 11 cycles Convg = 0.3687D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-02 3.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-05 9.86D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-08 2.10D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-14 1.75D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026850 -0.000085852 0.000071768 2 6 0.000107121 -0.000442330 -0.000062997 3 1 -0.000004955 -0.000019078 0.000017064 4 1 0.000012966 0.000005341 0.000022565 5 6 0.000454255 0.000504913 -0.000182222 6 1 -0.000079635 -0.000099909 -0.000204223 7 1 0.000131140 0.000121132 0.000212765 8 1 0.000048089 0.000015802 -0.000026486 9 6 -0.000026854 -0.000085856 -0.000071766 10 6 -0.000107109 -0.000442330 0.000062995 11 1 0.000004955 -0.000019078 -0.000017063 12 1 -0.000012966 0.000005340 -0.000022565 13 6 -0.000454264 0.000504887 0.000182221 14 1 0.000079637 -0.000099906 0.000204220 15 1 -0.000131142 0.000121126 -0.000212762 16 1 -0.000048088 0.000015800 0.000026486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504913 RMS 0.000189147 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 = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 11.97214 # 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 0.725087 1.098798 -0.278056 2 6 0 1.556358 -0.030360 0.265846 3 1 0 1.193444 2.058579 -0.017049 4 1 0 0.695357 1.048631 -1.374369 5 6 0 1.997398 -1.075279 -0.435089 6 1 0 1.779437 0.021820 1.333826 7 1 0 1.792458 -1.177790 -1.499360 8 1 0 2.580358 -1.869125 0.024537 9 6 0 -0.725111 1.098782 0.278057 10 6 0 -1.556357 -0.030395 -0.265846 11 1 0 -1.193490 2.058552 0.017051 12 1 0 -0.695380 1.048614 1.374370 13 6 0 -1.997375 -1.075324 0.435088 14 1 0 -1.779437 0.021781 -1.333826 15 1 0 -1.792433 -1.177831 1.499359 16 1 0 -2.580317 -1.869182 -0.024538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503941 0.000000 3 H 1.099391 2.139019 0.000000 4 H 1.097863 2.143794 1.763633 0.000000 5 C 2.523895 1.333297 3.262233 2.662434 0.000000 6 H 2.206740 1.092277 2.513292 3.092555 2.092891 7 H 2.795303 2.118559 3.609729 2.485197 1.088661 8 H 3.513141 2.118457 4.165587 3.744792 1.086871 9 C 1.553170 2.545626 2.165445 2.179623 3.556286 10 C 2.545626 3.157799 3.462242 2.731911 3.708046 11 H 2.165445 3.462242 2.387178 2.554160 4.495230 12 H 2.179623 2.731911 2.554160 3.080538 3.877643 13 C 3.556287 3.708046 4.495230 3.877644 4.088449 14 H 2.923569 3.699892 3.836726 2.679677 4.034322 15 H 3.831468 3.748685 4.657177 4.405059 4.256222 16 H 4.449592 4.536261 5.446892 4.589740 4.664151 6 7 8 9 10 6 H 0.000000 7 H 3.076715 0.000000 8 H 2.435444 1.849592 0.000000 9 C 2.923570 3.831468 4.449592 0.000000 10 C 3.699892 3.748684 4.536261 1.503941 0.000000 11 H 3.836726 4.657177 5.446892 1.099391 2.139019 12 H 2.679677 4.405058 4.589740 1.097863 2.143794 13 C 4.034323 4.256221 4.664151 2.523895 1.333297 14 H 4.447691 3.771579 4.942518 2.206740 1.092276 15 H 3.771580 4.673730 4.666292 2.795303 2.118559 16 H 4.942520 4.666292 5.160908 3.513141 2.118457 11 12 13 14 15 11 H 0.000000 12 H 1.763633 0.000000 13 C 3.262232 2.662434 0.000000 14 H 2.513292 3.092555 2.092891 0.000000 15 H 3.609729 2.485197 1.088661 3.076715 0.000000 16 H 4.165586 3.744792 1.086871 2.435444 1.849592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2917112 2.3327229 1.8321700 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1638185353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610143663 A.U. after 11 cycles Convg = 0.3790D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.39D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.12D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.41D-02 3.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D-05 9.73D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-08 2.06D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-14 1.67D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028308 -0.000073629 0.000074047 2 6 0.000109567 -0.000442539 -0.000066173 3 1 -0.000006714 -0.000021687 0.000016854 4 1 0.000013969 0.000006120 0.000026703 5 6 0.000398159 0.000496876 -0.000168909 6 1 -0.000075770 -0.000097657 -0.000221666 7 1 0.000121917 0.000117924 0.000229879 8 1 0.000042325 0.000014611 -0.000027829 9 6 -0.000028310 -0.000073634 -0.000074044 10 6 -0.000109554 -0.000442542 0.000066170 11 1 0.000006713 -0.000021687 -0.000016854 12 1 -0.000013970 0.000006119 -0.000026703 13 6 -0.000398170 0.000496852 0.000168908 14 1 0.000075773 -0.000097655 0.000221665 15 1 -0.000121920 0.000117921 -0.000229879 16 1 -0.000042324 0.000014609 0.000027828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496876 RMS 0.000183533 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 12.29577 # 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 0.726133 1.095138 -0.274466 2 6 0 1.554566 -0.037589 0.266379 3 1 0 1.194360 2.053015 -0.005793 4 1 0 0.702138 1.051440 -1.371248 5 6 0 2.020260 -1.065088 -0.444258 6 1 0 1.755958 -0.002445 1.339384 7 1 0 1.837972 -1.150023 -1.514221 8 1 0 2.601745 -1.861548 0.012685 9 6 0 -0.726157 1.095121 0.274467 10 6 0 -1.554565 -0.037624 -0.266379 11 1 0 -1.194406 2.052988 0.005795 12 1 0 -0.702161 1.051423 1.371248 13 6 0 -2.020237 -1.065134 0.444258 14 1 0 -1.755957 -0.002484 -1.339384 15 1 0 -1.837948 -1.150065 1.514221 16 1 0 -2.601704 -1.861607 -0.012686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503957 0.000000 3 H 1.099523 2.138796 0.000000 4 H 1.097914 2.143464 1.763491 0.000000 5 C 2.523920 1.333278 3.255293 2.660159 0.000000 6 H 2.206749 1.092306 2.519883 3.093337 2.092951 7 H 2.795340 2.118576 3.598478 2.481330 1.088698 8 H 3.513171 2.118437 4.159914 3.742897 1.086863 9 C 1.552570 2.546526 2.164369 2.179521 3.567335 10 C 2.546526 3.154445 3.463418 2.738522 3.723801 11 H 2.164369 3.463418 2.388794 2.548769 4.501003 12 H 2.179521 2.738521 2.548769 3.081126 3.897084 13 C 3.567336 3.723802 4.501003 3.897084 4.137037 14 H 2.915406 3.679574 3.835089 2.674696 4.023703 15 H 3.849006 3.782044 4.665303 4.429964 4.327658 16 H 4.459301 4.547472 5.452927 4.609436 4.709909 6 7 8 9 10 6 H 0.000000 7 H 3.076804 0.000000 8 H 2.435518 1.849611 0.000000 9 C 2.915406 3.849005 4.459300 0.000000 10 C 3.679575 3.782043 4.547471 1.503956 0.000000 11 H 3.835090 4.665302 5.452927 1.099523 2.138796 12 H 2.674697 4.429963 4.609435 1.097914 2.143464 13 C 4.023705 4.327658 4.709909 2.523920 1.333278 14 H 4.416938 3.776736 4.926843 2.206749 1.092306 15 H 3.776739 4.762756 4.740431 2.795340 2.118576 16 H 4.926844 4.740431 5.203511 3.513171 2.118437 11 12 13 14 15 11 H 0.000000 12 H 1.763491 0.000000 13 C 3.255292 2.660159 0.000000 14 H 2.519883 3.093337 2.092951 0.000000 15 H 3.598477 2.481330 1.088698 3.076804 0.000000 16 H 4.159913 3.742897 1.086863 2.435518 1.849611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3383472 2.3032325 1.8205893 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9761551741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610249440 A.U. after 11 cycles Convg = 0.3671D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D+01 4.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-02 3.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.70D-05 9.58D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-08 2.03D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.54D-15 1.59D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028460 -0.000062999 0.000072164 2 6 0.000114012 -0.000436074 -0.000072213 3 1 -0.000008238 -0.000023860 0.000015672 4 1 0.000014448 0.000006325 0.000029649 5 6 0.000343816 0.000485255 -0.000153235 6 1 -0.000070408 -0.000093985 -0.000236364 7 1 0.000110125 0.000111586 0.000244769 8 1 0.000037303 0.000013769 -0.000028872 9 6 -0.000028462 -0.000063005 -0.000072160 10 6 -0.000114000 -0.000436080 0.000072210 11 1 0.000008237 -0.000023860 -0.000015672 12 1 -0.000014448 0.000006324 -0.000029649 13 6 -0.000343827 0.000485236 0.000153234 14 1 0.000070411 -0.000093983 0.000236366 15 1 -0.000110128 0.000111583 -0.000244772 16 1 -0.000037303 0.000013767 0.000028872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485255 RMS 0.000177259 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 12.61940 # 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 0.727210 1.091522 -0.270750 2 6 0 1.552588 -0.045155 0.266548 3 1 0 1.195336 2.047267 0.006088 4 1 0 0.709127 1.054819 -1.367952 5 6 0 2.042755 -1.054627 -0.453388 6 1 0 1.732240 -0.027856 1.343858 7 1 0 1.883064 -1.121160 -1.528285 8 1 0 2.622605 -1.854026 0.000476 9 6 0 -0.727235 1.091505 0.270751 10 6 0 -1.552586 -0.045190 -0.266548 11 1 0 -1.195382 2.047240 -0.006086 12 1 0 -0.709151 1.054801 1.367953 13 6 0 -2.042732 -1.054674 0.453387 14 1 0 -1.732238 -0.027895 -1.343859 15 1 0 -1.883041 -1.121203 1.528284 16 1 0 -2.622563 -1.854085 -0.000477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503985 0.000000 3 H 1.099650 2.138621 0.000000 4 H 1.097964 2.143119 1.763331 0.000000 5 C 2.523880 1.333268 3.248228 2.657961 0.000000 6 H 2.206820 1.092324 2.526664 3.094004 2.093029 7 H 2.795238 2.118591 3.586949 2.477644 1.088730 8 H 3.513165 2.118429 4.154180 3.741038 1.086856 9 C 1.551978 2.547470 2.163286 2.179411 3.578142 10 C 2.547470 3.150603 3.464648 2.745626 3.739031 11 H 2.163286 3.464648 2.390748 2.542977 4.506350 12 H 2.179411 2.745626 2.542977 3.081670 3.916626 13 C 3.578143 3.739032 4.506350 3.916626 4.184906 14 H 2.907497 3.658386 3.833972 2.670789 4.012192 15 H 3.866017 3.814892 4.672546 4.454503 4.398105 16 H 4.468851 4.558006 5.458657 4.629457 4.754940 6 7 8 9 10 6 H 0.000000 7 H 3.076893 0.000000 8 H 2.435636 1.849627 0.000000 9 C 2.907498 3.866016 4.468850 0.000000 10 C 3.658387 3.814890 4.558005 1.503985 0.000000 11 H 3.833972 4.672545 5.458657 1.099650 2.138621 12 H 2.670790 4.454502 4.629456 1.097964 2.143119 13 C 4.012194 4.398104 4.754940 2.523880 1.333268 14 H 4.384795 3.781488 4.909851 2.206820 1.092324 15 H 3.781491 4.850378 4.813737 2.795238 2.118591 16 H 4.909853 4.813736 5.245168 3.513165 2.118429 11 12 13 14 15 11 H 0.000000 12 H 1.763331 0.000000 13 C 3.248228 2.657961 0.000000 14 H 2.526665 3.094004 2.093029 0.000000 15 H 3.586948 2.477644 1.088730 3.076893 0.000000 16 H 4.154180 3.741038 1.086856 2.435636 1.849627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3870543 2.2748114 1.8092266 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7974978023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610346544 A.U. after 11 cycles Convg = 0.3456D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D+01 4.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.77D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-02 3.72D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.57D-05 9.41D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-08 2.01D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.82D-15 1.50D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027291 -0.000053474 0.000065930 2 6 0.000120154 -0.000423358 -0.000080327 3 1 -0.000009430 -0.000025344 0.000013529 4 1 0.000014132 0.000005753 0.000031640 5 6 0.000286395 0.000468119 -0.000132621 6 1 -0.000062815 -0.000088315 -0.000247835 7 1 0.000096746 0.000103461 0.000255997 8 1 0.000032912 0.000013173 -0.000029105 9 6 -0.000027291 -0.000053479 -0.000065926 10 6 -0.000120143 -0.000423364 0.000080324 11 1 0.000009430 -0.000025343 -0.000013528 12 1 -0.000014132 0.000005752 -0.000031639 13 6 -0.000286405 0.000468104 0.000132619 14 1 0.000062817 -0.000088314 0.000247837 15 1 -0.000096749 0.000103458 -0.000256000 16 1 -0.000032912 0.000013171 0.000029105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468119 RMS 0.000169538 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 12.94305 # 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 0.728275 1.087892 -0.267026 2 6 0 1.550515 -0.052991 0.266265 3 1 0 1.196329 2.041325 0.018264 4 1 0 0.716120 1.058548 -1.364582 5 6 0 2.064969 -1.043902 -0.462456 6 1 0 1.708493 -0.054193 1.347112 7 1 0 1.927729 -1.091386 -1.541486 8 1 0 2.643154 -1.846438 -0.012035 9 6 0 -0.728300 1.087875 0.267028 10 6 0 -1.550513 -0.053026 -0.266265 11 1 0 -1.196376 2.041297 -0.018262 12 1 0 -0.716144 1.058530 1.364583 13 6 0 -2.064946 -1.043949 0.462455 14 1 0 -1.708490 -0.054231 -1.347113 15 1 0 -1.927706 -1.091431 1.541485 16 1 0 -2.643113 -1.846498 0.012033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504025 0.000000 3 H 1.099772 2.138483 0.000000 4 H 1.098015 2.142754 1.763154 0.000000 5 C 2.523785 1.333268 3.241026 2.655847 0.000000 6 H 2.206950 1.092332 2.533642 3.094556 2.093116 7 H 2.795029 2.118613 3.575142 2.474168 1.088759 8 H 3.513129 2.118435 4.148364 3.739223 1.086849 9 C 1.551395 2.548445 2.162209 2.179302 3.588729 10 C 2.548445 3.146421 3.465892 2.753094 3.753936 11 H 2.162209 3.465892 2.392984 2.536930 4.511334 12 H 2.179302 2.753094 2.536930 3.082162 3.936100 13 C 3.588729 3.753938 4.511334 3.936101 4.232217 14 H 2.899803 3.636496 3.833221 2.667830 4.000132 15 H 3.882576 3.847410 4.679098 4.478555 4.467605 16 H 4.478257 4.568131 5.464112 4.649604 4.799515 6 7 8 9 10 6 H 0.000000 7 H 3.076985 0.000000 8 H 2.435779 1.849637 0.000000 9 C 2.899803 3.882575 4.478256 0.000000 10 C 3.636496 3.847408 4.568129 1.504025 0.000000 11 H 3.833221 4.679097 5.464112 1.099772 2.138483 12 H 2.667831 4.478553 4.649603 1.098015 2.142754 13 C 4.000135 4.467604 4.799515 2.523785 1.333268 14 H 4.351392 3.786233 4.891957 2.206950 1.092332 15 H 3.786236 4.936505 4.886330 2.795030 2.118613 16 H 4.891959 4.886329 5.286322 3.513129 2.118435 11 12 13 14 15 11 H 0.000000 12 H 1.763154 0.000000 13 C 3.241026 2.655847 0.000000 14 H 2.533643 3.094556 2.093116 0.000000 15 H 3.575142 2.474168 1.088759 3.076985 0.000000 16 H 4.148363 3.739223 1.086849 2.435779 1.849637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4381603 2.2472622 1.7979893 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6261669400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757893. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610433801 A.U. after 11 cycles Convg = 0.3282D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.06D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.59D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-02 3.65D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.44D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-08 2.02D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-11 5.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.10D-15 1.40D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024974 -0.000045131 0.000056368 2 6 0.000127595 -0.000406104 -0.000089060 3 1 -0.000010156 -0.000025956 0.000010672 4 1 0.000012990 0.000004536 0.000032774 5 6 0.000226795 0.000445748 -0.000109050 6 1 -0.000053266 -0.000080735 -0.000256298 7 1 0.000083467 0.000094907 0.000265048 8 1 0.000028635 0.000012746 -0.000028264 9 6 -0.000024975 -0.000045134 -0.000056365 10 6 -0.000127585 -0.000406107 0.000089057 11 1 0.000010156 -0.000025955 -0.000010672 12 1 -0.000012990 0.000004536 -0.000032773 13 6 -0.000226804 0.000445733 0.000109048 14 1 0.000053268 -0.000080733 0.000256298 15 1 -0.000083469 0.000094904 -0.000265049 16 1 -0.000028635 0.000012744 0.000028263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445748 RMS 0.000161011 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 13.26669 # 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 0.729290 1.084198 -0.263405 2 6 0 1.548415 -0.061031 0.265482 3 1 0 1.197312 2.035188 0.030411 4 1 0 0.722923 1.062401 -1.361233 5 6 0 2.086987 -1.032921 -0.471399 6 1 0 1.684851 -0.081250 1.349071 7 1 0 1.972069 -1.060825 -1.553743 8 1 0 2.663559 -1.838690 -0.024712 9 6 0 -0.729314 1.084181 0.263407 10 6 0 -1.548413 -0.061066 -0.265482 11 1 0 -1.197359 2.035160 -0.030408 12 1 0 -0.722947 1.062382 1.361235 13 6 0 -2.086964 -1.032969 0.471398 14 1 0 -1.684848 -0.081288 -1.349071 15 1 0 -1.972047 -1.060872 1.553742 16 1 0 -2.663517 -1.838751 0.024709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504074 0.000000 3 H 1.099888 2.138379 0.000000 4 H 1.098063 2.142368 1.762962 0.000000 5 C 2.523647 1.333276 3.233671 2.653836 0.000000 6 H 2.207135 1.092331 2.540840 3.094994 2.093204 7 H 2.794745 2.118644 3.563017 2.470934 1.088785 8 H 3.513068 2.118450 4.142445 3.737471 1.086844 9 C 1.550824 2.549424 2.161155 2.179202 3.599113 10 C 2.549424 3.142016 3.467108 2.760763 3.768691 11 H 2.161155 3.467108 2.395443 2.530778 4.516029 12 H 2.179202 2.760763 2.530778 3.082592 3.955322 13 C 3.599113 3.768692 4.516030 3.955322 4.279104 14 H 2.892246 3.614025 3.832660 2.665620 3.987812 15 H 3.898790 3.879812 4.685185 4.502025 4.536269 16 H 4.487514 4.578060 5.469318 4.669636 4.843839 6 7 8 9 10 6 H 0.000000 7 H 3.077075 0.000000 8 H 2.435928 1.849640 0.000000 9 C 2.892246 3.898789 4.487513 0.000000 10 C 3.614026 3.879810 4.578059 1.504074 0.000000 11 H 3.832660 4.685184 5.469318 1.099888 2.138379 12 H 2.665621 4.502024 4.669635 1.098063 2.142368 13 C 3.987814 4.536268 4.843839 2.523647 1.333276 14 H 4.316808 3.791362 4.873503 2.207135 1.092331 15 H 3.791365 5.021206 4.958362 2.794745 2.118644 16 H 4.873505 4.958361 5.327305 3.513068 2.118450 11 12 13 14 15 11 H 0.000000 12 H 1.762962 0.000000 13 C 3.233670 2.653836 0.000000 14 H 2.540840 3.094994 2.093204 0.000000 15 H 3.563016 2.470934 1.088785 3.077075 0.000000 16 H 4.142445 3.737471 1.086844 2.435928 1.849640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4919884 2.2204257 1.7868031 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4609177750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610510723 A.U. after 11 cycles Convg = 0.3192D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.94D+01 4.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.42D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-02 3.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-08 2.01D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-15 1.32D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022147 -0.000038385 0.000045871 2 6 0.000136150 -0.000386693 -0.000096238 3 1 -0.000010334 -0.000025677 0.000007657 4 1 0.000011380 0.000003309 0.000033007 5 6 0.000170157 0.000420824 -0.000085302 6 1 -0.000042778 -0.000071820 -0.000262146 7 1 0.000069547 0.000086119 0.000273473 8 1 0.000024383 0.000012331 -0.000026563 9 6 -0.000022148 -0.000038387 -0.000045867 10 6 -0.000136138 -0.000386689 0.000096234 11 1 0.000010334 -0.000025676 -0.000007656 12 1 -0.000011380 0.000003308 -0.000033006 13 6 -0.000170167 0.000420808 0.000085301 14 1 0.000042778 -0.000071817 0.000262141 15 1 -0.000069548 0.000086115 -0.000273468 16 1 -0.000024383 0.000012330 0.000026563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420824 RMS 0.000152884 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 13.59033 # 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 0.730236 1.080380 -0.259943 2 6 0 1.546381 -0.069214 0.264226 3 1 0 1.198251 2.028852 0.042315 4 1 0 0.729434 1.066182 -1.357958 5 6 0 2.108914 -1.021686 -0.480101 6 1 0 1.661510 -0.108798 1.349742 7 1 0 2.016124 -1.029600 -1.564914 8 1 0 2.684014 -1.830683 -0.037381 9 6 0 -0.730261 1.080363 0.259945 10 6 0 -1.546379 -0.069249 -0.264226 11 1 0 -1.198297 2.028824 -0.042311 12 1 0 -0.729458 1.066163 1.357960 13 6 0 -2.108891 -1.021735 0.480099 14 1 0 -1.661506 -0.108834 -1.349742 15 1 0 -2.016102 -1.029648 1.564913 16 1 0 -2.683972 -1.830744 0.037378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504131 0.000000 3 H 1.099998 2.138298 0.000000 4 H 1.098107 2.141963 1.762750 0.000000 5 C 2.523470 1.333292 3.226144 2.651941 0.000000 6 H 2.207374 1.092322 2.548239 3.095316 2.093289 7 H 2.794365 2.118668 3.550526 2.467935 1.088803 8 H 3.512986 2.118478 4.136406 3.735791 1.086838 9 C 1.550269 2.550420 2.160127 2.179110 3.609319 10 C 2.550420 3.137583 3.468283 2.768534 3.783504 11 H 2.160127 3.468283 2.398041 2.524630 4.520499 12 H 2.179110 2.768534 2.524630 3.082950 3.974159 13 C 3.609320 3.783505 4.520500 3.974159 4.325721 14 H 2.884844 3.591240 3.832197 2.664081 3.975631 15 H 3.914676 3.912225 4.690926 4.524782 4.604118 16 H 4.496650 4.588065 5.474319 4.689402 4.888161 6 7 8 9 10 6 H 0.000000 7 H 3.077150 0.000000 8 H 2.436086 1.849640 0.000000 9 C 2.884844 3.914676 4.496650 0.000000 10 C 3.591240 3.912224 4.588064 1.504131 0.000000 11 H 3.832197 4.690926 5.474318 1.099998 2.138298 12 H 2.664081 4.524781 4.689402 1.098107 2.141963 13 C 3.975632 4.604117 4.888161 2.523470 1.333292 14 H 4.281314 3.797246 4.854956 2.207374 1.092322 15 H 3.797248 5.104377 5.029920 2.794365 2.118668 16 H 4.854958 5.029919 5.368507 3.512986 2.118478 11 12 13 14 15 11 H 0.000000 12 H 1.762750 0.000000 13 C 3.226144 2.651941 0.000000 14 H 2.548239 3.095316 2.093289 0.000000 15 H 3.550525 2.467935 1.088803 3.077150 0.000000 16 H 4.136406 3.735791 1.086838 2.436086 1.849640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5489055 2.1941136 1.7755787 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2999634636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610577076 A.U. after 11 cycles Convg = 0.3131D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.83D+01 4.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.81D-02 3.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-05 8.83D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-08 1.98D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.93D-15 1.24D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019256 -0.000032609 0.000035498 2 6 0.000146030 -0.000365809 -0.000101378 3 1 -0.000010138 -0.000024663 0.000004758 4 1 0.000009514 0.000002419 0.000032492 5 6 0.000116017 0.000394424 -0.000060159 6 1 -0.000031694 -0.000061540 -0.000264396 7 1 0.000053654 0.000076023 0.000279132 8 1 0.000020274 0.000011763 -0.000024145 9 6 -0.000019256 -0.000032611 -0.000035494 10 6 -0.000146017 -0.000365801 0.000101373 11 1 0.000010137 -0.000024661 -0.000004757 12 1 -0.000009514 0.000002419 -0.000032490 13 6 -0.000116029 0.000394405 0.000060159 14 1 0.000031694 -0.000061538 0.000264385 15 1 -0.000053655 0.000076019 -0.000279121 16 1 -0.000020274 0.000011761 0.000024144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394424 RMS 0.000145062 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 = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 13.91398 # 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 0.731104 1.076351 -0.256683 2 6 0 1.544577 -0.077465 0.262537 3 1 0 1.199092 2.022300 0.053789 4 1 0 0.735575 1.069689 -1.354798 5 6 0 2.130890 -1.010190 -0.488459 6 1 0 1.638860 -0.136514 1.349159 7 1 0 2.059775 -0.997910 -1.574874 8 1 0 2.704837 -1.822266 -0.049914 9 6 0 -0.731128 1.076333 0.256685 10 6 0 -1.544576 -0.077500 -0.262537 11 1 0 -1.199138 2.022273 -0.053785 12 1 0 -0.735599 1.069669 1.354801 13 6 0 -2.130867 -1.010240 0.488457 14 1 0 -1.638856 -0.136549 -1.349159 15 1 0 -2.059753 -0.997960 1.574872 16 1 0 -2.704795 -1.822328 0.049910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504200 0.000000 3 H 1.100103 2.138212 0.000000 4 H 1.098145 2.141546 1.762508 0.000000 5 C 2.523247 1.333317 3.218428 2.650160 0.000000 6 H 2.207666 1.092301 2.555750 3.095518 2.093381 7 H 2.793842 2.118662 3.537653 2.465138 1.088810 8 H 3.512884 2.118528 4.130219 3.734182 1.086832 9 C 1.549732 2.551494 2.159113 2.179023 3.619388 10 C 2.551494 3.133460 3.469428 2.776358 3.798684 11 H 2.159113 3.469428 2.400641 2.518565 4.524805 12 H 2.179023 2.776358 2.518564 3.083226 3.992516 13 C 3.619388 3.798684 4.524805 3.992516 4.372292 14 H 2.877732 3.568656 3.831820 2.663262 3.964220 15 H 3.930171 3.944709 4.696353 4.546647 4.671078 16 H 4.505745 4.598579 5.479189 4.708834 4.932876 6 7 8 9 10 6 H 0.000000 7 H 3.077197 0.000000 8 H 2.436282 1.849641 0.000000 9 C 2.877732 3.930170 4.505745 0.000000 10 C 3.568656 3.944709 4.598579 1.504200 0.000000 11 H 3.831820 4.696353 5.479189 1.100103 2.138212 12 H 2.663262 4.546647 4.708834 1.098145 2.141546 13 C 3.964221 4.671078 4.932876 2.523247 1.333317 14 H 4.245508 3.804309 4.837081 2.207666 1.092301 15 H 3.804310 5.185693 5.101051 2.793842 2.118662 16 H 4.837081 5.101051 5.410553 3.512884 2.118528 11 12 13 14 15 11 H 0.000000 12 H 1.762508 0.000000 13 C 3.218428 2.650160 0.000000 14 H 2.555750 3.095518 2.093381 0.000000 15 H 3.537653 2.465138 1.088810 3.077197 0.000000 16 H 4.130219 3.734182 1.086832 2.436282 1.849641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6093914 2.1680533 1.7641850 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1402942309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631916 A.U. after 11 cycles Convg = 0.3034D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-02 3.