Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67505/Gau-32043.inp -scrdir=/home/scan-user-1/run/67505/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32044. 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 4-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3061112.cx1b/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97652 -1.20642 -0.25685 H 1.30042 -2.126 0.19834 H 0.82187 -1.27829 -1.31745 C 1.4126 -0.00031 0.27734 H 1.80333 -0.00054 1.27976 C 0.97704 1.2061 -0.25659 H 1.30133 2.12541 0.19888 H 0.82258 1.27836 -1.31719 C -0.97697 -1.20606 0.25682 H -1.30135 -2.12551 -0.19831 H -0.82228 -1.27803 1.31742 C -1.41261 0.00022 -0.27733 H -1.80346 0.00018 -1.2797 C -0.97656 1.20646 0.2566 H -1.30045 2.12591 -0.19888 H -0.82204 1.27863 1.31719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 0.976518 -1.206418 -0.256851 2 1 0 1.300420 -2.126003 0.198336 3 1 0 0.821873 -1.278288 -1.317448 4 6 0 1.412596 -0.000314 0.277345 5 1 0 1.803326 -0.000542 1.279764 6 6 0 0.977036 1.206096 -0.256590 7 1 0 1.301328 2.125409 0.198876 8 1 0 0.822583 1.278356 -1.317195 9 6 0 -0.976967 -1.206059 0.256824 10 1 0 -1.301348 -2.125505 -0.198305 11 1 0 -0.822283 -1.278029 1.317417 12 6 0 -1.412613 0.000217 -0.277333 13 1 0 -1.803465 0.000182 -1.279704 14 6 0 -0.976561 1.206457 0.256596 15 1 0 -1.300446 2.125907 -0.198879 16 1 0 -0.822037 1.278631 1.317190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074219 1.801452 0.000000 4 C 1.389322 2.130113 2.127331 0.000000 5 H 2.121069 2.437208 3.056369 1.075878 0.000000 6 C 2.412514 3.378523 2.705857 1.389325 2.121112 7 H 3.378499 4.251412 3.756896 2.130078 2.437209 8 H 2.705943 3.756970 2.556645 2.127362 3.056408 9 C 2.019893 2.456870 2.391522 2.676613 3.198391 10 H 2.456995 2.631828 2.545255 3.479680 4.042172 11 H 2.391471 2.545048 3.105763 2.776507 2.920139 12 C 2.676628 3.479601 2.776570 2.879145 3.573068 13 H 3.198502 4.042198 2.920327 3.573157 4.422648 14 C 3.146445 4.036499 3.447599 2.676714 3.198670 15 H 4.036374 5.000102 4.164611 3.479684 4.042471 16 H 3.447879 4.165115 4.022635 2.776790 2.920653 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074225 1.801434 0.000000 9 C 3.146461 4.036417 3.447932 0.000000 10 H 4.036583 5.000195 4.165245 1.075987 0.000000 11 H 3.447597 4.164642 4.022669 1.074227 1.801426 12 C 2.676752 3.479755 2.776878 1.389321 2.130099 13 H 3.198778 4.042589 2.920832 2.121092 2.437230 14 C 2.019877 2.456946 2.391424 2.412516 3.378520 15 H 2.456890 2.632003 2.544843 3.378506 4.251412 16 H 2.391383 2.544865 3.105601 2.705931 3.756941 11 12 13 14 15 11 H 0.000000 12 C 2.127353 0.000000 13 H 3.056400 1.075877 0.000000 14 C 2.705885 1.389330 2.121105 0.000000 15 H 3.756937 2.130092 2.437194 1.075987 0.000000 16 H 2.556659 2.127351 3.056385 1.074218 1.801449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904654 4.0348193 2.4718486 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7685052521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.619321997 A.U. after 10 cycles Convg = 0.5773D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33724 -0.28105 Alpha virt. eigenvalues -- 0.14400 0.20691 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34115 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89380 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48840 1.61257 1.62726 1.67693 Alpha virt. eigenvalues -- 1.77699 1.95878 2.00075 2.28259 2.30808 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373469 0.387647 0.397047 0.438448 -0.042447 -0.112797 2 H 0.387647 0.471729 -0.024073 -0.044478 -0.002382 0.003386 3 H 0.397047 -0.024073 0.474412 -0.049702 0.002277 0.000551 4 C 0.438448 -0.044478 -0.049702 5.303575 0.407690 0.438449 5 H -0.042447 -0.002382 0.002277 0.407690 0.468940 -0.042439 6 C -0.112797 0.003386 0.000551 0.438449 -0.042439 5.373447 7 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002382 0.387648 8 H 0.000550 -0.000042 0.001854 -0.049696 0.002277 0.397046 9 C 0.093272 -0.010562 -0.021049 -0.055859 0.000218 -0.018446 10 H -0.010557 -0.000291 -0.000566 0.001084 -0.000017 0.000187 11 H -0.021056 -0.000567 0.000964 -0.006390 0.000402 0.000462 12 C -0.055857 0.001084 -0.006388 -0.052679 0.000011 -0.055839 13 H 0.000217 -0.000017 0.000402 0.000011 0.000004 0.000219 14 C -0.018448 0.000187 0.000462 -0.055848 0.000219 0.093270 15 H 0.000187 0.000000 -0.000011 0.001084 -0.000017 -0.010560 16 H 0.000461 -0.000011 -0.000005 -0.006387 0.000401 -0.021058 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093272 -0.010557 -0.021056 -0.055857 2 H -0.000062 -0.000042 -0.010562 -0.000291 -0.000567 0.001084 3 H -0.000042 0.001854 -0.021049 -0.000566 0.000964 -0.006388 4 C -0.044485 -0.049696 -0.055859 0.001084 -0.006390 -0.052679 5 H -0.002382 0.002277 0.000218 -0.000017 0.000402 0.000011 6 C 0.387648 0.397046 -0.018446 0.000187 0.000462 -0.055839 7 H 0.471749 -0.024078 0.000187 0.000000 -0.000011 0.001084 8 H -0.024078 0.474414 0.000461 -0.000011 -0.000005 -0.006385 9 C 0.000187 0.000461 5.373459 0.387647 0.397047 0.438447 10 H 0.000000 -0.000011 0.387647 0.471735 -0.024078 -0.044479 11 H -0.000011 -0.000005 0.397047 -0.024078 0.474423 -0.049700 12 C 0.001084 -0.006385 0.438447 -0.044479 -0.049700 5.303567 13 H -0.000017 0.000401 -0.042442 -0.002382 0.002277 0.407690 14 C -0.010559 -0.021055 -0.112795 0.003386 0.000551 0.438449 15 H -0.000291 -0.000568 0.003386 -0.000062 -0.000042 -0.044483 16 H -0.000568 0.000964 0.000551 -0.000042 0.001854 -0.049699 13 14 15 16 1 C 0.000217 -0.018448 0.000187 0.000461 2 H -0.000017 0.000187 0.000000 -0.000011 3 H 0.000402 0.000462 -0.000011 -0.000005 4 C 0.000011 -0.055848 0.001084 -0.006387 5 H 0.000004 0.000219 -0.000017 0.000401 6 C 0.000219 0.093270 -0.010560 -0.021058 7 H -0.000017 -0.010559 -0.000291 -0.000568 8 H 0.000401 -0.021055 -0.000568 0.000964 9 C -0.042442 -0.112795 0.003386 0.000551 10 H -0.002382 0.003386 -0.000062 -0.000042 11 H 0.002277 0.000551 -0.000042 0.001854 12 C 0.407690 0.438449 -0.044483 -0.049699 13 H 0.468932 -0.042439 -0.002382 0.002277 14 C -0.042439 5.373454 0.387648 0.397050 15 H -0.002382 0.387648 0.471745 -0.024075 16 H 0.002277 0.397050 -0.024075 0.474412 Mulliken atomic charges: 1 1 C -0.433526 2 H 0.218452 3 H 0.223869 4 C -0.224817 5 H 0.207243 6 C -0.433529 7 H 0.218439 8 H 0.223871 9 C -0.433524 10 H 0.218445 11 H 0.223867 12 C -0.224822 13 H 0.207248 14 C -0.433532 15 H 0.218440 16 H 0.223875 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008795 4 C -0.017573 6 C 0.008781 9 C 0.008789 12 C -0.017574 14 C 0.008783 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084220 2 H 0.018091 3 H -0.009717 4 C -0.212645 5 H 0.027448 6 C 0.084257 7 H 0.018066 8 H -0.009717 9 C 0.084258 10 H 0.018080 11 H -0.009727 12 C -0.212633 13 H 0.027448 14 C 0.084213 15 H 0.018074 16 H -0.009714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092594 2 H 0.000000 3 H 0.000000 4 C -0.185198 5 H 0.000000 6 C 0.092605 7 H 0.000000 8 H 0.000000 9 C 0.092610 10 H 0.000000 11 H 0.000000 12 C -0.185185 13 H 0.000000 14 C 0.092573 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3841 YY= -35.6401 ZZ= -36.8782 XY= 0.0019 XZ= 2.0270 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4166 YY= 3.3274 ZZ= 2.0893 XY= 0.0019 XZ= 2.0270 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= -0.0008 XZZ= 0.0003 YZZ= 0.0008 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6098 YYYY= -308.2550 ZZZZ= -86.4851 XXXY= 0.0137 XXXZ= 13.2175 YYYX= 0.0050 YYYZ= -0.0038 ZZZX= 2.6617 ZZZY= -0.0009 XXYY= -111.4650 XXZZ= -73.4683 YYZZ= -68.8283 XXYZ= -0.0012 YYXZ= 4.0318 ZZXY= 0.0002 N-N= 2.317685052521D+02 E-N=-1.001877321460D+03 KE= 2.312270951297D+02 Exact polarizability: 64.170 0.002 70.929 5.818 -0.001 49.758 Approx polarizability: 63.904 0.001 69.177 7.410 -0.002 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035444 0.000037215 -0.000067822 2 1 -0.000021601 -0.000012617 0.000006506 3 1 0.000048418 -0.000000995 -0.000027958 4 6 -0.000168993 -0.000007448 0.000100195 5 1 0.000088726 0.000004676 -0.000040296 6 6 0.000040520 -0.000035708 -0.000077828 7 1 -0.000028711 0.000014507 0.000007086 8 1 0.000051285 -0.000006499 -0.000025073 9 6 -0.000044168 0.000035537 0.000075545 10 1 0.000030605 -0.000013412 -0.000012293 11 1 -0.000050734 0.000004955 0.000022826 12 6 0.000168548 0.000006135 -0.000097166 13 1 -0.000085174 -0.000000261 0.000038865 14 6 -0.000033629 -0.000037639 0.000071699 15 1 0.000021945 0.000013907 -0.000003389 16 1 -0.000052481 -0.000002354 0.000029102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168993 RMS 0.000054869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953742 -1.209897 -0.253631 2 1 0 1.300528 -2.124885 0.196141 3 1 0 0.832398 -1.280674 -1.320264 4 6 0 1.412597 0.006628 0.277347 5 1 0 1.803324 0.002339 1.279766 6 6 0 0.999810 1.202609 -0.259804 7 1 0 1.301230 2.126527 0.201071 8 1 0 0.812044 1.275974 -1.314376 9 6 0 -0.954194 -1.209546 0.253606 10 1 0 -1.301450 -2.124386 -0.196109 11 1 0 -0.832811 -1.280408 1.320237 12 6 0 -1.412613 0.007159 -0.277334 13 1 0 -1.803459 0.003062 -1.279707 14 6 0 -0.999338 1.202979 0.259812 15 1 0 -1.300347 2.127025 -0.201072 16 1 0 -0.811498 1.276243 1.314371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076921 0.000000 3 H 1.075843 1.797588 0.000000 4 C 1.404428 2.136001 2.132167 0.000000 5 H 2.131341 2.439698 3.057610 1.075886 0.000000 6 C 2.412954 3.372022 2.705421 1.374516 2.111056 7 H 3.385148 4.251414 3.760755 2.124192 2.434719 8 H 2.706439 3.753148 2.556736 2.122613 3.055217 9 C 1.974211 2.434116 2.382024 2.661079 3.182072 10 H 2.434233 2.631378 2.555168 3.483020 4.042374 11 H 2.381975 2.554969 3.121725 2.790329 2.931943 12 C 2.661094 3.482948 2.790393 2.879146 3.573071 13 H 3.182178 4.042403 2.932127 3.573156 4.422645 14 C 3.146445 4.045753 3.467049 2.692395 3.215083 15 H 4.027248 5.000106 4.172961 3.476353 4.042270 16 H 3.428643 4.156773 4.022626 2.762958 2.908835 6 7 8 9 10 6 C 0.000000 7 H 1.075585 0.000000 8 H 1.073667 1.805359 0.000000 9 C 3.146461 4.027292 3.428699 0.000000 10 H 4.045832 5.000195 4.156901 1.076923 0.000000 11 H 3.467046 4.172993 4.022664 1.075852 1.797561 12 C 2.692433 3.476426 2.763050 1.404427 2.135986 13 H 3.215188 4.042387 2.909014 2.131365 2.439720 14 C 2.065574 2.479719 2.400937 2.412955 3.372016 15 H 2.479660 2.632474 2.534941 3.385153 4.251414 16 H 2.400893 2.534963 3.089692 2.706424 3.753116 11 12 13 14 15 11 H 0.000000 12 C 2.132189 0.000000 13 H 3.057640 1.075885 0.000000 14 C 2.705447 1.374520 2.111048 0.000000 15 H 3.760794 2.124206 2.434705 1.075584 0.000000 16 H 2.556747 2.122602 3.055195 1.073661 1.805373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903752 4.0339848 2.4715189 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7673638150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.620547661 A.U. after 10 cycles Convg = 0.7783D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012648206 -0.002300234 0.001476159 2 1 -0.000025645 0.000181251 -0.000160726 3 1 0.000447342 -0.000067764 0.000224019 4 6 -0.000109243 0.003548201 0.000452949 5 1 0.000138643 0.000138099 -0.000055097 6 6 0.012597631 -0.001264763 -0.002268704 7 1 0.000029815 -0.000075567 0.000018872 8 1 -0.000441724 -0.000166092 0.000473188 9 6 0.012638403 -0.002306233 -0.001468555 10 1 0.000035037 0.000180398 0.000154914 11 1 -0.000449725 -0.000061568 -0.000229073 12 6 0.000109687 0.003561633 -0.000449900 13 1 -0.000134849 0.000133156 0.000053575 14 6 -0.012591193 -0.001262087 0.002262855 15 1 -0.000036520 -0.000076206 -0.000015156 16 1 0.000440548 -0.000162224 -0.000469318 ------------------------------------------------------------------- Cartesian Forces: Max 0.012648206 RMS 0.003798764 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # 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 0.930896 -1.213717 -0.250342 2 1 0 1.300830 -2.123547 0.193516 3 1 0 0.840752 -1.282582 -1.321403 4 6 0 1.412423 0.013142 0.277904 5 1 0 1.805884 0.005035 1.279169 6 6 0 1.022676 1.199886 -0.263269 7 1 0 1.303450 2.127468 0.202095 8 1 0 0.801138 1.273150 -1.310405 9 6 0 -0.931357 -1.213371 0.250321 10 1 0 -1.301650 -2.123053 -0.193537 11 1 0 -0.841210 -1.282285 1.321380 12 6 0 -1.412434 0.013680 -0.277892 13 1 0 -1.805951 0.005735 -1.279136 14 6 0 -1.022204 1.200268 0.263277 15 1 0 -1.302632 2.127962 -0.202071 16 1 0 -0.800611 1.273440 1.310407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077800 0.000000 3 H 1.077051 1.792728 0.000000 4 C 1.419894 2.141265 2.136233 0.000000 5 H 2.142514 2.442250 3.058171 1.075829 0.000000 6 C 2.415383 3.366190 2.704698 1.361298 2.102427 7 H 3.392199 4.251025 3.763452 2.118489 2.432540 8 H 2.706489 3.748203 2.556063 2.117550 3.053445 9 C 1.928379 2.411287 2.369699 2.645449 3.167890 10 H 2.411302 2.631104 2.562881 3.485940 4.044056 11 H 2.369676 2.562837 3.132618 2.801041 2.943820 12 C 2.645460 3.485939 2.801082 2.879016 3.575204 13 H 3.167935 4.044086 2.943906 3.575243 4.426091 14 C 3.147337 4.055749 3.485162 2.708670 3.233991 15 H 4.019676 5.000983 4.180766 3.474818 4.045214 16 H 3.408812 4.147652 4.019171 2.748077 2.898903 6 7 8 9 10 6 C 0.000000 7 H 1.075084 0.000000 8 H 1.072819 1.808268 0.000000 9 C 3.147353 4.019688 3.408840 0.000000 10 H 4.055771 5.001000 4.147687 1.077798 0.000000 11 H 3.485162 4.180763 4.019184 1.077052 1.792726 12 C 2.708701 3.474840 2.748135 1.419894 2.141266 13 H 3.234056 4.045265 2.899006 2.142516 2.442250 14 C 2.111583 2.504418 2.409639 2.415383 3.366190 15 H 2.504421 2.637236 2.526847 3.392198 4.251023 16 H 2.409614 2.526814 3.071523 2.706493 3.748206 11 12 13 14 15 11 H 0.000000 12 C 2.136233 0.000000 13 H 3.058170 1.075829 0.000000 14 C 2.704702 1.361299 2.102429 0.000000 15 H 3.763455 2.118488 2.432540 1.075083 0.000000 16 H 2.556070 2.117550 3.053444 1.072818 1.808265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881552 4.0313896 2.4697193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7497767683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.623967826 A.U. after 10 cycles Convg = 0.7570D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.32D-08. Inverted reduced A of dimension 318 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 -0.022865110 -0.003800109 0.003333251 2 1 -0.000085718 0.000249875 -0.000248514 3 1 0.000531380 -0.000131345 0.000228410 4 6 0.000005524 0.005629843 0.000715654 5 1 0.000169014 0.000213063 -0.000037337 6 6 0.022714239 -0.001882499 -0.003951892 7 1 0.000351423 -0.000021890 -0.000009127 8 1 -0.000829611 -0.000258296 0.000666643 9 6 0.022864046 -0.003806882 -0.003330424 10 1 0.000085912 0.000248669 0.000247484 11 1 -0.000532557 -0.000131288 -0.000229020 12 6 -0.000001301 0.005630406 -0.000717371 13 1 -0.000167795 0.000213219 0.000036811 14 6 -0.022716463 -0.001873194 0.003952832 15 1 -0.000352036 -0.000021101 0.000008900 16 1 0.000829054 -0.000258471 -0.000666301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022865110 RMS 0.006823931 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62855 # 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 0.907835 -1.217378 -0.246690 2 1 0 1.299697 -2.122012 0.191177 3 1 0 0.846035 -1.284224 -1.321107 4 6 0 1.412359 0.018723 0.278606 5 1 0 1.808408 0.007192 1.278760 6 6 0 1.045640 1.197945 -0.266975 7 1 0 1.309308 2.128302 0.201949 8 1 0 0.790879 1.270515 -1.305842 9 6 0 -0.908298 -1.217040 0.246671 10 1 0 -1.300512 -2.121519 -0.191201 11 1 0 -0.846503 -1.283927 1.321085 12 6 0 -1.412366 0.019261 -0.278595 13 1 0 -1.808465 0.007893 -1.278731 14 6 0 -1.045170 1.198336 0.266983 15 1 0 -1.308493 2.128799 -0.201925 16 1 0 -0.790357 1.270801 1.305844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078724 0.000000 3 H 1.078267 1.787373 0.000000 4 C 1.434722 2.145480 2.139504 0.000000 5 H 2.153510 2.444409 3.058305 1.075777 0.000000 6 C 2.419336 3.361036 2.704108 1.350076 2.094995 7 H 3.399417 4.250338 3.765589 2.113484 2.430582 8 H 2.706491 3.742886 2.555380 2.112745 3.051478 9 C 1.881952 2.386900 2.353747 2.629368 3.153482 10 H 2.386911 2.628174 2.566206 3.487266 4.044451 11 H 2.353731 2.566174 3.137813 2.808223 2.952513 12 C 2.629378 3.487265 2.808252 2.879156 3.577553 13 H 3.153520 4.044477 2.952581 3.577586 4.429733 14 C 3.148614 4.065570 3.501685 2.725998 3.253525 15 H 4.013853 5.002657 4.188471 3.476545 4.050768 16 H 3.388991 4.137873 4.013329 2.734022 2.889814 6 7 8 9 10 6 C 0.000000 7 H 1.074697 0.000000 8 H 1.072108 1.810525 0.000000 9 C 3.148628 4.013862 3.389015 0.000000 10 H 4.065588 5.002670 4.137902 1.078724 0.000000 11 H 3.501689 4.188471 4.013345 1.078267 1.787371 12 C 2.726027 3.476562 2.734073 1.434723 2.145481 13 H 3.253581 4.050810 2.889903 2.153512 2.444408 14 C 2.157915 2.532317 2.418690 2.419337 3.361037 15 H 2.532324 2.648773 2.522429 3.399417 4.250339 16 H 2.418668 2.522397 3.053066 2.706495 3.742892 11 12 13 14 15 11 H 0.000000 12 C 2.139505 0.000000 13 H 3.058303 1.075777 0.000000 14 C 2.704114 1.350076 2.094996 0.000000 15 H 3.765594 2.113485 2.430582 1.074697 0.000000 16 H 2.555391 2.112746 3.051477 1.072107 1.810523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848346 4.0272460 2.4668176 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7267142021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.628959569 A.U. after 11 cycles Convg = 0.3461D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-14 2.57D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 -0.029336821 -0.004480202 0.004760139 2 1 -0.000286158 0.000272224 -0.000263220 3 1 0.000355954 -0.000148039 0.000300029 4 6 -0.000093770 0.006009458 0.001184173 5 1 0.000317760 0.000202845 -0.000059285 6 6 0.029263704 -0.001595314 -0.005348460 7 1 0.000881408 0.000032614 -0.000127351 8 1 -0.000919974 -0.000294617 0.000776521 9 6 0.029334656 -0.004490647 -0.004759052 10 1 0.000286717 0.000272114 0.000262891 11 1 -0.000356731 -0.000147963 -0.000299998 12 6 0.000098030 0.006009811 -0.001185454 13 1 -0.000316742 0.000202966 0.000058868 14 6 -0.029265986 -0.001583340 0.005349276 15 1 -0.000881560 0.000033002 0.000127346 16 1 0.000919514 -0.000294910 -0.000776423 ------------------------------------------------------------------- Cartesian Forces: Max 0.029336821 RMS 0.008735450 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94277 # 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 0.884787 -1.220694 -0.242718 2 1 0 1.296453 -2.120458 0.189269 3 1 0 0.848073 -1.285526 -1.319572 4 6 0 1.412210 0.023197 0.279558 5 1 0 1.811887 0.008582 1.278176 6 6 0 1.068786 1.196774 -0.271031 7 1 0 1.319710 2.129115 0.200326 8 1 0 0.782414 1.268191 -1.301117 9 6 0 -0.885252 -1.220364 0.242699 10 1 0 -1.297265 -2.119966 -0.189296 11 1 0 -0.848547 -1.285229 1.319551 12 6 0 -1.412214 0.023736 -0.279548 13 1 0 -1.811936 0.009284 -1.278150 14 6 0 -1.068318 1.197175 0.271040 15 1 0 -1.318896 2.129617 -0.200302 16 1 0 -0.781896 1.268475 1.301120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079656 0.000000 3 H 1.079428 1.781784 0.000000 4 C 1.448521 2.148676 2.142014 0.000000 5 H 2.164198 2.446263 3.058095 1.075729 0.000000 6 C 2.424625 3.356745 2.703695 1.341034 2.089029 7 H 3.406856 4.249651 3.767268 2.109437 2.429127 8 H 2.706517 3.737437 2.554628 2.108361 3.049456 9 C 1.835393 2.360691 2.334385 2.612687 3.139598 10 H 2.360698 2.621199 2.564427 3.486291 4.043639 11 H 2.334373 2.564404 3.137433 2.811510 2.958643 12 C 2.612695 3.486293 2.811533 2.879232 3.580721 13 H 3.139631 4.043662 2.958699 3.580750 4.434737 14 C 3.150342 4.074987 3.516590 2.744324 3.274546 15 H 4.010312 5.005492 4.196633 3.482271 4.060355 16 H 3.370049 4.128028 4.005964 2.721839 2.883672 6 7 8 9 10 6 C 0.000000 7 H 1.074430 0.000000 8 H 1.071534 1.812238 0.000000 9 C 3.150355 4.010319 3.370071 0.000000 10 H 4.075002 5.005502 4.128052 1.079656 0.000000 11 H 3.516597 4.196636 4.005981 1.079428 1.781783 12 C 2.744350 3.482286 2.721886 1.448522 2.148677 13 H 3.274596 4.060392 2.883752 2.164200 2.446262 14 C 2.204780 2.564408 2.429388 2.424626 3.356747 15 H 2.564415 2.668847 2.523757 3.406856 4.249652 16 H 2.429367 2.523727 3.036231 2.706521 3.737442 11 12 13 14 15 11 H 0.000000 12 C 2.142015 0.000000 13 H 3.058093 1.075729 0.000000 14 C 2.703702 1.341034 2.089029 0.000000 15 H 3.767274 2.109437 2.429126 1.074430 0.000000 16 H 2.554640 2.108362 3.049455 1.071534 1.812237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806447 4.0209739 2.4627830 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6930884602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.634824596 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.61D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031993722 -0.004333047 0.005680307 2 1 -0.000569967 0.000261953 -0.000220704 3 1 0.000003095 -0.000123534 0.000399395 4 6 -0.000267312 0.005138935 0.001607047 5 1 0.000464176 0.000112277 -0.000087200 6 6 0.032455949 -0.000864359 -0.006281137 7 1 0.001563589 0.000067483 -0.000311780 8 1 -0.000772406 -0.000260604 0.000795693 9 6 0.031991629 -0.004344685 -0.005679464 10 1 0.000570338 0.000261740 0.000220475 11 1 -0.000003692 -0.000123570 -0.000399344 12 6 0.000271084 0.005139072 -0.001608221 13 1 -0.000463388 0.000112435 0.000086866 14 6 -0.032457727 -0.000851348 0.006281922 15 1 -0.001563639 0.000068114 0.000311768 16 1 0.000771992 -0.000260858 -0.000795623 ------------------------------------------------------------------- Cartesian Forces: Max 0.032457727 RMS 0.009578667 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25698 # 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 0.862087 -1.223523 -0.238491 2 1 0 1.290861 -2.119017 0.187888 3 1 0 0.846805 -1.286424 -1.317007 4 6 0 1.411939 0.026546 0.280729 5 1 0 1.816336 0.008954 1.277360 6 6 0 1.092177 1.196262 -0.275423 7 1 0 1.335591 2.129856 0.197022 8 1 0 0.776335 1.266450 -1.296488 9 6 0 -0.862552 -1.223202 0.238472 10 1 0 -1.291670 -2.118526 -0.187916 11 1 0 -0.847283 -1.286128 1.316987 12 6 0 -1.411940 0.027084 -0.280720 13 1 0 -1.816379 0.009657 -1.277337 14 6 0 -1.091710 1.196672 0.275432 15 1 0 -1.334777 2.130364 -0.196998 16 1 0 -0.775820 1.266732 1.296491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080535 0.000000 3 H 1.080457 1.776262 0.000000 4 C 1.461026 2.150981 2.143835 0.000000 5 H 2.174258 2.447720 3.057571 1.075695 0.000000 6 C 2.430980 3.353387 2.703486 1.334087 2.084524 7 H 3.414532 4.249118 3.768576 2.106360 2.428266 8 H 2.706784 3.732224 2.553930 2.104512 3.047555 9 C 1.789378 2.332860 2.312016 2.595566 3.126330 10 H 2.332865 2.609732 2.557404 3.482882 4.041400 11 H 2.312007 2.557387 3.131750 2.810876 2.962038 12 C 2.595573 3.482884 2.810894 2.879152 3.584649 13 H 3.126358 4.041421 2.962086 3.584675 4.441070 14 C 3.152584 4.083883 3.529798 2.763599 3.297160 15 H 4.009550 5.009925 4.205730 3.492667 4.074755 16 H 3.352653 4.118673 3.997736 2.712218 2.881258 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.071100 1.813507 0.000000 9 C 3.152596 4.009557 3.352674 0.000000 10 H 4.083896 5.009933 4.118695 1.080535 0.000000 11 H 3.529806 4.205735 3.997754 1.080457 1.776261 12 C 2.763622 3.492680 2.712261 1.461027 2.150981 13 H 3.297205 4.074787 2.881330 2.174259 2.447718 14 C 2.252289 2.601686 2.442415 2.430981 3.353389 15 H 2.601692 2.699280 2.532196 3.414532 4.249119 16 H 2.442395 2.532168 3.022040 2.706787 3.732230 11 12 13 14 15 11 H 0.000000 12 C 2.143836 0.000000 13 H 3.057569 1.075695 0.000000 14 C 2.703493 1.334088 2.084525 0.000000 15 H 3.768583 2.106360 2.428265 1.074268 0.000000 16 H 2.553942 2.104512 3.047555 1.071100 1.813505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760686 4.0118409 2.4575417 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6466904570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.640975042 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.30D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031394935 -0.003583930 0.006006823 2 1 -0.000839780 0.000224019 -0.000152202 3 1 -0.000370440 -0.000074589 0.000465855 4 6 -0.000470215 0.003721142 0.001865565 5 1 0.000581645 -0.000025218 -0.000119442 6 6 0.033124378 -0.000165705 -0.006710203 7 1 0.002273816 0.000071834 -0.000511771 8 1 -0.000469846 -0.000168570 0.000741224 9 6 0.031393138 -0.003595481 -0.006006125 10 1 0.000840037 0.000223711 0.000152040 11 1 0.000369984 -0.000074748 -0.000465810 12 6 0.000473261 0.003721124 -0.001866628 13 1 -0.000581047 -0.000025022 0.000119168 14 6 -0.033125676 -0.000152578 0.006710899 15 1 -0.002273826 0.000072728 0.000511764 16 1 0.000469505 -0.000168716 -0.000741157 ------------------------------------------------------------------- Cartesian Forces: Max 0.033125676 RMS 0.009578953 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= -0.0033166948 Current lowest Hessian eigenvalue = 0.0004390729 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57116 # 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 0.840218 -1.225748 -0.234158 2 1 0 1.283109 -2.117774 0.187006 3 1 0 0.842598 -1.286841 -1.313747 4 6 0 1.411536 0.028853 0.282061 5 1 0 1.821743 0.008110 1.276241 6 6 0 1.115963 1.196213 -0.280101 7 1 0 1.357706 2.130358 0.191947 8 1 0 0.773104 1.265563 -1.292150 9 6 0 -0.840685 -1.225435 0.234140 10 1 0 -1.283917 -2.117286 -0.187036 11 1 0 -0.843080 -1.286547 1.313728 12 6 0 -1.411535 0.029391 -0.282052 13 1 0 -1.821782 0.008815 -1.276220 14 6 0 -1.115497 1.196632 0.280111 15 1 0 -1.356892 2.130875 -0.191923 16 1 0 -0.772592 1.265844 1.292154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081315 0.000000 3 H 1.081319 1.771090 0.000000 4 C 1.472043 2.152565 2.145074 0.000000 5 H 2.183370 2.448661 3.056741 1.075684 0.000000 6 C 2.438041 3.350915 2.703463 1.328954 2.081326 7 H 3.422399 4.248790 3.769576 2.104125 2.427955 8 H 2.707486 3.727596 2.553442 2.101234 3.045893 9 C 1.744917 2.304125 2.287611 2.578377 3.113861 10 H 2.304128 2.594134 2.545817 3.477273 4.037773 11 H 2.287605 2.545804 3.121720 2.806760 2.962908 12 C 2.578383 3.477275 2.806774 2.878880 3.589265 13 H 3.113886 4.037792 2.962947 3.589287 4.448633 14 C 3.155506 4.092343 3.541492 2.783811 3.321482 15 H 4.011982 5.016394 4.216282 3.508183 4.094553 16 H 3.337486 4.110490 3.989456 2.705706 2.883179 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.070796 1.814435 0.000000 9 C 3.155518 4.011988 3.337505 0.000000 10 H 4.092354 5.016401 4.110508 1.081315 0.000000 11 H 3.541502 4.216289 3.989475 1.081319 1.771089 12 C 2.783833 3.508195 2.705747 1.472044 2.152565 13 H 3.321523 4.094583 2.883245 2.183372 2.448658 14 C 2.300707 2.645061 2.458367 2.438041 3.350917 15 H 2.645068 2.741606 2.548754 3.422399 4.248791 16 H 2.458348 2.548727 3.011279 2.707489 3.727602 11 12 13 14 15 11 H 0.000000 12 C 2.145075 0.000000 13 H 3.056739 1.075684 0.000000 14 C 2.703470 1.328954 2.081326 0.000000 15 H 3.769583 2.104125 2.427954 1.074196 0.000000 16 H 2.553454 2.101235 3.045893 1.070796 1.814434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717636 3.9986624 2.4509031 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5827630811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.646981098 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.31D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.30D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028266119 -0.002517210 0.005708983 2 1 -0.001004815 0.000174117 -0.000090051 3 1 -0.000642116 -0.000012967 0.000471933 4 6 -0.000607296 0.002295741 0.001920293 5 1 0.000657574 -0.000173350 -0.000153715 6 6 0.032140106 0.000242235 -0.006673229 7 1 0.002897359 0.000032787 -0.000684968 8 1 -0.000105479 -0.000042747 0.000639940 9 6 0.028264757 -0.002527676 -0.005708390 10 1 0.001004985 0.000173748 0.000089936 11 1 0.000641783 -0.000013216 -0.000471897 12 6 0.000609605 0.002295632 -0.001921242 13 1 -0.000657140 -0.000173125 0.000153486 14 6 -0.032141064 0.000254876 0.006673823 15 1 -0.002897364 0.000033913 0.000684970 16 1 0.000105223 -0.000042757 -0.000639872 ------------------------------------------------------------------- Cartesian Forces: Max 0.032141064 RMS 0.008982130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88532 # 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 0.819830 -1.227275 -0.229956 2 1 0 1.273831 -2.116737 0.186461 3 1 0 0.836213 -1.286672 -1.310204 4 6 0 1.411061 0.030260 0.283481 5 1 0 1.828092 0.005923 1.274747 6 6 0 1.140403 1.196399 -0.285009 7 1 0 1.386649 2.130335 0.185116 8 1 0 0.773086 1.265768 -1.288238 9 6 0 -0.820298 -1.226969 0.229938 10 1 0 -1.274637 -2.116253 -0.186492 11 1 0 -0.836696 -1.286380 1.310185 12 6 0 -1.411059 0.030798 -0.283473 13 1 0 -1.828127 0.006630 -1.274728 14 6 0 -1.139937 1.196828 0.285020 15 1 0 -1.385835 2.130862 -0.185092 16 1 0 -0.772576 1.266048 1.288242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081972 0.000000 3 H 1.082004 1.766501 0.000000 4 C 1.481407 2.153565 2.145832 0.000000 5 H 2.191233 2.448930 3.055585 1.075693 0.000000 6 C 2.445403 3.349173 2.703553 1.325261 2.079180 7 H 3.430323 4.248570 3.770265 2.102519 2.428022 8 H 2.708765 3.723818 2.553315 2.098521 3.044526 9 C 1.703385 2.275731 2.262660 2.561729 3.102518 10 H 2.275734 2.575613 2.531130 3.470068 4.033085 11 H 2.262655 2.531121 3.108869 2.800014 2.961823 12 C 2.561734 3.470070 2.800024 2.878507 3.594547 13 H 3.102539 4.033102 2.961857 3.594567 4.457327 14 C 3.159456 4.100696 3.552137 2.805080 3.347687 15 H 4.017967 5.025334 4.228820 3.529125 4.120173 16 H 3.325259 4.104259 3.982023 2.702775 2.889908 6 7 8 9 10 6 C 0.000000 7 H 1.074193 0.000000 8 H 1.070608 1.815133 0.000000 9 C 3.159467 4.017974 3.325277 0.000000 10 H 4.100705 5.025340 4.104276 1.081972 0.000000 11 H 3.552148 4.228828 3.982042 1.082004 1.766500 12 C 2.805100 3.529136 2.702812 1.481408 2.153565 13 H 3.347725 4.120200 2.889968 2.191235 2.448927 14 C 2.350506 2.695376 2.477811 2.445403 3.349175 15 H 2.695382 2.797092 2.574153 3.430323 4.248571 16 H 2.477793 2.574127 3.004550 2.708768 3.723824 11 12 13 14 15 11 H 0.000000 12 C 2.145833 0.000000 13 H 3.055583 1.075693 0.000000 14 C 2.703561 1.325261 2.079180 0.000000 15 H 3.770272 2.102519 2.428022 1.074193 0.000000 16 H 2.553328 2.098522 3.044526 1.070608 1.815132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684471 3.9796917 2.4424854 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4898672124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.652554235 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.71D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023361959 -0.001379839 0.004846284 2 1 -0.001015173 0.000129116 -0.000056542 3 1 -0.000753166 0.000053933 0.000415929 4 6 -0.000562389 0.001139388 0.001790575 5 1 0.000689927 -0.000302359 -0.000184454 6 6 0.030175501 0.000321747 -0.006263194 7 1 0.003349687 -0.000053845 -0.000804066 8 1 0.000251149 0.000089853 0.000518398 9 6 0.023361075 -0.001388518 -0.004845780 10 1 0.001015279 0.000128743 0.000056465 11 1 0.000752942 0.000053650 -0.000415900 12 6 0.000564061 0.001139281 -0.001791403 13 1 -0.000689631 -0.000302116 0.000184260 14 6 -0.030176269 0.000333543 0.006263685 15 1 -0.003349714 -0.000052551 0.000804074 16 1 -0.000251320 0.000089974 -0.000518330 ------------------------------------------------------------------- Cartesian Forces: Max 0.030176269 RMS 0.008011736 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19943 # 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 0.801756 -1.228035 -0.226203 2 1 0 1.264064 -2.115839 0.185961 3 1 0 0.828694 -1.285767 -1.306844 4 6 0 1.410689 0.030920 0.284911 5 1 0 1.835361 0.002347 1.272839 6 6 0 1.165801 1.196600 -0.290080 7 1 0 1.422757 2.129395 0.176665 8 1 0 0.776625 1.267248 -1.284848 9 6 0 -0.802225 -1.227736 0.226185 10 1 0 -1.264869 -2.115358 -0.185992 11 1 0 -0.829180 -1.285477 1.306826 12 6 0 -1.410685 0.031458 -0.284904 13 1 0 -1.835394 0.003057 -1.272821 14 6 0 -1.165336 1.197039 0.290091 15 1 0 -1.421943 2.129936 -0.176641 16 1 0 -0.776116 1.267530 1.284853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.082518 1.762678 0.000000 4 C 1.488960 2.154034 2.146175 0.000000 5 H 2.197568 2.448346 3.054076 1.075716 0.000000 6 C 2.452644 3.347913 2.703626 1.322647 2.077803 7 H 3.438063 4.248209 3.770549 2.101300 2.428203 8 H 2.710682 3.721042 2.553640 2.096352 3.043462 9 C 1.666557 2.249421 2.239072 2.546497 3.092806 10 H 2.249422 2.556140 2.515460 3.462206 4.027938 11 H 2.239069 2.515454 3.095128 2.791813 2.959633 12 C 2.546501 3.462207 2.791821 2.878340 3.600587 13 H 3.092824 4.027953 2.959660 3.600605 4.467082 14 C 3.164964 4.109500 3.562399 2.827678 3.375983 15 H 4.027812 5.037134 4.243791 3.555658 4.151826 16 H 3.316748 4.100864 3.976385 2.703924 2.901835 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.070520 1.815711 0.000000 9 C 3.164974 4.027818 3.316765 0.000000 10 H 4.109508 5.037140 4.100879 1.082499 0.000000 11 H 3.562410 4.243799 3.976404 1.082518 1.762677 12 C 2.827696 3.555669 2.703958 1.488961 2.154035 13 H 3.376017 4.151851 2.901889 2.197569 2.448343 14 C 2.402248 2.753248 2.501315 2.452645 3.347916 15 H 2.753254 2.866556 2.608842 3.438064 4.248210 16 H 2.501298 2.608818 3.002394 2.710685 3.721048 11 12 13 14 15 11 H 0.000000 12 C 2.146176 0.000000 13 H 3.054074 1.075715 0.000000 14 C 2.703634 1.322648 2.077803 0.000000 15 H 3.770556 2.101300 2.428202 1.074236 0.000000 16 H 2.553653 2.096352 3.043462 1.070519 1.815710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668071 3.9526945 2.4317032 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3472308367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.657529536 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 2.74D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017542435 -0.000359763 0.003592691 2 1 -0.000874951 0.000098561 -0.000059500 3 1 -0.000708838 0.000120471 0.000314208 4 6 -0.000239330 0.000338559 0.001525637 5 1 0.000683392 -0.000392657 -0.000204250 6 6 0.027687192 0.000166345 -0.005590564 7 1 0.003578368 -0.000179531 -0.000856852 8 1 0.000558167 0.000205245 0.000395204 9 6 0.017542000 -0.000366283 -0.003592272 10 1 0.000875015 0.000098240 0.000059454 11 1 0.000708709 0.000120214 -0.000314183 12 6 0.000240496 0.000338573 -0.001526340 13 1 -0.000683206 -0.000392408 0.000204084 14 6 -0.027687880 0.000177110 0.005590958 15 1 -0.003578438 -0.000178153 0.000856862 16 1 -0.000558262 0.000205478 -0.000395136 ------------------------------------------------------------------- Cartesian Forces: Max 0.027687880 RMS 0.006883833 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51344 # 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 0.786901 -1.227998 -0.223246 2 1 0 1.255092 -2.114965 0.185113 3 1 0 0.821216 -1.283948 -1.304135 4 6 0 1.410739 0.030986 0.286261 5 1 0 1.843483 -0.002538 1.270553 6 6 0 1.192341 1.196631 -0.295211 7 1 0 1.465712 2.127122 0.166932 8 1 0 0.784034 1.270077 -1.282072 9 6 0 -0.787369 -1.227705 0.223228 10 1 0 -1.255897 -2.114488 -0.185144 11 1 0 -0.821703 -1.283661 1.304117 12 6 0 -1.410735 0.031524 -0.286255 13 1 0 -1.843514 -0.001825 -1.270537 14 6 0 -1.191876 1.197081 0.295223 15 1 0 -1.464899 2.127681 -0.166907 16 1 0 -0.783527 1.270362 1.282077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082899 0.000000 3 H 1.082880 1.759743 0.000000 4 C 1.494595 2.153965 2.146147 0.000000 5 H 2.202170 2.446780 3.052221 1.075742 0.000000 6 C 2.459347 3.346837 2.703503 1.320809 2.076924 7 H 3.445266 4.247352 3.770253 2.100249 2.428198 8 H 2.713208 3.719279 2.554390 2.094701 3.042675 9 C 1.636358 2.227181 2.218907 2.533764 3.085338 10 H 2.227182 2.538140 2.501267 3.454885 4.023126 11 H 2.218905 2.501263 3.082557 2.783545 2.957299 12 C 2.533766 3.454887 2.783550 2.878974 3.607596 13 H 3.085353 4.023138 2.957322 3.607612 4.477844 14 C 3.172597 4.119396 3.572952 2.851923 3.406429 15 H 4.041579 5.051962 4.261316 3.587588 4.189215 16 H 3.312709 4.101188 3.973435 2.709705 2.919176 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.070515 1.816266 0.000000 9 C 3.172607 4.041585 3.312725 0.000000 10 H 4.119404 5.051967 4.101201 1.082899 0.000000 11 H 3.572963 4.261326 3.973454 1.082880 1.759743 12 C 2.851939 3.587598 2.709737 1.494596 2.153965 13 H 3.406460 4.189238 2.919226 2.202171 2.446777 14 C 2.456237 2.818547 2.529309 2.459348 3.346840 15 H 2.818553 2.949565 2.652692 3.445267 4.247353 16 H 2.529293 2.652670 3.005346 2.713211 3.719285 11 12 13 14 15 11 H 0.000000 12 C 2.146148 0.000000 13 H 3.052219 1.075742 0.000000 14 C 2.703511 1.320809 2.076923 0.000000 15 H 3.770260 2.100250 2.428197 1.074301 0.000000 16 H 2.554403 2.094702 3.042675 1.070514 1.816265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674089 3.9155573 2.4179283 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1280090786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.661861191 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 2.