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-08 1.94D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.47D-15 1.17D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016129 -0.000026392 0.000024122 2 6 0.000157496 -0.000341216 -0.000106338 3 1 -0.000009655 -0.000022780 0.000001831 4 1 0.000007200 0.000001649 0.000030897 5 6 0.000057413 0.000364147 -0.000030513 6 1 -0.000019861 -0.000049730 -0.000260513 7 1 0.000036241 0.000063464 0.000278114 8 1 0.000015972 0.000010862 -0.000020596 9 6 -0.000016129 -0.000026393 -0.000024119 10 6 -0.000157482 -0.000341209 0.000106333 11 1 0.000009654 -0.000022778 -0.000001831 12 1 -0.000007200 0.000001648 -0.000030895 13 6 -0.000057427 0.000364131 0.000030514 14 1 0.000019861 -0.000049728 0.000260501 15 1 -0.000036242 0.000063462 -0.000278102 16 1 -0.000015973 0.000010861 0.000020595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364147 RMS 0.000136433 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 = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 14.23761 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974605 1.216564 -0.258572 2 6 0 1.431070 0.003753 0.260393 3 1 0 1.319060 2.146692 0.191799 4 1 0 0.808255 1.297704 -1.330676 5 6 0 0.926719 -1.220358 -0.249898 6 1 0 1.822693 0.001406 1.278176 7 1 0 0.820037 -1.301166 -1.331567 8 1 0 1.304200 -2.143663 0.191079 9 6 0 -0.974631 1.216544 0.258572 10 6 0 -1.431069 0.003723 -0.260393 11 1 0 -1.319102 2.146665 -0.191800 12 1 0 -0.808285 1.297690 1.330677 13 6 0 -0.926693 -1.220379 0.249897 14 1 0 -1.822696 0.001369 -1.278174 15 1 0 -0.820013 -1.301185 1.331568 16 1 0 -1.304155 -2.143690 -0.191079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395921 0.000000 3 H 1.089321 2.146960 0.000000 4 H 1.087963 2.143294 1.816488 0.000000 5 C 2.437408 1.418878 3.418487 2.742764 0.000000 6 H 2.134821 1.090531 2.456851 3.084734 2.151857 7 H 2.741200 2.147211 3.802288 2.598897 1.089918 8 H 3.406163 2.152277 4.290381 3.795354 1.090617 9 C 2.016670 2.694116 2.476016 2.389765 3.132437 10 C 2.694115 2.909134 3.515680 2.799011 2.656624 11 H 2.476013 3.515679 2.665905 2.558011 4.047707 12 H 2.389768 2.799016 2.558016 3.113840 3.442241 13 C 3.132438 2.656625 4.047709 3.442237 1.919617 14 H 3.215771 3.599193 4.078464 2.933453 3.179505 15 H 3.476817 2.813832 4.214565 4.061160 2.357676 16 H 4.060617 3.506679 5.043335 4.195730 2.415119 6 7 8 9 10 6 H 0.000000 7 H 3.084279 0.000000 8 H 2.460068 1.806286 0.000000 9 C 3.215770 3.476815 4.060618 0.000000 10 C 3.599190 2.813828 3.506678 1.395920 0.000000 11 H 4.078462 4.214561 5.043335 1.089321 2.146961 12 H 2.933455 4.061162 4.195735 1.087963 2.143295 13 C 3.179503 2.357673 2.415118 2.437409 1.418879 14 H 4.452392 2.946776 4.066614 2.134820 1.090530 15 H 2.946776 3.127627 2.553970 2.741201 2.147210 16 H 4.066611 2.553968 2.636202 3.406162 2.152277 11 12 13 14 15 11 H 0.000000 12 H 1.816488 0.000000 13 C 3.418489 2.742768 0.000000 14 H 2.456850 3.084734 2.151857 0.000000 15 H 3.802290 2.598901 1.089918 3.084278 0.000000 16 H 4.290381 3.795356 1.090615 2.460069 1.806284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5156364 4.0698056 2.4592208 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6434124516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557610722 A.U. after 14 cycles Convg = 0.6682D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+02 8.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D+01 8.52D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 7.11D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-04 2.56D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 6.95D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 1.91D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006451878 -0.000204841 -0.001464291 2 6 0.000130481 0.000937501 0.000272196 3 1 0.000210101 -0.000004274 -0.000024451 4 1 -0.000136764 -0.000040919 0.000234681 5 6 -0.006437393 -0.000754209 0.000922839 6 1 0.000038454 0.000030567 -0.000001920 7 1 0.000095324 -0.000037109 0.000218072 8 1 -0.000149026 0.000073111 -0.000031900 9 6 -0.006451373 -0.000204236 0.001464995 10 6 -0.000130979 0.000937046 -0.000272041 11 1 -0.000210356 -0.000004492 0.000024464 12 1 0.000136869 -0.000041162 -0.000235261 13 6 0.006437368 -0.000752619 -0.000921844 14 1 -0.000038303 0.000030483 0.000001543 15 1 -0.000095004 -0.000037119 -0.000218397 16 1 0.000148722 0.000072273 0.000031316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451878 RMS 0.001913196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32370 NET REACTION COORDINATE UP TO THIS POINT = 0.32370 # 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 0.998945 1.215079 -0.263003 2 6 0 1.431074 0.007348 0.260801 3 1 0 1.328480 2.148107 0.191383 4 1 0 0.801289 1.296037 -1.329017 5 6 0 0.903195 -1.222536 -0.245561 6 1 0 1.824611 0.002665 1.277835 7 1 0 0.824033 -1.302882 -1.330684 8 1 0 1.297669 -2.142146 0.190297 9 6 0 -0.998971 1.215058 0.263003 10 6 0 -1.431074 0.007318 -0.260801 11 1 0 -1.328525 2.148079 -0.191383 12 1 0 -0.801316 1.296021 1.329017 13 6 0 -0.903169 -1.222556 0.245560 14 1 0 -1.824611 0.002626 -1.277835 15 1 0 -0.824006 -1.302900 1.330684 16 1 0 -1.297624 -2.142173 -0.190298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385540 0.000000 3 H 1.088853 2.144340 0.000000 4 H 1.087202 2.141232 1.820871 0.000000 5 C 2.439558 1.430970 3.425351 2.743625 0.000000 6 H 2.127405 1.090528 2.455493 3.084750 2.161217 7 H 2.740559 2.148959 3.805323 2.599019 1.090970 8 H 3.400835 2.154784 4.290364 3.791545 1.091450 9 C 2.065999 2.713612 2.508533 2.404583 3.133487 10 C 2.713611 2.909289 3.521731 2.790220 2.638482 11 H 2.508533 3.521731 2.684434 2.560526 4.042841 12 H 2.404583 2.790221 2.560526 3.103787 3.424586 13 C 3.133487 2.638482 4.042841 3.424585 1.871938 14 H 3.236108 3.600960 4.087013 2.927607 3.163470 15 H 3.493309 2.819004 4.223820 4.058333 2.339706 16 H 4.068250 3.502817 5.044661 4.186097 2.385872 6 7 8 9 10 6 H 0.000000 7 H 3.083825 0.000000 8 H 2.461833 1.800577 0.000000 9 C 3.236109 3.493308 4.068250 0.000000 10 C 3.600960 2.819004 3.502817 1.385540 0.000000 11 H 4.087013 4.223819 5.044661 1.088853 2.144340 12 H 2.927608 4.058333 4.186098 1.087203 2.141232 13 C 3.163470 2.339706 2.385872 2.439558 1.430970 14 H 4.455140 2.953381 4.062523 2.127405 1.090528 15 H 2.953382 3.130321 2.550749 2.740560 2.148960 16 H 4.062523 2.550749 2.623050 3.400835 2.154784 11 12 13 14 15 11 H 0.000000 12 H 1.820871 0.000000 13 C 3.425351 2.743626 0.000000 14 H 2.455493 3.084750 2.161217 0.000000 15 H 3.805323 2.599021 1.090970 3.083825 0.000000 16 H 4.290364 3.791546 1.091450 2.461832 1.800577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5142542 4.0654337 2.4570441 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6230527760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559426888 A.U. after 12 cycles Convg = 0.4918D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 8.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.98D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-04 2.42D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-07 6.37D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-14 1.95D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 66.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012511120 -0.000611109 -0.002599752 2 6 -0.000155332 0.001610697 0.000283466 3 1 0.000458158 0.000016751 -0.000056578 4 1 -0.000285924 -0.000093080 0.000337517 5 6 -0.011826126 -0.001052274 0.002064179 6 1 0.000101938 0.000045323 -0.000022321 7 1 0.000097957 -0.000044470 0.000248461 8 1 -0.000320064 0.000128148 -0.000056119 9 6 -0.012511064 -0.000611409 0.002599791 10 6 0.000155242 0.001610717 -0.000283480 11 1 -0.000458169 0.000016769 0.000056578 12 1 0.000285937 -0.000093089 -0.000337555 13 6 0.011826173 -0.001051971 -0.002064211 14 1 -0.000101940 0.000045323 0.000022309 15 1 -0.000097961 -0.000044468 -0.000248406 16 1 0.000320055 0.000128140 0.000056121 ------------------------------------------------------------------- Cartesian Forces: Max 0.012511120 RMS 0.003606767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 0.64729 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023748 1.213728 -0.267663 2 6 0 1.430691 0.010579 0.261335 3 1 0 1.340063 2.149207 0.190147 4 1 0 0.793838 1.294203 -1.326515 5 6 0 0.880217 -1.224471 -0.241267 6 1 0 1.827422 0.003543 1.277119 7 1 0 0.826047 -1.304033 -1.329003 8 1 0 1.290699 -2.140490 0.189378 9 6 0 -1.023773 1.213707 0.267663 10 6 0 -1.430691 0.010549 -0.261335 11 1 0 -1.340108 2.149179 -0.190147 12 1 0 -0.793866 1.294187 1.326515 13 6 0 -0.880191 -1.224489 0.241267 14 1 0 -1.827422 0.003505 -1.277118 15 1 0 -0.826019 -1.304051 1.329002 16 1 0 -1.290655 -2.140517 -0.189379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375868 0.000000 3 H 1.088469 2.141731 0.000000 4 H 1.086509 2.138818 1.824735 0.000000 5 C 2.442563 1.442560 3.432095 2.743892 0.000000 6 H 2.120564 1.090532 2.454160 3.084317 2.170417 7 H 2.739461 2.150110 3.807479 2.598437 1.091985 8 H 3.395722 2.156820 4.289981 3.787073 1.092265 9 C 2.116345 2.733487 2.543401 2.419007 3.135108 10 C 2.733487 2.908726 3.529132 2.780451 2.620299 11 H 2.543402 3.529132 2.707017 2.564380 4.039055 12 H 2.419008 2.780451 2.564380 3.091824 3.406484 13 C 3.135108 2.620299 4.039055 3.406483 1.825342 14 H 3.257731 3.603080 4.097544 2.922216 3.148367 15 H 3.508589 2.821507 4.232481 4.052979 2.320199 16 H 4.075972 3.498010 5.046429 4.175583 2.356802 6 7 8 9 10 6 H 0.000000 7 H 3.082916 0.000000 8 H 2.463357 1.794726 0.000000 9 C 3.257731 3.508588 4.075972 0.000000 10 C 3.603080 2.821507 3.498010 1.375868 0.000000 11 H 4.097544 4.232480 5.046429 1.088469 2.141731 12 H 2.922217 4.052979 4.175584 1.086509 2.138818 13 C 3.148367 2.320198 2.356802 2.442563 1.442560 14 H 4.458924 2.958588 4.058325 2.120564 1.090532 15 H 2.958588 3.129587 2.545363 2.739462 2.150110 16 H 4.058325 2.545363 2.608993 3.395723 2.156820 11 12 13 14 15 11 H 0.000000 12 H 1.824735 0.000000 13 C 3.432096 2.743893 0.000000 14 H 2.454159 3.084317 2.170417 0.000000 15 H 3.807479 2.598439 1.091985 3.082916 0.000000 16 H 4.289981 3.787074 1.092265 2.463356 1.794726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5136122 4.0585216 2.4540416 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6197449448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562240957 A.U. after 12 cycles Convg = 0.6553D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D+01 7.87D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D-02 6.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-04 2.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.94D-08 5.58D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.89D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.87D-14 1.99D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017477782 -0.000679963 -0.003659295 2 6 -0.000349452 0.001915591 0.000511134 3 1 0.000783980 0.000034501 -0.000118027 4 1 -0.000373540 -0.000116470 0.000417825 5 6 -0.015755299 -0.001292618 0.002894489 6 1 0.000196365 0.000035235 -0.000050910 7 1 0.000034323 -0.000044555 0.000268572 8 1 -0.000452384 0.000148294 -0.000072138 9 6 -0.017477779 -0.000680368 0.003659303 10 6 0.000349397 0.001915611 -0.000511155 11 1 -0.000783981 0.000034487 0.000118036 12 1 0.000373552 -0.000116472 -0.000417830 13 6 0.015755341 -0.001292260 -0.002894486 14 1 -0.000196367 0.000035233 0.000050912 15 1 -0.000034323 -0.000044551 -0.000268573 16 1 0.000452383 0.000148305 0.000072143 ------------------------------------------------------------------- Cartesian Forces: Max 0.017477782 RMS 0.004928507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 0.97089 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049120 1.212694 -0.272605 2 6 0 1.430112 0.013320 0.262085 3 1 0 1.354737 2.150046 0.187949 4 1 0 0.786841 1.292558 -1.323354 5 6 0 0.858000 -1.226212 -0.237033 6 1 0 1.831261 0.003862 1.276113 7 1 0 0.826208 -1.304741 -1.326714 8 1 0 1.283262 -2.138878 0.188404 9 6 0 -1.049145 1.212672 0.272605 10 6 0 -1.430112 0.013290 -0.262085 11 1 0 -1.354782 2.150017 -0.187949 12 1 0 -0.786868 1.292542 1.323354 13 6 0 -0.857975 -1.226231 0.237033 14 1 0 -1.831261 0.003823 -1.276113 15 1 0 -0.826181 -1.304759 1.326714 16 1 0 -1.283218 -2.138905 -0.188405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367314 0.000000 3 H 1.088182 2.139340 0.000000 4 H 1.085929 2.136320 1.828067 0.000000 5 C 2.446642 1.453572 3.438964 2.743968 0.000000 6 H 2.114603 1.090533 2.453014 3.083631 2.179433 7 H 2.738304 2.150875 3.809081 2.597599 1.092969 8 H 3.391222 2.158460 4.289519 3.782407 1.093071 9 C 2.167941 2.754137 2.581566 2.433991 3.137689 10 C 2.754137 2.907858 3.538876 2.770866 2.602394 11 H 2.581566 3.538876 2.735470 2.571172 4.037046 12 H 2.433991 2.770866 2.571172 3.079224 3.388882 13 C 3.137689 2.602394 4.037046 3.388882 1.780255 14 H 3.281004 3.605925 4.111001 2.918480 3.134454 15 H 3.523087 2.821635 4.241327 4.046078 2.299552 16 H 4.084128 3.492445 5.049311 4.165116 2.328130 6 7 8 9 10 6 H 0.000000 7 H 3.081766 0.000000 8 H 2.464700 1.788929 0.000000 9 C 3.281004 3.523086 4.084128 0.000000 10 C 3.605925 2.821634 3.492445 1.367314 0.000000 11 H 4.111001 4.241327 5.049311 1.088182 2.139339 12 H 2.918480 4.046078 4.165116 1.085929 2.136320 13 C 3.134454 2.299552 2.328130 2.446642 1.453572 14 H 4.464070 2.962607 4.054163 2.114603 1.090533 15 H 2.962607 3.125870 2.537962 2.738305 2.150876 16 H 4.054163 2.537962 2.593994 3.391222 2.158460 11 12 13 14 15 11 H 0.000000 12 H 1.828067 0.000000 13 C 3.438964 2.743969 0.000000 14 H 2.453014 3.083631 2.179433 0.000000 15 H 3.809081 2.597600 1.092969 3.081766 0.000000 16 H 4.289519 3.782407 1.093071 2.464700 1.788929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5128122 4.0477440 2.4495668 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6044856380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 8169935 trying DSYEV. SCF Done: E(RB3LYP) = -234.565778540 A.U. after 12 cycles Convg = 0.5705D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.38D+01 7.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D+01 8.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.46D-02 6.09D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-04 2.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.99D-08 4.81D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-14 2.27D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 65.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021108956 -0.000584393 -0.004504110 2 6 -0.000568763 0.001853717 0.000772198 3 1 0.001169329 0.000035009 -0.000204372 4 1 -0.000381381 -0.000111856 0.000484992 5 6 -0.017734162 -0.001318913 0.003366198 6 1 0.000301319 -0.000004956 -0.000083832 7 1 -0.000085634 -0.000022246 0.000293642 8 1 -0.000562427 0.000153685 -0.000080485 9 6 -0.021108969 -0.000584873 0.004504135 10 6 0.000568715 0.001853727 -0.000772223 11 1 -0.001169331 0.000034984 0.000204380 12 1 0.000381390 -0.000111857 -0.000484994 13 6 0.017734219 -0.001318522 -0.003366205 14 1 -0.000301321 -0.000004961 0.000083831 15 1 0.000085634 -0.000022240 -0.000293643 16 1 0.000562426 0.000153696 0.000080487 ------------------------------------------------------------------- Cartesian Forces: Max 0.021108969 RMS 0.005775260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 1.29449 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075269 1.211969 -0.277873 2 6 0 1.429354 0.015505 0.263056 3 1 0 1.373439 2.150519 0.184630 4 1 0 0.780951 1.291317 -1.319661 5 6 0 0.836967 -1.227683 -0.232950 6 1 0 1.836150 0.003424 1.274800 7 1 0 0.824542 -1.304906 -1.324011 8 1 0 1.275328 -2.137389 0.187418 9 6 0 -1.075294 1.211947 0.277874 10 6 0 -1.429354 0.015475 -0.263056 11 1 0 -1.373484 2.150490 -0.184630 12 1 0 -0.780979 1.291301 1.319661 13 6 0 -0.836941 -1.227700 0.232950 14 1 0 -1.836150 0.003386 -1.274800 15 1 0 -0.824515 -1.304924 1.324010 16 1 0 -1.275283 -2.137416 -0.187418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359966 0.000000 3 H 1.087975 2.137186 0.000000 4 H 1.085468 2.133803 1.830891 0.000000 5 C 2.451674 1.463714 3.445928 2.743982 0.000000 6 H 2.109577 1.090530 2.452058 3.082749 2.187990 7 H 2.737139 2.151293 3.810151 2.596593 1.093861 8 H 3.387436 2.159721 4.289031 3.777793 1.093816 9 C 2.221211 2.775781 2.624101 2.450320 3.141572 10 C 2.775780 2.906718 3.551688 2.762180 2.585065 11 H 2.624101 3.551688 2.771631 2.582260 4.037385 12 H 2.450319 2.762181 2.582260 3.066863 3.372481 13 C 3.141572 2.585065 4.037385 3.372481 1.737536 14 H 3.306191 3.609524 4.128145 2.917190 3.121944 15 H 3.536943 2.819412 4.250797 4.038191 2.278292 16 H 4.092879 3.486123 5.053764 4.155272 2.300280 6 7 8 9 10 6 H 0.000000 7 H 3.080405 0.000000 8 H 2.465766 1.783438 0.000000 9 C 3.306191 3.536942 4.092879 0.000000 10 C 3.609524 2.819411 3.486123 1.359966 0.000000 11 H 4.128145 4.250796 5.053764 1.087975 2.137186 12 H 2.917191 4.038191 4.155272 1.085468 2.133804 13 C 3.121945 2.278292 2.300280 2.451675 1.463714 14 H 4.470598 2.965355 4.049974 2.109577 1.090530 15 H 2.965356 3.119520 2.528671 2.737139 2.151293 16 H 4.049974 2.528671 2.578007 3.387436 2.159721 11 12 13 14 15 11 H 0.000000 12 H 1.830891 0.000000 13 C 3.445928 2.743983 0.000000 14 H 2.452058 3.082749 2.187990 0.000000 15 H 3.810151 2.596594 1.093861 3.080405 0.000000 16 H 4.289031 3.777793 1.093816 2.465766 1.783438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5119252 4.0318809 2.4432625 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5637770291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569728071 A.U. after 11 cycles Convg = 0.9776D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D+01 6.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+01 8.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.41D-02 5.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-04 1.82D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-08 4.59D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-14 2.18D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 64.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023301836 -0.000407656 -0.005081645 2 6 -0.000736103 0.001505032 0.001010221 3 1 0.001584242 0.000015101 -0.000303097 4 1 -0.000292229 -0.000075284 0.000527296 5 6 -0.017633056 -0.001125703 0.003417318 6 1 0.000398274 -0.000070986 -0.000116143 7 1 -0.000217408 0.000018029 0.000298084 8 1 -0.000627466 0.000141541 -0.000083121 9 6 -0.023301853 -0.000408178 0.005081677 10 6 0.000736062 0.001505037 -0.001010247 11 1 -0.001584245 0.000015067 0.000303105 12 1 0.000292235 -0.000075287 -0.000527296 13 6 0.017633112 -0.001125312 -0.003417330 14 1 -0.000398274 -0.000070993 0.000116142 15 1 0.000217408 0.000018037 -0.000298086 16 1 0.000627467 0.000141554 0.000083122 ------------------------------------------------------------------- Cartesian Forces: Max 0.023301853 RMS 0.006124980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 1.61805 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102413 1.211507 -0.283494 2 6 0 1.428498 0.017104 0.264239 3 1 0 1.397160 2.150462 0.180043 4 1 0 0.776926 1.290745 -1.315612 5 6 0 0.817701 -1.228799 -0.229177 6 1 0 1.842114 0.002026 1.273165 7 1 0 0.821294 -1.304413 -1.321172 8 1 0 1.267114 -2.136095 0.186380 9 6 0 -1.102438 1.211483 0.283494 10 6 0 -1.428498 0.017074 -0.264239 11 1 0 -1.397206 2.150433 -0.180043 12 1 0 -0.776953 1.290728 1.315612 13 6 0 -0.817676 -1.228816 0.229177 14 1 0 -1.842114 0.001987 -1.273164 15 1 0 -0.821267 -1.304431 1.321171 16 1 0 -1.267069 -2.136121 -0.186381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353861 0.000000 3 H 1.087833 2.135249 0.000000 4 H 1.085121 2.131346 1.833246 0.000000 5 C 2.457458 1.472687 3.452918 2.744103 0.000000 6 H 2.105514 1.090521 2.451261 3.081750 2.195765 7 H 2.735992 2.151425 3.810700 2.595543 1.094615 8 H 3.384426 2.160642 4.288534 3.773525 1.094461 9 C 2.276586 2.798669 2.672148 2.468893 3.147181 10 C 2.798669 2.905463 3.568344 2.755271 2.568821 11 H 2.672148 3.568344 2.817471 2.599121 4.040722 12 H 2.468892 2.755271 2.599121 3.055794 3.358171 13 C 3.147181 2.568821 4.040722 3.358171 1.698395 14 H 3.333560 3.613965 4.149778 2.919259 3.111168 15 H 3.550413 2.815138 4.261441 4.030109 2.257325 16 H 4.102497 3.479298 5.060354 4.146865 2.274056 6 7 8 9 10 6 H 0.000000 7 H 3.078869 0.000000 8 H 2.466432 1.778528 0.000000 9 C 3.333560 3.550413 4.102497 0.000000 10 C 3.613965 2.815138 3.479298 1.353861 0.000000 11 H 4.149779 4.261440 5.060354 1.087833 2.135249 12 H 2.919259 4.030109 4.146865 1.085121 2.131346 13 C 3.111168 2.257325 2.274056 2.457459 1.472687 14 H 4.478541 2.966939 4.045857 2.105514 1.090521 15 H 2.966940 3.111267 2.518084 2.735993 2.151425 16 H 4.045857 2.518084 2.561451 3.384426 2.160642 11 12 13 14 15 11 H 0.000000 12 H 1.833246 0.000000 13 C 3.452918 2.744104 0.000000 14 H 2.451260 3.081750 2.195765 0.000000 15 H 3.810700 2.595544 1.094615 3.078869 0.000000 16 H 4.288534 3.773525 1.094461 2.466431 1.778528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111116 4.0093089 2.4346552 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4784696113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573789717 A.U. after 11 cycles Convg = 0.9938D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D+01 6.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-02 5.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.52D-08 4.27D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-14 2.27D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 63.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024102748 -0.000248692 -0.005339404 2 6 -0.000744581 0.001021771 0.001169474 3 1 0.001981752 -0.000026513 -0.000398578 4 1 -0.000115247 -0.000010905 0.000531138 5 6 -0.015668719 -0.000769351 0.003046033 6 1 0.000473903 -0.000150960 -0.000143220 7 1 -0.000314741 0.000068831 0.000269171 8 1 -0.000625051 0.000115920 -0.000086876 9 6 -0.024102751 -0.000249217 0.005339431 10 6 0.000744539 0.001021775 -0.001169494 11 1 -0.001981754 -0.000026555 0.000398585 12 1 0.000115249 -0.000010910 -0.000531138 13 6 0.015668760 -0.000768999 -0.003046047 14 1 -0.000473902 -0.000150970 0.000143218 15 1 0.000314742 0.000068842 -0.000269173 16 1 0.000625052 0.000115933 0.000086877 ------------------------------------------------------------------- Cartesian Forces: Max 0.024102751 RMS 0.006031506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0016853061 Current lowest Hessian eigenvalue = 0.0001592295 Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 1.94154 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130687 1.211217 -0.289436 2 6 0 1.427735 0.018134 0.265594 3 1 0 1.426801 2.149647 0.174086 4 1 0 0.775613 1.291112 -1.311446 5 6 0 0.800919 -1.229484 -0.225932 6 1 0 1.849183 -0.000507 1.271204 7 1 0 0.816960 -1.303139 -1.318541 8 1 0 1.259114 -2.135042 0.185166 9 6 0 -1.130712 1.211193 0.289436 10 6 0 -1.427735 0.018104 -0.265594 11 1 0 -1.426846 2.149617 -0.174086 12 1 0 -0.775640 1.291096 1.311446 13 6 0 -0.800893 -1.229501 0.225932 14 1 0 -1.849183 -0.000545 -1.271204 15 1 0 -0.816932 -1.303157 1.318540 16 1 0 -1.259069 -2.135068 -0.185167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348978 0.000000 3 H 1.087744 2.133476 0.000000 4 H 1.084880 2.129036 1.835193 0.000000 5 C 2.463697 1.480219 3.459808 2.744520 0.000000 6 H 2.102405 1.090512 2.450558 3.080733 2.202421 7 H 2.734862 2.151347 3.810718 2.594591 1.095206 8 H 3.382187 2.161266 4.287983 3.769901 1.094979 9 C 2.334313 2.823050 2.726697 2.490640 3.154950 10 C 2.823050 2.904458 3.589592 2.751199 2.554399 11 H 2.726697 3.589592 2.874809 2.623251 4.047709 12 H 2.490640 2.751199 2.623251 3.047286 3.346998 13 C 3.154950 2.554399 4.047709 3.346998 1.664327 14 H 3.363310 3.619432 4.176632 2.925671 3.102567 15 H 3.563830 2.809455 4.273871 4.022843 2.237916 16 H 4.113323 3.472519 5.069689 4.140911 2.250621 6 7 8 9 10 6 H 0.000000 7 H 3.077192 0.000000 8 H 2.466556 1.774457 0.000000 9 C 3.363310 3.563830 4.113323 0.000000 10 C 3.619432 2.809455 3.472519 1.348978 0.000000 11 H 4.176633 4.273870 5.069689 1.087744 2.133476 12 H 2.925671 4.022842 4.140912 1.084880 2.129036 13 C 3.102567 2.237915 2.250621 2.463697 1.480219 14 H 4.487956 2.967711 4.042104 2.102405 1.090512 15 H 2.967711 3.102225 2.507297 2.734862 2.151347 16 H 4.042104 2.507297 2.545269 3.382187 2.161266 11 12 13 14 15 11 H 0.000000 12 H 1.835193 0.000000 13 C 3.459808 2.744520 0.000000 14 H 2.450558 3.080732 2.202421 0.000000 15 H 3.810719 2.594592 1.095206 3.077192 0.000000 16 H 4.287983 3.769901 1.094979 2.466556 1.774457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5106408 3.9782052 2.4232053 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3243752181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 8169935 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577721302 A.U. after 12 cycles Convg = 0.3590D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 8.54D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.96D-02 5.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.00D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.35D-08 3.86D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.06D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-14 2.34D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 62.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023689046 -0.000174062 -0.005252333 2 6 -0.000497953 0.000555450 0.001207436 3 1 0.002304566 -0.000089143 -0.000476024 4 1 0.000116788 0.000067239 0.000491741 5 6 -0.012441966 -0.000337828 0.002351790 6 1 0.000521935 -0.000228062 -0.000161768 7 1 -0.000346813 0.000121020 0.000208531 8 1 -0.000547761 0.000085513 -0.000098146 9 6 -0.023689023 -0.000174564 0.005252348 10 6 0.000497909 0.000555455 -0.001207446 11 1 -0.002304567 -0.000089190 0.000476030 12 1 -0.000116787 0.000067231 -0.000491741 13 6 0.012441984 -0.000337543 -0.002351802 14 1 -0.000521933 -0.000228073 0.000161767 15 1 0.000346814 0.000121032 -0.000208532 16 1 0.000547762 0.000085524 0.000098148 ------------------------------------------------------------------- Cartesian Forces: Max 0.023689046 RMS 0.005619540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32340 NET REACTION COORDINATE UP TO THIS POINT = 2.26494 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160011 1.210981 -0.295577 2 6 0 1.427398 0.018656 0.267037 3 1 0 1.462777 2.147813 0.166778 4 1 0 0.777819 1.292610 -1.307465 5 6 0 0.787290 -1.229678 -0.223435 6 1 0 1.857363 -0.004241 1.268938 7 1 0 0.812248 -1.300993 -1.316461 8 1 0 1.252028 -2.134216 0.183585 9 6 0 -1.160037 1.210957 0.295577 10 6 0 -1.427398 0.018627 -0.267036 11 1 0 -1.462822 2.147783 -0.166777 12 1 0 -0.777846 1.292594 1.307465 13 6 0 -0.787264 -1.229695 0.223434 14 1 0 -1.857363 -0.004280 -1.268937 15 1 0 -0.812220 -1.301010 1.316461 16 1 0 -1.251983 -2.134242 -0.183586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345239 0.000000 3 H 1.087701 2.131810 0.000000 4 H 1.084735 2.126962 1.836826 0.000000 5 C 2.470009 1.486149 3.466410 2.745387 0.000000 6 H 2.100183 1.090504 2.449856 3.079787 2.207697 7 H 2.733707 2.151127 3.810177 2.593847 1.095635 8 H 3.380592 2.161614 4.287245 3.767126 1.095369 9 C 2.394178 2.849072 2.788089 2.516286 3.165147 10 C 2.849072 2.904324 3.615901 2.751092 2.542638 11 H 2.788089 3.615901 2.944552 2.655741 4.058751 12 H 2.516286 2.751092 2.655741 3.042688 3.339934 13 C 3.165147 2.542638 4.058751 3.339934 1.636738 14 H 3.395414 3.626210 4.209051 2.937276 3.096589 15 H 3.577494 2.803338 4.288563 4.017472 2.221441 16 H 4.125624 3.466571 5.082192 4.138420 2.231246 6 7 8 9 10 6 H 0.000000 7 H 3.075405 0.000000 8 H 2.466012 1.771385 0.000000 9 C 3.395414 3.577494 4.125624 0.000000 10 C 3.626210 2.803338 3.466571 1.345239 0.000000 11 H 4.209051 4.288562 5.082192 1.087701 2.131810 12 H 2.937276 4.017472 4.138420 1.084735 2.126962 13 C 3.096589 2.221441 2.231246 2.470009 1.486150 14 H 4.498889 2.968256 4.039153 2.100183 1.090504 15 H 2.968256 3.093732 2.497751 2.733708 2.151127 16 H 4.039153 2.497751 2.530788 3.380592 2.161614 11 12 13 14 15 11 H 0.000000 12 H 1.836826 0.000000 13 C 3.466410 2.745388 0.000000 14 H 2.449856 3.079787 2.207697 0.000000 15 H 3.810177 2.593848 1.095635 3.075405 0.000000 16 H 4.287245 3.767126 1.095369 2.466011 1.771385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5109131 3.9371818 2.4084933 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0783818224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581373594 A.U. after 12 cycles Convg = 0.3515D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 8.03D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-02 5.07D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.31D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.25D-08 3.38D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.99D-11 8.97D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.46D-14 2.41D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022378403 -0.000195236 -0.004850965 2 6 0.000024166 0.000205139 0.001112819 3 1 0.002498901 -0.000168185 -0.000524802 4 1 0.000354877 0.000139376 0.000416092 5 6 -0.008853559 0.000078340 0.001533211 6 1 0.000543611 -0.000285995 -0.000170751 7 1 -0.000313939 0.000166098 0.000133101 8 1 -0.000416681 0.000060618 -0.000118047 9 6 -0.022378360 -0.000195704 0.004850966 10 6 -0.000024206 0.000205142 -0.001112819 11 1 -0.002498897 -0.000168237 0.000524806 12 1 -0.000354878 0.000139366 -0.000416092 13 6 0.008853552 0.000078548 -0.001533219 14 1 -0.000543609 -0.000286006 0.000170752 15 1 0.000313938 0.000166109 -0.000133101 16 1 0.000416680 0.000060627 0.000118049 ------------------------------------------------------------------- Cartesian Forces: Max 0.022378403 RMS 0.005057971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32332 NET REACTION COORDINATE UP TO THIS POINT = 2.58826 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190037 1.210674 -0.301697 2 6 0 1.427895 0.018770 0.268436 3 1 0 1.504513 2.144764 0.158356 4 1 0 0.784022 1.295242 -1.303956 5 6 0 0.777073 -1.229356 -0.221802 6 1 0 1.866596 -0.009076 1.266415 7 1 0 0.807859 -1.297956 -1.315151 8 1 0 1.246458 -2.133526 0.181450 9 6 0 -1.190062 1.210649 0.301697 10 6 0 -1.427895 0.018740 -0.268435 11 1 0 -1.504559 2.144733 -0.158356 12 1 0 -0.784049 1.295225 1.303956 13 6 0 -0.777047 -1.229373 0.221802 14 1 0 -1.866596 -0.009115 -1.266415 15 1 0 -0.807832 -1.297973 1.315151 16 1 0 -1.246413 -2.133552 -0.181451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342484 0.000000 3 H 1.087690 2.130221 0.000000 4 H 1.084676 2.125175 1.838247 0.000000 5 C 2.476019 1.490543 3.472518 2.746762 0.000000 6 H 2.098689 1.090503 2.449066 3.078964 2.211546 7 H 2.732466 2.150804 3.809051 2.593331 1.095932 8 H 3.379392 2.161680 4.286128 3.765200 1.095654 9 C 2.455393 2.876696 2.855496 2.546033 3.177625 10 C 2.876696 2.905816 3.647074 2.755782 2.534128 11 H 2.855496 3.647074 3.025694 2.696597 4.073616 12 H 2.546033 2.755782 2.696596 3.043033 3.337447 13 C 3.177625 2.534128 4.073616 3.337447 1.616192 14 H 3.429515 3.634586 4.246593 2.954409 3.093411 15 H 3.591516 2.797838 4.305526 4.014783 2.208814 16 H 4.139396 3.462197 5.097750 4.139965 2.216686 6 7 8 9 10 6 H 0.000000 7 H 3.073535 0.000000 8 H 2.464753 1.769283 0.000000 9 C 3.429515 3.591516 4.139396 0.000000 10 C 3.634585 2.797838 3.462197 1.342484 0.000000 11 H 4.246593 4.305526 5.097750 1.087690 2.130221 12 H 2.954409 4.014783 4.139965 1.084676 2.125175 13 C 3.093411 2.208814 2.216686 2.476019 1.490543 14 H 4.511314 2.969208 4.037393 2.098689 1.090503 15 H 2.969208 3.086900 2.490690 2.732467 2.150804 16 H 4.037393 2.490690 2.519148 3.379392 2.161680 11 12 13 14 15 11 H 0.000000 12 H 1.838247 0.000000 13 C 3.472518 2.746762 0.000000 14 H 2.449066 3.078964 2.211546 0.000000 15 H 3.809052 2.593332 1.095932 3.073535 0.000000 16 H 4.286128 3.765200 1.095654 2.464753 1.769283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5124269 3.8862303 2.3905136 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7307762987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584694171 A.U. after 12 cycles Convg = 0.2968D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-02 4.88D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D-05 1.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-08 3.45D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-11 8.73D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.56D-14 2.46D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020566231 -0.000279579 -0.004235651 2 6 0.000721655 -0.000009654 0.000917619 3 1 0.002537831 -0.000251752 -0.000539877 4 1 0.000553561 0.000190743 0.000321995 5 6 -0.005769268 0.000421868 0.000807153 6 1 0.000545235 -0.000316989 -0.000171315 7 1 -0.000247139 0.000198585 0.000065535 8 1 -0.000277003 0.000046959 -0.000141092 9 6 -0.020566184 -0.000280009 0.004235644 10 6 -0.000721679 -0.000009661 -0.000917615 11 1 -0.002537824 -0.000251805 0.000539879 12 1 -0.000553561 0.000190731 -0.000321996 13 6 0.005769241 0.000422006 -0.000807156 14 1 -0.000545234 -0.000317000 0.000171317 15 1 0.000247137 0.000198594 -0.000065535 16 1 0.000277001 0.000046965 0.000141095 ------------------------------------------------------------------- Cartesian Forces: Max 0.020566231 RMS 0.004492296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32334 NET REACTION COORDINATE UP TO THIS POINT = 2.91160 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220313 1.210196 -0.307558 2 6 0 1.429548 0.018580 0.269662 3 1 0 1.550455 2.140449 0.149273 4 1 0 0.794180 1.298822 -1.301101 5 6 0 0.769866 -1.228527 -0.220974 6 1 0 1.876749 -0.014781 1.263701 7 1 0 0.804151 -1.294102 -1.314611 8 1 0 1.242526 -2.132849 0.178675 9 6 0 -1.220339 1.210170 0.307558 10 6 0 -1.429548 0.018550 -0.269662 11 1 0 -1.550500 2.140416 -0.149273 12 1 0 -0.794207 1.298805 1.301101 13 6 0 -0.769841 -1.228543 0.220974 14 1 0 -1.876749 -0.014820 -1.263701 15 1 0 -0.804124 -1.294120 1.314611 16 1 0 -1.242481 -2.132875 -0.178676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340489 0.000000 3 H 1.087685 2.128718 0.000000 4 H 1.084699 2.123678 1.839531 0.000000 5 C 2.481485 1.493713 3.477988 2.748592 0.000000 6 H 2.097697 1.090512 2.448149 3.078266 2.214189 7 H 2.731091 2.150390 3.807370 2.592979 1.096138 8 H 3.378292 2.161458 4.284479 3.763923 1.095867 9 C 2.516973 2.905722 2.927076 2.579521 3.191787 10 C 2.905722 2.909519 3.682171 2.765489 2.528833 11 H 2.927076 3.682171 3.115293 2.744543 4.091335 12 H 2.579521 2.765489 2.744542 3.048676 3.339229 13 C 3.191787 2.528833 4.091335 3.339229 1.601879 14 H 3.465065 3.644711 4.288055 2.976729 3.092724 15 H 3.605742 2.793633 4.324155 4.014956 2.199948 16 H 4.154285 3.459697 5.115597 4.145403 2.206621 6 7 8 9 10 6 H 0.000000 7 H 3.071616 0.000000 8 H 2.462870 1.767929 0.000000 9 C 3.465064 3.605742 4.154285 0.000000 10 C 3.644711 2.793633 3.459697 1.340489 0.000000 11 H 4.288055 4.324155 5.115598 1.087685 2.128718 12 H 2.976729 4.014956 4.145403 1.084699 2.123679 13 C 3.092723 2.199948 2.206621 2.481485 1.493713 14 H 4.525099 2.970923 4.036877 2.097697 1.090512 15 H 2.970922 3.082103 2.486482 2.731091 2.150390 16 H 4.036876 2.486482 2.510570 3.378292 2.161458 11 12 13 14 15 11 H 0.000000 12 H 1.839531 0.000000 13 C 3.477988 2.748592 0.000000 14 H 2.448149 3.078266 2.214189 0.000000 15 H 3.807371 2.592979 1.096138 3.071616 0.000000 16 H 4.284478 3.763923 1.095867 2.462870 1.767929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5156570 3.8270562 2.3697924 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2933611505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587690357 A.U. after 11 cycles Convg = 0.5852D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.31D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-02 5.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D-08 3.67D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.16D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-14 2.50D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018581725 -0.000383506 -0.003542293 2 6 0.001420931 -0.000131480 0.000681828 3 1 0.002439869 -0.000322341 -0.000521739 4 1 0.000690938 0.000218381 0.000229951 5 6 -0.003604543 0.000683998 0.000288503 6 1 0.000532191 -0.000324999 -0.000165403 7 1 -0.000183694 0.000217526 0.000018470 8 1 -0.000169648 0.000042616 -0.000160100 9 6 -0.018581691 -0.000383898 0.003542287 10 6 -0.001420931 -0.000131503 -0.000681829 11 1 -0.002439860 -0.000322391 0.000521740 12 1 -0.000690938 0.000218367 -0.000229953 13 6 0.003604505 0.000684086 -0.000288501 14 1 -0.000532189 -0.000325010 0.000165405 15 1 0.000183690 0.000217534 -0.000018470 16 1 0.000169644 0.000042620 0.000160103 ------------------------------------------------------------------- Cartesian Forces: Max 0.018581725 RMS 0.003986857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32343 NET REACTION COORDINATE UP TO THIS POINT = 3.23503 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250525 1.209488 -0.313000 2 6 0 1.432476 0.018158 0.270639 3 1 0 1.598817 2.134951 0.140036 4 1 0 0.807888 1.303109 -1.298950 5 6 0 0.764842 -1.227207 -0.220779 6 1 0 1.887637 -0.021142 1.260863 7 1 0 0.801037 -1.289540 -1.314695 8 1 0 1.239837 -2.132097 0.175268 9 6 0 -1.250550 1.209461 0.313001 10 6 0 -1.432477 0.018128 -0.270639 11 1 0 -1.598862 2.134918 -0.140036 12 1 0 -0.807915 1.303092 1.298950 13 6 0 -0.764816 -1.227223 0.220779 14 1 0 -1.887637 -0.021181 -1.260862 15 1 0 -0.801010 -1.289557 1.314695 16 1 0 -1.239792 -2.132123 -0.175268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339033 0.000000 3 H 1.087673 2.127332 0.000000 4 H 1.084799 2.122456 1.840709 0.000000 5 C 2.486338 1.496049 3.482788 2.750783 0.000000 6 H 2.096999 1.090532 2.447122 3.077684 2.215971 7 H 2.729574 2.149901 3.805238 2.592706 1.096288 8 H 3.377086 2.160972 4.282267 3.763050 1.096038 9 C 2.578227 2.935921 3.000890 2.616166 3.206880 10 C 2.935921 2.915637 3.719991 2.779899 2.526173 11 H 3.000890 3.719991 3.209920 2.797755 4.110656 12 H 2.616165 2.779898 2.797754 3.059396 3.344481 13 C 3.206880 2.526173 4.110656 3.344481 1.592113 14 H 3.501578 3.656528 4.332065 3.003507 3.093851 15 H 3.619864 2.790812 4.343530 4.017663 2.193960 16 H 4.169774 3.458838 5.134690 4.154091 2.199886 6 7 8 9 10 6 H 0.000000 7 H 3.069696 0.000000 8 H 2.460548 1.767042 0.000000 9 C 3.501578 3.619864 4.169774 0.000000 10 C 3.656528 2.790812 3.458838 1.339033 0.000000 11 H 4.332065 4.343530 5.134690 1.087673 2.127332 12 H 3.003506 4.017662 4.154092 1.084799 2.122456 13 C 3.093851 2.193960 2.199886 2.486338 1.496049 14 H 4.540021 2.973315 4.037268 2.096999 1.090532 15 H 2.973315 3.079001 2.484597 2.729574 2.149901 16 H 4.037267 2.484597 2.504283 3.377086 2.160972 11 12 13 14 15 11 H 0.000000 12 H 1.840709 0.000000 13 C 3.482788 2.750783 0.000000 14 H 2.447122 3.077684 2.215971 0.000000 15 H 3.805238 2.592707 1.096288 3.069696 0.000000 16 H 4.282267 3.763050 1.096038 2.460548 1.767042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5209335 3.7621979 2.3471280 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7918728990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590386127 A.U. after 11 cycles Convg = 0.3691D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-02 4.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.59D-05 1.71D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-08 3.71D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.57D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-14 2.70D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 60.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016625557 -0.000477520 -0.002879925 2 6 0.001982769 -0.000210490 0.000457012 3 1 0.002253166 -0.000368711 -0.000477297 4 1 0.000768956 0.000226612 0.000154253 5 6 -0.002282567 0.000881369 -0.000037451 6 1 0.000505876 -0.000319057 -0.000154819 7 1 -0.000142131 0.000225773 -0.000009735 8 1 -0.000106996 0.000042226 -0.000172410 9 6 -0.016625541 -0.000477875 0.002879923 10 6 -0.001982750 -0.000210528 -0.000457020 11 1 -0.002253156 -0.000368758 0.000477297 12 1 -0.000768958 0.000226595 -0.000154255 13 6 0.002282529 0.000881425 0.000037457 14 1 -0.000505871 -0.000319068 0.000154820 15 1 0.000142126 0.000225779 0.000009736 16 1 0.000106993 0.000042229 0.000172412 ------------------------------------------------------------------- Cartesian Forces: Max 0.016625557 RMS 0.003545576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 3.55856 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280539 1.208529 -0.317957 2 6 0 1.436625 0.017530 0.271342 3 1 0 1.648173 2.128418 0.131078 4 1 0 0.824638 1.307890 -1.297459 5 6 0 0.761196 -1.225403 -0.221061 6 1 0 1.899017 -0.028031 1.257974 7 1 0 0.798203 -1.284342 -1.315256 8 1 0 1.237817 -2.131246 0.171249 9 6 0 -1.280565 1.208502 0.317957 10 6 0 -1.436625 0.017500 -0.271342 11 1 0 -1.648218 2.128384 -0.131077 12 1 0 -0.824665 1.307872 1.297459 13 6 0 -0.761170 -1.225419 0.221060 14 1 0 -1.899017 -0.028071 -1.257974 15 1 0 -0.798176 -1.284359 1.315256 16 1 0 -1.237772 -2.131271 -0.171249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337952 0.000000 3 H 1.087650 2.126094 0.000000 4 H 1.084963 2.121484 1.841791 0.000000 5 C 2.490609 1.497847 3.486954 2.753222 0.000000 6 H 2.096462 1.090562 2.446036 3.077209 2.217178 7 H 2.727941 2.149359 3.802796 2.592427 1.096406 8 H 3.375684 2.160273 4.279573 3.762375 1.096186 9 C 2.638871 2.967104 3.075495 2.655433 3.222301 10 C 2.967104 2.924050 3.759507 2.798452 2.525421 11 H 3.075496 3.759507 3.306798 2.854588 4.130527 12 H 2.655433 2.798451 2.854587 3.074703 3.352363 13 C 3.222301 2.525421 4.130527 3.352363 1.585267 14 H 3.538699 3.669795 4.377496 3.033916 3.096050 15 H 3.633584 2.789087 4.362792 4.022382 2.189837 16 H 4.185413 3.459137 5.154128 4.165298 2.195211 6 7 8 9 10 6 H 0.000000 7 H 3.067837 0.000000 8 H 2.457980 1.766409 0.000000 9 C 3.538699 3.633584 4.185413 0.000000 10 C 3.669794 2.789087 3.459138 1.337952 0.000000 11 H 4.377495 4.362792 5.154128 1.087650 2.126094 12 H 3.033915 4.022382 4.165298 1.084963 2.121484 13 C 3.096050 2.189837 2.195211 2.490609 1.497847 14 H 4.555772 2.975987 4.038038 2.096462 1.090562 15 H 2.975986 3.077015 2.484198 2.727941 2.149359 16 H 4.038037 2.484198 2.499169 3.375684 2.160273 11 12 13 14 15 11 H 0.000000 12 H 1.841791 0.000000 13 C 3.486954 2.753222 0.000000 14 H 2.446036 3.077209 2.217178 0.000000 15 H 3.802797 2.592428 1.096406 3.067836 0.000000 16 H 4.279572 3.762376 1.096186 2.457980 1.766409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5284169 3.6939683 2.3232614 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2524344909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592804703 A.U. after 10 cycles Convg = 0.9917D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 4.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.49D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-08 3.58D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-14 2.83D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 60.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014796291 -0.000549689 -0.002301718 2 6 0.002356729 -0.000272007 0.000269285 3 1 0.002022374 -0.000390637 -0.000417417 4 1 0.000801112 0.000220425 0.000098625 5 6 -0.001528236 0.001027912 -0.000241795 6 1 0.000466755 -0.000305935 -0.000140450 7 1 -0.000121818 0.000227851 -0.000026483 8 1 -0.000078380 0.000042278 -0.000180361 9 6 -0.014796286 -0.000550005 0.002301719 10 6 -0.002356704 -0.000272058 -0.000269298 11 1 -0.002022365 -0.000390680 0.000417417 12 1 -0.000801116 0.000220407 -0.000098627 13 6 0.001528203 0.001027949 0.000241805 14 1 -0.000466748 -0.000305946 0.000140450 15 1 0.000121813 0.000227856 0.000026484 16 1 0.000078378 0.000042280 0.000180363 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796291 RMS 0.003157251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 3.88215 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310338 1.207316 -0.322420 2 6 0 1.441857 0.016699 0.271783 3 1 0 1.697500 2.121023 0.122722 4 1 0 0.843991 1.312962 -1.296562 5 6 0 0.758363 -1.223115 -0.221742 6 1 0 1.910587 -0.035383 1.255139 7 1 0 0.795321 -1.278508 -1.316223 8 1 0 1.236009 -2.130303 0.166572 9 6 0 -1.310363 1.207288 0.322420 10 6 0 -1.441857 0.016669 -0.271783 11 1 0 -1.697545 2.120987 -0.122721 12 1 0 -0.844018 1.312944 1.296562 13 6 0 -0.758338 -1.223131 0.221741 14 1 0 -1.910587 -0.035423 -1.255139 15 1 0 -0.795294 -1.278525 1.316223 16 1 0 -1.235965 -2.130329 -0.166572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337139 0.000000 3 H 1.087615 2.125029 0.000000 4 H 1.085169 2.120718 1.842771 0.000000 5 C 2.494354 1.499290 3.490543 2.755767 0.000000 6 H 2.096018 1.090600 2.444967 3.076823 2.217995 7 H 2.726207 2.148799 3.800171 2.592001 1.096506 8 H 3.374068 2.159412 4.276525 3.761716 1.096322 9 C 2.698869 2.999130 3.149926 2.696945 3.237684 10 C 2.999130 2.934497 3.799935 2.820576 2.525973 11 H 3.149926 3.799935 3.403906 2.913797 4.150218 12 H 2.696945 2.820576 2.913797 3.094134 3.362211 13 C 3.237684 2.525973 4.150218 3.362211 1.580209 14 H 3.576132 3.684167 4.423466 3.067174 3.098680 15 H 3.646676 2.788065 4.381255 4.028611 2.186837 16 H 4.200930 3.460146 5.173287 4.178437 2.191672 6 7 8 9 10 6 H 0.000000 7 H 3.066118 0.000000 8 H 2.455345 1.765911 0.000000 9 C 3.576132 3.646676 4.200930 0.000000 10 C 3.684167 2.788065 3.460146 1.337139 0.000000 11 H 4.423466 4.381255 5.173287 1.087615 2.125029 12 H 3.067174 4.028611 4.178437 1.085169 2.120718 13 C 3.098680 2.186837 2.191672 2.494354 1.499290 14 H 4.571965 2.978411 4.038669 2.096018 1.090600 15 H 2.978410 3.075684 2.484636 2.726207 2.148799 16 H 4.038669 2.484636 2.494321 3.374068 2.159412 11 12 13 14 15 11 H 0.000000 12 H 1.842771 0.000000 13 C 3.490543 2.755767 0.000000 14 H 2.444967 3.076823 2.217995 0.000000 15 H 3.800171 2.592001 1.096506 3.066118 0.000000 16 H 4.276525 3.761716 1.096322 2.455345 1.765911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5381391 3.6240462 2.2987453 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6946047447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594966911 A.U. after 10 cycles Convg = 0.6379D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+01 7.33D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-02 4.