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011849135 0.000420018 0.002234432 2 1 -0.000642162 0.000082576 -0.000092380 3 1 -0.000565012 0.000180134 0.000195561 4 6 0.000383559 -0.000128488 0.001186375 5 1 0.000647592 -0.000435962 -0.000206932 6 6 0.024984778 -0.000086252 -0.004767076 7 1 0.003566328 -0.000320888 -0.000843645 8 1 0.000793580 0.000285343 0.000281385 9 6 0.011849065 0.000415633 -0.002234094 10 1 0.000642203 0.000082341 0.000092358 11 1 0.000564962 0.000179938 -0.000195539 12 6 -0.000382768 -0.000128233 -0.001186953 13 1 -0.000647489 -0.000435718 0.000206791 14 6 -0.024985438 -0.000076588 0.004767386 15 1 -0.003566448 -0.000319516 0.000843652 16 1 -0.000793615 0.000285660 -0.000281320 ------------------------------------------------------------------- Cartesian Forces: Max 0.024985438 RMS 0.005809193 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82733 # 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 0.775811 -1.227210 -0.221331 2 1 0 1.248004 -2.114020 0.183527 3 1 0 0.814739 -1.281093 -1.302410 4 6 0 1.411650 0.030618 0.287434 5 1 0 1.852292 -0.008475 1.268036 6 6 0 1.219881 1.196372 -0.300232 7 1 0 1.514008 2.123250 0.156527 8 1 0 0.795414 1.274118 -1.279988 9 6 0 -0.776279 -1.226921 0.221314 10 1 0 -1.248809 -2.113544 -0.183558 11 1 0 -0.815226 -1.280808 1.302393 12 6 0 -1.411645 0.031157 -0.287429 13 1 0 -1.852322 -0.007759 -1.268022 14 6 0 -1.219417 1.196832 0.300244 15 1 0 -1.513197 2.123827 -0.156502 16 1 0 -0.794907 1.274408 1.279994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083121 1.757696 0.000000 4 C 1.498421 2.153380 2.145808 0.000000 5 H 2.205072 2.444308 3.050126 1.075767 0.000000 6 C 2.465193 3.345670 2.703023 1.319511 2.076311 7 H 3.451564 4.245697 3.769221 2.099220 2.427785 8 H 2.716207 3.718358 2.555382 2.093526 3.042114 9 C 1.613976 2.210452 2.203635 2.524442 3.080523 10 H 2.210452 2.523654 2.490589 3.449247 4.019362 11 H 2.203634 2.490586 3.072748 2.776500 2.955615 12 C 2.524444 3.449248 2.776503 2.881225 3.615843 13 H 3.080537 4.019372 2.955634 3.615858 4.489516 14 C 3.182602 4.130803 3.584188 2.877974 3.438718 15 H 4.058720 5.069437 4.280872 3.623994 4.231139 16 H 3.313491 4.105748 3.973708 2.720492 2.941699 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070578 1.816859 0.000000 9 C 3.182611 4.058726 3.313506 0.000000 10 H 4.130810 5.069442 4.105760 1.083193 0.000000 11 H 3.584200 4.280882 3.973725 1.083121 1.757696 12 C 2.877989 3.624003 2.720521 1.498421 2.153380 13 H 3.438746 4.231160 2.941744 2.205072 2.444304 14 C 2.512120 2.889726 2.561767 2.465194 3.345672 15 H 2.889731 3.043347 2.704424 3.451565 4.245698 16 H 2.561752 2.704404 3.013739 2.716210 3.718364 11 12 13 14 15 11 H 0.000000 12 C 2.145809 0.000000 13 H 3.050124 1.075767 0.000000 14 C 2.703030 1.319511 2.076311 0.000000 15 H 3.769227 2.099220 2.427784 1.074357 0.000000 16 H 2.555395 2.093526 3.042114 1.070577 1.816858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705539 3.8675767 2.4008771 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8127793147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.665603994 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 2.24D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007272228 0.000922169 0.001076387 2 1 -0.000405841 0.000074834 -0.000138467 3 1 -0.000400684 0.000225827 0.000091419 4 6 0.001202205 -0.000348727 0.000836650 5 1 0.000595679 -0.000437114 -0.000191472 6 6 0.022293479 -0.000320963 -0.003905534 7 1 0.003345292 -0.000441863 -0.000774972 8 1 0.000948609 0.000321781 0.000184218 9 6 0.007272418 0.000919513 -0.001076122 10 1 0.000405869 0.000074687 0.000138463 11 1 0.000400694 0.000225700 -0.000091400 12 6 -0.001201680 -0.000348157 -0.000837116 13 1 -0.000595633 -0.000436882 0.000191353 14 6 -0.022294118 -0.000312380 0.003905775 15 1 -0.003345457 -0.000440576 0.000774975 16 1 -0.000948606 0.000322151 -0.000184158 ------------------------------------------------------------------- Cartesian Forces: Max 0.022294118 RMS 0.004930954 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14122 # 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 0.768202 -1.225786 -0.220459 2 1 0 1.243102 -2.112980 0.180962 3 1 0 0.809589 -1.277214 -1.301729 4 6 0 1.413804 0.029958 0.288356 5 1 0 1.861557 -0.015096 1.265500 6 6 0 1.248020 1.195790 -0.304954 7 1 0 1.565172 2.117828 0.146206 8 1 0 0.810470 1.279011 -1.278614 9 6 0 -0.768670 -1.225499 0.220443 10 1 0 -1.243906 -2.112507 -0.180994 11 1 0 -0.810076 -1.276930 1.301711 12 6 0 -1.413798 0.030498 -0.288350 13 1 0 -1.861586 -0.014376 -1.265487 14 6 0 -1.247557 1.196261 0.304966 15 1 0 -1.564363 2.118424 -0.146181 16 1 0 -0.809963 1.279306 1.278621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756363 0.000000 4 C 1.500862 2.152407 2.145260 0.000000 5 H 2.206642 2.441275 3.047989 1.075790 0.000000 6 C 2.470100 3.344263 2.702134 1.318584 2.075812 7 H 3.456784 4.243191 3.767456 2.098170 2.426938 8 H 2.719464 3.717948 2.556329 2.092735 3.041712 9 C 1.598866 2.199184 2.193304 2.518725 3.078200 10 H 2.199184 2.513210 2.484071 3.445848 4.016886 11 H 2.193303 2.484069 3.066140 2.771369 2.954853 12 C 2.518727 3.445849 2.771371 2.885814 3.625532 13 H 3.078211 4.016895 2.954869 3.625544 4.501965 14 C 3.194631 4.143650 3.596025 2.905749 3.472262 15 H 4.078004 5.088582 4.301313 3.663330 4.275708 16 H 3.318634 4.114309 3.977053 2.736171 2.968614 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070697 1.817499 0.000000 9 C 3.194640 4.078010 3.318648 0.000000 10 H 4.143657 5.088586 4.114320 1.083413 0.000000 11 H 3.596036 4.301323 3.977070 1.083283 1.756363 12 C 2.905763 3.663338 2.736198 1.500863 2.152407 13 H 3.472287 4.275727 2.968654 2.206642 2.441272 14 C 2.569029 2.964108 2.598086 2.470101 3.344266 15 H 2.964112 3.143164 2.761675 3.456785 4.243192 16 H 2.598072 2.761657 3.027418 2.719467 3.717954 11 12 13 14 15 11 H 0.000000 12 C 2.145261 0.000000 13 H 3.047987 1.075790 0.000000 14 C 2.702141 1.318584 2.075812 0.000000 15 H 3.767463 2.098170 2.426937 1.074376 0.000000 16 H 2.556341 2.092735 3.041712 1.070696 1.817498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762029 3.8102859 2.3808990 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4042611607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.668857511 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 2.00D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004240229 0.001201358 0.000274393 2 1 -0.000234199 0.000068439 -0.000180990 3 1 -0.000275273 0.000254086 0.000019278 4 6 0.002014717 -0.000435271 0.000528677 5 1 0.000539467 -0.000412325 -0.000163989 6 6 0.019761695 -0.000488502 -0.003103494 7 1 0.002994439 -0.000511709 -0.000669504 8 1 0.001027325 0.000319648 0.000109112 9 6 0.004240587 0.001199853 -0.000274190 10 1 0.000234221 0.000068355 0.000180999 11 1 0.000275323 0.000254011 -0.000019261 12 6 -0.002014382 -0.000434394 -0.000529048 13 1 -0.000539459 -0.000412110 0.000163892 14 6 -0.019762302 -0.000480924 0.003103682 15 1 -0.002994629 -0.000510555 0.000669504 16 1 -0.001027301 0.000320041 -0.000109059 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762302 RMS 0.004262217 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # 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 0.763127 -1.223840 -0.220441 2 1 0 1.239862 -2.111898 0.177359 3 1 0 0.805439 -1.272416 -1.301923 4 6 0 1.417368 0.029094 0.289000 5 1 0 1.871088 -0.022123 1.263113 6 6 0 1.276393 1.194910 -0.309245 7 1 0 1.616892 2.111170 0.136587 8 1 0 0.828627 1.284329 -1.277879 9 6 0 -0.763595 -1.223555 0.220425 10 1 0 -1.240666 -2.111426 -0.177390 11 1 0 -0.805925 -1.272133 1.301906 12 6 0 -1.417362 0.029635 -0.288996 13 1 0 -1.871117 -0.021399 -1.263102 14 6 0 -1.275931 1.195392 0.309257 15 1 0 -1.616085 2.111786 -0.136562 16 1 0 -0.828119 1.284631 1.277886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083399 1.755486 0.000000 4 C 1.502466 2.151237 2.144626 0.000000 5 H 2.207404 2.438128 3.046022 1.075817 0.000000 6 C 2.474203 3.342618 2.700908 1.317914 2.075365 7 H 3.461022 4.240060 3.765158 2.097159 2.425823 8 H 2.722752 3.717686 2.556963 2.092209 3.041411 9 C 1.589102 2.191996 2.186732 2.516035 3.077693 10 H 2.191996 2.505766 2.480939 3.444486 4.015376 11 H 2.186732 2.480938 3.062094 2.768068 2.954730 12 C 2.516036 3.444487 2.768069 2.893056 3.636706 13 H 3.077702 4.015384 2.954743 3.636717 4.515071 14 C 3.207963 4.157496 3.608057 2.935050 3.506553 15 H 4.098059 5.108276 4.321419 3.704125 4.321231 16 H 3.327083 4.126029 3.982765 2.756171 2.998924 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070860 1.818169 0.000000 9 C 3.207970 4.098065 3.327095 0.000000 10 H 4.157502 5.108280 4.126038 1.083590 0.000000 11 H 3.608068 4.321429 3.982781 1.083399 1.755485 12 C 2.935063 3.704133 2.756195 1.502467 2.151237 13 H 3.506576 4.321248 2.998961 2.207405 2.438124 14 C 2.626196 3.039225 2.637437 2.474204 3.342620 15 H 3.039229 3.244495 2.822039 3.461022 4.240061 16 H 2.637424 2.822022 3.045774 2.722754 3.717691 11 12 13 14 15 11 H 0.000000 12 C 2.144627 0.000000 13 H 3.046020 1.075816 0.000000 14 C 2.700914 1.317914 2.075365 0.000000 15 H 3.765164 2.097159 2.425822 1.074354 0.000000 16 H 2.556974 2.092210 3.041411 1.070860 1.818169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841392 3.7465355 2.3587682 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9246767833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.671709627 A.U. after 10 cycles Convg = 0.8824D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.85D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002512726 0.001349386 -0.000211163 2 1 -0.000139938 0.000060783 -0.000212582 3 1 -0.000203778 0.000267770 -0.000023346 4 6 0.002642807 -0.000473561 0.000286957 5 1 0.000484131 -0.000379061 -0.000133648 6 6 0.017453190 -0.000595964 -0.002413490 7 1 0.002601312 -0.000527114 -0.000549595 8 1 0.001045101 0.000293541 0.000057130 9 6 0.002513187 0.001348538 0.000211318 10 1 0.000139956 0.000060734 0.000212598 11 1 0.000203854 0.000267725 0.000023360 12 6 -0.002642611 -0.000472449 -0.000287253 13 1 -0.000484149 -0.000378866 0.000133569 14 6 -0.017453758 -0.000589290 0.002413636 15 1 -0.002601508 -0.000526109 0.000549593 16 1 -0.001045069 0.000293936 -0.000057085 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453758 RMS 0.003738182 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76938 # 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 0.759595 -1.221433 -0.221076 2 1 0 1.237501 -2.110831 0.172726 3 1 0 0.801710 -1.266784 -1.302799 4 6 0 1.422277 0.028052 0.289384 5 1 0 1.880743 -0.029455 1.260959 6 6 0 1.304799 1.193768 -0.313051 7 1 0 1.667737 2.103635 0.128025 8 1 0 0.849288 1.289751 -1.277655 9 6 0 -0.760062 -1.221149 0.221060 10 1 0 -1.238304 -2.110360 -0.172756 11 1 0 -0.802194 -1.266503 1.302782 12 6 0 -1.422271 0.028595 -0.289380 13 1 0 -1.880773 -0.028727 -1.260949 14 6 0 -1.304338 1.194261 0.313064 15 1 0 -1.666934 2.104270 -0.128000 16 1 0 -0.848780 1.290061 1.277663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083745 0.000000 3 H 1.083492 1.754851 0.000000 4 C 1.503638 2.150017 2.144004 0.000000 5 H 2.207762 2.435188 3.044364 1.075851 0.000000 6 C 2.477681 3.340792 2.699448 1.317431 2.074968 7 H 3.464487 4.236606 3.762577 2.096266 2.424661 8 H 2.725884 3.717294 2.557101 2.091844 3.041178 9 C 1.582670 2.187265 2.182513 2.515507 3.078210 10 H 2.187265 2.499794 2.479975 3.444572 4.014245 11 H 2.182513 2.479975 3.059667 2.766066 2.954689 12 C 2.515507 3.444572 2.766066 2.902831 3.649223 13 H 3.078218 4.014251 2.954700 3.649232 4.528689 14 C 3.221910 4.171844 3.619834 2.965643 3.541289 15 H 4.117888 5.127695 4.340318 3.745413 4.366692 16 H 3.337767 4.139991 3.990033 2.779760 3.031781 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071057 1.818847 0.000000 9 C 3.221917 4.117894 3.337779 0.000000 10 H 4.171849 5.127699 4.140000 1.083745 0.000000 11 H 3.619844 4.340327 3.990048 1.083492 1.754851 12 C 2.965654 3.745420 2.779781 1.503639 2.150017 13 H 3.541310 4.366708 3.031814 2.207762 2.435185 14 C 2.683211 3.113589 2.679106 2.477682 3.340794 15 H 3.113592 3.344485 2.883837 3.464487 4.236607 16 H 2.679094 2.883822 3.068075 2.725886 3.717299 11 12 13 14 15 11 H 0.000000 12 C 2.144004 0.000000 13 H 3.044362 1.075851 0.000000 14 C 2.699454 1.317431 2.074968 0.000000 15 H 3.762582 2.096266 2.424660 1.074304 0.000000 16 H 2.557112 2.091845 3.041178 1.071057 1.818846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941928 3.6790596 2.3352932 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4012739654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.674221189 A.U. after 10 cycles Convg = 0.8189D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.77D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604261 0.001430244 -0.000499706 2 1 -0.000098828 0.000053074 -0.000234837 3 1 -0.000172160 0.000273030 -0.000047522 4 6 0.003012672 -0.000500273 0.000110673 5 1 0.000429315 -0.000347071 -0.000106378 6 6 0.015376000 -0.000664521 -0.001843905 7 1 0.002224534 -0.000506386 -0.000433411 8 1 0.001021340 0.000257925 0.000024266 9 6 0.001604785 0.001429738 0.000499826 10 1 0.000098843 0.000053040 0.000234856 11 1 0.000172250 0.000272996 0.000047534 12 6 -0.003012580 -0.000499029 -0.000110910 13 1 -0.000429351 -0.000346896 0.000106315 14 6 -0.015376528 -0.000658653 0.001844018 15 1 -0.002224724 -0.000505526 0.000433408 16 1 -0.001021307 0.000258307 -0.000024227 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376528 RMS 0.003300680 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08360 # 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 0.756908 -1.218582 -0.222256 2 1 0 1.235439 -2.109809 0.167028 3 1 0 0.797902 -1.260326 -1.304247 4 6 0 1.428323 0.026823 0.289537 5 1 0 1.890362 -0.037099 1.259062 6 6 0 1.333145 1.192388 -0.316364 7 1 0 1.717070 2.095487 0.120682 8 1 0 0.871976 1.295101 -1.277823 9 6 0 -0.757374 -1.218299 0.222240 10 1 0 -1.236242 -2.109338 -0.167058 11 1 0 -0.798383 -1.260045 1.304231 12 6 0 -1.428317 0.027369 -0.289534 13 1 0 -1.890393 -0.036367 -1.259053 14 6 0 -1.332685 1.192891 0.316377 15 1 0 -1.716269 2.096142 -0.120657 16 1 0 -0.871467 1.295420 1.277831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754340 0.000000 4 C 1.504582 2.148816 2.143440 0.000000 5 H 2.207923 2.432610 3.043075 1.075892 0.000000 6 C 2.480662 3.338820 2.697815 1.317086 2.074631 7 H 3.467359 4.233041 3.759891 2.095533 2.423605 8 H 2.728748 3.716600 2.556637 2.091571 3.040995 9 C 1.578172 2.183836 2.179636 2.516373 3.079081 10 H 2.183836 2.494157 2.480274 3.445515 4.012935 11 H 2.179636 2.480274 3.058150 2.764752 2.954148 12 C 2.516373 3.445515 2.764752 2.914741 3.662777 13 H 3.079088 4.012940 2.954157 3.662786 4.542578 14 C 3.236006 4.186334 3.630991 2.997266 3.576250 15 H 4.136947 5.146393 4.357501 3.786661 4.411591 16 H 3.349937 4.155541 3.998220 2.806260 3.066539 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071275 1.819510 0.000000 9 C 3.236013 4.136952 3.349948 0.000000 10 H 4.186339 5.146397 4.155549 1.083890 0.000000 11 H 3.631001 4.357510 3.998233 1.083572 1.754340 12 C 2.997276 3.786668 2.806280 1.504582 2.148816 13 H 3.576269 4.411606 3.066568 2.207923 2.432607 14 C 2.739893 3.186532 2.722581 2.480662 3.338822 15 H 3.186535 3.441812 2.946135 3.467359 4.233042 16 H 2.722570 2.946121 3.093697 2.728750 3.716604 11 12 13 14 15 11 H 0.000000 12 C 2.143440 0.000000 13 H 3.043073 1.075892 0.000000 14 C 2.697820 1.317086 2.074631 0.000000 15 H 3.759895 2.095533 2.423605 1.074242 0.000000 16 H 2.556647 2.091571 3.040995 1.071275 1.819510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062817 3.6098971 2.3111269 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8567985219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.676435596 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.79D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128733 0.001468552 -0.000688478 2 1 -0.000083261 0.000046955 -0.000252087 3 1 -0.000162310 0.000274825 -0.000062171 4 6 0.003139135 -0.000521117 -0.000012709 5 1 0.000373331 -0.000318586 -0.000083605 6 6 0.013518246 -0.000707066 -0.001382520 7 1 0.001889576 -0.000469033 -0.000330453 8 1 0.000973157 0.000221825 0.000004613 9 6 0.001129291 0.001468218 0.000688573 10 1 0.000083275 0.000046926 0.000252106 11 1 0.000162408 0.000274792 0.000062181 12 6 -0.003139120 -0.000519834 0.000012519 13 1 -0.000373379 -0.000318433 0.000083555 14 6 -0.013518737 -0.000701912 0.001382607 15 1 -0.001889753 -0.000468301 0.000330450 16 1 -0.000973125 0.000222188 -0.000004581 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518737 RMS 0.002919116 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39786 # 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 0.754659 -1.215302 -0.223957 2 1 0 1.233388 -2.108830 0.160159 3 1 0 0.793667 -1.252980 -1.306243 4 6 0 1.435239 0.025398 0.289490 5 1 0 1.899731 -0.045090 1.257438 6 6 0 1.361386 1.190781 -0.319195 7 1 0 1.764702 2.086883 0.114619 8 1 0 0.896362 1.300313 -1.278296 9 6 0 -0.755124 -1.215019 0.223941 10 1 0 -1.234191 -2.108360 -0.160189 11 1 0 -0.794145 -1.252700 1.306227 12 6 0 -1.435234 0.025946 -0.289487 13 1 0 -1.899763 -0.044355 -1.257430 14 6 0 -1.360927 1.191296 0.319208 15 1 0 -1.763904 2.087556 -0.114594 16 1 0 -0.895852 1.300641 1.278306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083644 1.753901 0.000000 4 C 1.505375 2.147649 2.142949 0.000000 5 H 2.207966 2.430443 3.042176 1.075939 