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-08 3.35D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.02D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.94D-14 2.76D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013113874 -0.000602322 -0.001817398 2 6 0.002554388 -0.000320842 0.000123985 3 1 0.001779889 -0.000391872 -0.000350888 4 1 0.000803218 0.000204227 0.000058598 5 6 -0.001096262 0.001130345 -0.000386563 6 1 0.000416609 -0.000288611 -0.000122124 7 1 -0.000115229 0.000227658 -0.000037797 8 1 -0.000067968 0.000041603 -0.000187679 9 6 -0.013113870 -0.000602602 0.001817399 10 6 -0.002554366 -0.000320899 -0.000123999 11 1 -0.001779882 -0.000391910 0.000350888 12 1 -0.000803224 0.000204209 -0.000058597 13 6 0.001096233 0.001130370 0.000386574 14 1 -0.000416600 -0.000288621 0.000122122 15 1 0.000115224 0.000227663 0.000037798 16 1 0.000067967 0.000041605 0.000187681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013113874 RMS 0.002809408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 4.20576 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339930 1.205846 -0.326406 2 6 0 1.448017 0.015661 0.271990 3 1 0 1.746160 2.112917 0.115192 4 1 0 0.865679 1.318145 -1.296233 5 6 0 0.756003 -1.220344 -0.222820 6 1 0 1.922003 -0.043146 1.252490 7 1 0 0.792128 -1.271964 -1.317602 8 1 0 1.234152 -2.129292 0.161100 9 6 0 -1.339955 1.205818 0.326407 10 6 0 -1.448018 0.015631 -0.271990 11 1 0 -1.746204 2.112880 -0.115192 12 1 0 -0.865706 1.318127 1.296233 13 6 0 -0.755978 -1.220360 0.222819 14 1 0 -1.922002 -0.043186 -1.252490 15 1 0 -0.792101 -1.271981 1.317601 16 1 0 -1.234107 -2.129318 -0.161100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336526 0.000000 3 H 1.087570 2.124137 0.000000 4 H 1.085398 2.120120 1.843646 0.000000 5 C 2.497619 1.500476 3.493607 2.758292 0.000000 6 H 2.095639 1.090643 2.443967 3.076512 2.218533 7 H 2.724353 2.148248 3.797433 2.591242 1.096594 8 H 3.372240 2.158439 4.273242 3.760906 1.096452 9 C 2.758251 3.031868 3.223592 2.740511 3.252838 10 C 3.031868 2.946681 3.840741 2.845841 2.527402 11 H 3.223592 3.840741 3.499955 2.974625 4.169294 12 H 2.740510 2.845840 2.974625 3.117463 3.373618 13 C 3.252838 2.527402 4.169294 3.373618 1.576287 14 H 3.613574 3.699261 4.469312 3.102628 3.101231 15 H 3.658954 2.787374 4.398419 4.035978 2.184534 16 H 4.216197 3.461545 5.191810 4.193165 2.188740 6 7 8 9 10 6 H 0.000000 7 H 3.064635 0.000000 8 H 2.452811 1.765490 0.000000 9 C 3.613573 3.658954 4.216197 0.000000 10 C 3.699261 2.787374 3.461545 1.336526 0.000000 11 H 4.469312 4.398419 5.191810 1.087570 2.124137 12 H 3.102628 4.035978 4.193165 1.085398 2.120120 13 C 3.101231 2.184534 2.188740 2.497619 1.500476 14 H 4.588170 2.980040 4.038736 2.095639 1.090643 15 H 2.980040 3.074748 2.485594 2.724353 2.148248 16 H 4.038735 2.485594 2.489200 3.372239 2.158439 11 12 13 14 15 11 H 0.000000 12 H 1.843646 0.000000 13 C 3.493607 2.758292 0.000000 14 H 2.443967 3.076512 2.218533 0.000000 15 H 3.797433 2.591242 1.096594 3.064635 0.000000 16 H 4.273242 3.760906 1.096452 2.452810 1.765490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5500625 3.5535568 2.2739668 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1311408101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596891307 A.U. after 10 cycles Convg = 0.7019D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 7.25D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.10D-02 4.82D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.47D-08 3.19D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.07D-14 2.62D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011559567 -0.000637354 -0.001414494 2 6 0.002604587 -0.000356562 0.000015554 3 1 0.001547121 -0.000378614 -0.000284213 4 1 0.000786136 0.000181784 0.000028474 5 6 -0.000833816 0.001191602 -0.000505732 6 1 0.000358667 -0.000268181 -0.000100444 7 1 -0.000115869 0.000227229 -0.000046667 8 1 -0.000064659 0.000040266 -0.000196523 9 6 -0.011559557 -0.000637600 0.001414493 10 6 -0.002604572 -0.000356621 -0.000015565 11 1 -0.001547114 -0.000378647 0.000284213 12 1 -0.000786144 0.000181766 -0.000028471 13 6 0.000833790 0.001191620 0.000505742 14 1 -0.000358658 -0.000268188 0.000100441 15 1 0.000115864 0.000227233 0.000046668 16 1 0.000064658 0.000040267 0.000196525 ------------------------------------------------------------------- Cartesian Forces: Max 0.011559567 RMS 0.002490856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 4.52939 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369308 1.204126 -0.329927 2 6 0 1.454938 0.014408 0.271987 3 1 0 1.793860 2.104198 0.108630 4 1 0 0.889545 1.323300 -1.296478 5 6 0 0.753919 -1.217097 -0.224340 6 1 0 1.932927 -0.051271 1.250156 7 1 0 0.788414 -1.264585 -1.319443 8 1 0 1.232139 -2.128238 0.154623 9 6 0 -1.369333 1.204097 0.329928 10 6 0 -1.454939 0.014378 -0.271987 11 1 0 -1.793904 2.104160 -0.108630 12 1 0 -0.889573 1.323281 1.296478 13 6 0 -0.753894 -1.217113 0.224340 14 1 0 -1.932926 -0.051311 -1.250155 15 1 0 -0.788387 -1.264602 1.319443 16 1 0 -1.232095 -2.128264 -0.154624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336062 0.000000 3 H 1.087523 2.123387 0.000000 4 H 1.085631 2.119658 1.844428 0.000000 5 C 2.500434 1.501457 3.496190 2.760705 0.000000 6 H 2.095316 1.090688 2.443044 3.076269 2.218862 7 H 2.722336 2.147727 3.794603 2.589962 1.096675 8 H 3.370200 2.157393 4.269796 3.759811 1.096579 9 C 2.817013 3.065163 3.296202 2.786025 3.267659 10 C 3.065163 2.960286 3.881612 2.873928 2.529398 11 H 3.296202 3.881612 3.594337 3.036713 4.187546 12 H 2.786025 2.873928 3.036713 3.144627 3.386366 13 C 3.267659 2.529398 4.187546 3.386366 1.573154 14 H 3.650711 3.714682 4.514582 3.139753 3.103303 15 H 3.670243 2.786672 4.413941 4.044222 2.182712 16 H 4.231175 3.463118 5.209552 4.209332 2.186169 6 7 8 9 10 6 H 0.000000 7 H 3.063475 0.000000 8 H 2.450528 1.765123 0.000000 9 C 3.650711 3.670243 4.231175 0.000000 10 C 3.714682 2.786672 3.463118 1.336062 0.000000 11 H 4.514582 4.413941 5.209552 1.087523 2.123387 12 H 3.139752 4.044222 4.209332 1.085631 2.119658 13 C 3.103303 2.182712 2.186169 2.500434 1.501457 14 H 4.603952 2.980356 4.037904 2.095316 1.090688 15 H 2.980356 3.074089 2.487006 2.722336 2.147727 16 H 4.037904 2.487006 2.483562 3.370200 2.157393 11 12 13 14 15 11 H 0.000000 12 H 1.844428 0.000000 13 C 3.496190 2.760705 0.000000 14 H 2.443044 3.076269 2.218862 0.000000 15 H 3.794603 2.589962 1.096675 3.063475 0.000000 16 H 4.269796 3.759811 1.096579 2.450528 1.765123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5641192 3.4832945 2.2492103 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5704772938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598594780 A.U. after 10 cycles Convg = 0.5731D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+01 7.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-02 4.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.38D-08 3.23D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.17D-11 7.66D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-14 2.62D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010131251 -0.000653940 -0.001078647 2 6 0.002533252 -0.000378429 -0.000064734 3 1 0.001329895 -0.000356778 -0.000222072 4 1 0.000753945 0.000156005 0.000005835 5 6 -0.000663748 0.001213578 -0.000611403 6 1 0.000297482 -0.000245860 -0.000077822 7 1 -0.000119828 0.000226804 -0.000053769 8 1 -0.000062822 0.000038772 -0.000206900 9 6 -0.010131238 -0.000654156 0.001078641 10 6 -0.002533240 -0.000378485 0.000064727 11 1 -0.001329888 -0.000356806 0.000222071 12 1 -0.000753954 0.000155988 -0.000005832 13 6 0.000663721 0.001213593 0.000611413 14 1 -0.000297473 -0.000245866 0.000077819 15 1 0.000119823 0.000226808 0.000053770 16 1 0.000062821 0.000038773 0.000206902 ------------------------------------------------------------------- Cartesian Forces: Max 0.010131251 RMS 0.002197491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 4.85301 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398475 1.202162 -0.332997 2 6 0 1.462433 0.012940 0.271794 3 1 0 1.840382 2.094964 0.103150 4 1 0 0.915438 1.328302 -1.297286 5 6 0 0.751987 -1.213391 -0.226374 6 1 0 1.943041 -0.059721 1.248238 7 1 0 0.783999 -1.256231 -1.321822 8 1 0 1.229959 -2.127157 0.146902 9 6 0 -1.398500 1.202132 0.332998 10 6 0 -1.462434 0.012909 -0.271794 11 1 0 -1.840426 2.094925 -0.103150 12 1 0 -0.915466 1.328283 1.297286 13 6 0 -0.751961 -1.213407 0.226374 14 1 0 -1.943040 -0.059762 -1.248238 15 1 0 -0.783973 -1.256248 1.321822 16 1 0 -1.229914 -2.127183 -0.146903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335707 0.000000 3 H 1.087475 2.122760 0.000000 4 H 1.085858 2.119291 1.845132 0.000000 5 C 2.502841 1.502263 3.498344 2.762929 0.000000 6 H 2.095043 1.090737 2.442219 3.076080 2.219019 7 H 2.720120 2.147249 3.791702 2.587990 1.096752 8 H 3.367947 2.156307 4.266244 3.758298 1.096705 9 C 2.875172 3.098849 3.367542 2.833382 3.282110 10 C 3.098849 2.974951 3.922261 2.904508 2.531706 11 H 3.367542 3.922261 3.686585 3.099752 4.204848 12 H 2.833382 2.904508 3.099752 3.175534 3.400301 13 C 3.282110 2.531706 4.204848 3.400301 1.570617 14 H 3.687253 3.730017 4.558878 3.178053 3.104550 15 H 3.680392 2.785631 4.427530 4.053101 2.181265 16 H 4.245892 3.464703 5.226450 4.226855 2.183864 6 7 8 9 10 6 H 0.000000 7 H 3.062715 0.000000 8 H 2.448616 1.764807 0.000000 9 C 3.687253 3.680392 4.245892 0.000000 10 C 3.730017 2.785631 3.464703 1.335707 0.000000 11 H 4.558879 4.427530 5.226450 1.087475 2.122760 12 H 3.178053 4.053101 4.226855 1.085858 2.119291 13 C 3.104550 2.181265 2.183864 2.502841 1.502263 14 H 4.618876 2.978875 4.035897 2.095043 1.090737 15 H 2.978875 3.073660 2.488943 2.720120 2.147249 16 H 4.035896 2.488943 2.477357 3.367947 2.156307 11 12 13 14 15 11 H 0.000000 12 H 1.845132 0.000000 13 C 3.498343 2.762929 0.000000 14 H 2.442219 3.076080 2.219019 0.000000 15 H 3.791702 2.587990 1.096752 3.062715 0.000000 16 H 4.266244 3.758298 1.096705 2.448616 1.764807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5802046 3.4138781 2.2247006 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0188911481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600094620 A.U. after 10 cycles Convg = 0.5403D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 6.99D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.28D-08 3.37D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-11 7.96D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-14 2.71D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008846781 -0.000657117 -0.000804898 2 6 0.002366005 -0.000384534 -0.000123018 3 1 0.001129759 -0.000328444 -0.000165733 4 1 0.000709804 0.000129676 -0.000010499 5 6 -0.000550164 0.001199833 -0.000704872 6 1 0.000236523 -0.000222919 -0.000056706 7 1 -0.000124973 0.000225868 -0.000058723 8 1 -0.000060461 0.000037774 -0.000217623 9 6 -0.008846770 -0.000657310 0.000804891 10 6 -0.002365991 -0.000384585 0.000123014 11 1 -0.001129751 -0.000328467 0.000165731 12 1 -0.000709813 0.000129660 0.000010502 13 6 0.000550137 0.001199844 0.000704882 14 1 -0.000236515 -0.000222924 0.000056703 15 1 0.000124969 0.000225872 0.000058724 16 1 0.000060460 0.000037775 0.000217625 ------------------------------------------------------------------- Cartesian Forces: Max 0.008846781 RMS 0.001931204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 5.17664 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427458 1.199960 -0.335651 2 6 0 1.470281 0.011268 0.271426 3 1 0 1.885470 2.085345 0.098869 4 1 0 0.943190 1.333052 -1.298638 5 6 0 0.750111 -1.209260 -0.228994 6 1 0 1.952009 -0.068454 1.246826 7 1 0 0.778728 -1.246784 -1.324805 8 1 0 1.227648 -2.126059 0.137714 9 6 0 -1.427483 1.199930 0.335651 10 6 0 -1.470281 0.011237 -0.271426 11 1 0 -1.885514 2.085306 -0.098869 12 1 0 -0.943218 1.333032 1.298638 13 6 0 -0.750086 -1.209276 0.228994 14 1 0 -1.952008 -0.068495 -1.246827 15 1 0 -0.778702 -1.246801 1.324805 16 1 0 -1.227603 -2.126085 -0.137714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335427 0.000000 3 H 1.087424 2.122252 0.000000 4 H 1.086081 2.118971 1.845769 0.000000 5 C 2.504898 1.502915 3.500137 2.764917 0.000000 6 H 2.094818 1.090791 2.441533 3.075926 2.219019 7 H 2.717689 2.146833 3.788775 2.585205 1.096827 8 H 3.365472 2.155207 4.262648 3.756258 1.096830 9 C 2.932804 3.132743 3.437396 2.882484 3.296200 10 C 3.132743 2.990250 3.962337 2.937210 2.534079 11 H 3.437396 3.962337 3.776165 3.163368 4.221092 12 H 2.882484 2.937210 3.163368 3.210043 3.415300 13 C 3.296200 2.534079 4.221092 3.415300 1.568548 14 H 3.722903 3.744798 4.601757 3.217015 3.104638 15 H 3.689295 2.783931 4.438911 4.062389 2.180131 16 H 4.260411 3.466158 5.242456 4.245670 2.181801 6 7 8 9 10 6 H 0.000000 7 H 3.062408 0.000000 8 H 2.447156 1.764544 0.000000 9 C 3.722903 3.689295 4.260411 0.000000 10 C 3.744798 2.783931 3.466158 1.335427 0.000000 11 H 4.601757 4.438911 5.242456 1.087424 2.122252 12 H 3.217016 4.062389 4.245670 1.086081 2.118971 13 C 3.104638 2.180131 2.181801 2.504898 1.502915 14 H 4.632457 2.975125 4.032460 2.094818 1.090791 15 H 2.975125 3.073439 2.491530 2.717689 2.146833 16 H 4.032460 2.491530 2.470652 3.365472 2.155207 11 12 13 14 15 11 H 0.000000 12 H 1.845769 0.000000 13 C 3.500137 2.764917 0.000000 14 H 2.441533 3.075927 2.219019 0.000000 15 H 3.788775 2.585205 1.096827 3.062408 0.000000 16 H 4.262648 3.756258 1.096830 2.447156 1.764544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5981608 3.3458316 2.2006325 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4816173266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601410403 A.U. after 10 cycles Convg = 0.4430D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.97D+00 6.84D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.51D-02 4.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.57D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.54D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-11 8.07D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.00D-14 2.69D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007713134 -0.000654332 -0.000590425 2 6 0.002133474 -0.000374389 -0.000162858 3 1 0.000952835 -0.000295764 -0.000115940 4 1 0.000660105 0.000105632 -0.000021690 5 6 -0.000474651 0.001157367 -0.000782845 6 1 0.000177705 -0.000199972 -0.000038320 7 1 -0.000129835 0.000223760 -0.000060925 8 1 -0.000057331 0.000037820 -0.000227139 9 6 -0.007713129 -0.000654503 0.000590418 10 6 -0.002133457 -0.000374435 0.000162854 11 1 -0.000952828 -0.000295784 0.000115937 12 1 -0.000660111 0.000105617 0.000021692 13 6 0.000474624 0.001157375 0.000782856 14 1 -0.000177696 -0.000199976 0.000038317 15 1 0.000129830 0.000223764 0.000060925 16 1 0.000057331 0.000037821 0.000227141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713134 RMS 0.001693387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 5.50027 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456280 1.197520 -0.337934 2 6 0 1.478241 0.009418 0.270901 3 1 0 1.928980 2.075442 0.095867 4 1 0 0.972672 1.337502 -1.300526 5 6 0 0.748216 -1.204747 -0.232253 6 1 0 1.959494 -0.077400 1.245998 7 1 0 0.772487 -1.236166 -1.328434 8 1 0 1.225262 -2.124937 0.126898 9 6 0 -1.456305 1.197489 0.337934 10 6 0 -1.478241 0.009387 -0.270901 11 1 0 -1.929023 2.075402 -0.095867 12 1 0 -0.972701 1.337481 1.300526 13 6 0 -0.748190 -1.204762 0.232253 14 1 0 -1.959492 -0.077441 -1.245998 15 1 0 -0.772461 -1.236183 1.328434 16 1 0 -1.225217 -2.124963 -0.126898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335196 0.000000 3 H 1.087371 2.121852 0.000000 4 H 1.086303 2.118676 1.846346 0.000000 5 C 2.506673 1.503429 3.501643 2.766697 0.000000 6 H 2.094633 1.090851 2.440996 3.075801 2.218858 7 H 2.715049 2.146495 3.785877 2.581593 1.096900 8 H 3.362761 2.154114 4.259034 3.753642 1.096956 9 C 2.989975 3.166634 3.505645 2.933272 3.309949 10 C 3.166634 3.005718 4.001532 2.971699 2.536282 11 H 3.505645 4.001532 3.862764 3.227311 4.236223 12 H 2.933273 2.971699 3.227311 3.248069 3.431310 13 C 3.309949 2.536282 4.236223 3.431310 1.566843 14 H 3.757340 3.758529 4.642814 3.256168 3.103253 15 H 3.696888 2.781287 4.447905 4.071949 2.179263 16 H 4.274793 3.467350 5.257565 4.265769 2.179985 6 7 8 9 10 6 H 0.000000 7 H 3.062585 0.000000 8 H 2.446199 1.764344 0.000000 9 C 3.757341 3.696888 4.274793 0.000000 10 C 3.758529 2.781287 3.467350 1.335196 0.000000 11 H 4.642815 4.447905 5.257565 1.087371 2.121852 12 H 3.256168 4.071950 4.265769 1.086303 2.118676 13 C 3.103253 2.179263 2.179985 2.506673 1.503428 14 H 4.644190 2.968695 4.027374 2.094633 1.090851 15 H 2.968696 3.073404 2.494889 2.715049 2.146495 16 H 4.027374 2.494889 2.463587 3.362761 2.154114 11 12 13 14 15 11 H 0.000000 12 H 1.846346 0.000000 13 C 3.501643 2.766698 0.000000 14 H 2.440996 3.075801 2.218858 0.000000 15 H 3.785876 2.581593 1.096900 3.062585 0.000000 16 H 4.259034 3.753642 1.096956 2.446199 1.764344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178055 3.2796016 2.1771797 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9631458431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602562998 A.U. after 10 cycles Convg = 0.4268D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.84D+00 6.68D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.35D-02 4.49D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D-08 3.36D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.97D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-14 2.69D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006716709 -0.000647727 -0.000426434 2 6 0.001868784 -0.000350265 -0.000188290 3 1 0.000802354 -0.000262868 -0.000074336 4 1 0.000610743 0.000085178 -0.000027932 5 6 -0.000424691 0.001094227 -0.000840178 6 1 0.000123074 -0.000177192 -0.000023438 7 1 -0.000133067 0.000219577 -0.000059925 8 1 -0.000053857 0.000039175 -0.000233824 9 6 -0.006716709 -0.000647876 0.000426428 10 6 -0.001868764 -0.000350304 0.000188285 11 1 -0.000802348 -0.000262884 0.000074333 12 1 -0.000610749 0.000085165 0.000027933 13 6 0.000424668 0.001094234 0.000840190 14 1 -0.000123066 -0.000177195 0.000023435 15 1 0.000133063 0.000219581 0.000059926 16 1 0.000053857 0.000039176 0.000233826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716709 RMS 0.001482184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 5.82390 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484935 1.194844 -0.339884 2 6 0 1.486104 0.007422 0.270234 3 1 0 1.970923 2.065299 0.094160 4 1 0 1.003799 1.341652 -1.302946 5 6 0 0.746240 -1.199898 -0.236171 6 1 0 1.965234 -0.086473 1.245795 7 1 0 0.765219 -1.224362 -1.332705 8 1 0 1.222849 -2.123773 0.114384 9 6 0 -1.484960 1.194813 0.339884 10 6 0 -1.486104 0.007391 -0.270234 11 1 0 -1.970966 2.065257 -0.094159 12 1 0 -1.003828 1.341631 1.302947 13 6 0 -0.746215 -1.199914 0.236171 14 1 0 -1.965232 -0.086514 -1.245795 15 1 0 -0.765194 -1.224378 1.332705 16 1 0 -1.222804 -2.123799 -0.114384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334996 0.000000 3 H 1.087322 2.121534 0.000000 4 H 1.086523 2.118415 1.846861 0.000000 5 C 2.508230 1.503818 3.502924 2.768361 0.000000 6 H 2.094478 1.090918 2.440578 3.075708 2.218532 7 H 2.712239 2.146248 3.783058 2.577253 1.096971 8 H 3.359802 2.153042 4.255391 3.750464 1.097083 9 C 3.046697 3.200308 3.572290 2.985695 3.323362 10 C 3.200307 3.020948 4.039654 3.007717 2.538123 11 H 3.572290 4.039654 3.946385 3.291504 4.250249 12 H 2.985696 3.007718 3.291505 3.289566 3.448332 13 C 3.323362 2.538123 4.250249 3.448332 1.565417 14 H 3.790278 3.770794 4.681783 3.295159 3.100168 15 H 3.703143 2.777502 4.454470 4.081728 2.178624 16 H 4.289067 3.468172 5.271805 4.287166 2.178431 6 7 8 9 10 6 H 0.000000 7 H 3.063248 0.000000 8 H 2.445775 1.764209 0.000000 9 C 3.790279 3.703143 4.289067 0.000000 10 C 3.770795 2.777502 3.468172 1.334996 0.000000 11 H 4.681784 4.454470 5.271805 1.087322 2.121534 12 H 3.295160 4.081729 4.287167 1.086523 2.118416 13 C 3.100169 2.178624 2.178431 2.508230 1.503818 14 H 4.653664 2.959327 4.020494 2.094478 1.090918 15 H 2.959327 3.073528 2.499106 2.712239 2.146248 16 H 4.020494 2.499106 2.456329 3.359802 2.153042 11 12 13 14 15 11 H 0.000000 12 H 1.846861 0.000000 13 C 3.502924 2.768362 0.000000 14 H 2.440578 3.075708 2.218532 0.000000 15 H 3.783058 2.577253 1.096971 3.063248 0.000000 16 H 4.255391 3.750464 1.097083 2.445776 1.764209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6389746 3.2155210 2.1544747 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4668537228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603571893 A.U. after 10 cycles Convg = 0.5149D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D+00 6.50D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D-02 4.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D-08 2.99D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-11 8.26D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D-14 2.67D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005837366 -0.000635398 -0.000300602 2 6 0.001599496 -0.000315682 -0.000203891 3 1 0.000675772 -0.000232921 -0.000041460 4 1 0.000563715 0.000068061 -0.000028878 5 6 -0.000389415 0.001016728 -0.000871997 6 1 0.000075012 -0.000154741 -0.000012926 7 1 -0.000133544 0.000212318 -0.000055439 8 1 -0.000050616 0.000041721 -0.000236114 9 6 -0.005837369 -0.000635525 0.000300596 10 6 -0.001599476 -0.000315713 0.000203887 11 1 -0.000675767 -0.000232935 0.000041457 12 1 -0.000563721 0.000068050 0.000028878 13 6 0.000389397 0.001016736 0.000872009 14 1 -0.000075004 -0.000154743 0.000012924 15 1 0.000133540 0.000212321 0.000055441 16 1 0.000050616 0.000041722 0.000236116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837369 RMS 0.001294315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 6.14753 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513406 1.191939 -0.341524 2 6 0 1.493714 0.005315 0.269431 3 1 0 2.011401 2.054921 0.093723 4 1 0 1.036486 1.345534 -1.305865 5 6 0 0.744145 -1.194764 -0.240731 6 1 0 1.969099 -0.095583 1.246206 7 1 0 0.756939 -1.211432 -1.337571 8 1 0 1.220437 -2.122540 0.100217 9 6 0 -1.513431 1.191907 0.341525 10 6 0 -1.493714 0.005283 -0.269431 11 1 0 -2.011444 2.054879 -0.093723 12 1 0 -1.036515 1.345512 1.305866 13 6 0 -0.744120 -1.194780 0.240730 14 1 0 -1.969096 -0.095625 -1.246206 15 1 0 -0.756914 -1.211448 1.337571 16 1 0 -1.220392 -2.122565 -0.100217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334815 0.000000 3 H 1.087280 2.121264 0.000000 4 H 1.086737 2.118207 1.847305 0.000000 5 C 2.509636 1.504097 3.504034 2.770034 0.000000 6 H 2.094339 1.090991 2.440221 3.075655 2.218038 7 H 2.709344 2.146104 3.780389 2.572398 1.097042 8 H 3.356596 2.151994 4.251688 3.746791 1.097209 9 C 3.102950 3.233593 3.637394 3.039666 3.336446 10 C 3.233593 3.035638 4.076607 3.045059 2.539478 11 H 3.637394 4.076607 4.027209 3.355940 4.263222 12 H 3.039667 3.045060 3.355941 3.334437 3.466369 13 C 3.336446 2.539479 4.263222 3.466368 1.564204 14 H 3.821530 3.781323 4.718539 3.333770 3.095281 15 H 3.708097 2.772501 4.458687 4.091723 2.178185 16 H 4.303234 3.468557 5.285215 4.309849 2.177146 6 7 8 9 10 6 H 0.000000 7 H 3.064368 0.000000 8 H 2.445882 1.764137 0.000000 9 C 3.821531 3.708097 4.303234 0.000000 10 C 3.781323 2.772501 3.468557 1.334815 0.000000 11 H 4.718540 4.458687 5.285215 1.087280 2.121264 12 H 3.333772 4.091723 4.309850 1.086737 2.118207 13 C 3.095282 2.178185 2.177146 2.509636 1.504097 14 H 4.660633 2.946972 4.011778 2.094339 1.090991 15 H 2.946973 3.073782 2.504206 2.709344 2.146104 16 H 4.011778 2.504206 2.449045 3.356596 2.151994 11 12 13 14 15 11 H 0.000000 12 H 1.847305 0.000000 13 C 3.504034 2.770035 0.000000 14 H 2.440221 3.075655 2.218038 0.000000 15 H 3.780389 2.572397 1.097042 3.064368 0.000000 16 H 4.251687 3.746791 1.097209 2.445882 1.764137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6615227 3.1537828 2.1325853 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9945303213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604454118 A.U. after 10 cycles Convg = 0.3866D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D+00 6.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.08D-02 4.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-08 2.75D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-11 8.48D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.52D-14 2.64D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005064352 -0.000615653 -0.000203580 2 6 0.001344836 -0.000273984 -0.000212423 3 1 0.000569169 -0.000207066 -0.000016560 4 1 0.000518321 0.000053410 -0.000025468 5 6 -0.000360308 0.000929576 -0.000874975 6 1 0.000035161 -0.000132855 -0.000007266 7 1 -0.000130600 0.000201514 -0.000047444 8 1 -0.000048014 0.000045129 -0.000232799 9 6 -0.005064357 -0.000615760 0.000203573 10 6 -0.001344817 -0.000274008 0.000212420 11 1 -0.000569166 -0.000207078 0.000016558 12 1 -0.000518326 0.000053400 0.000025467 13 6 0.000360294 0.000929585 0.000874988 14 1 -0.000035154 -0.000132856 0.000007265 15 1 0.000130595 0.000201517 0.000047445 16 1 0.000048014 0.000045130 0.000232800 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064357 RMS 0.001127925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 6.47116 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541689 1.188817 -0.342883 2 6 0 1.500971 0.003137 0.268497 3 1 0 2.050549 2.044308 0.094493 4 1 0 1.070625 1.349169 -1.309227 5 6 0 0.741916 -1.189399 -0.245858 6 1 0 1.971082 -0.104624 1.247178 7 1 0 0.747754 -1.197532 -1.342923 8 1 0 1.218035 -2.121201 0.084588 9 6 0 -1.541714 1.188784 0.342883 10 6 0 -1.500971 0.003106 -0.268497 11 1 0 -2.050592 2.044264 -0.094493 12 1 0 -1.070654 1.349146 1.309228 13 6 0 -0.741891 -1.189414 0.245858 14 1 0 -1.971079 -0.104665 -1.247179 15 1 0 -0.747729 -1.197548 1.342923 16 1 0 -1.217991 -2.121227 -0.084588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334645 0.000000 3 H 1.087244 2.121011 0.000000 4 H 1.086939 2.118068 1.847674 0.000000 5 C 2.510968 1.504283 3.505027 2.771846 0.000000 6 H 2.094197 1.091070 2.439858 3.075638 2.217372 7 H 2.706487 2.146070 3.777957 2.567307 1.097111 8 H 3.353163 2.150974 4.247898 3.742715 1.097333 9 C 3.158742 3.266378 3.701077 3.095078 3.349229 10 C 3.266378 3.049594 4.112367 3.083522 2.540300 11 H 3.701077 4.112367 4.105492 3.420633 4.275229 12 H 3.095079 3.083524 3.420634 3.382511 3.485386 13 C 3.349229 2.540300 4.275229 3.485385 1.563160 14 H 3.851024 3.789990 4.753068 3.371861 3.088629 15 H 3.711888 2.766350 4.460781 4.101960 2.177920 16 H 4.317284 3.468479 5.297839 4.333722 2.176131 6 7 8 9 10 6 H 0.000000 7 H 3.065877 0.000000 8 H 2.446483 1.764119 0.000000 9 C 3.851025 3.711888 4.317284 0.000000 10 C 3.789991 2.766350 3.468479 1.334645 0.000000 11 H 4.753069 4.460781 5.297839 1.087244 2.121011 12 H 3.371863 4.101961 4.333723 1.086939 2.118068 13 C 3.088630 2.177920 2.176131 2.510968 1.504283 14 H 4.665024 2.931822 4.001308 2.094197 1.091070 15 H 2.931823 3.074124 2.510134 2.706487 2.146070 16 H 4.001309 2.510134 2.441894 3.353163 2.150974 11 12 13 14 15 11 H 0.000000 12 H 1.847674 0.000000 13 C 3.505027 2.771846 0.000000 14 H 2.439858 3.075638 2.217372 0.000000 15 H 3.777957 2.567307 1.097111 3.065877 0.000000 16 H 4.247898 3.742715 1.097333 2.446483 1.764119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6853101 3.0944289 2.1115060 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5460850331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605225208 A.U. after 10 cycles Convg = 0.3323D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.48D+00 6.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.98D-02 4.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.65D-08 2.69D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-11 8.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.35D-14 2.61D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004395759 -0.000590868 -0.000132873 2 6 0.001118562 -0.000227180 -0.000214323 3 1 0.000480108 -0.000185349 0.000000988 4 1 0.000475114 0.000039928 -0.000020045 5 6 -0.000332137 0.000838648 -0.000848239 6 1 0.000003979 -0.000111650 -0.000005956 7 1 -0.000124146 0.000187679 -0.000036520 8 1 -0.000046099 0.000048849 -0.000223362 9 6 -0.004395764 -0.000590958 0.000132866 10 6 -0.001118546 -0.000227198 0.000214322 11 1 -0.000480105 -0.000185360 -0.000000991 12 1 -0.000475117 0.000039918 0.000020043 13 6 0.000332125 0.000838658 0.000848251 14 1 -0.000003974 -0.000111650 0.000005956 15 1 0.000124142 0.000187683 0.000036521 16 1 0.000046098 0.000048851 0.000223363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395764 RMS 0.000982830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 6.79479 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569810 1.185475 -0.344030 2 6 0 1.507823 0.000952 0.267458 3 1 0 2.088520 2.033462 0.096301 4 1 0 1.106138 1.352486 -1.313034 5 6 0 0.739572 -1.183854 -0.251414 6 1 0 1.971251 -0.113430 1.248665 7 1 0 0.737886 -1.182893 -1.348588 8 1 0 1.215635 -2.119714 0.067860 9 6 0 -1.569835 1.185442 0.344030 10 6 0 -1.507823 0.000920 -0.267458 11 1 0 -2.088563 2.033418 -0.096301 12 1 0 -1.106168 1.352463 1.313034 13 6 0 -0.739547 -1.183869 0.251414 14 1 0 -1.971247 -0.113471 -1.248666 15 1 0 -0.737861 -1.182909 1.348588 16 1 0 -1.215591 -2.119739 -0.067860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334487 0.000000 3 H 1.087214 2.120755 0.000000 4 H 1.087130 2.118006 1.847979 0.000000 5 C 2.512288 1.504394 3.505950 2.773883 0.000000 6 H 2.094036 1.091154 2.439434 3.075651 2.216547 7 H 2.703776 2.146135 3.775825 2.562230 1.097175 8 H 3.349532 2.149985 4.244008 3.738319 1.097455 9 C 3.214156 3.298615 3.763518 3.151920 3.361767 10 C 3.298614 3.062720 4.146954 3.122940 2.540616 11 H 3.763518 4.146954 4.181521 3.485717 4.286402 12 H 3.151921 3.122942 3.485718 3.433735 3.505304 13 C 3.361767 2.540616 4.286402 3.505303 1.562251 14 H 3.878751 3.796795 4.785391 3.409322 3.080385 15 H 3.714774 2.759251 4.461131 4.112517 2.177801 16 H 4.331185 3.467961 5.309724 4.358582 2.175370 6 7 8 9 10 6 H 0.000000 7 H 3.067681 0.000000 8 H 2.447536 1.764144 0.000000 9 C 3.878752 3.714774 4.331186 0.000000 10 C 3.796796 2.759251 3.467961 1.334487 0.000000 11 H 4.785392 4.461131 5.309725 1.087214 2.120755 12 H 3.409324 4.112518 4.358583 1.087130 2.118006 13 C 3.080385 2.177801 2.175370 2.512288 1.504394 14 H 4.666900 2.914284 3.989295 2.094036 1.091154 15 H 2.914285 3.074506 2.516747 2.703776 2.146135 16 H 3.989295 2.516747 2.435011 3.349532 2.149985 11 12 13 14 15 11 H 0.000000 12 H 1.847979 0.000000 13 C 3.505950 2.773883 0.000000 14 H 2.439434 3.075651 2.216547 0.000000 15 H 3.775825 2.562230 1.097175 3.067681 0.000000 16 H 4.244008 3.738320 1.097455 2.447536 1.764144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7102354 3.0373387 2.0911724 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1197012229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605900164 A.U. after 10 cycles Convg = 0.3022D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.36D+00 6.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.81D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-08 2.65D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.68D-11 8.80D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.19D-14 2.58D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003827654 -0.000567475 -0.000091541 2 6 0.000928938 -0.000175885 -0.000209436 3 1 0.000406782 -0.000167162 0.000011395 4 1 0.000436929 0.000025832 -0.000014355 5 6 -0.000302299 0.000751439 -0.000794257 6 1 -0.000019406 -0.000090844 -0.000007442 7 1 -0.000114529 0.000172033 -0.000024107 8 1 -0.000044588 0.000052109 -0.000208203 9 6 -0.003827654 -0.000567550 0.000091535 10 6 -0.000928928 -0.000175901 0.000209434 11 1 -0.000406780 -0.000167171 -0.000011396 12 1 -0.000436931 0.000025822 0.000014354 13 6 0.000302290 0.000751450 0.000794266 14 1 0.000019410 -0.000090844 0.000007443 15 1 0.000114526 0.000172036 0.000024107 16 1 0.000044587 0.000052111 0.000208204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827654 RMS 0.000858569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32365 NET REACTION COORDINATE UP TO THIS POINT = 7.11844 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597814 1.181880 -0.345119 2 6 0 1.514261 -0.001158 0.266361 3 1 0 2.125450 2.022410 0.098819 4 1 0 1.143054 1.355244 -1.317426 5 6 0 0.737158 -1.178166 -0.257206 6 1 0 1.969675 -0.121734 1.250669 7 1 0 0.727648 -1.167778 -1.354347 8 1 0 1.213214 -2.118027 0.050524 9 6 0 -1.597840 1.181847 0.345119 10 6 0 -1.514261 -0.001189 -0.266361 11 1 0 -2.125493 2.022365 -0.098820 12 1 0 -1.143084 1.355220 1.317426 13 6 0 -0.737133 -1.178182 0.257206 14 1 0 -1.969671 -0.121775 -1.250670 15 1 0 -0.727624 -1.167793 1.354348 16 1 0 -1.213170 -2.118052 -0.050524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334342 0.000000 3 H 1.087185 2.120483 0.000000 4 H 1.087310 2.118018 1.848233 0.000000 5 C 2.513619 1.504447 3.506822 2.776145 0.000000 6 H 2.093855 1.091240 2.438930 3.075691 2.215589 7 H 2.701227 2.146266 3.773969 2.557257 1.097232 8 H 3.345719 2.149034 4.240015 3.733606 1.097572 9 C 3.269347 3.330297 3.824931 3.210392 3.374117 10 C 3.330296 3.075019 4.180408 3.163221 2.540521 11 H 3.824931 4.180408 4.255535 3.551542 4.296889 12 H 3.210393 3.163223 3.551543 3.488390 3.526020 13 C 3.374117 2.540521 4.296889 3.526019 1.561458 14 H 3.904676 3.801805 4.815462 3.446026 3.070807 15 H 3.717098 2.751509 4.460245 4.123533 2.177796 16 H 4.344879 3.467065 5.320913 4.384132 2.174829 6 7 8 9 10 6 H 0.000000 7 H 3.069683 0.000000 8 H 2.449034 1.764202 0.000000 9 C 3.904678 3.717098 4.344879 0.000000 10 C 3.801805 2.751509 3.467064 1.334342 0.000000 11 H 4.815463 4.460245 5.320913 1.087185 2.120483 12 H 3.446029 4.123534 4.384132 1.087310 2.118018 13 C 3.070808 2.177796 2.174829 2.513619 1.504447 14 H 4.666385 2.894893 3.976039 2.093855 1.091240 15 H 2.894894 3.074873 2.523836 2.701227 2.146266 16 H 3.976040 2.523836 2.428487 3.345719 2.149034 11 12 13 14 15 11 H 0.000000 12 H 1.848233 0.000000 13 C 3.506822 2.776146 0.000000 14 H 2.438929 3.075691 2.215589 0.000000 15 H 3.773969 2.557257 1.097232 3.069683 0.000000 16 H 4.240014 3.733606 1.097572 2.449034 1.764202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7362988 2.9822579 2.0714971 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7127092386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606492931 A.U. after 9 cycles Convg = 0.9540D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D+00 6.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-08 2.67D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-11 8.88D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D-14 2.52D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003347222 -0.000550738 -0.000081484 2 6 0.000775601 -0.000120554 -0.000198037 3 1 0.000346851 -0.000151079 0.000015253 4 1 0.000404472 0.000009512 -0.000007870 5 6 -0.000269912 0.000673197 -0.000718728 6 1 -0.000036825 -0.000069860 -0.000010112 7 1 -0.000102124 0.000155338 -0.000012190 8 1 -0.000043036 0.000054227 -0.000188509 9 6 -0.003347214 -0.000550804 0.000081481 10 6 -0.000775598 -0.000120569 0.000198035 11 1 -0.000346848 -0.000151087 -0.000015253 12 1 -0.000404473 0.000009502 0.000007870 13 6 0.000269901 0.000673207 0.000718734 14 1 0.000036826 -0.000069859 0.000010113 15 1 0.000102120 0.000155341 0.000012190 16 1 0.000043035 0.000054228 0.000188510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347222 RMS 0.000752780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32365 NET REACTION COORDINATE UP TO THIS POINT = 7.44209 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625757 1.177969 -0.346358 2 6 0 1.520311 -0.003093 0.265268 3 1 0 2.161460 2.011203 0.101582 4 1 0 1.181404 1.357055 -1.322612 5 6 0 0.734736 -1.172353 -0.263018 6 1 0 1.966429 -0.129207 1.253228 7 1 0 0.717405 -1.152446 -1.359980 8 1 0 1.210747 -2.116087 0.033112 9 6 0 -1.625782 1.177935 0.346358 10 6 0 -1.520311 -0.003125 -0.265269 11 1 0 -2.161502 2.011158 -0.101582 12 1 0 -1.181434 1.357030 1.322612 13 6 0 -0.734711 -1.172368 0.263018 14 1 0 -1.966425 -0.129248 -1.253229 15 1 0 -0.717381 -1.152461 1.359980 16 1 0 -1.210702 -2.116112 -0.033112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334209 0.000000 3 H 1.087155 2.120201 0.000000 4 H 1.087471 2.118071 1.848444 0.000000 5 C 2.514931 1.504455 3.507635 2.778517 0.000000 6 H 2.093667 1.091325 2.438377 3.075742 2.214548 7 H 2.698772 2.146416 3.772285 2.552310 1.097279 8 H 3.341712 2.148132 4.235926 3.728480 1.097686 9 C 3.324509 3.361444 3.885544 3.270755 3.386331 10 C 3.361443 3.086560 4.212782 3.204267 2.540145 11 H 3.885544 4.212783 4.327734 3.618534 4.306854 12 H 3.270756 3.204269 3.618535 3.546860 3.547352 13 C 3.386330 2.540145 4.306854 3.547351 1.560765 14 H 3.928741 3.805139 4.843189 3.481773 3.060205 15 H 3.719245 2.743484 4.458706 4.135136 2.177880 16 H 4.358279 3.465879 5.331449 4.409974 2.174458 6 7 8 9 10 6 H 0.000000 7 H 3.071797 0.000000 8 H 2.451006 1.764283 0.000000 9 C 3.928742 3.719246 4.358279 0.000000 10 C 3.805140 2.743484 3.465879 1.334209 0.000000 11 H 4.843190 4.458706 5.331450 1.087155 2.120201 12 H 3.481775 4.135137 4.409975 1.087471 2.118071 13 C 3.060206 2.177880 2.174458 2.514931 1.504455 14 H 4.663654 2.874244 3.961896 2.093667 1.091325 15 H 2.874245 3.075190 2.531171 2.698772 2.146416 16 H 3.961897 2.531171 2.422354 3.341712 2.148132 11 12 13 14 15 11 H 0.000000 12 H 1.848444 0.000000 13 C 3.507635 2.778517 0.000000 14 H 2.438377 3.075742 2.214548 0.000000 15 H 3.772285 2.552310 1.097279 3.071797 0.000000 16 H 4.235926 3.728480 1.097686 2.451006 1.764283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7636286 2.9288738 2.0523926 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3225457665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607014756 A.U. after 10 cycles Convg = 0.3220D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D+00 6.69D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-02 4.41D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.55D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.26D-08 2.70D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.54D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-14 2.46D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934331 -0.000541098 -0.000095495 2 6 0.000651598 -0.000061744 -0.000181163 3 1 0.000297548 -0.000135721 0.000013790 4 1 0.000372295 -0.000008805 0.000001103 5 6 -0.000235065 0.000604220 -0.000627877 6 1 -0.000049265 -0.000048760 -0.000013382 7 1 -0.000087323 0.000137362 -0.000002483 8 1 -0.000040906 0.000054585 -0.000165501 9 6 -0.002934315 -0.000541157 0.000095494 10 6 -0.000651601 -0.000061759 0.000181162 11 1 -0.000297545 -0.000135727 -0.000013789 12 1 -0.000372294 -0.000008814 -0.000001102 13 6 0.000235052 0.000604227 0.000627878 14 1 0.000049264 -0.000048759 0.000013383 15 1 0.000087320 0.000137364 0.000002482 16 1 0.000040905 0.000054586 0.000165501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934331 RMS 0.000661354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32365 NET REACTION COORDINATE UP TO THIS POINT = 7.76574 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653692 1.173674 -0.347939 2 6 0 1.526043 -0.004767 0.264243 3 1 0 2.196750 1.999881 0.104068 4 1 0 1.220947 1.357567 -1.328647 5 6 0 0.732368 -1.166413 -0.268647 6 1 0 1.961762 -0.135590 1.256314 7 1 0 0.707517 -1.137146 -1.365292 8 1 0 1.208214 -2.113845 0.016134 9 6 0 -1.653717 1.173639 0.347939 10 6 0 -1.526043 -0.004799 -0.264243 11 1 0 -2.196792 1.999835 -0.104068 12 1 0 -1.220977 1.357541 1.328647 13 6 0 -0.732343 -1.166428 0.268647 14 1 0 -1.961758 -0.135631 -1.256315 15 1 0 -0.707493 -1.137161 1.365292 16 1 0 -1.208169 -2.113870 -0.016134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334086 0.000000 3 H 1.087125 2.119933 0.000000 4 H 1.087599 2.118097 1.848629 0.000000 5 C 2.516174 1.504431 3.508383 2.780789 0.000000 6 H 2.093492 1.091408 2.437853 3.075768 2.213484 7 H 2.696321 2.146544 3.770647 2.547263 1.097317 8 H 3.337481 2.147273 4.231746 3.722808 1.097796 9 C 3.379822 3.392126 3.945661 3.332936 3.398445 10 C 3.392126 3.097503 4.244241 3.245759 2.539643 11 H 3.945661 4.244241 4.398469 3.686874 4.316502 12 H 3.332937 3.245760 3.686875 3.608906 3.568929 13 C 3.398444 2.539643 4.316502 3.568928 1.560149 14 H 3.951064 3.807096 4.868700 3.516317 3.048985 15 H 3.721601 2.735564 4.457168 4.147271 2.178030 16 H 4.371303 3.464512 5.341430 4.435558 2.174195 6 7 8 9 10 6 H 0.000000 7 H 3.073933 0.000000 8 H 2.453441 1.764363 0.000000 9 C 3.951065 3.721601 4.371304 0.000000 10 C 3.807096 2.735564 3.464512 1.334086 0.000000 11 H 4.868701 4.457168 5.341430 1.087125 2.119933 12 H 3.516319 4.147272 4.435558 1.087599 2.118097 13 C 3.048986 2.178030 2.174195 2.516174 1.504431 14 H 4.659110 2.853057 3.947300 2.093492 1.091408 15 H 2.853058 3.075442 2.538517 2.696321 2.146545 16 H 3.947300 2.538517 2.416598 3.337481 2.147273 11 12 13 14 15 11 H 0.000000 12 H 1.848629 0.000000 13 C 3.508383 2.780789 0.000000 14 H 2.437853 3.075768 2.213484 0.000000 15 H 3.770647 2.547263 1.097317 3.073933 0.000000 16 H 4.231746 3.722808 1.097796 2.453441 1.764363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7924788 2.8768599 2.0337492 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9468105423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607472971 A.U. after 10 cycles Convg = 0.4203D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.35D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.03D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-02 4.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.42D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-08 2.70D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-11 8.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-14 2.40D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002565036 -0.000534494 -0.000117844 2 6 0.000549530 -0.000002008 -0.000160328 3 1 0.000255993 -0.000120554 0.000008721 4 1 0.000335274 -0.000025621 0.000009981 5 6 -0.000197416 0.000540272 -0.000526472 6 1 -0.000055583 -0.000028897 -0.000017557 7 1 -0.000071101 0.000118157 0.000004369 8 1 -0.000037963 0.000053182 -0.000140135 9 6 -0.002565016 -0.000534548 0.000117846 10 6 -0.000549535 -0.000002022 0.000160328 11 1 -0.000255990 -0.000120559 -0.000008720 12 1 -0.000335270 -0.000025629 -0.000009980 13 6 0.000197401 0.000540275 0.000526469 14 1 0.000055581 -0.000028896 0.000017557 15 1 0.000071098 0.000118158 -0.000004369 16 1 0.000037961 0.000053182 0.000140134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565036 RMS 0.000579338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 8.08938 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681673 1.168947 -0.350004 2 6 0 1.531548 -0.006106 0.263336 3 1 0 2.231606 1.988450 0.105806 4 1 0 1.261243 1.356585 -1.335448 5 6 0 0.730116 -1.160350 -0.273905 6 1 0 1.956100 -0.140730 1.259815 7 1 0 0.698319 -1.122139 -1.370126 8 1 0 1.205615 -2.111259 0.000080 9 6 0 -1.681698 1.168912 0.350004 10 6 0 -1.531548 -0.006138 -0.263336 11 1 0 -2.231648 1.988403 -0.105806 12 1 0 -1.261273 1.356558 1.335448 13 6 0 -0.730091 -1.160365 0.273905 14 1 0 -1.956096 -0.140771 -1.259815 15 1 0 -0.698296 -1.122153 1.370126 16 1 0 -1.205571 -2.111284 -0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333969 0.000000 3 H 1.087095 2.119706 0.000000 4 H 1.087690 2.118042 1.848803 0.000000 5 C 2.517315 1.504394 3.509074 2.782792 0.000000 6 H 2.093342 1.091485 2.437427 3.075739 2.212455 7 H 2.693828 2.146625 3.768966 2.542077 1.097347 8 H 3.333008 2.146440 4.227464 3.716541 1.097905 9 C 3.435444 3.422445 4.005650 3.396598 3.410508 10 C 3.422444 3.108044 4.275041 3.287266 2.539181 11 H 4.005649 4.275042 4.468268 3.756528 4.326078 12 H 3.396598 3.287267 3.756529 3.673796 3.590331 13 C 3.410508 2.539181 4.326078 3.590330 1.559584 14 H 3.971963 3.808122 4.892378 3.549517 3.037646 15 H 3.724545 2.728140 4.456308 4.159816 2.178223 16 H 4.383896 3.463089 5.351002 4.460325 2.173969 6 7 8 9 10 6 H 0.000000 7 H 3.075998 0.000000 8 H 2.456246 1.764419 0.000000 9 C 3.971964 3.724546 4.383896 0.000000 10 C 3.808122 2.728140 3.463089 1.333969 0.000000 11 H 4.892379 4.456308 5.351002 1.087095 2.119706 12 H 3.549519 4.159816 4.460325 1.087690 2.118042 13 C 3.037647 2.178223 2.173969 2.517315 1.504394 14 H 4.653366 2.832167 3.932757 2.093342 1.091485 15 H 2.832168 3.075632 2.545630 2.693828 2.146625 16 H 3.932757 2.545630 2.411186 3.333008 2.146440 11 12 13 14 15 11 H 0.000000 12 H 1.848803 0.000000 13 C 3.509074 2.782792 0.000000 14 H 2.437427 3.075739 2.212455 0.000000 15 H 3.768966 2.542077 1.097347 3.075998 0.000000 16 H 4.227464 3.716540 1.097905 2.456246 1.764419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8231117 2.8259166 2.0154277 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5826335724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607872122 A.U. after 10 cycles Convg = 0.5614D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.91D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-02 4.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-08 2.70D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 8.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-14 2.35D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002226682 -0.000526795 -0.000137143 2 6 0.000462773 0.000056177 -0.000138376 3 1 0.000219578 -0.000106201 0.000002024 4 1 0.000293984 -0.000037666 0.000014366 5 6 -0.000157667 0.000477676 -0.000420069 6 1 -0.000055794 -0.000011536 -0.000021934 7 1 -0.000054872 0.000098445 0.000008347 8 1 -0.000033977 0.000049937 -0.000113459 9 6 -0.002226662 -0.000526843 0.000137146 10 6 -0.000462781 0.000056161 0.000138378 11 1 -0.000219575 -0.000106204 -0.000002023 12 1 -0.000293976 -0.000037670 -0.000014363 13 6 0.000157652 0.000477674 0.000420062 14 1 0.000055791 -0.000011536 0.000021934 15 1 0.000054869 0.000098445 -0.000008347 16 1 0.000033975 0.000049937 0.000113458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226682 RMS 0.000504188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 8.41301 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709743 1.163752 -0.352689 2 6 0 1.536863 -0.007024 0.262595 3 1 0 2.266247 1.976915 0.106421 4 1 0 1.301979 1.354001 -1.343018 5 6 0 0.728048 -1.154196 -0.278604 6 1 0 1.949764 -0.144448 1.263654 7 1 0 0.690145 -1.107741 -1.374339 8 1 0 1.202992 -2.108304 -0.014526 9 6 0 -1.709767 1.163716 0.352689 10 6 0 -1.536863 -0.007056 -0.262595 11 1 0 -2.266288 1.976867 -0.106421 12 1 0 -1.302007 1.353973 1.343019 13 6 0 -0.728024 -1.154212 0.278604 14 1 0 -1.949761 -0.144489 -1.263654 15 1 0 -0.690122 -1.107756 1.374339 16 1 0 -1.202948 -2.108330 0.014526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333858 0.000000 3 H 1.087066 2.119529 0.000000 4 H 1.087759 2.117912 1.848976 0.000000 5 C 2.518352 1.504355 3.509723 2.784497 0.000000 6 H 2.093218 1.091555 2.437115 3.075665 2.211502 7 H 2.691288 2.146640 3.767207 2.536828 1.097374 8 H 3.328289 2.145611 4.223051 3.709751 1.098012 9 C 3.491505 3.452443 4.065788 3.461538 3.422601 10 C 3.452443 3.118272 4.305341 3.328485 2.538900 11 H 4.065787 4.305341 4.537530 3.827488 4.335811 12 H 3.461538 3.328485 3.827488 3.741061 3.611329 13 C 3.422601 2.538900 4.335811 3.611330 1.559047 14 H 3.991656 3.808527 4.914487 3.581282 3.026631 15 H 3.728501 2.721589 4.456784 4.172858 2.178436 16 H 4.396036 3.461732 5.360315 4.483895 2.173716 6 7 8 9 10 6 H 0.000000 7 H 3.077918 0.000000 8 H 2.459298 1.764435 0.000000 9 C 3.991657 3.728501 4.396036 0.000000 10 C 3.808528 2.721589 3.461732 1.333858 0.000000 11 H 4.914487 4.456784 5.360315 1.087066 2.119529 12 H 3.581282 4.172857 4.483895 1.087759 2.117912 13 C 3.026631 2.178436 2.173716 2.518352 1.504355 14 H 4.646889 2.812332 3.918768 2.093218 1.091555 15 H 2.812332 3.075771 2.552239 2.691288 2.146640 16 H 3.918768 2.552238 2.406115 3.328289 2.145611 11 12 13 14 15 11 H 0.000000 12 H 1.848976 0.000000 13 C 3.509723 2.784497 0.000000 14 H 2.437115 3.075665 2.211502 0.000000 15 H 3.767207 2.536828 1.097374 3.077918 0.000000 16 H 4.223051 3.709750 1.098012 2.459298 1.764435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8556364 2.7758525 1.9973108 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2269732462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608216604 A.U. after 10 cycles Convg = 0.6133D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D-02 4.36D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.16D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-08 2.68D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-11 8.