0.000000 6 C 2.483228 3.336704 2.696023 1.316841 2.074359 7 H 3.469762 4.229465 3.757186 2.094958 2.422721 8 H 2.731306 3.715508 2.555510 2.091352 3.040857 9 C 1.574819 2.181087 2.177534 2.518059 3.079789 10 H 2.181087 2.488286 2.481394 3.446881 4.011011 11 H 2.177534 2.481394 3.057146 2.763592 2.952570 12 C 2.518059 3.446881 2.763592 2.928281 3.676957 13 H 3.079796 4.011016 2.952578 3.676965 4.556393 14 C 3.249991 4.200785 3.641270 3.029644 3.611207 15 H 4.154996 5.164194 4.372685 3.827571 4.455657 16 H 3.363175 4.172338 4.006912 2.835135 3.102695 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.071504 1.820143 0.000000 9 C 3.249997 4.155001 3.363186 0.000000 10 H 4.200789 5.164198 4.172346 1.084029 0.000000 11 H 3.641278 4.372693 4.006925 1.083644 1.753901 12 C 3.029654 3.827578 2.835153 1.505375 2.147649 13 H 3.611224 4.455670 3.102721 2.207966 2.430441 14 C 2.796166 3.257835 2.767536 2.483229 3.336706 15 H 3.257837 3.536044 3.008483 3.469762 4.229466 16 H 2.767526 3.008470 3.122218 2.731307 3.715512 11 12 13 14 15 11 H 0.000000 12 C 2.142949 0.000000 13 H 3.042174 1.075939 0.000000 14 C 2.696027 1.316841 2.074359 0.000000 15 H 3.757190 2.094958 2.422721 1.074178 0.000000 16 H 2.555519 2.091352 3.040857 1.071504 1.820143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203370 3.5404376 2.2867446 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3072414827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.678387667 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.79D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866834 0.001470112 -0.000829146 2 1 -0.000076541 0.000042958 -0.000267122 3 1 -0.000162312 0.000275316 -0.000071730 4 6 0.003076912 -0.000532204 -0.000097818 5 1 0.000315586 -0.000292637 -0.000064604 6 6 0.011864055 -0.000729123 -0.001012586 7 1 0.001601376 -0.000426834 -0.000243245 8 1 0.000913067 0.000189136 -0.000006867 9 6 0.000867404 0.001469866 0.000829222 10 1 0.000076554 0.000042931 0.000267139 11 1 0.000162414 0.000275279 0.000071738 12 6 -0.003076951 -0.000530956 0.000097667 13 1 -0.000315641 -0.000292507 0.000064565 14 6 -0.011864512 -0.000724601 0.001012653 15 1 -0.001601539 -0.000426214 0.000243242 16 1 -0.000913037 0.000189477 0.000006893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864512 RMS 0.002579777 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71214 # 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 0.752621 -1.211612 -0.226206 2 1 0 1.231260 -2.107882 0.151964 3 1 0 0.788770 -1.244656 -1.308810 4 6 0 1.442757 0.023772 0.289266 5 1 0 1.908583 -0.053443 1.256114 6 6 0 1.389496 1.188961 -0.321563 7 1 0 1.810637 2.077910 0.109865 8 1 0 0.922250 1.305377 -1.279033 9 6 0 -0.753084 -1.211330 0.226190 10 1 0 -1.232063 -2.107413 -0.151993 11 1 0 -0.789246 -1.244377 1.308793 12 6 0 -1.442751 0.024323 -0.289263 13 1 0 -1.908616 -0.052704 -1.256107 14 6 0 -1.389038 1.189486 0.321576 15 1 0 -1.809842 2.078600 -0.109840 16 1 0 -0.921740 1.305714 1.279043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083711 1.753516 0.000000 4 C 1.506045 2.146516 2.142534 0.000000 5 H 2.207912 2.428710 3.041677 1.075988 0.000000 6 C 2.485448 3.334432 2.694070 1.316667 2.074146 7 H 3.471785 4.225908 3.754503 2.094517 2.422012 8 H 2.733578 3.713970 2.553697 2.091171 3.040758 9 C 1.572198 2.178746 2.175924 2.520153 3.079921 10 H 2.178746 2.482006 2.483212 3.448379 4.008143 11 H 2.175924 2.483212 3.056465 2.762150 2.949471 12 C 2.520153 3.448379 2.762150 2.942933 3.691297 13 H 3.079926 4.008147 2.949478 3.691304 4.569711 14 C 3.263746 4.215135 3.650486 3.062514 3.645893 15 H 4.171960 5.181069 4.385698 3.867946 4.498680 16 H 3.377304 4.190269 4.015870 2.865986 3.139834 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.071737 1.820735 0.000000 9 C 3.263752 4.171965 3.377314 0.000000 10 H 4.215140 5.181073 4.190276 1.084163 0.000000 11 H 3.650494 4.385705 4.015882 1.083711 1.753515 12 C 3.062523 3.867952 2.866003 1.506045 2.146516 13 H 3.645908 4.498693 3.139858 2.207912 2.428708 14 C 2.851996 3.327467 2.813793 2.485448 3.334434 15 H 3.327469 3.627139 3.070703 3.471786 4.225910 16 H 2.813784 3.070691 3.153419 2.733579 3.713974 11 12 13 14 15 11 H 0.000000 12 C 2.142535 0.000000 13 H 3.041676 1.075988 0.000000 14 C 2.694074 1.316667 2.074146 0.000000 15 H 3.754506 2.094517 2.422012 1.074114 0.000000 16 H 2.553704 2.091172 3.040758 1.071737 1.820735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362500 3.4716211 2.2624817 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7630684431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973849 trying DSYEV. SCF Done: E(RHF) = -231.680107388 A.U. after 10 cycles Convg = 0.6671D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.87D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712652 0.001438561 -0.000941579 2 1 -0.000071804 0.000040962 -0.000280465 3 1 -0.000165951 0.000274661 -0.000077629 4 6 0.002886305 -0.000530380 -0.000157197 5 1 0.000256934 -0.000267914 -0.000048522 6 6 0.010396773 -0.000734438 -0.000718565 7 1 0.001356246 -0.000385072 -0.000170903 8 1 0.000849073 0.000160714 -0.000013519 9 6 0.000713215 0.001438359 0.000941640 10 1 0.000071816 0.000040937 0.000280480 11 1 0.000166056 0.000274619 0.000077635 12 6 -0.002886379 -0.000529214 0.000157077 13 1 -0.000256993 -0.000267808 0.000048492 14 6 -0.010397198 -0.000730475 0.000718614 15 1 -0.001356394 -0.000384546 0.000170900 16 1 -0.000849046 0.000161031 0.000013540 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397198 RMS 0.002276228 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02642 # 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 0.750657 -1.207544 -0.229047 2 1 0 1.229061 -2.106952 0.142284 3 1 0 0.783047 -1.235268 -1.311982 4 6 0 1.450626 0.021952 0.288877 5 1 0 1.916622 -0.062142 1.255127 6 6 0 1.417460 1.186937 -0.323492 7 1 0 1.854933 2.068619 0.106441 8 1 0 0.949542 1.310301 -1.280023 9 6 0 -0.751119 -1.207263 0.229031 10 1 0 -1.229863 -2.106484 -0.142312 11 1 0 -0.783519 -1.234991 1.311967 12 6 0 -1.450620 0.022506 -0.288875 13 1 0 -1.916658 -0.061400 -1.255122 14 6 0 -1.417004 1.187473 0.323505 15 1 0 -1.854142 2.069327 -0.106415 16 1 0 -0.949030 1.310649 1.280034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753183 0.000000 4 C 1.506606 2.145416 2.142199 0.000000 5 H 2.207757 2.427428 3.041590 1.076041 0.000000 6 C 2.487386 3.331988 2.691964 1.316544 2.073982 7 H 3.473503 4.222369 3.751871 2.094181 2.421452 8 H 2.735627 3.711968 2.551209 2.091023 3.040696 9 C 1.570085 2.176712 2.174666 2.522346 3.079126 10 H 2.176712 2.475339 2.485750 3.449809 4.004066 11 H 2.174666 2.485750 3.056016 2.760075 2.944412 12 C 2.522345 3.449809 2.760075 2.958213 3.705325 13 H 3.079131 4.004069 2.944419 3.705331 4.582072 14 C 3.277221 4.229390 3.658513 3.095632 3.680016 15 H 4.187828 5.197047 4.396419 3.907619 4.540443 16 H 3.392280 4.209342 4.024964 2.898531 3.177600 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071969 1.821280 0.000000 9 C 3.277226 4.187832 3.392288 0.000000 10 H 4.229394 5.197050 4.209348 1.084293 0.000000 11 H 3.658520 4.396426 4.024975 1.083775 1.753183 12 C 3.095640 3.907625 2.898546 1.506606 2.145417 13 H 3.680030 4.540455 3.177622 2.207758 2.427426 14 C 2.907369 3.395454 2.861281 2.487386 3.331990 15 H 3.395455 3.715178 3.132749 3.473503 4.222370 16 H 2.861272 3.132739 3.187235 2.735627 3.711972 11 12 13 14 15 11 H 0.000000 12 C 2.142199 0.000000 13 H 3.041589 1.076041 0.000000 14 C 2.691968 1.316544 2.073982 0.000000 15 H 3.751874 2.094181 2.421452 1.074052 0.000000 16 H 2.551215 2.091023 3.040696 1.071969 1.821280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538748 3.4041019 2.2385802 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2311677453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.681621384 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.83D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616627 0.001380102 -0.001030110 2 1 -0.000067294 0.000040783 -0.000291275 3 1 -0.000170024 0.000272246 -0.000079935 4 6 0.002618970 -0.000515159 -0.000199821 5 1 0.000199212 -0.000243622 -0.000035060 6 6 0.009099302 -0.000727226 -0.000487517 7 1 0.001148378 -0.000345753 -0.000111690 8 1 0.000785638 0.000136082 -0.000017144 9 6 0.000617170 0.001379923 0.001030159 10 1 0.000067307 0.000040758 0.000291288 11 1 0.000170129 0.000272198 0.000079941 12 6 -0.002619066 -0.000514104 0.000199727 13 1 -0.000199271 -0.000243539 0.000035036 14 6 -0.009099697 -0.000723755 0.000487554 15 1 -0.001148512 -0.000345308 0.000111687 16 1 -0.000785614 0.000136376 0.000017160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099697 RMS 0.002004814 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34070 # 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 0.748680 -1.203137 -0.232518 2 1 0 1.226821 -2.106023 0.130994 3 1 0 0.776382 -1.224761 -1.315784 4 6 0 1.458625 0.019950 0.288330 5 1 0 1.923564 -0.071146 1.254517 6 6 0 1.445264 1.184720 -0.325009 7 1 0 1.897656 2.059047 0.104357 8 1 0 0.978191 1.315094 -1.281279 9 6 0 -0.749139 -1.202856 0.232503 10 1 0 -1.227623 -2.105555 -0.131023 11 1 0 -0.776850 -1.224486 1.315768 12 6 0 -1.458620 0.020508 -0.288328 13 1 0 -1.923601 -0.070401 -1.254512 14 6 0 -1.444808 1.185266 0.325023 15 1 0 -1.896868 2.059771 -0.104332 16 1 0 -0.977679 1.315453 1.281291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083835 1.752907 0.000000 4 C 1.507066 2.144353 2.141948 0.000000 5 H 2.207493 2.426618 3.041923 1.076096 0.000000 6 C 2.489104 3.329360 2.689727 1.316454 2.073854 7 H 3.474978 4.218831 3.749326 2.093922 2.421004 8 H 2.737528 3.709498 2.548094 2.090906 3.040667 9 C 1.568345 2.174956 2.173680 2.524400 3.077112 10 H 2.174956 2.468391 2.489075 3.451023 3.998564 11 H 2.173681 2.489075 3.055748 2.757099 2.937035 12 C 2.524400 3.451023 2.757099 2.973694 3.718593 13 H 3.077116 3.998568 2.937041 3.718599 4.593027 14 C 3.290396 4.243564 3.665264 3.128775 3.713281 15 H 4.202609 5.212164 4.404774 3.946440 4.580718 16 H 3.408112 4.229598 4.034131 2.932554 3.215678 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072197 1.821776 0.000000 9 C 3.290401 4.202613 3.408120 0.000000 10 H 4.243567 5.212167 4.229604 1.084419 0.000000 11 H 3.665270 4.404779 4.034141 1.083835 1.752907 12 C 3.128782 3.946445 2.932568 1.507066 2.144353 13 H 3.713294 4.580729 3.215698 2.207493 2.426616 14 C 2.962272 3.461828 2.909980 2.489105 3.329362 15 H 3.461829 3.800259 3.194639 3.474978 4.218832 16 H 2.909973 3.194629 3.223692 2.737529 3.709501 11 12 13 14 15 11 H 0.000000 12 C 2.141949 0.000000 13 H 3.041922 1.076096 0.000000 14 C 2.689730 1.316454 2.073854 0.000000 15 H 3.749329 2.093922 2.421004 1.073993 0.000000 16 H 2.548099 2.090906 3.040667 1.072197 1.821776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730557 3.3383453 2.2152208 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7163025812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682953567 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.81D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553502 0.001302279 -0.001093064 2 1 -0.000063098 0.000042294 -0.000298279 3 1 -0.000172641 0.000267387 -0.000078347 4 6 0.002315116 -0.000487670 -0.000231037 5 1 0.000144652 -0.000219428 -0.000024390 6 6 0.007954642 -0.000711811 -0.000309155 7 1 0.000972262 -0.000309639 -0.000064136 8 1 0.000724780 0.000114371 -0.000018479 9 6 0.000554015 0.001302111 0.001093104 10 1 0.000063113 0.000042271 0.000298289 11 1 0.000172744 0.000267335 0.000078351 12 6 -0.002315221 -0.000486739 0.000230963 13 1 -0.000144709 -0.000219366 0.000024372 14 6 -0.007955010 -0.000708774 0.000309182 15 1 -0.000972383 -0.000309263 0.000064133 16 1 -0.000724760 0.000114643 0.000018492 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955010 RMS 0.001762848 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65499 # 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 0.746627 -1.198425 -0.236637 2 1 0 1.224568 -2.105070 0.118041 3 1 0 0.768716 -1.213119 -1.320205 4 6 0 1.466569 0.017790 0.287624 5 1 0 1.929165 -0.080387 1.254308 6 6 0 1.472889 1.182314 -0.326148 7 1 0 1.938868 2.049219 0.103599 8 1 0 1.008167 1.319746 -1.282822 9 6 0 -0.747084 -1.198145 0.236622 10 1 0 -1.225370 -2.104603 -0.118069 11 1 0 -0.769180 -1.212846 1.320190 12 6 0 -1.466565 0.018351 -0.287622 13 1 0 -1.929205 -0.079639 -1.254303 14 6 0 -1.472435 1.182871 0.326161 15 1 0 -1.938085 2.049959 -0.103574 16 1 0 -1.007654 1.320116 1.282834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084540 0.000000 3 H 1.083893 1.752692 0.000000 4 C 1.507431 2.143329 2.141787 0.000000 5 H 2.207107 2.426293 3.042670 1.076155 0.000000 6 C 2.490660 3.326538 2.687398 1.316385 2.073750 7 H 3.476262 4.215275 3.746909 2.093713 2.420630 8 H 2.739360 3.706563 2.544433 2.090819 3.040664 9 C 1.566891 2.173473 2.172921 2.526136 3.073658 10 H 2.173473 2.461289 2.493242 3.451909 3.991485 11 H 2.172921 2.493242 3.055620 2.753041 2.927092 12 C 2.526136 3.451909 2.753040 2.989011 3.730721 13 H 3.073662 3.991488 2.927097 3.730726 4.602189 14 C 3.303263 4.257663 3.670702 3.161747 3.745418 15 H 4.216323 5.226447 4.410742 3.984271 4.619289 16 H 3.424813 4.251053 4.043338 2.967874 3.253786 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072418 1.822224 0.000000 9 C 3.303268 4.216327 3.424820 0.000000 10 H 4.257666 5.226450 4.251059 1.084540 0.000000 11 H 3.670707 4.410747 4.043347 1.083893 1.752692 12 C 3.161754 3.984276 2.967886 1.507431 2.143329 13 H 3.745430 4.619299 3.253805 2.207107 2.426291 14 C 3.016694 3.526625 2.959890 2.490660 3.326540 15 H 3.526626 3.882484 3.256415 3.476262 4.215276 16 H 2.959883 3.256406 3.262840 2.739360 3.706565 11 12 13 14 15 11 H 0.000000 12 C 2.141788 0.000000 13 H 3.042669 1.076155 0.000000 14 C 2.687401 1.316385 2.073750 0.000000 15 H 3.746911 2.093713 2.420629 1.073938 0.000000 16 H 2.544438 2.090819 3.040664 1.072418 1.822223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936531 3.2746701 2.1925365 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2218352343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684125386 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.75D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508523 0.001212138 -0.001127171 2 1 -0.000059666 0.000045328 -0.000300261 3 1 -0.000172535 0.000259560 -0.000072688 4 6 0.002004617 -0.000449570 -0.000253403 5 1 0.000095405 -0.000195272 -0.000016840 6 6 0.006946451 -0.000691800 -0.000175407 7 1 0.000823183 -0.000277055 -0.000027230 8 1 0.000667026 0.000094754 -0.000017716 9 6 0.000509001 0.001211977 0.001127205 10 1 0.000059682 0.000045306 0.000300269 11 1 0.000172636 0.000259505 0.000072692 12 6 -0.002004724 -0.000448764 0.000253346 13 1 -0.000095458 -0.000195230 0.000016826 14 6 -0.006946794 -0.000689147 0.000175426 15 1 -0.000823292 -0.000276737 0.000027227 16 1 -0.000667010 0.000095006 0.000017726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946794 RMS 0.001547865 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96927 # 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 0.744458 -1.193446 -0.241384 2 1 0 1.222313 -2.104060 0.103460 3 1 0 0.760057 -1.200380 -1.325198 4 6 0 1.474315 0.015501 0.286762 5 1 0 1.933264 -0.089774 1.254505 6 6 0 1.500322 1.179719 -0.326951 7 1 0 1.978646 2.039154 0.104105 8 1 0 1.039422 1.324224 -1.284670 9 6 0 -0.744914 -1.193167 0.241369 10 1 0 -1.223114 -2.103594 -0.103488 11 1 0 -0.760515 -1.200110 1.325183 12 6 0 -1.474311 0.016065 -0.286760 13 1 0 -1.933307 -0.089024 -1.254502 14 6 0 -1.499869 1.180287 0.326965 15 1 0 -1.977867 2.039909 -0.104080 16 1 0 -1.038909 1.324606 1.284682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083948 1.752536 0.000000 4 C 1.507708 2.142346 2.141715 0.000000 5 H 2.206589 2.426460 3.043802 1.076218 0.000000 6 C 2.492100 3.323514 2.685025 1.316329 2.073657 7 H 3.477397 4.211682 3.744656 2.093534 2.420292 8 H 2.741188 3.703173 2.540337 2.090762 3.040683 9 C 1.565656 2.172263 2.172354 2.527432 3.068641 10 H 2.172263 2.454168 2.498267 3.452388 3.982756 11 H 2.172354 2.498267 3.055594 2.747816 2.914496 12 C 2.527432 3.452388 2.747816 3.003884 3.741426 13 H 3.068645 3.982758 2.914501 3.741430 4.609282 14 C 3.315815 4.271669 3.674844 3.194387 3.776213 15 H 4.229006 5.239914 4.414388 4.021012 4.655990 16 H 3.442363 4.273659 4.052567 3.004312 3.291685 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072630 1.822625 0.000000 9 C 3.315819 4.229009 3.442370 0.000000 10 H 4.271673 5.239917 4.273664 1.084657 0.000000 11 H 3.674849 4.414393 4.052575 1.083948 1.752536 12 C 3.194393 4.021017 3.004324 1.507708 2.142346 13 H 3.776224 4.655999 3.291702 2.206590 2.426458 14 C 3.070627 3.589901 3.010994 2.492100 3.323516 15 H 3.589902 3.961986 3.318136 3.477397 4.211683 16 H 3.010988 3.318128 3.304698 2.741188 3.703175 11 12 13 14 15 11 H 0.000000 12 C 2.141716 0.000000 13 H 3.043801 1.076218 0.000000 14 C 2.685027 1.316329 2.073657 0.000000 15 H 3.744658 2.093534 2.420292 1.073887 0.000000 16 H 2.540341 2.090762 3.040683 1.072630 1.822625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155610 3.2132601 2.1706126 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7499087542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685155832 A.U. after 10 cycles Convg = 0.4775D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-15 1.68D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472107 0.001115349 -0.001129622 2 1 -0.000057271 0.000049554 -0.000296266 3 1 -0.000168863 0.000248423 -0.000063179 4 6 0.001708609 -0.000402581 -0.000267814 5 1 0.000053199 -0.000171233 -0.000012583 6 6 0.006059254 -0.000669678 -0.000079804 7 1 0.000697122 -0.000248091 -0.000000206 8 1 0.000612113 0.000076610 -0.000014950 9 6 0.000472546 0.001115193 0.001129651 10 1 0.000057289 0.000049532 0.000296273 11 1 0.000168959 0.000248367 0.000063182 12 6 -0.001708709 -0.000401894 0.000267770 13 1 -0.000053248 -0.000171208 0.000012572 14 6 -0.006059574 -0.000667363 0.000079817 15 1 -0.000697220 -0.000247821 0.000000203 16 1 -0.000612100 0.000076841 