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-14 2.30D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001915955 -0.000516907 -0.000153452 2 6 0.000388212 0.000111121 -0.000118532 3 1 0.000187156 -0.000093025 -0.000004619 4 1 0.000254609 -0.000045370 0.000014654 5 6 -0.000118529 0.000416702 -0.000316691 6 1 -0.000052966 0.000003651 -0.000025664 7 1 -0.000039804 0.000079012 0.000009439 8 1 -0.000028830 0.000044853 -0.000087009 9 6 -0.001915930 -0.000516947 0.000153455 10 6 -0.000388226 0.000111100 0.000118536 11 1 -0.000187154 -0.000093028 0.000004620 12 1 -0.000254601 -0.000045372 -0.000014649 13 6 0.000118516 0.000416697 0.000316681 14 1 0.000052961 0.000003651 0.000025662 15 1 0.000039802 0.000079011 -0.000009439 16 1 0.000028828 0.000044852 0.000087007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915955 RMS 0.000435856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 8.73663 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737893 1.158060 -0.356168 2 6 0 1.541939 -0.007409 0.262052 3 1 0 2.300673 1.965328 0.105621 4 1 0 1.343136 1.349651 -1.351569 5 6 0 0.726239 -1.148020 -0.282576 6 1 0 1.942735 -0.146420 1.267872 7 1 0 0.683305 -1.094330 -1.377820 8 1 0 1.200428 -2.104977 -0.027149 9 6 0 -1.737917 1.158024 0.356169 10 6 0 -1.541939 -0.007442 -0.262052 11 1 0 -2.300714 1.965279 -0.105620 12 1 0 -1.343163 1.349623 1.351569 13 6 0 -0.726215 -1.148035 0.282576 14 1 0 -1.942732 -0.146461 -1.267872 15 1 0 -0.683282 -1.094345 1.377820 16 1 0 -1.200383 -2.105002 0.027148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333760 0.000000 3 H 1.087038 2.119396 0.000000 4 H 1.087825 2.117760 1.849145 0.000000 5 C 2.519299 1.504320 3.510338 2.785977 0.000000 6 H 2.093117 1.091621 2.436889 3.075585 2.210646 7 H 2.688716 2.146586 3.765367 2.531622 1.097400 8 H 3.323332 2.144774 4.218477 3.702554 1.098119 9 C 3.548053 3.482032 4.126103 3.527886 3.434807 10 C 3.482032 3.128096 4.335051 3.369333 2.538891 11 H 4.126103 4.335051 4.606233 3.899875 4.345847 12 H 3.527885 3.369332 3.899875 3.810926 3.631951 13 C 3.434807 2.538891 4.345847 3.631952 1.558530 14 H 4.009985 3.808272 4.934838 3.611411 3.016179 15 H 3.733917 2.716243 4.459157 4.186771 2.178657 16 H 4.407718 3.460550 5.369464 4.506105 2.173388 6 7 8 9 10 6 H 0.000000 7 H 3.079673 0.000000 8 H 2.462528 1.764408 0.000000 9 C 4.009985 3.733917 4.407718 0.000000 10 C 3.808272 2.716243 3.460550 1.333760 0.000000 11 H 4.934837 4.459156 5.369463 1.087038 2.119396 12 H 3.611409 4.186770 4.506104 1.087825 2.117760 13 C 3.016179 2.178657 2.173388 2.519299 1.504320 14 H 4.639704 2.794032 3.905718 2.093117 1.091621 15 H 2.794032 3.075893 2.558061 2.688716 2.146586 16 H 3.905718 2.558061 2.401425 3.323332 2.144774 11 12 13 14 15 11 H 0.000000 12 H 1.849145 0.000000 13 C 3.510338 2.785977 0.000000 14 H 2.436889 3.075585 2.210646 0.000000 15 H 3.765367 2.531622 1.097400 3.079673 0.000000 16 H 4.218477 3.702554 1.098119 2.462528 1.764408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8899591 2.7266580 1.9793666 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8778594791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608511934 A.U. after 10 cycles Convg = 0.5497D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.23D+01 5.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.66D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D-02 4.32D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.04D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-08 2.64D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-11 8.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 2.26D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001633436 -0.000506448 -0.000169447 2 6 0.000324418 0.000162861 -0.000103610 3 1 0.000158596 -0.000080702 -0.000010263 4 1 0.000220711 -0.000051703 0.000015106 5 6 -0.000083261 0.000359181 -0.000223980 6 1 -0.000050580 0.000017816 -0.000029524 7 1 -0.000026856 0.000060840 0.000008105 8 1 -0.000022754 0.000038191 -0.000062431 9 6 -0.001633407 -0.000506479 0.000169449 10 6 -0.000324437 0.000162835 0.000103616 11 1 -0.000158594 -0.000080706 0.000010264 12 1 -0.000220704 -0.000051703 -0.000015100 13 6 0.000083250 0.000359173 0.000223969 14 1 0.000050573 0.000017814 0.000029521 15 1 0.000026854 0.000060839 -0.000008105 16 1 0.000022754 0.000038190 0.000062429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633436 RMS 0.000375244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 9.06021 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766041 1.151846 -0.360636 2 6 0 1.546670 -0.007146 0.261708 3 1 0 2.334696 1.953796 0.103151 4 1 0 1.384806 1.343288 -1.361403 5 6 0 0.724744 -1.141902 -0.285704 6 1 0 1.934765 -0.146247 1.272554 7 1 0 0.678017 -1.082257 -1.380514 8 1 0 1.198027 -2.101293 -0.037360 9 6 0 -1.766065 1.151809 0.360636 10 6 0 -1.546671 -0.007179 -0.261707 11 1 0 -2.334737 1.953747 -0.103151 12 1 0 -1.384833 1.343258 1.361403 13 6 0 -0.724720 -1.141918 0.285703 14 1 0 -1.934763 -0.146288 -1.272554 15 1 0 -0.677994 -1.082272 1.380513 16 1 0 -1.197983 -2.101319 0.037360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333678 0.000000 3 H 1.087010 2.119297 0.000000 4 H 1.087900 2.117631 1.849306 0.000000 5 C 2.520158 1.504292 3.510912 2.787289 0.000000 6 H 2.093041 1.091685 2.436725 3.075532 2.209898 7 H 2.686106 2.146465 3.763438 2.526496 1.097429 8 H 3.318141 2.143932 4.213729 3.695012 1.098227 9 C 3.604997 3.511008 4.186373 3.595841 3.447172 10 C 3.511009 3.137311 4.363892 3.409787 2.539192 11 H 4.186374 4.363891 4.673988 3.973772 4.356236 12 H 3.595839 3.409785 3.973770 3.883887 3.652300 13 C 3.447172 2.539192 4.356237 3.652302 1.558028 14 H 4.026499 3.807059 4.952898 3.639543 3.006343 15 H 3.741149 2.712334 4.463818 4.201975 2.178878 16 H 4.418927 3.459626 5.378486 4.526881 2.172954 6 7 8 9 10 6 H 0.000000 7 H 3.081282 0.000000 8 H 2.465941 1.764343 0.000000 9 C 4.026497 3.741148 4.418927 0.000000 10 C 3.807058 2.712334 3.459626 1.333678 0.000000 11 H 4.952896 4.463817 5.378485 1.087010 2.119297 12 H 3.639539 4.201973 4.526880 1.087900 2.117631 13 C 3.006343 2.178878 2.172954 2.520158 1.504292 14 H 4.631503 2.777465 3.893857 2.093041 1.091685 15 H 2.777465 3.076042 2.562855 2.686106 2.146465 16 H 3.893857 2.562855 2.397175 3.318141 2.143932 11 12 13 14 15 11 H 0.000000 12 H 1.849306 0.000000 13 C 3.510912 2.787289 0.000000 14 H 2.436725 3.075532 2.209898 0.000000 15 H 3.763438 2.526497 1.097429 3.081282 0.000000 16 H 4.213729 3.695012 1.098227 2.465941 1.764343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9258851 2.6784980 1.9616585 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5353571258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608764595 A.U. after 10 cycles Convg = 0.4121D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.36D-02 4.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.91D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.68D-08 2.60D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D-11 8.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.24D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001379904 -0.000498088 -0.000184211 2 6 0.000270215 0.000211688 -0.000095661 3 1 0.000133873 -0.000068932 -0.000014558 4 1 0.000196432 -0.000059085 0.000017965 5 6 -0.000054260 0.000306719 -0.000147101 6 1 -0.000049933 0.000031371 -0.000035384 7 1 -0.000016963 0.000045543 0.000005795 8 1 -0.000016470 0.000030818 -0.000041180 9 6 -0.001379877 -0.000498110 0.000184213 10 6 -0.000270232 0.000211659 0.000095666 11 1 -0.000133870 -0.000068935 0.000014559 12 1 -0.000196427 -0.000059085 -0.000017958 13 6 0.000054250 0.000306710 0.000147092 14 1 0.000049927 0.000031367 0.000035379 15 1 0.000016963 0.000045542 -0.000005795 16 1 0.000016470 0.000030817 0.000041178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379904 RMS 0.000323206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32355 NET REACTION COORDINATE UP TO THIS POINT = 9.38377 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794008 1.145092 -0.366270 2 6 0 1.550871 -0.006120 0.261522 3 1 0 2.367885 1.942497 0.098857 4 1 0 1.427296 1.334549 -1.372924 5 6 0 0.723591 -1.135941 -0.287948 6 1 0 1.925331 -0.143459 1.277811 7 1 0 0.674348 -1.071783 -1.382426 8 1 0 1.195909 -2.097296 -0.044922 9 6 0 -1.794031 1.145054 0.366270 10 6 0 -1.550871 -0.006153 -0.261522 11 1 0 -2.367926 1.942447 -0.098856 12 1 0 -1.427321 1.334519 1.372923 13 6 0 -0.723567 -1.135957 0.287947 14 1 0 -1.925331 -0.143501 -1.277810 15 1 0 -0.674326 -1.071799 1.382426 16 1 0 -1.195864 -2.097322 0.044921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333614 0.000000 3 H 1.086983 2.119217 0.000000 4 H 1.087991 2.117564 1.849445 0.000000 5 C 2.520920 1.504262 3.511425 2.788494 0.000000 6 H 2.092991 1.091753 2.436596 3.075539 2.209253 7 H 2.683421 2.146275 3.761403 2.521400 1.097463 8 H 3.312713 2.143111 4.208815 3.687098 1.098339 9 C 3.662054 3.539003 4.246054 3.665740 3.459677 10 C 3.539005 3.145533 4.391328 3.449953 2.539744 11 H 4.246054 4.391327 4.739937 4.049258 4.366888 12 H 3.665738 3.449950 4.049256 3.960873 3.672614 13 C 3.459678 2.539744 4.366889 3.672616 1.557537 14 H 4.040403 3.804260 4.967726 3.665212 2.996924 15 H 3.750362 2.709907 4.470859 4.218919 2.179090 16 H 4.429634 3.458987 5.387333 4.546316 2.172409 6 7 8 9 10 6 H 0.000000 7 H 3.082792 0.000000 8 H 2.469647 1.764262 0.000000 9 C 4.040400 3.750360 4.429633 0.000000 10 C 3.804258 2.709907 3.458987 1.333614 0.000000 11 H 4.967723 4.470858 5.387332 1.086983 2.119217 12 H 3.665207 4.218917 4.546315 1.087991 2.117564 13 C 2.996923 2.179090 2.172409 2.520920 1.504262 14 H 4.621557 2.762423 3.883228 2.092991 1.091753 15 H 2.762422 3.076253 2.566465 2.683421 2.146275 16 H 3.883227 2.566465 2.393459 3.312713 2.143111 11 12 13 14 15 11 H 0.000000 12 H 1.849445 0.000000 13 C 3.511425 2.788494 0.000000 14 H 2.436596 3.075539 2.209253 0.000000 15 H 3.761403 2.521400 1.097463 3.082792 0.000000 16 H 4.208816 3.687099 1.098339 2.469647 1.764262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9631042 2.6317564 1.9443776 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2026197754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608982659 A.U. after 10 cycles Convg = 0.3228D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.11D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.38D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.26D-02 4.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-08 2.55D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-11 8.55D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-14 2.20D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165985 -0.000496475 -0.000199559 2 6 0.000224119 0.000258813 -0.000091998 3 1 0.000113682 -0.000057685 -0.000017214 4 1 0.000184386 -0.000069422 0.000027700 5 6 -0.000032884 0.000261826 -0.000088170 6 1 -0.000052832 0.000045175 -0.000045787 7 1 -0.000010075 0.000033842 0.000003859 8 1 -0.000010813 0.000023957 -0.000024278 9 6 -0.001165968 -0.000496495 0.000199563 10 6 -0.000224129 0.000258789 0.000092001 11 1 -0.000113680 -0.000057688 0.000017215 12 1 -0.000184384 -0.000069424 -0.000027696 13 6 0.000032878 0.000261819 0.000088164 14 1 0.000052827 0.000045173 0.000045783 15 1 0.000010075 0.000033841 -0.000003859 16 1 0.000010813 0.000023956 0.000024277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165985 RMS 0.000282438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 9.70728 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821561 1.137800 -0.373103 2 6 0 1.554283 -0.004236 0.261487 3 1 0 2.399664 1.931638 0.092830 4 1 0 1.471006 1.323077 -1.386385 5 6 0 0.722779 -1.130238 -0.289324 6 1 0 1.913724 -0.137624 1.283789 7 1 0 0.672261 -1.063056 -1.383602 8 1 0 1.194187 -2.093044 -0.049775 9 6 0 -1.821584 1.137762 0.373104 10 6 0 -1.554284 -0.004269 -0.261487 11 1 0 -2.399704 1.931587 -0.092829 12 1 0 -1.471031 1.323046 1.386384 13 6 0 -0.722755 -1.130253 0.289323 14 1 0 -1.913724 -0.137665 -1.283788 15 1 0 -0.672239 -1.063072 1.383602 16 1 0 -1.194143 -2.093070 0.049773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333563 0.000000 3 H 1.086957 2.119132 0.000000 4 H 1.088097 2.117587 1.849548 0.000000 5 C 2.521574 1.504218 3.511847 2.789649 0.000000 6 H 2.092963 1.091829 2.436466 3.075626 2.208691 7 H 2.680628 2.146015 3.759251 2.516274 1.097502 8 H 3.307037 2.142352 4.203757 3.678728 1.098456 9 C 3.718780 3.565543 4.304385 3.737819 3.472234 10 C 3.565545 3.152252 4.416671 3.489932 2.540393 11 H 4.304385 4.416670 4.802958 4.126254 4.377589 12 H 3.737817 3.489928 4.126251 4.042750 3.693156 13 C 3.472236 2.540393 4.377590 3.693158 1.557049 14 H 4.050742 3.799046 4.978193 3.687911 2.987525 15 H 3.761501 2.708814 4.480063 4.237927 2.179281 16 H 4.439799 3.458597 5.395885 4.564606 2.171778 6 7 8 9 10 6 H 0.000000 7 H 3.084255 0.000000 8 H 2.473821 1.764193 0.000000 9 C 4.050738 3.761499 4.439798 0.000000 10 C 3.799045 2.708814 3.458597 1.333563 0.000000 11 H 4.978190 4.480062 5.395884 1.086957 2.119132 12 H 3.687906 4.237925 4.564604 1.088097 2.117587 13 C 2.987524 2.179281 2.171778 2.521574 1.504218 14 H 4.608883 2.748386 3.873681 2.092963 1.091829 15 H 2.748385 3.076539 2.568843 2.680629 2.146015 16 H 3.873680 2.568843 2.390404 3.307037 2.142352 11 12 13 14 15 11 H 0.000000 12 H 1.849548 0.000000 13 C 3.511847 2.789649 0.000000 14 H 2.436466 3.075626 2.208691 0.000000 15 H 3.759251 2.516274 1.097502 3.084255 0.000000 16 H 4.203757 3.678729 1.098456 2.473821 1.764193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0012486 2.5869667 1.9278013 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8854960439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609175231 A.U. after 10 cycles Convg = 0.3346D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.04D+01 4.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-02 4.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-08 2.50D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 8.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-14 2.17D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997756 -0.000503213 -0.000215691 2 6 0.000187819 0.000304122 -0.000086383 3 1 0.000098721 -0.000047163 -0.000018555 4 1 0.000178401 -0.000082071 0.000049768 5 6 -0.000017741 0.000225548 -0.000044054 6 1 -0.000060141 0.000059847 -0.000063222 7 1 -0.000004787 0.000024432 0.000002666 8 1 -0.000006352 0.000018524 -0.000011603 9 6 -0.000997748 -0.000503238 0.000215695 10 6 -0.000187826 0.000304108 0.000086383 11 1 -0.000098720 -0.000047166 0.000018555 12 1 -0.000178400 -0.000082075 -0.000049768 13 6 0.000017740 0.000225543 0.000044052 14 1 0.000060139 0.000059847 0.000063221 15 1 0.000004787 0.000024432 -0.000002666 16 1 0.000006352 0.000018523 0.000011602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997756 RMS 0.000254076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 10.03077 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848549 1.130004 -0.380898 2 6 0 1.556818 -0.001493 0.261652 3 1 0 2.429787 1.921306 0.085393 4 1 0 1.515858 1.308855 -1.401446 5 6 0 0.722294 -1.124832 -0.289861 6 1 0 1.899737 -0.128684 1.290482 7 1 0 0.671698 -1.056077 -1.384081 8 1 0 1.192908 -2.088584 -0.051990 9 6 0 -1.848571 1.129964 0.380898 10 6 0 -1.556819 -0.001527 -0.261652 11 1 0 -2.429827 1.921255 -0.085392 12 1 0 -1.515883 1.308823 1.401446 13 6 0 -0.722270 -1.124849 0.289861 14 1 0 -1.899737 -0.128726 -1.290481 15 1 0 -0.671676 -1.056093 1.384080 16 1 0 -1.192863 -2.088610 0.051989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333515 0.000000 3 H 1.086933 2.119032 0.000000 4 H 1.088205 2.117684 1.849608 0.000000 5 C 2.522107 1.504158 3.512166 2.790735 0.000000 6 H 2.092947 1.091908 2.436320 3.075770 2.208205 7 H 2.677742 2.145699 3.756999 2.511138 1.097544 8 H 3.301114 2.141670 4.198567 3.669867 1.098580 9 C 3.774789 3.590417 4.360951 3.811579 3.484735 10 C 3.590419 3.157306 4.439679 3.529529 2.541056 11 H 4.360951 4.439677 4.862614 4.204219 4.388202 12 H 3.811578 3.529526 4.204217 4.128881 3.713844 13 C 3.484736 2.541056 4.388203 3.713846 1.556548 14 H 4.057264 3.791185 4.984018 3.707458 2.978005 15 H 3.774347 2.708913 4.491165 4.258807 2.179439 16 H 4.449388 3.458434 5.404085 4.581748 2.171072 6 7 8 9 10 6 H 0.000000 7 H 3.085681 0.000000 8 H 2.478517 1.764142 0.000000 9 C 4.057260 3.774345 4.449387 0.000000 10 C 3.791183 2.708913 3.458434 1.333515 0.000000 11 H 4.984015 4.491164 5.404084 1.086933 2.119032 12 H 3.707453 4.258805 4.581746 1.088205 2.117684 13 C 2.978004 2.179439 2.171072 2.522107 1.504158 14 H 4.593188 2.735145 3.865146 2.092947 1.091908 15 H 2.735144 3.076909 2.570021 2.677743 2.145699 16 H 3.865146 2.570021 2.388035 3.301115 2.141671 11 12 13 14 15 11 H 0.000000 12 H 1.849608 0.000000 13 C 3.512166 2.790735 0.000000 14 H 2.436320 3.075770 2.208205 0.000000 15 H 3.756999 2.511138 1.097544 3.085681 0.000000 16 H 4.198568 3.669868 1.098580 2.478517 1.764142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0402024 2.5444019 1.9120563 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5876005137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609348745 A.U. after 10 cycles Convg = 0.3603D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.97D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.09D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D-02 4.14D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.35D-08 2.43D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-11 8.32D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-14 2.15D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859059 -0.000509436 -0.000223289 2 6 0.000161376 0.000342991 -0.000078570 3 1 0.000086972 -0.000037895 -0.000019332 4 1 0.000171122 -0.000093180 0.000079217 5 6 -0.000005736 0.000193826 -0.000010049 6 1 -0.000067910 0.000072988 -0.000085966 7 1 -0.000000165 0.000015961 0.000002371 8 1 -0.000003343 0.000014767 -0.000002235 9 6 -0.000859055 -0.000509464 0.000223291 10 6 -0.000161382 0.000342985 0.000078569 11 1 -0.000086972 -0.000037898 0.000019332 12 1 -0.000171121 -0.000093185 -0.000079219 13 6 0.000005737 0.000193823 0.000010049 14 1 0.000067910 0.000072990 0.000085967 15 1 0.000000166 0.000015960 -0.000002371 16 1 0.000003344 0.000014767 0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859059 RMS 0.000233307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 10.35428 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874933 1.121758 -0.389345 2 6 0 1.558548 0.002055 0.262038 3 1 0 2.458357 1.911472 0.076868 4 1 0 1.561459 1.292147 -1.417502 5 6 0 0.722124 -1.119728 -0.289590 6 1 0 1.883673 -0.116875 1.297690 7 1 0 0.672604 -1.050819 -1.383896 8 1 0 1.192056 -2.083947 -0.051667 9 6 0 -1.874956 1.121718 0.389345 10 6 0 -1.558549 0.002021 -0.262038 11 1 0 -2.458397 1.911419 -0.076867 12 1 0 -1.561484 1.292114 1.417502 13 6 0 -0.722101 -1.119744 0.289589 14 1 0 -1.883672 -0.116916 -1.297689 15 1 0 -0.672582 -1.050835 1.383896 16 1 0 -1.192011 -2.083973 0.051666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333467 0.000000 3 H 1.086915 2.118919 0.000000 4 H 1.088304 2.117830 1.849630 0.000000 5 C 2.522534 1.504092 3.512401 2.791739 0.000000 6 H 2.092935 1.091982 2.436157 3.075944 2.207796 7 H 2.674849 2.145353 3.754718 2.506128 1.097592 8 H 3.294980 2.141059 4.193258 3.660598 1.098709 9 C 3.829885 3.613696 4.415762 3.886218 3.497121 10 C 3.613698 3.160846 4.460537 3.568469 2.541761 11 H 4.415762 4.460535 4.919156 4.282527 4.398729 12 H 3.886216 3.568466 4.282525 4.217822 3.734435 13 C 3.497122 2.541761 4.398730 3.734437 1.556032 14 H 4.060359 3.780976 4.985677 3.724076 2.968513 15 H 3.788716 2.710181 4.504038 4.281160 2.179565 16 H 4.458402 3.458517 5.411968 4.597634 2.170285 6 7 8 9 10 6 H 0.000000 7 H 3.087044 0.000000 8 H 2.483640 1.764091 0.000000 9 C 4.060356 3.788715 4.458401 0.000000 10 C 3.780975 2.710181 3.458517 1.333467 0.000000 11 H 4.985675 4.504037 5.411967 1.086915 2.118919 12 H 3.724071 4.281158 4.597633 1.088304 2.117830 13 C 2.968513 2.179565 2.170285 2.522534 1.504092 14 H 4.574809 2.722894 3.857704 2.092935 1.091982 15 H 2.722893 3.077368 2.570026 2.674849 2.145353 16 H 3.857704 2.570026 2.386305 3.294981 2.141059 11 12 13 14 15 11 H 0.000000 12 H 1.849630 0.000000 13 C 3.512401 2.791739 0.000000 14 H 2.436157 3.075944 2.207796 0.000000 15 H 3.754718 2.506129 1.097592 3.087044 0.000000 16 H 4.193258 3.660599 1.098709 2.483640 1.764091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0800006 2.5040143 1.8970804 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3082102459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609505875 A.U. after 10 cycles Convg = 0.3862D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.88D+01 4.