0.000014958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059574 RMS 0.001357298 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28355 # 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 0.742156 -1.188230 -0.246700 2 1 0 1.220047 -2.102954 0.087399 3 1 0 0.750484 -1.186637 -1.330667 4 6 0 1.481765 0.013121 0.285748 5 1 0 1.935804 -0.099196 1.255088 6 6 0 1.527554 1.176928 -0.327479 7 1 0 2.017093 2.028864 0.105753 8 1 0 1.071881 1.328473 -1.286833 9 6 0 -0.742609 -1.187952 0.246685 10 1 0 -1.220848 -2.102489 -0.087426 11 1 0 -0.750937 -1.186370 1.330652 12 6 0 -1.481762 0.013688 -0.285746 13 1 0 -1.935849 -0.098445 -1.255085 14 6 0 -1.527103 1.177506 0.327492 15 1 0 -2.016318 2.029633 -0.105728 16 1 0 -1.071366 1.328867 1.286845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.083999 1.752437 0.000000 4 C 1.507902 2.141404 2.141725 0.000000 5 H 2.205937 2.427107 3.045265 1.076284 0.000000 6 C 2.493461 3.320287 2.682660 1.316279 2.073566 7 H 3.478417 4.208032 3.742599 2.093369 2.419962 8 H 2.743063 3.699345 2.535941 2.090733 3.040717 9 C 1.564595 2.171318 2.171950 2.528229 3.062052 10 H 2.171318 2.447147 2.504112 3.452417 3.972402 11 H 2.171950 2.504112 3.055631 2.741452 2.899350 12 C 2.528229 3.452417 2.741452 3.018129 3.750556 13 H 3.062055 3.972404 2.899355 3.750560 4.614181 14 C 3.328053 4.285544 3.677780 3.226580 3.805538 15 H 4.240719 5.252583 4.415888 4.056619 4.690736 16 H 3.460694 4.297283 4.061806 3.041688 3.329181 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072830 1.822983 0.000000 9 C 3.328057 4.240722 3.460701 0.000000 10 H 4.285547 5.252586 4.297288 1.084768 0.000000 11 H 3.677784 4.415892 4.061814 1.083999 1.752437 12 C 3.226586 4.056624 3.041698 1.507902 2.141404 13 H 3.805548 4.690744 3.329196 2.205938 2.427106 14 C 3.124086 3.651753 3.063259 2.493461 3.320288 15 H 3.651755 4.038952 3.379883 3.478417 4.208033 16 H 3.063253 3.379876 3.349228 2.743063 3.699348 11 12 13 14 15 11 H 0.000000 12 C 2.141726 0.000000 13 H 3.045264 1.076284 0.000000 14 C 2.682662 1.316279 2.073566 0.000000 15 H 3.742600 2.093369 2.419962 1.073840 0.000000 16 H 2.535945 2.090733 3.040717 1.072830 1.822983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387173 3.1541619 2.1494811 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3013537705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686061347 A.U. after 9 cycles Convg = 0.8034D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437807 0.001016068 -0.001099197 2 1 -0.000055859 0.000054423 -0.000285717 3 1 -0.000161179 0.000233838 -0.000050550 4 6 0.001440664 -0.000348393 -0.000274462 5 1 0.000019143 -0.000147452 -0.000011434 6 6 0.005278380 -0.000646834 -0.000016878 7 1 0.000590581 -0.000222614 0.000017730 8 1 0.000559443 0.000059554 -0.000010465 9 6 0.000438206 0.001015918 0.001099221 10 1 0.000055879 0.000054402 0.000285722 11 1 0.000161269 0.000233783 0.000050552 12 6 -0.001440753 -0.000347814 0.000274427 13 1 -0.000019185 -0.000147441 0.000011426 14 6 -0.005278679 -0.000644817 0.000016886 15 1 -0.000590668 -0.000222385 -0.000017733 16 1 -0.000559435 0.000059765 0.000010470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278679 RMS 0.001188367 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59785 # 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 0.739722 -1.182807 -0.252483 2 1 0 1.217746 -2.101703 0.070113 3 1 0 0.740154 -1.172043 -1.336476 4 6 0 1.488877 0.010696 0.284594 5 1 0 1.936836 -0.108526 1.256012 6 6 0 1.554596 1.173927 -0.327806 7 1 0 2.054357 2.018350 0.108350 8 1 0 1.105439 1.332414 -1.289317 9 6 0 -0.740173 -1.182529 0.252468 10 1 0 -1.218547 -2.101239 -0.070140 11 1 0 -0.740601 -1.171780 1.336461 12 6 0 -1.488875 0.011266 -0.284593 13 1 0 -1.936884 -0.107775 -1.256010 14 6 0 -1.554146 1.174515 0.327819 15 1 0 -2.053586 2.019134 -0.108325 16 1 0 -1.104924 1.332820 1.289330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084046 1.752385 0.000000 4 C 1.508023 2.140501 2.141804 0.000000 5 H 2.205157 2.428210 3.046984 1.076352 0.000000 6 C 2.494772 3.316860 2.680355 1.316229 2.073469 7 H 3.479349 4.204309 3.740756 2.093204 2.419616 8 H 2.745015 3.695107 2.531395 2.090731 3.040761 9 C 1.563671 2.170618 2.171687 2.528534 3.054007 10 H 2.170618 2.440326 2.510681 3.451992 3.960559 11 H 2.171687 2.510681 3.055688 2.734090 2.881953 12 C 2.528534 3.451992 2.734089 3.031662 3.758099 13 H 3.054010 3.960561 2.881957 3.758102 4.616921 14 C 3.339992 4.299233 3.679677 3.258271 3.833366 15 H 4.251561 5.264480 4.415535 4.091118 4.723539 16 H 3.479696 4.321717 4.071057 3.079823 3.366139 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073016 1.823300 0.000000 9 C 3.339995 4.251564 3.479702 0.000000 10 H 4.299235 5.264482 4.321721 1.084871 0.000000 11 H 3.679681 4.415538 4.071064 1.084046 1.752385 12 C 3.258276 4.091122 3.079832 1.508023 2.140501 13 H 3.833374 4.723546 3.366153 2.205158 2.428209 14 C 3.177125 3.712347 3.116641 2.494772 3.316861 15 H 3.712348 4.113653 3.441768 3.479349 4.204310 16 H 3.116636 3.441761 3.396340 2.745015 3.695109 11 12 13 14 15 11 H 0.000000 12 C 2.141804 0.000000 13 H 3.046983 1.076352 0.000000 14 C 2.680357 1.316229 2.073469 0.000000 15 H 3.740757 2.093204 2.419616 1.073798 0.000000 16 H 2.531398 2.090731 3.040761 1.073016 1.823300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631082 3.0972851 2.1291147 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8755642506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686855803 A.U. after 9 cycles Convg = 0.6167D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401408 0.000917154 -0.001037003 2 1 -0.000055072 0.000059178 -0.000268523 3 1 -0.000149470 0.000215911 -0.000036007 4 6 0.001207746 -0.000288617 -0.000273430 5 1 -0.000006460 -0.000124081 -0.000012770 6 6 0.004589916 -0.000623883 0.000018301 7 1 0.000500384 -0.000200243 0.000027612 8 1 0.000508489 0.000043375 -0.000004857 9 6 0.000401768 0.000917012 0.001037023 10 1 0.000055094 0.000059157 0.000268527 11 1 0.000149554 0.000215859 0.000036009 12 6 -0.001207820 -0.000288131 0.000273403 13 1 0.000006424 -0.000124079 0.000012764 14 6 -0.004590197 -0.000622130 -0.000018296 15 1 -0.000500462 -0.000200049 -0.000027615 16 1 -0.000508484 0.000043567 0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590197 RMS 0.001038181 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91215 # 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 0.737180 -1.177198 -0.258592 2 1 0 1.215376 -2.100259 0.051959 3 1 0 0.729295 -1.156798 -1.342459 4 6 0 1.495653 0.008281 0.283322 5 1 0 1.936502 -0.117618 1.257225 6 6 0 1.581481 1.170695 -0.328027 7 1 0 2.090623 2.007612 0.111640 8 1 0 1.139984 1.335940 -1.292135 9 6 0 -0.737630 -1.176922 0.258577 10 1 0 -1.216176 -2.099796 -0.051986 11 1 0 -0.729736 -1.156539 1.342444 12 6 0 -1.495651 0.008853 -0.283321 13 1 0 -1.936553 -0.116866 -1.257224 14 6 0 -1.581033 1.171293 0.328041 15 1 0 -2.089856 2.008410 -0.111616 16 1 0 -1.139468 1.336360 1.292148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508082 2.139632 2.141933 0.000000 5 H 2.204265 2.429724 3.048869 1.076423 0.000000 6 C 2.496050 3.313240 2.678155 1.316177 2.073358 7 H 3.480215 4.200503 3.739132 2.093033 2.419239 8 H 2.747058 3.690493 2.526844 2.090752 3.040808 9 C 1.562859 2.170133 2.171540 2.528412 3.044734 10 H 2.170133 2.433773 2.517821 3.451150 3.947461 11 H 2.171540 2.517821 3.055728 2.725968 2.862769 12 C 2.528412 3.451150 2.725967 3.044501 3.764168 13 H 3.044737 3.947463 2.862773 3.764171 4.617685 14 C 3.351666 4.312677 3.680787 3.289467 3.859758 15 H 4.261671 5.275649 4.413743 4.124605 4.754501 16 H 3.499225 4.346690 4.080351 3.118555 3.402479 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073187 1.823580 0.000000 9 C 3.351669 4.261673 3.499230 0.000000 10 H 4.312679 5.275651 4.346694 1.084967 0.000000 11 H 3.680790 4.413746 4.080357 1.084088 1.752368 12 C 3.289471 4.124608 3.118563 1.508082 2.139632 13 H 3.859766 4.754508 3.402491 2.204266 2.429723 14 C 3.229848 3.771911 3.171121 2.496050 3.313241 15 H 3.771912 4.186436 3.503955 3.480215 4.200504 16 H 3.171116 3.503950 3.445928 2.747058 3.690495 11 12 13 14 15 11 H 0.000000 12 C 2.141933 0.000000 13 H 3.048869 1.076423 0.000000 14 C 2.678157 1.316177 2.073358 0.000000 15 H 3.739133 2.093033 2.419239 1.073761 0.000000 16 H 2.526847 2.090752 3.040808 1.073187 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887666 3.0424179 2.1094309 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4705313326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687550669 A.U. after 9 cycles Convg = 0.5266D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360762 0.000820419 -0.000946622 2 1 -0.000054317 0.000063004 -0.000245182 3 1 -0.000134156 0.000195071 -0.000021062 4 6 0.001011080 -0.000224848 -0.000264955 5 1 -0.000024022 -0.000101263 -0.000015678 6 6 0.003980791 -0.000600991 0.000030444 7 1 0.000423780 -0.000180413 0.000030722 8 1 0.000458842 0.000027990 0.000001093 9 6 0.000361083 0.000820289 0.000946640 10 1 0.000054341 0.000062983 0.000245186 11 1 0.000134231 0.000195024 0.000021064 12 6 -0.001011136 -0.000224440 0.000264934 13 1 0.000023993 -0.000101269 0.000015674 14 6 -0.003981055 -0.000599471 -0.000030441 15 1 -0.000423851 -0.000180249 -0.000030725 16 1 -0.000458841 0.000028163 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981055 RMS 0.000903934 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22645 # 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 0.734574 -1.171426 -0.264856 2 1 0 1.212904 -2.098575 0.033373 3 1 0 0.718189 -1.141142 -1.348432 4 6 0 1.502132 0.005937 0.281964 5 1 0 1.935001 -0.126303 1.258681 6 6 0 1.608267 1.167203 -0.328259 7 1 0 2.126107 1.996644 0.115317 8 1 0 1.175410 1.338919 -1.295323 9 6 0 -0.735021 -1.171150 0.264842 10 1 0 -1.213704 -2.098113 -0.033399 11 1 0 -0.718624 -1.140887 1.348418 12 6 0 -1.502131 0.006512 -0.281963 13 1 0 -1.935055 -0.125552 -1.258679 14 6 0 -1.607820 1.167812 0.328273 15 1 0 -2.125344 1.997456 -0.115292 16 1 0 -1.174893 1.339352 1.295337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085055 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138790 2.142090 0.000000 5 H 2.203287 2.431596 3.050831 1.076494 0.000000 6 C 2.497308 3.309440 2.676088 1.316122 2.073232 7 H 3.481030 4.196603 3.737713 2.092853 2.418824 8 H 2.749187 3.685539 2.522414 2.090794 3.040853 9 C 1.562143 2.169817 2.171491 2.527980 3.034541 10 H 2.169817 2.427527 2.525334 3.449963 3.933427 11 H 2.171490 2.525334 3.055721 2.717404 2.842387 12 C 2.527980 3.449963 2.717404 3.056732 3.768966 13 H 3.034544 3.933429 2.842390 3.768969 4.616756 14 C 3.363131 4.325822 3.681430 3.320225 3.884839 15 H 4.271220 5.286159 4.411022 4.157228 4.783781 16 H 3.519130 4.371895 4.089758 3.157749 3.438158 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073342 1.823823 0.000000 9 C 3.363133 4.271222 3.519134 0.000000 10 H 4.325824 5.286160 4.371899 1.085055 0.000000 11 H 3.681433 4.411025 4.089763 1.084123 1.752371 12 C 3.320229 4.157231 3.157757 1.508092 2.138790 13 H 3.884846 4.783787 3.438169 2.203287 2.431595 14 C 3.282415 3.830734 3.226718 2.497308 3.309441 15 H 3.830735 4.257701 3.566668 3.481030 4.196604 16 H 3.226714 3.566663 3.497919 2.749187 3.685541 11 12 13 14 15 11 H 0.000000 12 C 2.142090 0.000000 13 H 3.050830 1.076494 0.000000 14 C 2.676090 1.316122 2.073232 0.000000 15 H 3.737714 2.092853 2.418824 1.073727 0.000000 16 H 2.522416 2.090794 3.040853 1.073342 1.823823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157658 2.9892624 2.0903051 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0831251558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688155401 A.U. after 9 cycles Convg = 0.5084D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315381 0.000726968 -0.000834072 2 1 -0.000052946 0.000065134 -0.000216787 3 1 -0.000116070 0.000172032 -0.000007261 4 6 0.000847588 -0.000158575 -0.000249655 5 1 -0.000034714 -0.000079116 -0.000019138 6 6 0.003439119 -0.000578217 0.000024223 7 1 0.000358272 -0.000162455 0.000028589 8 1 0.000410487 0.000013348 0.000006571 9 6 0.000315665 0.000726853 0.000834087 10 1 0.000052971 0.000065114 0.000216790 11 1 0.000116137 0.000171992 0.000007262 12 6 -0.000847624 -0.000158233 0.000249638 13 1 0.000034692 -0.000079127 0.000019136 14 6 -0.003439368 -0.000576905 -0.000024222 15 1 -0.000358336 -0.000162316 -0.000028591 16 1 -0.000410491 0.000013502 -0.000006570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439368 RMS 0.000783192 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.54077 # 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 0.731961 -1.165509 -0.271089 2 1 0 1.210310 -2.096608 0.014843 3 1 0 0.707158 -1.125340 -1.354212 4 6 0 1.508368 0.003738 0.280564 5 1 0 1.932527 -0.134379 1.260361 6 6 0 1.635027 1.163415 -0.328641 7 1 0 2.161024 1.985450 0.119031 8 1 0 1.211649 1.341175 -1.298959 9 6 0 -0.732405 -1.165234 0.271075 10 1 0 -1.211109 -2.096147 -0.014870 11 1 0 -0.707588 -1.125089 1.354198 12 6 0 -1.508368 0.004316 -0.280564 13 1 0 -1.932583 -0.133629 -1.260360 14 6 0 -1.634581 1.164034 0.328655 15 1 0 -2.160266 1.986275 -0.119007 16 1 0 -1.211133 1.341622 1.298973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137966 2.142253 0.000000 5 H 2.202255 2.433773 3.052789 1.076563 0.000000 6 C 2.498545 3.305468 2.674161 1.316064 2.073090 7 H 3.481804 4.192602 3.736467 2.092662 2.418372 8 H 2.751378 3.680276 2.518186 2.090854 3.040895 9 C 1.561509 2.169621 2.171518 2.527380 3.023774 10 H 2.169621 2.421601 2.532992 3.448529 3.918825 11 H 2.171518 2.532992 3.055649 2.708763 2.821438 12 C 2.527380 3.448529 2.708763 3.068478 3.772723 13 H 3.023777 3.918827 2.821441 3.772725 4.614445 14 C 3.374461 4.338625 3.681986 3.350631 3.908735 15 H 4.280403 5.296096 4.407947 4.189150 4.811526 16 H 3.539267 4.397021 4.099406 3.197307 3.473134 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073482 1.824034 0.000000 9 C 3.374463 4.280405 3.539271 0.000000 10 H 4.338627 5.296097 4.397024 1.085136 0.000000 11 H 3.681989 4.407950 4.099410 1.084151 1.752380 12 C 3.350635 4.189153 3.197313 1.508068 2.137966 13 H 3.908742 4.811531 3.473144 2.202255 2.433773 14 C 3.335023 3.889124 3.283525 2.498545 3.305468 15 H 3.889125 4.327841 3.630186 3.481804 4.192603 16 H 3.283521 3.630181 3.552340 2.751378 3.680277 11 12 13 14 15 11 H 0.000000 12 C 2.142253 0.000000 13 H 3.052789 1.076563 0.000000 14 C 2.674162 1.316064 2.073090 0.000000 15 H 3.736468 2.092662 2.418372 1.073697 0.000000 16 H 2.518188 2.090854 3.040895 1.073482 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442036 2.9374869 2.0715946 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7096188180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688677998 A.U. after 9 cycles Convg = 0.5287D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266274 0.000637416 -0.000707132 2 1 -0.000050391 0.000065009 -0.000184924 3 1 -0.000096357 0.000147729 0.000004076 4 6 0.000711305 -0.000091130 -0.000228586 5 1 -0.000040248 -0.000057715 -0.000022328 6 6 0.002954639 -0.000555752 0.000004328 7 1 0.000301742 -0.000145691 0.000022872 8 1 0.000363792 -0.000000618 0.000011013 9 6 0.000266523 0.000637319 0.000707146 10 1 0.000050416 0.000064990 0.000184927 11 1 0.000096414 0.000147695 -0.000004075 12 6 -0.000711320 -0.000090842 0.000228573 13 1 0.000040233 -0.000057727 0.000022327 14 6 -0.002954874 -0.000554627 -0.000004329 15 1 -0.000301799 -0.000145575 -0.000022875 16 1 -0.000363800 -0.000000481 -0.000011013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954874 RMS 0.000674086 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85508 # 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 0.729411 -1.159471 -0.277093 2 1 0 1.207596 -2.094325 -0.003110 3 1 0 0.696547 -1.109675 -1.359624 4 6 0 1.514402 0.001770 0.279181 5 1 0 1.929205 -0.141593 1.262298 6 6 0 1.661839 1.159284 -0.329337 7 1 0 2.195551 1.974047 0.122413 8 1 0 1.248691 1.342481 -1.303185 9 6 0 -0.729853 -1.159197 0.277079 10 1 0 -1.208394 -2.093866 0.003083 11 1 0 -0.696971 -1.109427 1.359610 12 6 0 -1.514403 0.002350 -0.279180 13 1 0 -1.929263 -0.140843 -1.262298 14 6 0 -1.661395 1.159914 0.329350 15 1 0 -2.194797 1.974886 -0.122389 16 1 0 -1.248175 1.342942 1.303200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084173 1.752381 0.000000 4 C 1.508023 2.137156 2.142400 0.000000 5 H 2.201206 2.436215 3.054686 1.076631 0.000000 6 C 2.499755 3.301323 2.672350 1.316005 2.072937 7 H 3.482543 4.188492 3.735343 2.092467 2.417894 8 H 2.753593 3.674714 2.514183 2.090930 3.040933 9 C 1.560948 2.169489 2.171605 2.526763 3.012767 10 H 2.169489 2.415998 2.540552 3.446961 3.904039 11 H 2.171605 2.540552 3.055508 2.700418 2.800531 12 C 2.526763 3.446961 2.700418 3.079842 3.775620 13 H 3.012769 3.904040 2.800533 3.775623 4.611004 14 C 3.385746 4.351059 3.682874 3.380755 3.931504 15 H 4.289419 5.305562 4.405126 4.220498 4.837792 16 H 3.559528 4.421771 4.109489 3.237157 3.507315 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073607 1.824212 0.000000 9 C 3.385748 4.289421 3.559531 0.000000 10 H 4.351060 5.305563 4.421774 1.085210 0.000000 11 H 3.682876 4.405128 4.109493 1.084173 1.752381 12 C 3.380758 4.220501 3.237163 1.508023 2.137156 13 H 3.931509 4.837797 3.507323 2.201206 2.436214 14 C 3.387884 3.947363 3.341722 2.499755 3.301324 15 H 3.947363 4.397168 3.694838 3.482543 4.188493 16 H 3.341719 3.694834 3.609374 2.753593 3.674715 11 12 13 14 15 11 H 0.000000 12 C 2.142400 0.000000 13 H 3.054685 1.076631 0.000000 14 C 2.672351 1.316005 2.072937 0.000000 15 H 3.735344 2.092467 2.417894 1.073669 0.000000 16 H 2.514184 2.090930 3.040933 1.073607 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741801 2.8867874 2.0531687 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3463719877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689125615 A.U. after 9 cycles Convg = 0.6702D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215508 0.000552101 -0.000574452 2 1 -0.000046279 0.000062353 -0.000151470 3 1 -0.000076315 0.000123179 0.000012040 4 6 0.000595191 -0.000023595 -0.000203301 