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.94D+00 6.76D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D-02 4.09D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.25D-08 2.36D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-11 8.17D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 2.08D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739033 -0.000508927 -0.000218605 2 6 0.000138500 0.000373988 -0.000072459 3 1 0.000076127 -0.000030140 -0.000019855 4 1 0.000162328 -0.000101163 0.000108114 5 6 0.000004334 0.000162945 0.000015775 6 1 -0.000072643 0.000082518 -0.000110290 7 1 0.000003683 0.000008256 0.000003407 8 1 -0.000001710 0.000012542 0.000004628 9 6 -0.000739031 -0.000508956 0.000218605 10 6 -0.000138506 0.000373988 0.000072459 11 1 -0.000076127 -0.000030143 0.000019855 12 1 -0.000162328 -0.000101169 -0.000108119 13 6 -0.000004332 0.000162943 -0.000015773 14 1 0.000072644 0.000082521 0.000110293 15 1 -0.000003683 0.000008255 -0.000003407 16 1 0.000001710 0.000012542 -0.000004628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739033 RMS 0.000216410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32354 NET REACTION COORDINATE UP TO THIS POINT = 10.67783 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900677 1.113126 -0.398243 2 6 0 1.559464 0.006389 0.262609 3 1 0 2.485395 1.902140 0.067504 4 1 0 1.607588 1.273170 -1.434149 5 6 0 0.722256 -1.114964 -0.288543 6 1 0 1.865688 -0.102346 1.305196 7 1 0 0.674919 -1.047358 -1.383080 8 1 0 1.191645 -2.079161 -0.048845 9 6 0 -1.900700 1.113085 0.398243 10 6 0 -1.559465 0.006355 -0.262609 11 1 0 -2.485435 1.902086 -0.067504 12 1 0 -1.607614 1.273135 1.434149 13 6 0 -0.722233 -1.114980 0.288543 14 1 0 -1.865687 -0.102386 -1.305195 15 1 0 -0.674897 -1.047374 1.383080 16 1 0 -1.191600 -2.079187 0.048844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333423 0.000000 3 H 1.086903 2.118793 0.000000 4 H 1.088401 2.118027 1.849624 0.000000 5 C 2.522913 1.504033 3.512597 2.792742 0.000000 6 H 2.092916 1.092054 2.435955 3.076145 2.207449 7 H 2.672092 2.145016 3.752540 2.501466 1.097644 8 H 3.288692 2.140516 4.187849 3.651054 1.098843 9 C 3.883923 3.635370 4.468761 3.961234 3.509384 10 C 3.635371 3.162843 4.479271 3.606599 2.542495 11 H 4.468761 4.479269 4.972662 4.360744 4.409165 12 H 3.961233 3.606597 4.360743 4.308672 3.754861 13 C 3.509385 2.542495 4.409166 3.754862 1.555499 14 H 4.060238 3.768488 4.983407 3.737971 2.959112 15 H 3.804530 2.712608 4.518607 4.304816 2.179662 16 H 4.466870 3.458855 5.419557 4.612268 2.169424 6 7 8 9 10 6 H 0.000000 7 H 3.088334 0.000000 8 H 2.489087 1.764031 0.000000 9 C 4.060236 3.804529 4.466869 0.000000 10 C 3.768488 2.712607 3.458855 1.333423 0.000000 11 H 4.983404 4.518606 5.419556 1.086903 2.118793 12 H 3.737968 4.304814 4.612267 1.088401 2.118027 13 C 2.959112 2.179662 2.169425 2.522913 1.504033 14 H 4.553822 2.711774 3.851406 2.092916 1.092054 15 H 2.711773 3.077928 2.568846 2.672093 2.145016 16 H 3.851406 2.568846 2.385246 3.288693 2.140516 11 12 13 14 15 11 H 0.000000 12 H 1.849624 0.000000 13 C 3.512597 2.792742 0.000000 14 H 2.435955 3.076145 2.207449 0.000000 15 H 3.752540 2.501466 1.097644 3.088333 0.000000 16 H 4.187849 3.651055 1.098843 2.489087 1.764031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204723 2.4658157 1.8828363 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0463519921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609649318 A.U. after 10 cycles Convg = 0.7889D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.79D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.86D-02 4.05D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.31D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.14D-08 2.28D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-11 7.99D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-14 2.04D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645157 -0.000507743 -0.000211274 2 6 0.000118406 0.000400389 -0.000067801 3 1 0.000066708 -0.000024080 -0.000020789 4 1 0.000154188 -0.000108291 0.000137817 5 6 0.000012412 0.000135466 0.000035729 6 1 -0.000076279 0.000090057 -0.000135732 7 1 0.000006773 0.000002100 0.000006441 8 1 -0.000001262 0.000012119 0.000009734 9 6 -0.000645155 -0.000507772 0.000211273 10 6 -0.000118413 0.000400392 0.000067802 11 1 -0.000066709 -0.000024082 0.000020789 12 1 -0.000154188 -0.000108297 -0.000137823 13 6 -0.000012409 0.000135465 -0.000035727 14 1 0.000076280 0.000090060 0.000135736 15 1 -0.000006772 0.000002099 -0.000006441 16 1 0.000001263 0.000012119 -0.000009733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645157 RMS 0.000205146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 11.00138 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925752 1.104150 -0.407408 2 6 0 1.559550 0.011484 0.263335 3 1 0 2.510898 1.893323 0.057509 4 1 0 1.654032 1.252080 -1.451007 5 6 0 0.722664 -1.110562 -0.286768 6 1 0 1.845886 -0.085245 1.312807 7 1 0 0.678548 -1.045682 -1.381661 8 1 0 1.191675 -2.074239 -0.043633 9 6 0 -1.925776 1.104108 0.407409 10 6 0 -1.559551 0.011450 -0.263335 11 1 0 -2.510939 1.893269 -0.057509 12 1 0 -1.654057 1.252044 1.451007 13 6 0 -0.722640 -1.110578 0.286768 14 1 0 -1.845886 -0.085285 -1.312806 15 1 0 -0.678526 -1.045698 1.381661 16 1 0 -1.191630 -2.074265 0.043632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333386 0.000000 3 H 1.086894 2.118666 0.000000 4 H 1.088491 2.118247 1.849604 0.000000 5 C 2.523276 1.503988 3.512782 2.793738 0.000000 6 H 2.092887 1.092124 2.435723 3.076347 2.207157 7 H 2.669544 2.144710 3.750530 2.497216 1.097700 8 H 3.282279 2.140048 4.182360 3.641273 1.098981 9 C 3.936774 3.655418 4.519886 4.036165 3.521488 10 C 3.655419 3.163254 4.495881 3.643740 2.543220 11 H 4.519886 4.495880 5.023154 4.438461 4.419474 12 H 4.036164 3.643738 4.438461 4.400584 3.774994 13 C 3.521489 2.543220 4.419475 3.774995 1.554944 14 H 4.057062 3.753742 4.977371 3.749275 2.949813 15 H 3.821633 2.716114 4.534716 4.329505 2.179724 16 H 4.474799 3.459424 5.426847 4.625614 2.168504 6 7 8 9 10 6 H 0.000000 7 H 3.089543 0.000000 8 H 2.494799 1.763958 0.000000 9 C 4.057061 3.821632 4.474799 0.000000 10 C 3.753742 2.716113 3.459424 1.333386 0.000000 11 H 4.977370 4.534715 5.426846 1.086894 2.118666 12 H 3.749273 4.329504 4.625613 1.088491 2.118248 13 C 2.949813 2.179724 2.168504 2.523277 1.503988 14 H 4.530235 2.701827 3.846233 2.092887 1.092124 15 H 2.701827 3.078571 2.566517 2.669545 2.144710 16 H 3.846233 2.566517 2.384901 3.282280 2.140048 11 12 13 14 15 11 H 0.000000 12 H 1.849604 0.000000 13 C 3.512782 2.793738 0.000000 14 H 2.435722 3.076347 2.207157 0.000000 15 H 3.750530 2.497217 1.097700 3.089543 0.000000 16 H 4.182360 3.641274 1.098981 2.494798 1.763958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1615392 2.4298210 1.8693173 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8022039251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609783142 A.U. after 10 cycles Convg = 0.9329D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D+01 4.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.75D-02 4.01D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.03D-08 2.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-11 7.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-14 1.98D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575265 -0.000509615 -0.000204982 2 6 0.000107482 0.000421894 -0.000064177 3 1 0.000059618 -0.000019969 -0.000022700 4 1 0.000146674 -0.000115446 0.000168110 5 6 0.000018904 0.000114852 0.000052309 6 1 -0.000080028 0.000096488 -0.000161368 7 1 0.000009359 -0.000001823 0.000011534 8 1 -0.000001852 0.000013635 0.000013584 9 6 -0.000575260 -0.000509643 0.000204979 10 6 -0.000107492 0.000421896 0.000064178 11 1 -0.000059619 -0.000019971 0.000022700 12 1 -0.000146673 -0.000115453 -0.000168114 13 6 -0.000018901 0.000114851 -0.000052307 14 1 0.000080028 0.000096491 0.000161372 15 1 -0.000009359 -0.000001823 -0.000011533 16 1 0.000001853 0.000013635 -0.000013584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575265 RMS 0.000199222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32357 NET REACTION COORDINATE UP TO THIS POINT = 11.32496 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950195 1.094848 -0.416655 2 6 0 1.558950 0.017250 0.264183 3 1 0 2.535075 1.884953 0.046996 4 1 0 1.700444 1.229049 -1.467648 5 6 0 0.723310 -1.106452 -0.284347 6 1 0 1.824650 -0.065898 1.320289 7 1 0 0.683323 -1.045529 -1.379683 8 1 0 1.192059 -2.069171 -0.036338 9 6 0 -1.950218 1.094806 0.416655 10 6 0 -1.558951 0.017216 -0.264183 11 1 0 -2.535116 1.884898 -0.046996 12 1 0 -1.700470 1.229012 1.467649 13 6 0 -0.723286 -1.106468 0.284347 14 1 0 -1.824649 -0.065938 -1.320289 15 1 0 -0.683301 -1.045546 1.379682 16 1 0 -1.192013 -2.069198 0.036337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333353 0.000000 3 H 1.086887 2.118562 0.000000 4 H 1.088564 2.118423 1.849586 0.000000 5 C 2.523584 1.503957 3.512946 2.794559 0.000000 6 H 2.092861 1.092186 2.435528 3.076509 2.206935 7 H 2.667134 2.144416 3.748617 2.493187 1.097757 8 H 3.275734 2.139644 4.176809 3.631165 1.099119 9 C 3.988437 3.674049 4.569337 4.110470 3.533369 10 C 3.674050 3.162353 4.510690 3.679745 2.543963 11 H 4.569337 4.510689 5.071062 4.515347 4.429655 12 H 4.110469 3.679744 4.515347 4.492459 3.794548 13 C 3.533369 2.543964 4.429656 3.794548 1.554365 14 H 4.051349 3.737140 4.968162 3.758323 2.940738 15 H 3.839716 2.720582 4.552122 4.354689 2.179738 16 H 4.482172 3.460199 5.433839 4.637533 2.167529 6 7 8 9 10 6 H 0.000000 7 H 3.090656 0.000000 8 H 2.500743 1.763868 0.000000 9 C 4.051347 3.839715 4.482171 0.000000 10 C 3.737140 2.720581 3.460199 1.333353 0.000000 11 H 4.968161 4.552121 5.433839 1.086887 2.118562 12 H 3.758321 4.354688 4.637533 1.088564 2.118423 13 C 2.940737 2.179738 2.167529 2.523584 1.503957 14 H 4.504446 2.693149 3.842135 2.092861 1.092186 15 H 2.693149 3.079246 2.563181 2.667134 2.144416 16 H 3.842135 2.563181 2.385180 3.275734 2.139644 11 12 13 14 15 11 H 0.000000 12 H 1.849586 0.000000 13 C 3.512946 2.794559 0.000000 14 H 2.435528 3.076509 2.206935 0.000000 15 H 3.748617 2.493188 1.097757 3.090656 0.000000 16 H 4.176810 3.631166 1.099119 2.500742 1.763868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2035342 2.3958123 1.8564370 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5749190193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609910052 A.U. after 11 cycles Convg = 0.3337D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D+01 4.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.46D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.64D-02 3.97D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.07D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-08 2.17D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.94D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513959 -0.000509662 -0.000195155 2 6 0.000105752 0.000435796 -0.000062581 3 1 0.000053866 -0.000017459 -0.000024851 4 1 0.000139088 -0.000120342 0.000193351 5 6 0.000023817 0.000099428 0.000064766 6 1 -0.000081519 0.000099999 -0.000184379 7 1 0.000011452 -0.000004009 0.000017357 8 1 -0.000003211 0.000016265 0.000016069 9 6 -0.000513951 -0.000509690 0.000195153 10 6 -0.000105764 0.000435798 0.000062583 11 1 -0.000053866 -0.000017461 0.000024850 12 1 -0.000139087 -0.000120348 -0.000193355 13 6 -0.000023813 0.000099426 -0.000064766 14 1 0.000081518 0.000100002 0.000184383 15 1 -0.000011451 -0.000004009 -0.000017357 16 1 0.000003212 0.000016265 -0.000016069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513959 RMS 0.000194544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32360 NET REACTION COORDINATE UP TO THIS POINT = 11.64855 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974059 1.085232 -0.425885 2 6 0 1.557850 0.023581 0.265069 3 1 0 2.558169 1.876931 0.035996 4 1 0 1.746601 1.204236 -1.483802 5 6 0 0.724144 -1.102542 -0.281396 6 1 0 1.802405 -0.044652 1.327385 7 1 0 0.689021 -1.046583 -1.377217 8 1 0 1.192688 -2.063943 -0.027349 9 6 0 -1.974082 1.085188 0.425885 10 6 0 -1.557850 0.023546 -0.265068 11 1 0 -2.558210 1.876874 -0.035996 12 1 0 -1.746627 1.204198 1.483803 13 6 0 -0.724120 -1.102558 0.281395 14 1 0 -1.802405 -0.044692 -1.327385 15 1 0 -0.688998 -1.046600 1.377217 16 1 0 -1.192643 -2.063969 0.027347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333323 0.000000 3 H 1.086879 2.118495 0.000000 4 H 1.088618 2.118519 1.849581 0.000000 5 C 2.523791 1.503942 3.513067 2.795072 0.000000 6 H 2.092859 1.092236 2.435435 3.076624 2.206797 7 H 2.664768 2.144112 3.746708 2.489182 1.097811 8 H 3.269048 2.139300 4.171215 3.620645 1.099257 9 C 4.038977 3.691533 4.617377 4.183846 3.544974 10 C 3.691534 3.160480 4.524079 3.714666 2.544767 11 H 4.617377 4.524078 5.116886 4.591295 4.439707 12 H 4.183845 3.714665 4.591294 4.583593 3.813356 13 C 3.544974 2.544768 4.439707 3.813357 1.553771 14 H 4.043650 3.719123 4.956415 3.765598 2.931994 15 H 3.858465 2.725892 4.570558 4.379936 2.179701 16 H 4.488974 3.461154 5.440529 4.647999 2.166504 6 7 8 9 10 6 H 0.000000 7 H 3.091660 0.000000 8 H 2.506909 1.763759 0.000000 9 C 4.043649 3.858465 4.488974 0.000000 10 C 3.719123 2.725891 3.461154 1.333323 0.000000 11 H 4.956414 4.570557 5.440529 1.086879 2.118495 12 H 3.765597 4.379935 4.647999 1.088618 2.118519 13 C 2.931994 2.179701 2.166504 2.523791 1.503942 14 H 4.476880 2.685791 3.839017 2.092859 1.092236 15 H 2.685791 3.079909 2.559011 2.664769 2.144112 16 H 3.839017 2.559011 2.385958 3.269048 2.139300 11 12 13 14 15 11 H 0.000000 12 H 1.849581 0.000000 13 C 3.513068 2.795072 0.000000 14 H 2.435435 3.076624 2.206797 0.000000 15 H 3.746708 2.489182 1.097811 3.091660 0.000000 16 H 4.171215 3.620646 1.099257 2.506909 1.763759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2468578 2.3635067 1.8440817 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3626760295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610030377 A.U. after 11 cycles Convg = 0.3687D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-02 3.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-05 9.86D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-08 2.10D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-14 1.85D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454241 -0.000504884 -0.000182216 2 6 0.000107110 0.000442332 -0.000062994 3 1 0.000048086 -0.000015799 -0.000026486 4 1 0.000131139 -0.000121126 0.000212770 5 6 0.000026855 0.000085850 0.000071769 6 1 -0.000079635 0.000099906 -0.000204228 7 1 0.000012967 -0.000005341 0.000022568 8 1 -0.000004956 0.000019079 0.000017064 9 6 -0.000454232 -0.000504911 0.000182216 10 6 -0.000107122 0.000442333 0.000062996 11 1 -0.000048087 -0.000015801 0.000026486 12 1 -0.000131137 -0.000121131 -0.000212773 13 6 -0.000026851 0.000085847 -0.000071771 14 1 0.000079633 0.000099909 0.000204231 15 1 -0.000012966 -0.000005341 -0.000022568 16 1 0.000004956 0.000019079 -0.000017064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504911 RMS 0.000189145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 11.97217 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997385 1.075320 -0.435085 2 6 0 1.556356 0.030397 0.265852 3 1 0 2.580325 1.869179 0.024542 4 1 0 1.792454 1.177821 -1.499359 5 6 0 0.725113 -1.098780 -0.278053 6 1 0 1.779424 -0.021773 1.333834 7 1 0 0.695387 -1.048615 -1.374367 8 1 0 1.193490 -2.058550 -0.017043 9 6 0 -1.997408 1.075275 0.435086 10 6 0 -1.556357 0.030363 -0.265852 11 1 0 -2.580366 1.869122 -0.024541 12 1 0 -1.792480 1.177780 1.499360 13 6 0 -0.725088 -1.098797 0.278053 14 1 0 -1.779425 -0.021812 -1.333834 15 1 0 -0.695364 -1.048632 1.374366 16 1 0 -1.193445 -2.058576 0.017041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333297 0.000000 3 H 1.086871 2.118457 0.000000 4 H 1.088661 2.118559 1.849592 0.000000 5 C 2.523895 1.503941 3.513141 2.795303 0.000000 6 H 2.092891 1.092277 2.435444 3.076715 2.206740 7 H 2.662433 2.143794 3.744791 2.485196 1.097863 8 H 3.262230 2.139019 4.165584 3.609725 1.099391 9 C 4.088467 3.708052 4.664169 4.256248 3.556291 10 C 3.708052 3.157798 4.536266 3.748698 2.545627 11 H 4.664169 4.536265 5.160924 4.666320 4.449596 12 H 4.256248 3.748697 4.666320 4.673764 3.831474 13 C 3.556291 2.545627 4.449596 3.831475 1.553170 14 H 4.034320 3.699885 4.942514 3.771583 2.923567 15 H 3.877651 2.731913 4.589748 4.405068 2.179623 16 H 4.495232 3.462242 5.446894 4.657180 2.165445 6 7 8 9 10 6 H 0.000000 7 H 3.092555 0.000000 8 H 2.513294 1.763633 0.000000 9 C 4.034319 3.877651 4.495232 0.000000 10 C 3.699885 2.731913 3.462242 1.333297 0.000000 11 H 4.942513 4.589747 5.446894 1.086871 2.118457 12 H 3.771581 4.405068 4.657180 1.088661 2.118559 13 C 2.923566 2.179623 2.165445 2.523895 1.503941 14 H 4.447680 2.679675 3.836726 2.092891 1.092277 15 H 2.679675 3.080539 2.554158 2.662433 2.143794 16 H 3.836726 2.554158 2.387178 3.262230 2.139019 11 12 13 14 15 11 H 0.000000 12 H 1.849592 0.000000 13 C 3.513141 2.795303 0.000000 14 H 2.435444 3.076716 2.206740 0.000000 15 H 3.744791 2.485196 1.097863 3.092555 0.000000 16 H 4.165585 3.609725 1.099391 2.513294 1.763633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2917284 2.3327115 1.8321656 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1637452939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610143704 A.U. after 11 cycles Convg = 0.3790D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.39D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.12D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.41D-02 3.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D-05 9.73D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-08 2.06D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-14 1.77D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398148 -0.000496849 -0.000168902 2 6 0.000109555 0.000442541 -0.000066171 3 1 0.000042322 -0.000014608 -0.000027829 4 1 0.000121915 -0.000117919 0.000229886 5 6 0.000028310 0.000073629 0.000074044 6 1 -0.000075771 0.000097655 -0.000221672 7 1 0.000013970 -0.000006119 0.000026704 8 1 -0.000006714 0.000021688 0.000016854 9 6 -0.000398138 -0.000496872 0.000168902 10 6 -0.000109568 0.000442538 0.000066173 11 1 -0.000042323 -0.000014610 0.000027829 12 1 -0.000121913 -0.000117923 -0.000229886 13 6 -0.000028308 0.000073624 -0.000074048 14 1 0.000075768 0.000097657 0.000221673 15 1 -0.000013970 -0.000006120 -0.000026705 16 1 0.000006714 0.000021688 -0.000016854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496872 RMS 0.000183530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 12.29580 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020246 1.065130 -0.444254 2 6 0 1.554563 0.037627 0.266384 3 1 0 2.601712 1.861604 0.012691 4 1 0 1.837969 1.150054 -1.514220 5 6 0 0.726159 -1.095120 -0.274463 6 1 0 1.755944 0.002493 1.339392 7 1 0 0.702168 -1.051424 -1.371245 8 1 0 1.194407 -2.052986 -0.005787 9 6 0 -2.020270 1.065084 0.444255 10 6 0 -1.554564 0.037592 -0.266384 11 1 0 -2.601753 1.861546 -0.012689 12 1 0 -1.837994 1.150012 1.514221 13 6 0 -0.726134 -1.095137 0.274463 14 1 0 -1.755945 0.002455 -1.339391 15 1 0 -0.702145 -1.051441 1.371244 16 1 0 -1.194360 -2.053013 0.005785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333278 0.000000 3 H 1.086863 2.118437 0.000000 4 H 1.088698 2.118576 1.849611 0.000000 5 C 2.523920 1.503956 3.513171 2.795340 0.000000 6 H 2.092951 1.092306 2.435518 3.076804 2.206749 7 H 2.660158 2.143464 3.742896 2.481328 1.097914 8 H 3.255290 2.138796 4.159911 3.598473 1.099523 9 C 4.137055 3.723807 4.709926 4.327685 3.567339 10 C 3.723808 3.154444 4.547476 3.782056 2.546527 11 H 4.709926 4.547475 5.203527 4.740459 4.459304 12 H 4.327684 3.782055 4.740458 4.762789 3.849011 13 C 3.567340 2.546527 4.459305 3.849012 1.552570 14 H 4.023701 3.679567 4.926838 3.776740 2.915404 15 H 3.897091 2.738524 4.609443 4.429973 2.179521 16 H 4.501005 3.463418 5.452929 4.665306 2.164369 6 7 8 9 10 6 H 0.000000 7 H 3.093337 0.000000 8 H 2.519886 1.763491 0.000000 9 C 4.023699 3.897091 4.501005 0.000000 10 C 3.679567 2.738524 3.463418 1.333278 0.000000 11 H 4.926837 4.609443 5.452929 1.086863 2.118437 12 H 3.776738 4.429972 4.665305 1.088698 2.118576 13 C 2.915403 2.179521 2.164369 2.523920 1.503957 14 H 4.416926 2.674695 3.835089 2.092951 1.092306 15 H 2.674695 3.081127 2.548767 2.660158 2.143464 16 H 3.835089 2.548767 2.388795 3.255290 2.138796 11 12 13 14 15 11 H 0.000000 12 H 1.849611 0.000000 13 C 3.513171 2.795340 0.000000 14 H 2.435519 3.076804 2.206749 0.000000 15 H 3.742896 2.481329 1.097914 3.093337 0.000000 16 H 4.159911 3.598474 1.099523 2.519885 1.763491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3383649 2.3032217 1.8205850 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9760860694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610249478 A.U. after 11 cycles Convg = 0.3671D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D+01 4.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-02 3.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.70D-05 9.58D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-08 2.03D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.41D-15 1.68D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343805 -0.000485230 -0.000153226 2 6 0.000114002 0.000436076 -0.000072212 3 1 0.000037301 -0.000013766 -0.000028872 4 1 0.000110122 -0.000111581 0.000244777 5 6 0.000028461 0.000063000 0.000072159 6 1 -0.000070408 0.000093982 -0.000236372 7 1 0.000014448 -0.000006324 0.000029650 8 1 -0.000008238 0.000023861 0.000015671 9 6 -0.000343795 -0.000485249 0.000153227 10 6 -0.000114014 0.000436070 0.000072215 11 1 -0.000037301 -0.000013768 0.000028872 12 1 -0.000110119 -0.000111583 -0.000244775 13 6 -0.000028460 0.000062995 -0.000072163 14 1 0.000070405 0.000093983 0.000236370 15 1 -0.000014448 -0.000006325 -0.000029651 16 1 0.000008238 0.000023861 -0.000015672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485249 RMS 0.000177256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 12.61944 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042741 1.054670 -0.453383 2 6 0 1.552585 0.045193 0.266553 3 1 0 2.622571 1.854082 0.000481 4 1 0 1.883062 1.121192 -1.528283 5 6 0 0.727236 -1.091503 -0.270748 6 1 0 1.732225 0.027905 1.343866 7 1 0 0.709158 -1.054803 -1.367949 8 1 0 1.195382 -2.047237 0.006094 9 6 0 -2.042765 1.054624 0.453384 10 6 0 -1.552586 0.045158 -0.266553 11 1 0 -2.622612 1.854023 -0.000480 12 1 0 -1.883086 1.121149 1.528284 13 6 0 -0.727212 -1.091520 0.270747 14 1 0 -1.732227 0.027866 -1.343866 15 1 0 -0.709135 -1.054821 1.367948 16 1 0 -1.195336 -2.047265 -0.006097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333268 0.000000 3 H 1.086856 2.118429 0.000000 4 H 1.088730 2.118591 1.849627 0.000000 5 C 2.523880 1.503985 3.513165 2.795237 0.000000 6 H 2.093029 1.092324 2.435636 3.076893 2.206820 7 H 2.657960 2.143119 3.741037 2.477643 1.097964 8 H 3.248225 2.138621 4.154177 3.586944 1.099650 9 C 4.184924 3.739036 4.754956 4.398131 3.578146 10 C 3.739037 3.150601 4.558009 3.814904 2.547471 11 H 4.754957 4.558008 5.245183 4.813764 4.468854 12 H 4.398130 3.814902 4.813763 4.850410 3.866022 13 C 3.578147 2.547471 4.468854 3.866023 1.551977 14 H 4.012190 3.658379 4.909847 3.781493 2.907495 15 H 3.916634 2.745629 4.629465 4.454512 2.179411 16 H 4.506352 3.464648 5.458659 4.672548 2.163285 6 7 8 9 10 6 H 0.000000 7 H 3.094004 0.000000 8 H 2.526667 1.763331 0.000000 9 C 4.012188 3.916633 4.506352 0.000000 10 C 3.658378 2.745629 3.464648 1.333268 0.000000 11 H 4.909845 4.629464 5.458659 1.086856 2.118429 12 H 3.781490 4.454511 4.672548 1.088730 2.118591 13 C 2.907494 2.179411 2.163285 2.523880 1.503985 14 H 4.384783 2.670789 3.833972 2.093029 1.092324 15 H 2.670788 3.081670 2.542975 2.657960 2.143119 16 H 3.833971 2.542975 2.390749 3.248225 2.138621 11 12 13 14 15 11 H 0.000000 12 H 1.849627 0.000000 13 C 3.513165 2.795237 0.000000 14 H 2.435636 3.076893 2.206820 0.000000 15 H 3.741038 2.477643 1.097964 3.094004 0.000000 16 H 4.154178 3.586945 1.099650 2.526667 1.763331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3870728 2.2748010 1.8092224 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7974321259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610346578 A.U. after 11 cycles Convg = 0.3456D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D+01 4.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.77D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-02 3.72D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.57D-05 9.41D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-08 2.01D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-15 1.57D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286382 -0.000468096 -0.000132610 2 6 0.000120145 0.000423359 -0.000080326 3 1 0.000032911 -0.000013171 -0.000029105 4 1 0.000096743 -0.000103455 0.000256005 5 6 0.000027291 0.000053475 0.000065923 6 1 -0.000062813 0.000088311 -0.000247842 7 1 0.000014132 -0.000005752 0.000031640 8 1 -0.000009430 0.000025343 0.000013527 9 6 -0.000286372 -0.000468111 0.000132611 10 6 -0.000120156 0.000423353 0.000080329 11 1 -0.000032911 -0.000013173 0.000029105 12 1 -0.000096741 -0.000103457 -0.000256001 13 6 -0.000027290 0.000053470 -0.000065927 14 1 0.000062811 0.000088312 0.000247839 15 1 -0.000014132 -0.000005752 -0.000031641 16 1 0.000009431 0.000025344 -0.000013528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468111 RMS 0.000169535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 12.94308 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064956 1.043945 -0.462451 2 6 0 1.550511 0.053029 0.266270 3 1 0 2.643121 1.846495 -0.012029 4 1 0 1.927727 1.091419 -1.541483 5 6 0 0.728301 -1.087874 -0.267024 6 1 0 1.708477 0.054241 1.347119 7 1 0 0.716152 -1.058532 -1.364579 8 1 0 1.196376 -2.041295 0.018270 9 6 0 -2.064979 1.043898 0.462452 10 6 0 -1.550513 0.052994 -0.266270 11 1 0 -2.643162 1.846436 0.012031 12 1 0 -1.927750 1.091375 1.541484 13 6 0 -0.728277 -1.087891 0.267022 14 1 0 -1.708479 0.054203 -1.347119 15 1 0 -0.716128 -1.058550 1.364578 16 1 0 -1.196330 -2.041322 -0.018273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333268 0.000000 3 H 1.086849 2.118435 0.000000 4 H 1.088759 2.118613 1.849637 0.000000 5 C 2.523785 1.504025 3.513129 2.795029 0.000000 6 H 2.093116 1.092332 2.435779 3.076985 2.206950 7 H 2.655846 2.142754 3.739222 2.474167 1.098015 8 H 3.241023 2.138483 4.148361 3.575137 1.099772 9 C 4.232235 3.753942 4.799531 4.467630 3.588732 10 C 3.753943 3.146419 4.568134 3.847422 2.548445 11 H 4.799531 4.568133 5.286338 4.886357 4.478259 12 H 4.467629 3.847420 4.886356 4.936537 3.882581 13 C 3.588733 2.548446 4.478260 3.882582 1.551394 14 H 4.000130 3.636488 4.891952 3.786238 2.899801 15 H 3.936108 2.753097 4.649611 4.478563 2.179302 16 H 4.511336 3.465892 5.464114 4.679100 2.162208 6 7 8 9 10 6 H 0.000000 7 H 3.094557 0.000000 8 H 2.533645 1.763154 0.000000 9 C 4.000128 3.936107 4.511336 0.000000 10 C 3.636487 2.753097 3.465892 1.333268 0.000000 11 H 4.891950 4.649611 5.464114 1.086849 2.118435 12 H 3.786234 4.478562 4.679099 1.088759 2.118613 13 C 2.899800 2.179302 2.162208 2.523785 1.504025 14 H 4.351380 2.667830 3.833221 2.093116 1.092332 15 H 2.667830 3.082162 2.536928 2.655846 2.142754 16 H 3.833221 2.536928 2.392985 3.241024 2.138483 11 12 13 14 15 11 H 0.000000 12 H 1.849637 0.000000 13 C 3.513129 2.795029 0.000000 14 H 2.435779 3.076985 2.206950 0.000000 15 H 3.739222 2.474167 1.098015 3.094557 0.000000 16 H 4.148362 3.575138 1.099772 2.533645 1.763154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4381797 2.2472522 1.7979852 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6261042392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757893. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610433832 A.U. after 11 cycles Convg = 0.3282D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.06D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.59D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-02 3.65D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.44D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-08 2.02D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-11 5.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.99D-15 1.49D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226781 -0.000445724 -0.000109039 2 6 0.000127588 0.000406100 -0.000089059 3 1 0.000028634 -0.000012744 -0.000028263 4 1 0.000083463 -0.000094901 0.000265053 5 6 0.000024974 0.000045130 0.000056361 6 1 -0.000053264 0.000080730 -0.000256301 7 1 0.000012989 -0.000004535 0.000032773 8 1 -0.000010156 0.000025955 0.000010670 9 6 -0.000226772 -0.000445738 0.000109040 10 6 -0.000127598 0.000406098 0.000089062 11 1 -0.000028633 -0.000012746 0.000028263 12 1 -0.000083461 -0.000094904 -0.000265053 13 6 -0.000024973 0.000045127 -0.000056365 14 1 0.000053262 0.000080732 0.000256302 15 1 -0.000012989 -0.000004536 -0.000032775 16 1 0.000010156 0.000025956 -0.000010671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445738 RMS 0.000161008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 13.26672 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086974 1.032964 -0.471394 2 6 0 1.548411 0.061069 0.265487 3 1 0 2.663525 1.838748 -0.024705 4 1 0 1.972068 1.060860 -1.553739 5 6 0 0.729316 -1.084180 -0.263403 6 1 0 1.684834 0.081298 1.349077 7 1 0 0.722954 -1.062384 -1.361231 8 1 0 1.197359 -2.035158 0.030417 9 6 0 -2.086997 1.032917 0.471396 10 6 0 -1.548413 0.061034 -0.265487 11 1 0 -2.663566 1.838687 0.024708 12 1 0 -1.972091 1.060814 1.553741 13 6 0 -0.729291 -1.084197 0.263401 14 1 0 -1.684838 0.081260 -1.349077 15 1 0 -0.722930 -1.062403 1.361230 16 1 0 -1.197312 -2.035186 -0.030420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333276 0.000000 3 H 1.086844 2.118450 0.000000 4 H 1.088785 2.118644 1.849640 0.000000 5 C 2.523647 1.504074 3.513068 2.794745 0.000000 6 H 2.093204 1.092331 2.435928 3.077075 2.207135 7 H 2.653836 2.142368 3.737470 2.470933 1.098063 8 H 3.233667 2.138379 4.142442 3.563012 1.099888 9 C 4.279121 3.768697 4.843855 4.536294 3.599116 10 C 3.768698 3.142014 4.578063 3.879824 2.549425 11 H 4.843856 4.578062 5.327320 4.958389 4.487517 12 H 4.536293 3.879822 4.958388 5.021238 3.898795 13 C 3.599117 2.549425 4.487517 3.898796 1.550824 14 H 3.987810 3.614017 4.873498 3.791367 2.892244 15 H 3.955330 2.760766 4.669643 4.502033 2.179202 16 H 4.516031 3.467109 5.469320 4.685187 2.161154 6 7 8 9 10 6 H 0.000000 7 H 3.094995 0.000000 8 H 2.540843 1.762962 0.000000 9 C 3.987808 3.955329 4.516031 0.000000 10 C 3.614017 2.760766 3.467109 1.333276 0.000000 11 H 4.873496 4.669643 5.469319 1.086844 2.118450 12 H 3.791364 4.502032 4.685186 1.088785 2.118644 13 C 2.892243 2.179202 2.161154 2.523647 1.504074 14 H 4.316795 2.665620 3.832660 2.093204 1.092331 15 H 2.665620 3.082592 2.530776 2.653836 2.142368 16 H 3.832660 2.530776 2.395444 3.233668 2.138379 11 12 13 14 15 11 H 0.000000 12 H 1.849640 0.000000 13 C 3.513068 2.794745 0.000000 14 H 2.435928 3.077075 2.207135 0.000000 15 H 3.737470 2.470933 1.098063 3.094995 0.000000 16 H 4.142443 3.563013 1.099888 2.540843 1.762962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4920088 2.2204159 1.7867989 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4608574901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610510750 A.U. after 11 cycles Convg = 0.3192D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.94D+01 4.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.42D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-02 3.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-08 2.01D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D-15 1.40D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170146 -0.000420798 -0.000085291 2 6 0.000136142 0.000386681 -0.000096236 3 1 0.000024381 -0.000012329 -0.000026562 4 1 0.000069542 -0.000086112 0.000273472 5 6 0.000022147 0.000038384 0.000045864 6 1 -0.000042774 0.000071814 -0.000262143 7 1 0.000011379 -0.000003308 0.000033006 8 1 -0.000010334 0.000025676 0.000007655 9 6 -0.000170136 -0.000420815 0.000085292 10 6 -0.000136153 0.000386685 0.000096239 11 1 -0.000024381 -0.000012331 0.000026562 12 1 -0.000069540 -0.000086115 -0.000273478 13 6 -0.000022146 0.000038382 -0.000045867 14 1 0.000042773 0.000071816 0.000262149 15 1 -0.000011379 -0.000003308 -0.000033008 16 1 0.000010334 0.000025677 -0.000007655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420815 RMS 0.000152881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 13.59037 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108900 1.021730 -0.480096 2 6 0 1.546378 0.069252 0.264231 3 1 0 2.683980 1.830741 -0.037374 4 1 0 2.016123 1.029636 -1.564910 5 6 0 0.730262 -1.080361 -0.259941 6 1 0 1.661493 0.108845 1.349748 7 1 0 0.729465 -1.066165 -1.357956 8 1 0 1.198297 -2.028822 0.042320 9 6 0 -2.108923 1.021682 0.480097 10 6 0 -1.546380 0.069217 -0.264230 11 1 0 -2.684021 1.830680 0.037377 12 1 0 -2.016146 1.029588 1.564912 13 6 0 -0.730237 -1.080379 0.259939 14 1 0 -1.661497 0.108808 -1.349748 15 1 0 -0.729441 -1.066184 1.357955 16 1 0 -1.198251 -2.028850 -0.042324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333292 0.000000 3 H 1.086838 2.118478 0.000000 4 H 1.088803 2.118668 1.849640 0.000000 5 C 2.523470 1.504131 3.512986 2.794364 0.000000 6 H 2.093289 1.092322 2.436086 3.077150 2.207374 7 H 2.651940 2.141963 3.735790 2.467934 1.098107 8 H 3.226141 2.138298 4.136404 3.550520 1.099998 9 C 4.325738 3.783510 4.888177 4.604143 3.609323 10 C 3.783511 3.137582 4.588069 3.912237 2.550420 11 H 4.888177 4.588068 5.368522 5.029946 4.496653 12 H 4.604142 3.912236 5.029945 5.104408 3.914681 13 C 3.609324 2.550420 4.496654 3.914682 1.550269 14 H 3.975628 3.591232 4.854951 3.797250 2.884842 15 H 3.974166 2.768537 4.689410 4.524790 2.179110 16 H 4.520501 3.468283 5.474320 4.690928 2.160127 6 7 8 9 10 6 H 0.000000 7 H 3.095317 0.000000 8 H 2.548242 1.762750 0.000000 9 C 3.975626 3.974166 4.520501 0.000000 10 C 3.591231 2.768537 3.468283 1.333292 0.000000 11 H 4.854949 4.689409 5.474320 1.086838 2.118478 12 H 3.797248 4.524789 4.690928 1.088803 2.118668 13 C 2.884841 2.179110 2.160127 2.523470 1.504131 14 H 4.281301 2.664081 3.832197 2.093289 1.092322 15 H 2.664081 3.082950 2.524627 2.651940 2.141963 16 H 3.832197 2.524627 2.398042 3.226141 2.138298 11 12 13 14 15 11 H 0.000000 12 H 1.849640 0.000000 13 C 3.512986 2.794364 0.000000 14 H 2.436086 3.077150 2.207374 0.000000 15 H 3.735790 2.467934 1.098107 3.095317 0.000000 16 H 4.136404 3.550521 1.099998 2.548242 1.762750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5489271 2.1941039 1.7755745 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2999045231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610577098 A.U. after 11 cycles Convg = 0.3131D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.83D+01 4.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.81D-02 3.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-05 8.83D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-08 1.98D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.94D-15 1.33D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116009 -0.000394395 -0.000060148 2 6 0.000146021 0.000365792 -0.000101374 3 1 0.000020273 -0.000011761 -0.000024143 4 1 0.000053648 -0.000076015 0.000279123 5 6 0.000019255 0.000032609 0.000035491 6 1 -0.000031689 0.000061534 -0.000264386 7 1 0.000009513 -0.000002418 0.000032490 8 1 -0.000010137 0.000024661 0.000004756 9 6 -0.000115997 -0.000394413 0.000060148 10 6 -0.000146035 0.000365801 0.000101379 11 1 -0.000020272 -0.000011762 0.000024144 12 1 -0.000053647 -0.000076018 -0.000279134 13 6 -0.000019254 0.000032607 -0.000035494 14 1 0.000031689 0.000061536 0.000264397 15 1 -0.000009513 -0.000002419 -0.000032492 16 1 0.000010138 0.000024662 -0.000004757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394413 RMS 0.000145059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32364 NET REACTION COORDINATE UP TO THIS POINT = 13.91401 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130877 1.010236 -0.488453 2 6 0 1.544574 0.077503 0.262542 3 1 0 2.704803 1.822325 -0.049906 4 1 0 2.059774 0.997948 -1.574869 5 6 0 0.731130 -1.076332 -0.256681 6 1 0 1.638844 0.136559 1.349164 7 1 0 0.735606 -1.069671 -1.354797 8 1 0 1.199138 -2.022270 0.053793 9 6 0 -2.130900 1.010186 0.488455 10 6 0 -1.544576 0.077468 -0.262542 11 1 0 -2.704845 1.822263 0.049909 12 1 0 -2.059797 0.997898 1.574871 13 6 0 -0.731105 -1.076349 0.256679 14 1 0 -1.638847 0.136524 -1.349164 15 1 0 -0.735582 -1.069690 1.354795 16 1 0 -1.199092 -2.022298 -0.053797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333317 0.000000 3 H 1.086832 2.118528 0.000000 4 H 1.088810 2.118662 1.849641 0.000000 5 C 2.523247 1.504200 3.512884 2.793842 0.000000 6 H 2.093381 1.092301 2.436282 3.077197 2.207666 7 H 2.650159 2.141546 3.734182 2.465137 1.098145 8 H 3.218425 2.138212 4.130217 3.537648 1.100103 9 C 4.372309 3.798690 4.932892 4.671103 3.619392 10 C 3.798690 3.133458 4.598583 3.944721 2.551494 11 H 4.932892 4.598583 5.410569 5.101078 4.505748 12 H 4.671103 3.944721 5.101077 5.185723 3.930176 13 C 3.619392 2.551494 4.505749 3.930176 1.549732 14 H 3.964216 3.568648 4.837075 3.804312 2.877729 15 H 3.992523 2.776361 4.708841 4.546655 2.179023 16 H 4.524807 3.469429 5.479191 4.696355 2.159113 6 7 8 9 10 6 H 0.000000 7 H 3.095518 0.000000 8 H 2.555753 1.762508 0.000000 9 C 3.964216 3.992523 4.524807 0.000000 10 C 3.568648 2.776361 3.469429 1.333317 0.000000 11 H 4.837074 4.708841 5.479191 1.086832 2.118528 12 H 3.804312 4.546655 4.696355 1.088810 2.118662 13 C 2.877729 2.179023 2.159113 2.523247 1.504200 14 H 4.245495 2.663262 3.831820 2.093381 1.092301 15 H 2.663262 3.083226 2.518562 2.650159 2.141546 16 H 3.831820 2.518562 2.400642 3.218425 2.138212 11 12 13 14 15 11 H 0.000000 12 H 1.849641 0.000000 13 C 3.512884 2.793842 0.000000 14 H 2.436282 3.077197 2.207666 0.000000 15 H 3.734182 2.465137 1.098145 3.095518 0.000000 16 H 4.130217 3.537649 1.100103 2.555753 1.762508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6094144 2.1680437 1.7641807 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1402349817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631934 A.U. after 11 cycles Convg = 0.3034D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-02 3.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-08 1.94D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.53D-15 1.27D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057403 -0.000364119 -0.000030501 2 6 0.000157487 0.000341198 -0.000106335 3 1 0.000015971 -0.000010861 -0.000020593 4 1 0.000036234 -0.000063457 0.000278100 5 6 0.000016127 0.000026391 0.000024114 6 1 -0.000019856 0.000049723 -0.000260498 7 1 0.000007199 -0.000001648 0.000030894 8 1 -0.000009654 0.000022777 0.000001830 9 6 -0.000057390 -0.000364135 0.000030500 10 6 -0.000157501 0.000341206 0.000106340 11 1 -0.000015971 -0.000010862 0.000020594 12 1 -0.000036234 -0.000063459 -0.000278111 13 6 -0.000016128 0.000026389 -0.000024117 14 1 0.000019855 0.000049725 0.000260510 15 1 -0.000007199 -0.000001648 -0.000030896 16 1 0.000009654 0.000022779 -0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364135 RMS 0.000136430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32363 NET REACTION COORDINATE UP TO THIS POINT = 14.23764 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.556983 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05365 -14.23764 2 -0.05360 -13.91401 3 -0.05353 -13.59037 4 -0.05345 -13.26672 5 -0.05336 -12.94308 6 -0.05327 -12.61944 7 -0.05316 -12.29580 8 -0.05305 -11.97217 9 -0.05293 -11.64855 10 -0.05280 -11.32496 11 -0.05267 -11.00138 12 -0.05252 -10.67783 13 -0.05237 -10.35428 14 -0.05219 -10.03077 15 -0.05200 -9.70728 16 -0.05178 -9.38377 17 -0.05153 -9.06021 18 -0.05123 -8.73663 19 -0.05089 -8.41301 20 -0.05049 -8.08938 21 -0.05003 -7.76574 22 -0.04951 -7.44209 23 -0.04892 -7.11844 24 -0.04824 -6.79479 25 -0.04747 -6.47116 26 -0.04659 -6.14753 27 -0.04558 -5.82390 28 -0.04443 -5.50027 29 -0.04311 -5.17664 30 -0.04161 -4.85301 31 -0.03991 -4.52939 32 -0.03798 -4.20576 33 -0.03582 -3.88215 34 -0.03340 -3.55856 35 -0.03071 -3.23503 36 -0.02771 -2.91160 37 -0.02439 -2.58826 38 -0.02074 -2.26494 39 -0.01681 -1.94154 40 -0.01275 -1.61805 41 -0.00880 -1.29449 42 -0.00526 -0.97089 43 -0.00244 -0.64729 44 -0.00063 -0.32370 45 0.00000 0.00000 46 -0.00063 0.32366 47 -0.00244 0.64725 48 -0.00526 0.97086 49 -0.00880 1.29445 50 -0.01274 1.61801 51 -0.01681 1.94150 52 -0.02074 2.26490 53 -0.02439 2.58823 54 -0.02771 2.91156 55 -0.03071 3.23500 56 -0.03340 3.55853 57 -0.03582 3.88212 58 -0.03798 4.20573 59 -0.03991 4.52935 60 -0.04161 4.85298 61 -0.04311 5.17661 62 -0.04443 5.50024 63 -0.04558 5.82387 64 -0.04659 6.14749 65 -0.04747 6.47112 66 -0.04824 6.79476 67 -0.04892 7.11840 68 -0.04951 7.44205 69 -0.05003 7.76570 70 -0.05049 8.08935 71 -0.05089 8.41298 72 -0.05123 8.73659 73 -0.05153 9.06018 74 -0.05178 9.38373 75 -0.05200 9.70725 76 -0.05219 10.03074 77 -0.05237 10.35425 78 -0.05252 10.67779 79 -0.05267 11.00135 80 -0.05280 11.32492 81 -0.05293 11.64852 82 -0.05305 11.97214 83 -0.05316 12.29577 84 -0.05327 12.61940 85 -0.05336 12.94305 86 -0.05345 13.26669 87 -0.05353 13.59033 88 -0.05360 13.91398 89 -0.05365 14.23761 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 89 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130877 1.010236 -0.488453 2 6 0 1.544574 0.077503 0.262542 3 1 0 2.704803 1.822325 -0.049906 4 1 0 2.059774 0.997948 -1.574869 5 6 0 0.731130 -1.076332 -0.256681 6 1 0 1.638844 0.136559 1.349164 7 1 0 0.735606 -1.069671 -1.354797 8 1 0 1.199138 -2.022270 0.053793 9 6 0 -2.130900 1.010186 0.488455 10 6 0 -1.544576 0.077468 -0.262542 11 1 0 -2.704845 1.822263 0.049909 12 1 0 -2.059797 0.997898 1.574871 13 6 0 -0.731105 -1.076349 0.256679 14 1 0 -1.638847 0.136524 -1.349164 15 1 0 -0.735582 -1.069690 1.354795 16 1 0 -1.199092 -2.022298 -0.053797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333317 0.000000 3 H 1.086832 2.118528 0.000000 4 H 1.088810 2.118662 1.849641 0.000000 5 C 2.523247 1.504200 3.512884 2.793842 0.000000 6 H 2.093381 1.092301 2.436282 3.077197 2.207666 7 H 2.650159 2.141546 3.734182 2.465137 1.098145 8 H 3.218425 2.138212 4.130217 3.537648 1.100103 9 C 4.372309 3.798690 4.932892 4.671103 3.619392 10 C 3.798690 3.133458 4.598583 3.944721 2.551494 11 H 4.932892 4.598583 5.410569 5.101078 4.505748 12 H 4.671103 3.944721 5.101077 5.185723 3.930176 13 C 3.619392 2.551494 4.505749 3.930176 1.549732 14 H 3.964216 3.568648 4.837075 3.804312 2.877729 15 H 3.992523 2.776361 4.708841 4.546655 2.179023 16 H 4.524807 3.469429 5.479191 4.696355 2.159113 6 7 8 9 10 6 H 0.000000 7 H 3.095518 0.000000 8 H 2.555753 1.762508 0.000000 9 C 3.964216 3.992523 4.524807 0.000000 10 C 3.568648 2.776361 3.469429 1.333317 0.000000 11 H 4.837074 4.708841 5.479191 1.086832 2.118528 12 H 3.804312 4.546655 4.696355 1.088810 2.118662 13 C 2.877729 2.179023 2.159113 2.523247 1.504200 14 H 4.245495 2.663262 3.831820 2.093381 1.092301 15 H 2.663262 3.083226 2.518562 2.650159 2.141546 16 H 3.831820 2.518562 2.400642 3.218425 2.138212 11 12 13 14 15 11 H 0.000000 12 H 1.849641 0.000000 13 C 3.512884 2.793842 0.000000 14 H 2.436282 3.077197 2.207666 0.000000 15 H 3.734182 2.465137 1.098145 3.095518 0.000000 16 H 4.130217 3.537649 1.100103 2.555753 1.762508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6094144 2.1680437 1.7641807 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18782 -10.18763 -10.18429 -10.18428 -10.17328 Alpha occ. eigenvalues -- -10.17328 -0.80798 -0.76297 -0.70923 -0.62967 Alpha occ. eigenvalues -- -0.55234 -0.54869 -0.46695 -0.45437 -0.42929 Alpha occ. eigenvalues -- -0.42620 -0.39518 -0.36440 -0.35717 -0.33342 Alpha occ. eigenvalues -- -0.33005 -0.25116 -0.24788 Alpha virt. eigenvalues -- 0.02445 0.02717 0.11316 0.11342 0.12987 Alpha virt. eigenvalues -- 0.14463 0.15314 0.17635 0.17837 0.18889 Alpha virt. eigenvalues -- 0.19605 0.19868 0.23777 0.29376 0.31374 Alpha virt. eigenvalues -- 0.36727 0.38777 0.48978 0.49215 0.51598 Alpha virt. eigenvalues -- 0.53610 0.53815 0.58365 0.62469 0.63391 Alpha virt. eigenvalues -- 0.65207 0.66238 0.67422 0.68031 0.71058 Alpha virt. eigenvalues -- 0.75316 0.77456 0.80939 0.85356 0.85819 Alpha virt. eigenvalues -- 0.85889 0.87969 0.89684 0.91216 0.92594 Alpha virt. eigenvalues -- 0.93774 0.95467 0.98198 0.98691 1.11077 Alpha virt. eigenvalues -- 1.11793 1.16387 1.23148 1.34384 1.34835 Alpha virt. eigenvalues -- 1.40108 1.48865 1.49333 1.60360 1.62026 Alpha virt. eigenvalues -- 1.66932 1.71259 1.75918 1.86428 1.89108 Alpha virt. eigenvalues -- 1.89498 1.94767 1.99026 1.99149 2.01971 Alpha virt. eigenvalues -- 2.11834 2.17056 2.20272 2.21839 2.25603 Alpha virt. eigenvalues -- 2.31347 2.37553 2.43998 2.46620 2.51605 Alpha virt. eigenvalues -- 2.59790 2.61171 2.76538 2.79785 2.87465 Alpha virt. eigenvalues -- 2.89730 4.08212 4.15152 4.18753 4.36226 Alpha virt. eigenvalues -- 4.39626 4.50620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002985 0.687113 0.364619 0.368568 -0.033433 -0.046756 2 C 0.687113 4.752921 -0.023960 -0.035060 0.399365 0.366875 3 H 0.364619 -0.023960 0.570114 -0.044149 0.005065 -0.008378 4 H 0.368568 -0.035060 -0.044149 0.577246 -0.012794 0.006180 5 C -0.033433 0.399365 0.005065 -0.012794 5.065033 -0.058715 6 H -0.046756 0.366875 -0.008378 0.006180 -0.058715 0.614137 7 H -0.006632 -0.039532 0.000049 0.007113 0.367913 0.005463 8 H 0.000947 -0.034951 -0.000210 0.000156 0.360872 -0.001864 9 C -0.000061 0.001651 0.000018 0.000010 -0.001112 0.000186 10 C 0.001651 0.001487 -0.000029 0.000024 -0.047389 -0.000428 11 H 0.000018 -0.000029 0.000000 0.000000 -0.000128 0.000000 12 H 0.000010 0.000024 0.000000 0.000000 0.000200 0.000021 13 C -0.001112 -0.047389 -0.000128 0.000200 0.338028 -0.001718 14 H 0.000186 -0.000428 0.000000 0.000021 -0.001718 0.000027 15 H 0.000176 -0.005667 0.000003 0.000019 -0.037578 0.003980 16 H -0.000091 0.004974 0.000003 -0.000009 -0.036914 -0.000070 7 8 9 10 11 12 1 C -0.006632 0.000947 -0.000061 0.001651 0.000018 0.000010 2 C -0.039532 -0.034951 0.001651 0.001487 -0.000029 0.000024 3 H 0.000049 -0.000210 0.000018 -0.000029 0.000000 0.000000 4 H 0.007113 0.000156 0.000010 0.000024 0.000000 0.000000 5 C 0.367913 0.360872 -0.001112 -0.047389 -0.000128 0.000200 6 H 0.005463 -0.001864 0.000186 -0.000428 0.000000 0.000021 7 H 0.598311 -0.034878 0.000176 -0.005667 0.000003 0.000019 8 H -0.034878 0.604453 -0.000091 0.004974 0.000003 -0.000009 9 C 0.000176 -0.000091 5.002985 0.687113 0.364619 0.368568 10 C -0.005667 0.004974 0.687113 4.752921 -0.023960 -0.035060 11 H 0.000003 0.000003 0.364619 -0.023960 0.570114 -0.044149 12 H 0.000019 -0.000009 0.368568 -0.035060 -0.044149 0.577246 13 C -0.037578 -0.036914 -0.033433 0.399365 0.005065 -0.012794 14 H 0.003980 -0.000070 -0.046756 0.366875 -0.008378 0.006180 15 H 0.005264 -0.002335 -0.006632 -0.039532 0.000049 0.007113 16 H -0.002335 -0.003511 0.000947 -0.034951 -0.000210 0.000156 13 14 15 16 1 C -0.001112 0.000186 0.000176 -0.000091 2 C -0.047389 -0.000428 -0.005667 0.004974 3 H -0.000128 0.000000 0.000003 0.000003 4 H 0.000200 0.000021 0.000019 -0.000009 5 C 0.338028 -0.001718 -0.037578 -0.036914 6 H -0.001718 0.000027 0.003980 -0.000070 7 H -0.037578 0.003980 0.005264 -0.002335 8 H -0.036914 -0.000070 -0.002335 -0.003511 9 C -0.033433 -0.046756 -0.006632 0.000947 10 C 0.399365 0.366875 -0.039532 -0.034951 11 H 0.005065 -0.008378 0.000049 -0.000210 12 H -0.012794 0.006180 0.007113 0.000156 13 C 5.065033 -0.058715 0.367913 0.360872 14 H -0.058715 0.614137 0.005463 -0.001864 15 H 0.367913 0.005463 0.598311 -0.034878 16 H 0.360872 -0.001864 -0.034878 0.604453 Mulliken atomic charges: 1 1 C -0.338187 2 C -0.027395 3 H 0.136983 4 H 0.132474 5 C -0.306696 6 H 0.121061 7 H 0.138332 8 H 0.143428 9 C -0.338187 10 C -0.027395 11 H 0.136983 12 H 0.132474 13 C -0.306696 14 H 0.121061 15 H 0.138332 16 H 0.143428 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068731 2 C 0.093666 5 C -0.024936 9 C -0.068731 10 C 0.093666 13 C -0.024936 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.091322 2 C 0.047410 3 H 0.018304 4 H 0.016688 5 C 0.127346 6 H -0.011721 7 H -0.040116 8 H -0.066588 9 C -0.091322 10 C 0.047410 11 H 0.018304 12 H 0.016688 13 C 0.127346 14 H -0.011721 15 H -0.040116 16 H -0.066588 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056330 2 C 0.035689 3 H 0.000000 4 H 0.000000 5 C 0.020641 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.056330 10 C 0.035689 11 H 0.000000 12 H 0.000000 13 C 0.020641 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 742.0838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4277 Z= 0.0000 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5339 YY= -37.4388 ZZ= -35.8836 XY= 0.0000 XZ= 0.5835 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5818 YY= 0.5133 ZZ= 2.0685 XY= 0.0000 XZ= 0.5835 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -1.1015 ZZZ= 0.0000 XYY= 0.0002 XXY= 6.6271 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.8535 YYZ= 0.0000 XYZ= -0.5789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8917 YYYY= -255.9711 ZZZZ= -108.4568 XXXY= -0.0032 XXXZ= 42.1870 YYYX= -0.0018 YYYZ= 0.0004 ZZZX= 32.8338 ZZZY= 0.0003 XXYY= -136.5355 XXZZ= -122.4190 YYZZ= -63.3107 XXYZ= 0.0002 YYXZ= 13.3135 ZZXY= -0.0007 N-N= 2.171402349817D+02 E-N=-9.763169310252D+02 KE= 2.322158632802D+02 Exact polarizability: 58.340 0.000 65.597 -6.130 0.000 59.989 Approx polarizability: 70.949 0.000 95.947 -10.771 0.000 91.220 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057403 -0.000364119 -0.000030501 2 6 0.000157487 0.000341198 -0.000106335 3 1 0.000015971 -0.000010861 -0.000020593 4 1 0.000036234 -0.000063457 0.000278100 5 6 0.000016127 0.000026391 0.000024114 6 1 -0.000019856 0.000049723 -0.000260498 7 1 0.000007199 -0.000001648 0.000030894 8 1 -0.000009654 0.000022777 0.000001830 9 6 -0.000057390 -0.000364135 0.000030500 10 6 -0.000157501 0.000341206 0.000106340 11 1 -0.000015971 -0.000010862 0.000020594 12 1 -0.000036234 -0.000063459 -0.000278111 13 6 -0.000016128 0.000026389 -0.000024117 14 1 0.000019855 0.000049725 0.000260510 15 1 -0.000007199 -0.000001648 -0.000030896 16 1 0.000009654 0.000022779 -0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364135 RMS 0.000136430 This type of calculation cannot be archived. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 7 hours 38 minutes 40.8 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 17:30:01 2012.