5 1 -0.000042610 -0.000037059 -0.000024895 6 6 0.002519148 -0.000534105 -0.000024514 7 1 0.000252523 -0.000129505 0.000015248 8 1 0.000319458 -0.000014008 0.000014307 9 6 0.000215723 0.000552022 0.000574464 10 1 0.000046303 0.000062335 0.000151472 11 1 0.000076362 0.000123152 -0.000012039 12 6 -0.000595184 -0.000023354 0.000203292 13 1 0.000042602 -0.000037073 0.000024894 14 6 -0.002519370 -0.000533147 0.000024511 15 1 -0.000252574 -0.000129407 -0.000015250 16 1 -0.000319469 -0.000013888 -0.000014308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519370 RMS 0.000575419 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.16939 # 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 0.727002 -1.153344 -0.282671 2 1 0 1.204801 -2.091703 -0.019948 3 1 0 0.686709 -1.094449 -1.364512 4 6 0 1.520238 0.000139 0.277885 5 1 0 1.925029 -0.147613 1.264590 6 6 0 1.688769 1.154756 -0.330536 7 1 0 2.229787 1.962482 0.125078 8 1 0 1.286601 1.342536 -1.308225 9 6 0 -0.727442 -1.153071 0.282657 10 1 0 -1.205598 -2.091245 0.019922 11 1 0 -0.687127 -1.094205 1.364498 12 6 0 -1.520239 0.000721 -0.277884 13 1 0 -1.925089 -0.146866 -1.264590 14 6 0 -1.688327 1.155395 0.330550 15 1 0 -2.229037 1.963334 -0.125054 16 1 0 -1.286085 1.343012 1.308240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084191 1.752366 0.000000 4 C 1.507968 2.136354 2.142512 0.000000 5 H 2.200177 2.438904 3.056487 1.076696 0.000000 6 C 2.500922 3.296996 2.670608 1.315948 2.072779 7 H 3.483245 4.184262 3.734273 2.092272 2.417410 8 H 2.755782 3.668835 2.510366 2.091020 3.040973 9 C 1.560450 2.169370 2.171734 2.526259 3.001790 10 H 2.169370 2.410729 2.547761 3.445376 3.889438 11 H 2.171733 2.547761 3.055310 2.692727 2.780175 12 C 2.526259 3.445376 2.692727 3.090855 3.777711 13 H 3.001791 3.889439 2.780178 3.777713 4.606535 14 C 3.397078 4.363106 3.684540 3.410614 3.953050 15 H 4.298453 5.314661 4.403166 4.251301 4.862456 16 H 3.579848 4.445882 4.120283 3.277254 3.540497 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073721 1.824360 0.000000 9 C 3.397079 4.298454 3.579851 0.000000 10 H 4.363107 5.314662 4.445884 1.085280 0.000000 11 H 3.684542 4.403167 4.120287 1.084191 1.752366 12 C 3.410616 4.251304 3.277259 1.507969 2.136354 13 H 3.953055 4.862460 3.540505 2.200178 2.438903 14 C 3.441194 4.005649 3.401589 2.500922 3.296997 15 H 4.005650 4.465835 3.760984 3.483245 4.184262 16 H 3.401586 3.760980 3.669415 2.755781 3.668836 11 12 13 14 15 11 H 0.000000 12 C 2.142512 0.000000 13 H 3.056486 1.076696 0.000000 14 C 2.670609 1.315948 2.072779 0.000000 15 H 3.734273 2.092272 2.417410 1.073642 0.000000 16 H 2.510367 2.091020 3.040973 1.073721 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057678 2.8369492 2.0349394 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9905484314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689505103 A.U. after 9 cycles Convg = 0.7980D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165782 0.000471311 -0.000444372 2 1 -0.000040494 0.000057158 -0.000118304 3 1 -0.000057216 0.000099340 0.000016213 4 6 0.000492910 0.000043367 -0.000175906 5 1 -0.000043707 -0.000017087 -0.000027134 6 6 0.002126757 -0.000514174 -0.000057667 7 1 0.000209452 -0.000113442 0.000007248 8 1 0.000278409 -0.000027016 0.000017047 9 6 0.000165966 0.000471251 0.000444381 10 1 0.000040515 0.000057143 0.000118306 11 1 0.000057254 0.000099320 -0.000016213 12 6 -0.000492881 0.000043568 0.000175900 13 1 0.000043705 -0.000017101 0.000027134 14 6 -0.002126967 -0.000513367 0.000057664 15 1 -0.000209496 -0.000113362 -0.000007249 16 1 -0.000278425 -0.000026911 -0.000017049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126967 RMS 0.000486667 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48367 # 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 0.724818 -1.147182 -0.287626 2 1 0 1.202006 -2.088728 -0.035116 3 1 0 0.678000 -1.079995 -1.368736 4 6 0 1.525812 -0.001025 0.276759 5 1 0 1.919804 -0.152012 1.267408 6 6 0 1.715850 1.149766 -0.332457 7 1 0 2.263713 1.950842 0.126640 8 1 0 1.325525 1.340959 -1.314391 9 6 0 -0.725255 -1.146909 0.287612 10 1 0 -1.202802 -2.088271 0.035090 11 1 0 -0.678412 -1.079754 1.368722 12 6 0 -1.525813 -0.000440 -0.276759 13 1 0 -1.919865 -0.151266 -1.267409 14 6 0 -1.715410 1.150416 0.332471 15 1 0 -2.262968 1.951707 -0.126617 16 1 0 -1.325010 1.341449 1.314406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084206 1.752332 0.000000 4 C 1.507912 2.135561 2.142572 0.000000 5 H 2.199202 2.441859 3.058183 1.076760 0.000000 6 C 2.502023 3.292459 2.668864 1.315894 2.072629 7 H 3.483901 4.179894 3.733177 2.092085 2.416944 8 H 2.757886 3.662588 2.506643 2.091123 3.041022 9 C 1.560004 2.169219 2.171887 2.525960 2.991013 10 H 2.169219 2.405832 2.554362 3.443884 3.875355 11 H 2.171887 2.554362 3.055083 2.686009 2.760743 12 C 2.525960 3.443884 2.686009 3.101419 3.778850 13 H 2.991015 3.875356 2.760745 3.778851 4.600908 14 C 3.408546 4.374756 3.687445 3.440122 3.973060 15 H 4.307656 5.323489 4.402655 4.281440 4.885133 16 H 3.600220 4.469131 4.132153 3.317549 3.572317 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073826 1.824480 0.000000 9 C 3.408547 4.307657 3.600222 0.000000 10 H 4.374757 5.323490 4.469133 1.085348 0.000000 11 H 3.687447 4.402657 4.132156 1.084206 1.752332 12 C 3.440124 4.281442 3.317553 1.507912 2.135561 13 H 3.973064 4.885136 3.572324 2.199202 2.441858 14 C 3.495093 4.064046 3.463488 2.502023 3.292460 15 H 4.064046 4.533760 3.828982 3.483901 4.179895 16 H 3.463485 3.828979 3.733083 2.757886 3.662589 11 12 13 14 15 11 H 0.000000 12 C 2.142572 0.000000 13 H 3.058183 1.076760 0.000000 14 C 2.668865 1.315894 2.072629 0.000000 15 H 3.733177 2.092085 2.416944 1.073615 0.000000 16 H 2.506644 2.091123 3.041022 1.073826 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389736 2.7879005 2.0168879 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6407608339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689823436 A.U. after 9 cycles Convg = 0.9696D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119779 0.000395454 -0.000323934 2 1 -0.000033203 0.000049675 -0.000087076 3 1 -0.000040120 0.000077009 0.000016693 4 6 0.000400424 0.000109498 -0.000148814 5 1 -0.000045081 0.000002382 -0.000030202 6 6 0.001773894 -0.000497350 -0.000090784 7 1 0.000171930 -0.000097184 0.000000133 8 1 0.000241638 -0.000039937 0.000020656 9 6 0.000119933 0.000395411 0.000323942 10 1 0.000033222 0.000049662 0.000087078 11 1 0.000040150 0.000076995 -0.000016692 12 6 -0.000400372 0.000109663 0.000148811 13 1 0.000045087 0.000002367 0.000030203 14 6 -0.001774095 -0.000496679 0.000090780 15 1 -0.000171968 -0.000097118 -0.000000134 16 1 -0.000241658 -0.000039847 -0.000020659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774095 RMS 0.000407932 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.79792 # 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 0.722942 -1.141065 -0.291763 2 1 0 1.199338 -2.085400 -0.048030 3 1 0 0.670776 -1.066700 -1.372172 4 6 0 1.530977 -0.001557 0.275896 5 1 0 1.913132 -0.154240 1.270982 6 6 0 1.743056 1.144247 -0.335336 7 1 0 2.297158 1.939270 0.126722 8 1 0 1.365667 1.337274 -1.322068 9 6 0 -0.723377 -1.140794 0.291749 10 1 0 -1.200133 -2.084944 0.048005 11 1 0 -0.671183 -1.066462 1.372159 12 6 0 -1.530978 -0.000971 -0.275895 13 1 0 -1.913193 -0.153496 -1.270983 14 6 0 -1.742618 1.144908 0.335350 15 1 0 -2.296418 1.940147 -0.126699 16 1 0 -1.365155 1.337779 1.322084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134786 2.142569 0.000000 5 H 2.198306 2.445133 3.059787 1.076824 0.000000 6 C 2.503035 3.287673 2.667040 1.315846 2.072500 7 H 3.484502 4.175370 3.731978 2.091912 2.416524 8 H 2.759854 3.655891 2.502893 2.091240 3.041092 9 C 1.559591 2.169001 2.172046 2.525910 2.980497 10 H 2.169001 2.401393 2.560083 3.442586 3.862086 11 H 2.172046 2.560083 3.054867 2.680545 2.742457 12 C 2.525910 3.442586 2.680545 3.111277 3.778652 13 H 2.980498 3.862087 2.742458 3.778654 4.593729 14 C 3.420224 4.385998 3.692061 3.469055 3.990952 15 H 4.317134 5.332122 4.404154 4.310597 4.905128 16 H 3.620679 4.491324 4.145546 3.357962 3.602207 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824574 0.000000 9 C 3.420225 4.317135 3.620681 0.000000 10 H 4.385999 5.332123 4.491326 1.085416 0.000000 11 H 3.692063 4.404156 4.145548 1.084222 1.752278 12 C 3.469057 4.310599 3.357965 1.507858 2.134786 13 H 3.990956 4.905131 3.602212 2.198306 2.445132 14 C 3.549612 4.122418 3.527815 2.503035 3.287674 15 H 4.122418 4.600562 3.899132 3.484502 4.175370 16 H 3.527813 3.899130 3.801175 2.759854 3.655891 11 12 13 14 15 11 H 0.000000 12 C 2.142569 0.000000 13 H 3.059786 1.076824 0.000000 14 C 2.667040 1.315846 2.072500 0.000000 15 H 3.731978 2.091912 2.416524 1.073587 0.000000 16 H 2.502894 2.091240 3.041092 1.073928 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736936 2.7397562 1.9990848 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2975367631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690087985 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079724 0.000325201 -0.000218158 2 1 -0.000024859 0.000040391 -0.000059047 3 1 -0.000025734 0.000056792 0.000014084 4 6 0.000316874 0.000174806 -0.000124415 5 1 -0.000047757 0.000021603 -0.000036215 6 6 0.001459059 -0.000485348 -0.000120150 7 1 0.000139823 -0.000080624 -0.000005292 8 1 0.000210092 -0.000053198 0.000027542 9 6 0.000079850 0.000325173 0.000218165 10 1 0.000024875 0.000040382 0.000059048 11 1 0.000025756 0.000056783 -0.000014083 12 6 -0.000316800 0.000174938 0.000124414 13 1 0.000047769 0.000021586 0.000036218 14 6 -0.001459252 -0.000484797 0.000120145 15 1 -0.000139854 -0.000080570 0.000005291 16 1 -0.000210116 -0.000053119 -0.000027545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459252 RMS 0.000339896 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.11210 # 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 0.721459 -1.135113 -0.294887 2 1 0 1.196969 -2.081735 -0.058080 3 1 0 0.665387 -1.055016 -1.374710 4 6 0 1.535507 -0.001270 0.275382 5 1 0 1.904453 -0.153651 1.275560 6 6 0 1.770271 1.138143 -0.339409 7 1 0 2.329779 1.927968 0.124974 8 1 0 1.407218 1.330950 -1.331659 9 6 0 -0.721892 -1.134842 0.294873 10 1 0 -1.197763 -2.081280 0.058054 11 1 0 -0.665789 -1.054779 1.374697 12 6 0 -1.535508 -0.000682 -0.275382 13 1 0 -1.904513 -0.152911 -1.275561 14 6 0 -1.769836 1.138814 0.339423 15 1 0 -2.329044 1.928858 -0.124950 16 1 0 -1.406708 1.331471 1.331675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084240 1.752212 0.000000 4 C 1.507806 2.134043 2.142496 0.000000 5 H 2.197509 2.448803 3.061319 1.076892 0.000000 6 C 2.503934 3.282596 2.665064 1.315806 2.072405 7 H 3.485032 4.170671 3.730610 2.091759 2.416173 8 H 2.761636 3.648648 2.499000 2.091376 3.041196 9 C 1.559191 2.168689 2.172192 2.526106 2.970213 10 H 2.168689 2.397547 2.564636 3.441574 3.849911 11 H 2.172192 2.564636 3.054712 2.676579 2.725436 12 C 2.526106 3.441574 2.676579 3.120011 3.776526 13 H 2.970214 3.849912 2.725438 3.776527 4.584369 14 C 3.432148 4.396803 3.698844 3.497025 4.005898 15 H 4.326935 5.340609 4.408176 4.338250 4.921460 16 H 3.641268 4.512265 4.160939 3.398321 3.629397 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824645 0.000000 9 C 3.432149 4.326935 3.641270 0.000000 10 H 4.396804 5.340609 4.512266 1.085487 0.000000 11 H 3.698845 4.408177 4.160941 1.084240 1.752212 12 C 3.497026 4.338251 3.398323 1.507806 2.134043 13 H 4.005900 4.921462 3.629401 2.197509 2.448803 14 C 3.604604 4.180382 3.594872 2.503934 3.282597 15 H 4.180383 4.665522 3.971560 3.485032 4.170671 16 H 3.594870 3.971558 3.874471 2.761636 3.648649 11 12 13 14 15 11 H 0.000000 12 C 2.142496 0.000000 13 H 3.061319 1.076892 0.000000 14 C 2.665064 1.315806 2.072405 0.000000 15 H 3.730610 2.091759 2.416173 1.073557 0.000000 16 H 2.499001 2.091376 3.041196 1.074031 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096658 2.6928459 1.9816973 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9635280432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690306652 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047010 0.000261460 -0.000129952 2 1 -0.000016263 0.000030176 -0.000035101 3 1 -0.000014337 0.000039154 0.000009585 4 6 0.000244350 0.000238894 -0.000104545 5 1 -0.000052301 0.000040806 -0.000048143 6 6 0.001182362 -0.000479593 -0.000143099 7 1 0.000113172 -0.000063949 -0.000008831 8 1 0.000184601 -0.000067255 0.000040910 9 6 0.000047112 0.000261444 0.000129957 10 1 0.000016275 0.000030170 0.000035102 11 1 0.000014352 0.000039149 -0.000009584 12 6 -0.000244254 0.000238997 0.000104546 13 1 0.000052320 0.000040787 0.000048147 14 6 -0.001182551 -0.000479148 0.000143094 15 1 -0.000113197 -0.000063906 0.000008830 16 1 -0.000184630 -0.000067186 -0.000040915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182551 RMS 0.000283714 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.42622 # 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 0.720444 -1.129477 -0.296826 2 1 0 1.195090 -2.077774 -0.064676 3 1 0 0.662140 -1.045435 -1.376257 4 6 0 1.539130 0.000026 0.275284 5 1 0 1.893179 -0.149589 1.281327 6 6 0 1.797260 1.131425 -0.344854 7 1 0 2.361074 1.917198 0.121124 8 1 0 1.450230 1.321482 -1.343464 9 6 0 -0.720874 -1.129206 0.296812 10 1 0 -1.195882 -2.077319 0.064650 11 1 0 -0.662538 -1.045200 1.376244 12 6 0 -1.539130 0.000616 -0.275284 13 1 0 -1.893238 -0.148852 -1.281328 14 6 0 -1.796828 1.132106 0.344867 15 1 0 -2.360342 1.918100 -0.121101 16 1 0 -1.449724 1.322019 1.343480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133352 2.142356 0.000000 5 H 2.196828 2.452947 3.062801 1.076967 0.000000 6 C 2.504699 3.277204 2.662895 1.315776 2.072356 7 H 3.485481 4.165794 3.729038 2.091628 2.415907 8 H 2.763194 3.640788 2.494887 2.091530 3.041346 9 C 1.558783 2.168265 2.172304 2.526509 2.960100 10 H 2.168265 2.394467 2.567731 3.440933 3.839107 11 H 2.172304 2.567731 3.054675 2.674313 2.709764 12 C 2.526509 3.440933 2.674313 3.127109 3.771783 13 H 2.960101 3.839108 2.709765 3.771784 4.572106 14 C 3.444297 4.407111 3.708164 3.523501 4.016946 15 H 4.337032 5.348952 4.415128 4.363715 4.933010 16 H 3.661976 4.531726 4.178730 3.438307 3.653012 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074139 1.824701 0.000000 9 C 3.444298 4.337032 3.661977 0.000000 10 H 4.407112 5.348953 4.531727 1.085565 0.000000 11 H 3.708164 4.415128 4.178731 1.084267 1.752143 12 C 3.523502 4.363716 3.438310 1.507758 2.133352 13 H 4.016948 4.933012 3.653016 2.196828 2.452947 14 C 3.659671 4.237285 3.664658 2.504699 3.277204 15 H 4.237285 4.727626 4.046058 3.485481 4.165795 16 H 3.664657 4.046057 3.953405 2.763194 3.640789 11 12 13 14 15 11 H 0.000000 12 C 2.142356 0.000000 13 H 3.062801 1.076967 0.000000 14 C 2.662895 1.315776 2.072356 0.000000 15 H 3.729038 2.091628 2.415907 1.073527 0.000000 16 H 2.494887 2.091530 3.041346 1.074139 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464469 2.6477046 1.9649757 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6433021560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690487772 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.56D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022070 0.000205111 -0.000060430 2 1 -0.000008578 0.000020479 -0.000015867 3 1 -0.000005759 0.000024473 0.000005124 4 6 0.000186318 0.000300072 -0.000089968 5 1 -0.000058837 0.000059868 -0.000069082 6 6 0.000944917 -0.000480171 -0.000158424 7 1 0.000091828 -0.000047848 -0.000011055 8 1 0.000165647 -0.000082233 0.000063971 9 6 0.000022150 0.000205105 0.000060433 10 1 0.000008586 0.000020476 0.000015867 11 1 0.000005769 0.000024471 -0.000005124 12 6 -0.000186201 0.000300152 0.000089971 13 1 0.000058862 0.000059846 0.000069086 14 6 -0.000945104 -0.000479818 0.000158418 15 1 -0.000091847 -0.000047813 0.000011054 16 1 -0.000165681 -0.000082171 -0.000063975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945104 RMS 0.000240656 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 9.74024 # 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 0.719942 -1.124311 -0.297475 2 1 0 1.193863 -2.073578 -0.067407 3 1 0 0.661214 -1.038378 -1.376772 4 6 0 1.541606 0.002469 0.275617 5 1 0 1.878909 -0.141579 1.288292 6 6 0 1.823692 1.124115 -0.351715 7 1 0 2.390487 1.907221 0.115071 8 1 0 1.494504 1.308555 -1.357518 9 6 0 -0.720371 -1.124040 0.297462 10 1 0 -1.194653 -2.073124 0.067382 11 1 0 -0.661610 -1.038143 1.376760 12 6 0 -1.541605 0.003060 -0.275617 13 1 0 -1.878964 -0.140848 -1.288293 14 6 0 -1.823262 1.124806 0.351728 15 1 0 -2.389759 1.908134 -0.115048 16 1 0 -1.494004 1.309108 1.357534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132736 2.142159 0.000000 5 H 2.196275 2.457606 3.064245 1.077048 0.000000 6 C 2.505319 3.271507 2.660540 1.315754 2.072354 7 H 3.485842 4.160765 3.727269 2.091519 2.415727 8 H 2.764502 3.632299 2.490550 2.091700 3.041540 9 C 1.558348 2.167727 2.172366 2.527061 2.950123 10 H 2.167727 2.392317 2.569148 3.440721 3.829918 11 H 2.172366 2.569148 3.054800 2.673864 2.695531 12 C 2.527061 3.440721 2.673864 3.132100 3.763861 13 H 2.950124 3.829918 2.695532 3.763861 4.556357 14 C 3.456570 4.416829 3.720175 3.547925 4.023301 15 H 4.347325 5.357111 4.425191 4.386320 4.938846 16 H 3.682681 4.549467 4.199058 3.477467 3.672306 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.456571 4.347325 3.682682 0.000000 10 H 4.416830 5.357112 4.549468 1.085653 0.000000 11 H 3.720176 4.425192 4.199059 1.084304 1.752082 12 C 3.547926 4.386321 3.477469 1.507713 2.132736 13 H 4.023303 4.938848 3.672308 2.196275 2.457606 14 C 3.714177 4.292302 3.736692 2.505319 3.271507 15 H 4.292303 4.785781 4.121981 3.485842 4.160765 16 H 3.736691 4.121980 4.037659 2.764502 3.632299 11 12 13 14 15 11 H 0.000000 12 C 2.142159 0.000000 13 H 3.064245 1.077048 0.000000 14 C 2.660540 1.315754 2.072354 0.000000 15 H 3.727269 2.091519 2.415728 1.073499 0.000000 16 H 2.490550 2.091700 3.041540 1.074255 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834804 2.6049652 1.9491965 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3423377532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690639690 A.U. after 10 cycles Convg = 0.2177D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004297 0.000156733 -0.000009291 2 1 -0.000003179 0.000013280 -0.000001738 3 1 0.000000538 0.000013023 0.000003077 4 6 0.000145075 0.000354411 -0.000080236 5 1 -0.000066889 0.000077878 -0.000100230 6 6 0.000747933 -0.000484604 -0.000166468 7 1 0.000075063 -0.000033550 -0.000013077 8 1 0.000152882 -0.000097372 0.000097752 9 6 0.000004358 0.000156734 0.000009294 10 1 0.000003184 0.000013279 0.000001738 11 1 -0.000000533 0.000013023 -0.000003077 12 6 -0.000144938 0.000354474 0.000080240 13 1 0.000066920 0.000077854 0.000100234 14 6 -0.000748120 -0.000484326 0.000166462 15 1 -0.000075076 -0.000033522 0.000013077 16 1 -0.000152922 -0.000097314 -0.000097757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748120 RMS 0.000211150 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05423 # 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 0.719943 -1.119719 -0.296857 2 1 0 1.193362 -2.069218 -0.066238 3 1 0 0.662555 -1.034025 -1.376296 4 6 0 1.542820 0.006082 0.276319 5 1 0 1.861610 -0.129538 1.296217 6 6 0 1.849237 1.116292 -0.359847 7 1 0 2.417608 1.898210 0.106956 8 1 0 1.539607 1.292191 -1.373486 9 6 0 -0.720370 -1.119448 0.296844 10 1 0 -1.194150 -2.068763 0.066213 11 1 0 -0.662950 -1.033789 1.376283 12 6 0 -1.542818 0.006674 -0.276318 13 1 0 -1.861660 -0.128812 -1.296218 14 6 0 -1.848811 1.116993 0.359860 15 1 0 -2.416884 1.899133 -0.106933 16 1 0 -1.539114 1.292762 1.373502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132214 2.141920 0.000000 5 H 2.195848 2.462762 3.065641 1.077132 0.000000 6 C 2.505797 3.265555 2.658053 1.315737 2.072388 7 H 3.486119 4.155629 3.725352 2.091431 2.415623 8 H 2.765554 3.623238 2.486063 2.091875 3.041761 9 C 1.557878 2.167086 2.172366 2.527701 2.940288 10 H 2.167086 2.391183 2.568827 3.440950 3.822457 11 H 2.172366 2.568827 3.055103 2.675196 2.682812 12 C 2.527701 3.440950 2.675196 3.134736 3.752539 13 H 2.940288 3.822458 2.682813 3.752540 4.536900 14 C 3.468812 4.425868 3.734712 3.569911 4.024652 15 H 4.357663 5.365010 4.438202 4.405653 4.938608 16 H 3.703174 4.565323 4.221690 3.515348 3.686981 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074372 1.824789 0.000000 9 C 3.468813 4.357663 3.703175 0.000000 10 H 4.425869 5.365010 4.565324 1.085752 0.000000 11 H 3.734712 4.438203 4.221690 1.084354 1.752036 12 C 3.569911 4.405653 3.515349 1.507676 2.132214 13 H 4.024653 4.938609 3.686983 2.195848 2.462762 14 C 3.767431 4.344720 3.810061 2.505797 3.265556 15 H 4.344720 4.839221 4.198376 3.486119 4.155630 16 H 3.810060 4.198375 4.126072 2.765554 3.623238 11 12 13 14 15 11 H 0.000000 12 C 2.141920 0.000000 13 H 3.065641 1.077132 0.000000 14 C 2.658053 1.315737 2.072388 0.000000 15 H 3.725352 2.091431 2.415623 1.073474 0.000000 16 H 2.486063 2.091875 3.041761 1.074372 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202962 2.5651294 1.9345589 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0651453175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690770011 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007714 0.000116575 0.000025203 2 1 -0.000000957 0.000010148 0.000007366 3 1 0.000005216 0.000004810 0.000005067 4 6 0.000119775 0.000396945 -0.000074181 5 1 -0.000075097 0.000093126 -0.000138881 6 6 0.000591249 -0.000488518 -0.000168574 7 1 0.000061760 -0.000022384 -0.000015889 8 1 0.000144686 -0.000110867 0.000139124 9 6 -0.000007669 0.000116580 -0.000025201 10 1 0.000000961 0.000010148 -0.000007366 11 1 -0.000005214 0.000004813 -0.000005066 12 6 -0.000119623 0.000396996 0.000074186 13 1 0.000075135 0.000093098 0.000138886 14 6 -0.000591436 -0.000488299 0.000168568 15 1 -0.000061768 -0.000022361 0.000015889 16 1 -0.000144730 -0.000110812 -0.000139130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591436 RMS 0.000193577 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.36824 # 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 0.720378 -1.115711 -0.295136 2 1 0 1.193539 -2.064744 -0.061577 3 1 0 0.665857 -1.032214 -1.374956 4 6 0 1.542830 0.010761 0.277257 5 1 0 1.841633 -0.113821 1.304669 6 6 0 1.873715 1.108059 -0.368946 7 1 0 2.442358 1.890175 0.097146 8 1 0 1.585054 1.272757 -1.390740 9 6 0 -0.720804 -1.115440 0.295123 10 1 0 -1.194326 -2.064289 0.061552 11 1 0 -0.666251 -1.031977 1.374943 12 6 0 -1.542826 0.011353 -0.277257 13 1 0 -1.841677 -0.113103 -1.304671 14 6 0 -1.873292 1.108769 0.368959 15 1 0 -2.441637 1.891108 -0.097123 16 1 0 -1.584568 1.273344 1.390756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131791 2.141655 0.000000 5 H 2.195535 2.468351 3.066967 1.077209 0.000000 6 C 2.506150 3.259416 2.655513 1.315723 2.072440 7 H 3.486324 4.150437 3.723358 2.091360 2.415571 8 H 2.766368 3.613706 2.481545 2.092040 3.041984 9 C 1.557373 2.166361 2.172306 2.528376 2.930615 10 H 2.166361 2.391038 2.566908 3.441568 3.816637 11 H 2.172306 2.566908 3.055561 2.678107 2.671597 12 C 2.528376 3.441568 2.678107 3.135085 3.738010 13 H 2.930615 3.816637 2.671597 3.738010 4.513914 14 C 3.480871 4.434186 3.751310 3.589418 4.021312 15 H 4.367895 5.372572 4.453671 4.421746 4.932663 16 H 3.723250 4.579299 4.246077 3.551706 3.697362 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.480871 4.367895 3.723251 0.000000 10 H 4.434186 5.372572 4.579300 1.085861 0.000000 11 H 3.751310 4.453671 4.246078 1.084414 1.752007 12 C 3.589419 4.421747 3.551706 1.507648 2.131791 13 H 4.021313 4.932663 3.697363 2.195535 2.468351 14 C 3.818975 4.394237 3.883760 2.506150 3.259416 15 H 4.394237 4.887858 4.274347 3.486324 4.150437 16 H 3.883760 4.274347 4.217016 2.766368 3.613706 11 12 13 14 15 11 H 0.000000 12 C 2.141655 0.000000 13 H 3.066967 1.077209 0.000000 14 C 2.655513 1.315723 2.072440 0.000000 15 H 3.723359 2.091360 2.415571 1.073453 0.000000 16 H 2.481545 2.092040 3.041984 1.074484 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567432 2.5283391 1.9210944 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8134097740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690884867 A.U. after 10 cycles Convg = 0.2638D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.37D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015560 0.000084679 0.000046168 2 1 -0.000001627 0.000011049 0.000012222 3 1 0.000008732 -0.000000538 0.000010689 4 6 0.000106770 0.000424834 -0.000070840 5 1 -0.000081587 0.000103983 -0.000179100 6 6 0.000471763 -0.000488444 -0.000166106 7 1 0.000051008 -0.000014938 -0.000019619 8 1 0.000138587 -0.000120760 0.000181707 9 6 -0.000015527 0.000084687 -0.000046167 10 1 0.000001631 0.000011048 -0.000012222 11 1 -0.000008732 -0.000000535 -0.000010688 12 6 -0.000106608 0.000424879 0.000070845 13 1 0.000081628 0.000103951 0.000179104 14 6 -0.000471949 -0.000488270 0.000166100 15 1 -0.000051014 -0.000014918 0.000019619 16 1 -0.000138635 -0.000120707 -0.000181712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488444 RMS 0.000184301 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.68234 # 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 0.721141 -1.112205 -0.292560 2 1 0 1.194262 -2.060174 -0.054123 3 1 0 0.670666 -1.032528 -1.372930 4 6 0 1.541824 0.016322 0.278273 5 1 0 1.819536 -0.095055 1.313160 6 6 0 1.897148 1.099503 -0.378657 7 1 0 2.464991 1.882972 0.086096 8 1 0 1.630495 1.250796 -1.408576 9 6 0 -0.721565 -1.111934 0.292547 10 1 0 -1.195048 -2.059719 0.054098 11 1 0 -0.671060 -1.032288 1.372917 12 6 0 -1.541818 0.016913 -0.278273 13 1 0 -1.819573 -0.094345 -1.313161 14 6 0 -1.896729 1.100222 0.378670 15 1 0 -2.464273 1.883913 -0.086073 16 1 0 -1.630017 1.251400 1.408591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131460 2.141372 0.000000 5 H 2.195314 2.474292 3.068197 1.077274 0.000000 6 C 2.506404 3.253141 2.652996 1.315710 2.072495 7 H 3.486471 4.145216 3.721357 2.091303 2.415551 8 H 2.766982 3.603798 2.477117 2.092187 3.042186 9 C 1.556839 2.165579 2.172194 2.529050 2.921111 10 H 2.165579 2.391759 2.563673 3.442480 3.812198 11 H 2.172194 2.563673 3.056126 2.682291 2.661775 12 C 2.529050 3.442480 2.682291 3.133463 3.720738 13 H 2.921111 3.812198 2.661775 3.720739 4.487836 14 C 3.492653 4.441805 3.769382 3.606738 4.014048 15 H 4.377924 5.379751 4.470958 4.435026 4.921909 16 H 3.742792 4.591580 4.271572 3.586588 3.704250 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.492653 4.377924 3.742792 0.000000 10 H 4.441805 5.379751 4.591581 1.085974 0.000000 11 H 3.769382 4.470958 4.271573 1.084479 1.751987 12 C 3.606739 4.435026 3.586589 1.507629 2.131460 13 H 4.014048 4.921909 3.704251 2.195314 2.474292 14 C 3.868727 4.441047 3.957048 2.506404 3.253141 15 H 4.441047 4.932270 4.349365 3.486471 4.145216 16 H 3.957047 4.349364 4.308987 2.766982 3.603798 11 12 13 14 15 11 H 0.000000 12 C 2.141372 0.000000 13 H 3.068197 1.077274 0.000000 14 C 2.652996 1.315710 2.072495 0.000000 15 H 3.721357 2.091303 2.415551 1.073436 0.000000 16 H 2.477117 2.092187 3.042186 1.074582 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930510 2.4943470 1.9086648 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5856119705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690988622 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-15 1.34D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020497 0.000060653 0.000057378 2 1 -0.000003965 0.000014447 0.000014087 3 1 0.000011265 -0.000003683 0.000017946 4 6 0.000101794 0.000439273 -0.000069795 5 1 -0.000084981 0.000109931 -0.000215361 6 6 0.000383163 -0.000483856 -0.000160001 7 1 0.000042384 -0.000010723 -0.000023614 8 1 0.000132459 -0.000126157 0.000219764 9 6 -0.000020474 0.000060662 -0.000057378 10 1 0.000003971 0.000014445 -0.000014087 11 1 -0.000011267 -0.000003678 -0.000017945 12 6 -0.000101627 0.000439315 0.000069801 13 1 0.000085024 0.000109896 0.000215364 14 6 -0.000383348 -0.000483714 0.000159995 15 1 -0.000042388 -0.000010707 0.000023614 16 1 -0.000132508 -0.000126105 -0.000219768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483856 RMS 0.000179457 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99653 # 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 0.722124 -1.109076 -0.289384 2 1 0 1.195372 -2.055498 -0.044620 3 1 0 0.676525 -1.034461 -1.370397 4 6 0 1.540038 0.022572 0.279220 5 1 0 1.795891 -0.073902 1.321265 6 6 0 1.919699 1.090677 -0.388670 7 1 0 2.485942 1.876380 0.074225 8 1 0 1.675766 1.226841 -1.426388 9 6 0 -0.722547 -1.108804 0.289370 10 1 0 -1.196156 -2.055043 0.044596 11 1 0 -0.676920 -1.034219 1.370384 12 6 0 -1.540029 0.023163 -0.279220 13 1 0 -1.795919 -0.073202 -1.321266 14 6 0 -1.919282 1.091405 0.388683 15 1 0 -2.485226 1.877329 -0.074203 16 1 0 -1.675297 1.227463 1.426403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131208 2.141076 0.000000 5 H 2.195165 2.480522 3.069315 1.077323 0.000000 6 C 2.506583 3.246758 2.650562 1.315700 2.072547 7 H 3.486576 4.139971 3.719397 2.091258 2.415549 8 H 2.767440 3.593579 2.472873 2.092316 3.042361 9 C 1.556288 2.164762 2.172040 2.529705 2.911762 10 H 2.164762 2.393191 2.559439 3.443587 3.808825 11 H 2.172040 2.559439 3.056746 2.687443 2.653189 12 C 2.529705 3.443587 2.687443 3.130283 3.701262 13 H 2.911762 3.808825 2.653190 3.701262 4.459156 14 C 3.504129 4.448800 3.788388 3.622331 4.003768 15 H 4.387712 5.386539 4.489466 4.446097 4.907402 16 H 3.761778 4.602444 4.297611 3.620245 3.708606 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824863 0.000000 9 C 3.504129 4.387712 3.761778 0.000000 10 H 4.448800 5.386539 4.602444 1.086088 0.000000 11 H 3.788388 4.489466 4.297611 1.084544 1.751971 12 C 3.622331 4.446097 3.620245 1.507621 2.131208 13 H 4.003769 4.907402 3.708606 2.195165 2.480522 14 C 3.916894 4.485651 4.029541 2.506583 3.246758 15 H 4.485652 4.973383 4.423278 3.486576 4.139971 16 H 4.029541 4.423278 4.400914 2.767440 3.593580 11 12 13 14 15 11 H 0.000000 12 C 2.141076 0.000000 13 H 3.069315 1.077323 0.000000 14 C 2.650562 1.315700 2.072547 0.000000 15 H 3.719397 2.091258 2.415549 1.073421 0.000000 16 H 2.472873 2.092316 3.042361 1.074664 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296930 2.4626841 1.8970406 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3782303818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691084081 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.62D-15 1.36D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023373 0.000043408 0.000062239 2 1 -0.000006735 0.000018591 0.000014164 3 1 0.000012899 -0.000005316 0.000024891 4 6 0.000101635 0.000443966 -0.000070822 5 1 -0.000084965 0.000111582 -0.000245114 6 6 0.000317488 -0.000476223 -0.000150928 7 1 0.000035662 -0.000008703 -0.000027144 8 1 0.000125216 -0.000127407 0.000250785 9 6 -0.000023356 0.000043419 -0.000062238 10 1 0.000006742 0.000018589 -0.000014164 11 1 -0.000012902 -0.000005310 -0.000024891 12 6 -0.000101466 0.000444006 0.000070827 13 1 0.000085008 0.000111548 0.000245117 14 6 -0.000317669 -0.000476105 0.000150923 15 1 -0.000035665 -0.000008689 0.000027144 16 1 -0.000125266 -0.000127356 -0.000250788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476223 RMS 0.000176443 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.31077 # 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 0.723242 -1.106199 -0.285817 2 1 0 1.196731 -2.050695 -0.033699 3 1 0 0.683058 -1.037561 -1.367503 4 6 0 1.537689 0.029351 0.279985 5 1 0 1.771171 -0.050918 1.328672 6 6 0 1.941573 1.081607 -0.398756 7 1 0 2.505661 1.870180 0.061853 8 1 0 1.720825 1.201319 -1.443738 9 6 0 -0.723664 -1.105927 0.285804 10 1 0 -1.197513 -2.050239 0.033674 11 1 0 -0.683454 -1.037317 1.367491 12 6 0 -1.537677 0.029941 -0.279985 13 1 0 -1.771191 -0.050226 -1.328672 14 6 0 -1.941161 1.082343 0.398769 15 1 0 -2.504947 1.871136 -0.061831 16 1 0 -1.720367 1.201958 1.443752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131018 2.140773 0.000000 5 H 2.195073 2.486995 3.070312 1.077358 0.000000 6 C 2.506707 3.240274 2.648246 1.315696 2.072596 7 H 3.486649 4.134693 3.717512 2.091221 2.415558 8 H 2.767777 3.583082 2.468878 2.092431 3.042513 9 C 1.555728 2.163928 2.171858 2.530337 2.902554 10 H 2.163928 2.395191 2.554478 3.444806 3.806230 11 H 2.171858 2.554478 3.057376 2.693311 2.645690 12 C 2.530337 3.444806 2.693311 3.125930 3.680053 13 H 2.902554 3.806230 2.645690 3.680053 4.428296 14 C 3.515312 4.455257 3.807917 3.636660 3.991292 15 H 4.397261 5.392955 4.508734 4.455549 4.890090 16 H 3.780241 4.612165 4.323778 3.652983 3.711305 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074731 1.824869 0.000000 9 C 3.515312 4.397261 3.780241 0.000000 10 H 4.455257 5.392955 4.612165 1.086198 0.000000 11 H 3.807917 4.508734 4.323778 1.084606 1.751951 12 C 3.636660 4.455549 3.652984 1.507623 2.131018 13 H 3.991292 4.890090 3.711305 2.195073 2.486995 14 C 3.963795 4.528622 4.101113 2.506707 3.240274 15 H 4.528622 5.012134 4.496163 3.486649 4.134693 16 H 4.101113 4.496162 4.492149 2.767777 3.583082 11 12 13 14 15 11 H 0.000000 12 C 2.140773 0.000000 13 H 3.070311 1.077358 0.000000 14 C 2.648246 1.315696 2.072596 0.000000 15 H 3.717512 2.091221 2.415558 1.073407 0.000000 16 H 2.468878 2.092431 3.042513 1.074731 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672038 2.4328532 1.8859862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1872880660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691172899 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.44D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024773 0.000031373 0.000063187 2 1 -0.000009231 0.000022404 0.000013276 3 1 0.000013759 -0.000005983 0.000030545 4 6 0.000104401 0.000442547 -0.000073567 5 1 -0.000081978 0.000109979 -0.000268429 6 6 0.000267095 -0.000467055 -0.000139432 7 1 0.000030529 -0.000007929 -0.000029835 8 1 0.000116609 -0.000125425 0.000274989 9 6 -0.000024761 0.000031384 -0.000063186 10 1 0.000009239 0.000022401 -0.000013275 11 1 -0.000013761 -0.000005977 -0.000030545 12 6 -0.000104232 0.000442587 0.000073573 13 1 0.000082020 0.000109945 0.000268431 14 6 -0.000267273 -0.000466956 0.000139426 15 1 -0.000030532 -0.000007918 0.000029835 16 1 -0.000116657 -0.000125378 -0.000274992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467055 RMS 0.000173961 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.62505 # 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 0.724432 -1.103471 -0.282015 2 1 0 1.198235 -2.045740 -0.021828 3 1 0 0.689991 -1.041479 -1.364358 4 6 0 1.534948 0.036538 0.280489 5 1 0 1.745733 -0.026513 1.335166 6 6 0 1.962959 1.072303 -0.408759 7 1 0 2.524526 1.864193 0.049199 8 1 0 1.765684 1.174535 -1.460328 9 6 0 -0.724853 -1.103198 0.282002 10 1 0 -1.199015 -2.045283 0.021803 11 1 0 -0.690388 -1.041232 1.364346 12 6 0 -1.534934 0.037127 -0.280488 13 1 0 -1.745743 -0.025831 -1.335166 14 6 0 -1.962550 1.073046 0.408772 15 1 0 -2.523815 1.865156 -0.049176 16 1 0 -1.765236 1.175190 1.460342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140466 0.000000 5 H 2.195032 2.493685 3.071185 1.077381 0.000000 6 C 2.506791 3.233683 2.646071 1.315699 2.072644 7 H 3.486698 4.129366 3.715722 2.091191 2.415574 8 H 2.768020 3.572317 2.465166 2.092539 3.042647 9 C 1.555166 2.163092 2.171657 2.530949 2.893476 10 H 2.163092 2.397647 2.549002 3.446078 3.804195 11 H 2.171657 2.549002 3.057985 2.699714 2.639165 12 C 2.530949 3.446078 2.699714 3.120716 3.657481 13 H 2.893476 3.804195 2.639165 3.657481 4.395575 14 C 3.526228 4.461256 3.827685 3.650109 3.977260 15 H 4.406594 5.399029 4.528441 4.463863 4.870714 16 H 3.798230 4.620972 4.349792 3.685077 3.713040 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 3.526228 4.406594 3.798230 0.000000 10 H 4.461256 5.399029 4.620972 1.086305 0.000000 11 H 3.827685 4.528441 4.349792 1.084664 1.751925 12 C 3.650109 4.463864 3.685078 1.507636 2.130881 13 H 3.977260 4.870714 3.713040 2.195032 2.493685 14 C 4.009735 4.570454 4.171757 2.506791 3.233683 15 H 4.570454 5.049299 4.568162 3.486698 4.129366 16 H 4.171757 4.568162 4.582326 2.768020 3.572317 11 12 13 14 15 11 H 0.000000 12 C 2.140466 0.000000 13 H 3.071185 1.077381 0.000000 14 C 2.646071 1.315699 2.072644 0.000000 15 H 3.715722 2.091191 2.415574 1.073393 0.000000 16 H 2.465166 2.092539 3.042647 1.074787 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060653 2.4044373 1.8753056 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0093043759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691255926 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.50D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025111 0.000022952 0.000061680 2 1 -0.000011225 0.000025487 0.000011865 3 1 0.000013997 -0.000006038 0.000034739 4 6 0.000109127 0.000437345 -0.000077537 5 1 -0.000076671 0.000106026 -0.000286505 6 6 0.000225745 -0.000456998 -0.000125887 7 1 0.000026572 -0.000007777 -0.000031633 8 1 0.000106722 -0.000121075 0.000293738 9 6 -0.000025103 0.000022963 -0.000061680 10 1 0.000011235 0.000025482 -0.000011864 11 1 -0.000014000 -0.000006032 -0.000034739 12 6 -0.000108961 0.000437386 0.000077543 13 1 0.000076712 0.000105994 0.000286507 14 6 -0.000225919 -0.000456914 0.000125882 15 1 -0.000026575 -0.000007768 0.000031633 16 1 -0.000106769 -0.000121032 -0.000293740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456998 RMS 0.000171448 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.93934 # 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 0.725652 -1.100814 -0.278085 2 1 0 1.199813 -2.040614 -0.009339 3 1 0 0.697133 -1.045962 -1.361040 4 6 0 1.531945 0.044051 0.280678 5 1 0 1.719836 -0.000980 1.340605 6 6 0 1.983998 1.062765 -0.418578 7 1 0 2.542822 1.858285 0.036404 8 1 0 1.810359 1.146699 -1.475967 9 6 0 -0.726071 -1.100541 0.278072 10 1 0 -1.200592 -2.040157 0.009315 11 1 0 -0.697531 -1.045712 1.361027 12 6 0 -1.531928 0.044638 -0.280677 13 1 0 -1.719836 -0.000308 -1.340605 14 6 0 -1.983593 1.063516 0.418591 15 1 0 -2.542113 1.859255 -0.036381 16 1 0 -1.809921 1.147371 1.475981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 H 2.195038 2.500575 3.071936 1.077393 0.000000 6 C 2.506840 3.226977 2.644047 1.315709 2.072694 7 H 3.486729 4.123976 3.714036 2.091169 2.415598 8 H 2.768181 3.561282 2.461756 2.092642 3.042768 9 C 1.554609 2.162262 2.171445 2.531547 2.884522 10 H 2.162262 2.400477 2.543158 3.447363 3.802561 11 H 2.171445 2.543158 3.058551 2.706529 2.633542 12 C 2.531547 3.447363 2.706529 3.114873 3.633814 13 H 2.884523 3.802561 2.633542 3.633814 4.361218 14 C 3.536904 4.466858 3.847502 3.662968 3.962151 15 H 4.415735 5.404787 4.548375 4.471403 4.849822 16 H 3.815785 4.629031 4.375467 3.716737 3.714327 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074833 1.824862 0.000000 9 C 3.536904 4.415735 3.815785 0.000000 10 H 4.466858 5.404787 4.629031 1.086406 0.000000 11 H 3.847502 4.548375 4.375467 1.084718 1.751889 12 C 3.662968 4.471403 3.716737 1.507660 2.130786 13 H 3.962152 4.849822 3.714327 2.195038 2.500575 14 C 4.054951 4.611524 4.241502 2.506840 3.226977 15 H 4.611524 5.085457 4.639414 3.486729 4.123976 16 H 4.241502 4.639413 4.671234 2.768181 3.561282 11 12 13 14 15 11 H 0.000000 12 C 2.140158 0.000000 13 H 3.071936 1.077393 0.000000 14 C 2.644047 1.315709 2.072694 0.000000 15 H 3.714036 2.091169 2.415598 1.073380 0.000000 16 H 2.461756 2.092642 3.042768 1.074833 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466721 2.3771229 1.8648514 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8415640679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691333423 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.55D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024655 0.000016826 0.000058454 2 1 -0.000012732 0.000027796 0.000010120 3 1 0.000013750 -0.000005685 0.000037659 4 6 0.000115395 0.000429421 -0.000082205 5 1 -0.000069585 0.000100313 -0.000300613 6 6 0.000188744 -0.000445915 -0.000110451 7 1 0.000023374 -0.000007894 -0.000032618 8 1 0.000095670 -0.000114935 0.000308437 9 6 -0.000024649 0.000016837 -0.000058454 10 1 0.000012743 0.000027791 -0.000010119 11 1 -0.000013752 -0.000005679 -0.000037659 12 6 -0.000115231 0.000429465 0.000082210 13 1 0.000069623 0.000100283 0.000300614 14 6 -0.000188914 -0.000445845 0.000110446 15 1 -0.000023377 -0.000007885 0.000032618 16 1 -0.000095714 -0.000114895 -0.000308440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445915 RMS 0.000168643 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.25363 # 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 0.726872 -1.098172 -0.274103 2 1 0 1.201417 -2.035303 0.003532 3 1 0 0.704351 -1.050827 -1.357602 4 6 0 1.528775 0.051827 0.280516 5 1 0 1.693675 0.025468 1.344892 6 6 0 2.004798 1.052995 -0.428148 7 1 0 2.560761 1.852358 0.023562 8 1 0 1.854860 1.117963 -1.490526 9 6 0 -0.727291 -1.097898 0.274090 10 1 0 -1.202193 -2.034844 -0.003556 11 1 0 -0.704752 -1.050574 1.357590 12 6 0 -1.528756 0.052414 -0.280516 13 1 0 -1.693665 0.026130 -1.344892 14 6 0 -2.004396 1.053754 0.428160 15 1 0 -2.560054 1.853334 -0.023540 16 1 0 -1.854433 1.118652 1.490540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139849 0.000000 5 H 2.195091 2.507657 3.072564 1.077397 0.000000 6 C 2.506859 3.220147 2.642179 1.315727 2.072747 7 H 3.486744 4.118510 3.712459 2.091155 2.415632 8 H 2.768266 3.549969 2.458655 2.092742 3.042881 9 C 1.554061 2.161444 2.171229 2.532142 2.875699 10 H 2.161444 2.403620 2.537054 3.448635 3.801217 11 H 2.171229 2.537054 3.059058 2.713673 2.628779 12 C 2.532142 3.448635 2.713673 3.108577 3.609257 13 H 2.875699 3.801217 2.628779 3.609257 4.325392 14 C 3.547363 4.472115 3.867237 3.675453 3.946328 15 H 4.424710 5.410258 4.568393 4.478438 4.827827 16 H 3.832938 4.636469 4.400674 3.748116 3.715553 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.547363 4.424710 3.832938 0.000000 10 H 4.472115 5.410258 4.636469 1.086502 0.000000 11 H 3.867237 4.568393 4.400674 1.084767 1.751843 12 C 3.675453 4.478438 3.748116 1.507697 2.130727 13 H 3.946328 4.827827 3.715553 2.195091 2.507657 14 C 4.099622 4.652110 4.310375 2.506859 3.220147 15 H 4.652110 5.121032 4.710019 3.486744 4.118510 16 H 4.310375 4.710019 4.758740 2.768266 3.549969 11 12 13 14 15 11 H 0.000000 12 C 2.139849 0.000000 13 H 3.072564 1.077397 0.000000 14 C 2.642179 1.315727 2.072747 0.000000 15 H 3.712459 2.091155 2.415632 1.073368 0.000000 16 H 2.458655 2.092742 3.042881 1.074873 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893438 2.3506813 1.8545157 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6819978471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691405187 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.58D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023556 0.000012029 0.000053796 2 1 -0.000013833 0.000029389 0.000008097 3 1 0.000013107 -0.000005027 0.000039537 4 6 0.000123077 0.000419012 -0.000087086 5 1 -0.000061060 0.000093151 -0.000311652 6 6 0.000152673 -0.000433233 -0.000093082 7 1 0.000020590 -0.000008080 -0.000032865 8 1 0.000083484 -0.000107305 0.000320105 9 6 -0.000023552 0.000012039 -0.000053796 10 1 0.000013844 0.000029384 -0.000008097 11 1 -0.000013108 -0.000005022 -0.000039537 12 6 -0.000122917 0.000419058 0.000087091 13 1 0.000061096 0.000093124 0.000311654 14 6 -0.000152838 -0.000433176 0.000093077 15 1 -0.000020593 -0.000008073 0.000032865 16 1 -0.000083525 -0.000107269 -0.000320107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433233 RMS 0.000165390 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.56792 # 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 0.728073 -1.095500 -0.270127 2 1 0 1.203009 -2.029794 0.016604 3 1 0 0.711547 -1.055932 -1.354090 4 6 0 1.525520 0.059821 0.279979 5 1 0 1.667415 0.052663 1.347963 6 6 0 2.025439 1.042992 -0.437419 7 1 0 2.578507 1.846334 0.010743 8 1 0 1.899185 1.088444 -1.503917 9 6 0 -0.728491 -1.095225 0.270113 10 1 0 -1.203783 -2.029335 -0.016629 11 1 0 -0.711949 -1.055677 1.354077 12 6 0 -1.525497 0.060406 -0.279978 13 1 0 -1.667395 0.053315 -1.347962 14 6 0 -2.025042 1.043759 0.437432 15 1 0 -2.577803 1.847318 -0.010720 16 1 0 -1.898770 1.089150 1.503930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139541 0.000000 5 H 2.195189 2.514918 3.073069 1.077392 0.000000 6 C 2.506849 3.213183 2.640470 1.315753 2.072805 7 H 3.486744 4.112955 3.710992 2.091149 2.415679 8 H 2.768276 3.538369 2.455867 2.092840 3.042988 9 C 1.553524 2.160643 2.171011 2.532744 2.867014 10 H 2.160643 2.407022 2.530771 3.449875 3.800079 11 H 2.171011 2.530771 3.059495 2.721082 2.624848 12 C 2.532744 3.449875 2.721082 3.101976 3.583983 13 H 2.867014 3.800079 2.624848 3.583983 4.288235 14 C 3.557627 4.477068 3.886794 3.687738 3.930085 15 H 4.433541 5.415467 4.588390 4.485188 4.805068 16 H 3.849711 4.643381 4.425314 3.779330 3.717029 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.557627 4.433541 3.849711 0.000000 10 H 4.477068 5.415467 4.643381 1.086593 0.000000 11 H 3.886794 4.588390 4.425314 1.084811 1.751784 12 C 3.687738 4.485188 3.779330 1.507747 2.130697 13 H 3.930085 4.805068 3.717029 2.195189 2.514918 14 C 4.143882 4.692425 4.378400 2.506849 3.213183 15 H 4.692425 5.156355 4.780058 3.486744 4.112955 16 H 4.378400 4.780058 4.844751 2.768276 3.538369 11 12 13 14 15 11 H 0.000000 12 C 2.139541 0.000000 13 H 3.073069 1.077392 0.000000 14 C 2.640470 1.315753 2.072805 0.000000 15 H 3.710992 2.091149 2.415679 1.073356 0.000000 16 H 2.455867 2.092840 3.042988 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343550 2.3249368 1.8442153 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5289330760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691470630 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-15 1.58D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021885 0.000007889 0.000047757 2 1 -0.000014589 0.000030301 0.000005801 3 1 0.000012113 -0.000004117 0.000040520 4 6 0.000132182 0.000405925 -0.000091760 5 1 -0.000051281 0.000084672 -0.000320062 6 6 0.000115019 -0.000418211 -0.000073611 7 1 0.000017959 -0.000008211 -0.000032396 8 1 0.000070132 -0.000098305 0.000329273 9 6 -0.000021882 0.000007899 -0.000047757 10 1 0.000014601 0.000030295 -0.000005800 11 1 -0.000012114 -0.000004112 -0.000040520 12 6 -0.000132027 0.000405974 0.000091765 13 1 0.000051313 0.000084649 0.000320063 14 6 -0.000115178 -0.000418168 0.000073606 15 1 -0.000017962 -0.000008205 0.000032396 16 1 -0.000070169 -0.000098274 -0.000329274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418211 RMS 0.000161592 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.88222 # 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 0.729238 -1.092755 -0.266205 2 1 0 1.204563 -2.024080 0.029719 3 1 0 0.718631 -1.061150 -1.350544 4 6 0 1.522252 0.067988 0.279048 5 1 0 1.641212 0.080454 1.349767 6 6 0 2.045995 1.032756 -0.446355 7 1 0 2.596212 1.840144 -0.001998 8 1 0 1.943327 1.058249 -1.516072 9 6 0 -0.729654 -1.092480 0.266192 10 1 0 -1.205334 -2.023620 -0.029743 11 1 0 -0.719035 -1.060892 1.350531 12 6 0 -1.522226 0.068571 -0.279047 13 1 0 -1.641181 0.081096 -1.349766 14 6 0 -2.045601 1.033531 0.446368 15 1 0 -2.595510 1.841134 0.002020 16 1 0 -1.942924 1.058972 1.516085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139236 0.000000 5 H 2.195333 2.522351 3.073451 1.077380 0.000000 6 C 2.506811 3.206072 2.638920 1.315787 2.072869 7 H 3.486732 4.107301 3.709636 2.091152 2.415741 8 H 2.768212 3.526470 2.453393 2.092935 3.043089 9 C 1.553001 2.159859 2.170794 2.533364 2.858482 10 H 2.159859 2.410631 2.524382 3.451073 3.799079 11 H 2.170794 2.524382 3.059852 2.728702 2.621724 12 C 2.533364 3.451073 2.728702 3.095209 3.558162 13 H 2.858482 3.799079 2.621724 3.558162 4.249893 14 C 3.567714 4.481757 3.906092 3.699979 3.913704 15 H 4.442252 5.420443 4.608277 4.491855 4.781865 16 H 3.866126 4.649856 4.449309 3.810480 3.719030 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074934 1.824839 0.000000 9 C 3.567714 4.442252 3.866126 0.000000 10 H 4.481757 5.420443 4.649856 1.086679 0.000000 11 H 3.906092 4.608277 4.449309 1.084851 1.751710 12 C 3.699979 4.491855 3.810480 1.507812 2.130689 13 H 3.913704 4.781865 3.719030 2.195333 2.522351 14 C 4.187853 4.732662 4.445597 2.506811 3.206072 15 H 4.732662 5.191724 4.849594 3.486732 4.107301 16 H 4.445597 4.849594 4.929191 2.768212 3.526470 11 12 13 14 15 11 H 0.000000 12 C 2.139236 0.000000 13 H 3.073451 1.077380 0.000000 14 C 2.638920 1.315787 2.072869 0.000000 15 H 3.709636 2.091152 2.415741 1.073344 0.000000 16 H 2.453393 2.092935 3.043089 1.074934 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4819674 2.2997364 1.8338779 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3808406680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691528839 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-15 1.59D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019669 0.000003940 0.000040305 2 1 -0.000015020 0.000030499 0.000003236 3 1 0.000010787 -0.000002992 0.000040643 4 6 0.000142730 0.000389801 -0.000095867 5 1 -0.000040343 0.000074938 -0.000325839 6 6 0.000073893 -0.000400090 -0.000051837 7 1 0.000015287 -0.000008180 -0.000031166 8 1 0.000055550 -0.000087965 0.000336018 9 6 -0.000019667 0.000003948 -0.000040305 10 1 0.000015032 0.000030493 -0.000003236 11 1 -0.000010788 -0.000002987 -0.000040643 12 6 -0.000142581 0.000389855 0.000095872 13 1 0.000040372 0.000074919 0.000325841 14 6 -0.000074046 -0.000400063 0.000051833 15 1 -0.000015290 -0.000008174 0.000031166 16 1 -0.000055583 -0.000087940 -0.000336020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400090 RMS 0.000157204 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.19651 # 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 0.730349 -1.089894 -0.262394 2 1 0 1.206050 -2.018154 0.042704 3 1 0 0.725508 -1.066346 -1.347014 4 6 0 1.519055 0.076284 0.277706 5 1 0 1.615241 0.108680 1.350275 6 6 0 2.066540 1.022286 -0.454919 7 1 0 2.614033 1.833712 -0.014596 8 1 0 1.987271 1.027491 -1.526938 9 6 0 -0.730764 -1.089618 0.262381 10 1 0 -1.206819 -2.017693 -0.042729 11 1 0 -0.725915 -1.066085 1.347001 12 6 0 -1.519026 0.076866 -0.277705 13 1 0 -1.615200 0.109313 -1.350273 14 6 0 -2.066150 1.023069 0.454932 15 1 0 -2.613333 1.834708 0.014618 16 1 0 -1.986879 1.028230 1.526950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 H 2.195522 2.529941 3.073708 1.077360 0.000000 6 C 2.506746 3.198804 2.637533 1.315827 2.072938 7 H 3.486709 4.101533 3.708396 2.091165 2.415821 8 H 2.768076 3.514262 2.451238 2.093027 3.043184 9 C 1.552495 2.159093 2.170581 2.534018 2.850119 10 H 2.159093 2.414381 2.517958 3.452218 3.798151 11 H 2.170581 2.517958 3.060122 2.736474 2.619370 12 C 2.534018 3.452218 2.736474 3.088433 3.531991 13 H 2.850119 3.798151 2.619370 3.531991 4.210548 14 C 3.577649 4.486230 3.925050 3.712345 3.897485 15 H 4.450870 5.425221 4.627961 4.498656 4.758571 16 H 3.882206 4.655989 4.472579 3.841664 3.721835 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.577649 4.450870 3.882206 0.000000 10 H 4.486230 5.425221 4.655989 1.086758 0.000000 11 H 3.925050 4.627961 4.472579 1.084887 1.751621 12 C 3.712345 4.498656 3.841664 1.507891 2.130697 13 H 3.897485 4.758571 3.721835 2.195522 2.529941 14 C 4.231660 4.773019 4.511989 2.506746 3.198804 15 H 4.773019 5.227448 4.918694 3.486709 4.101533 16 H 4.511989 4.918694 5.011995 2.768076 3.514262 11 12 13 14 15 11 H 0.000000 12 C 2.138933 0.000000 13 H 3.073708 1.077360 0.000000 14 C 2.637533 1.315827 2.072938 0.000000 15 H 3.708396 2.091165 2.415821 1.073334 0.000000 16 H 2.451238 2.093027 3.043184 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5324624 2.2749250 1.8234301 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2361071043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691578638 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.60D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016933 -0.000000179 0.000031452 2 1 -0.000015092 0.000029874 0.000000449 3 1 0.000009141 -0.000001700 0.000039831 4 6 0.000154622 0.000370294 -0.000099101 5 1 -0.000028335 0.000064015 -0.000328565 6 6 0.000027805 -0.000378164 -0.000027598 7 1 0.000012426 -0.000007870 -0.000029075 8 1 0.000039701 -0.000076311 0.000339983 9 6 -0.000016933 -0.000000172 -0.000031452 10 1 0.000015104 0.000029869 -0.000000449 11 1 -0.000009141 -0.000001696 -0.000039831 12 6 -0.000154481 0.000370352 0.000099106 13 1 0.000028360 0.000064000 0.000328566 14 6 -0.000027949 -0.000378153 0.000027594 15 1 -0.000012429 -0.000007866 0.000029074 16 1 -0.000039730 -0.000076292 -0.000339984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378164 RMS 0.000152256 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.51080 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00465 0.62855 4 -0.00964 0.94277 5 -0.01550 1.25698 6 -0.02165 1.57116 7 -0.02766 1.88532 8 -0.03323 2.19943 9 -0.03821 2.51344 10 -0.04254 2.82733 11 -0.04628 3.14122 12 -0.04953 3.45523 13 -0.05239 3.76938 14 -0.05490 4.08360 15 -0.05711 4.39786 16 -0.05907 4.71214 17 -0.06079 5.02642 18 -0.06230 5.34070 19 -0.06363 5.65499 20 -0.06480 5.96927 21 -0.06583 6.28355 22 -0.06674 6.59785 23 -0.06753 6.91215 24 -0.06823 7.22645 25 -0.06883 7.54077 26 -0.06936 7.85508 27 -0.06980 8.16939 28 -0.07018 8.48367 29 -0.07050 8.79792 30 -0.07077 9.11210 31 -0.07098 9.42622 32 -0.07117 9.74024 33 -0.07132 10.05423 34 -0.07145 10.36824 35 -0.07156 10.68234 36 -0.07167 10.99653 37 -0.07176 11.31077 38 -0.07185 11.62505 39 -0.07193 11.93934 40 -0.07201 12.25363 41 -0.07208 12.56792 42 -0.07215 12.88222 43 -0.07221 13.19651 44 -0.07226 13.51080 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730349 -1.089894 -0.262394 2 1 0 1.206050 -2.018154 0.042704 3 1 0 0.725508 -1.066346 -1.347014 4 6 0 1.519055 0.076284 0.277706 5 1 0 1.615241 0.108680 1.350275 6 6 0 2.066540 1.022286 -0.454919 7 1 0 2.614033 1.833712 -0.014596 8 1 0 1.987271 1.027491 -1.526938 9 6 0 -0.730764 -1.089618 0.262381 10 1 0 -1.206819 -2.017693 -0.042729 11 1 0 -0.725915 -1.066085 1.347001 12 6 0 -1.519026 0.076866 -0.277705 13 1 0 -1.615200 0.109313 -1.350273 14 6 0 -2.066150 1.023069 0.454932 15 1 0 -2.613333 1.834708 0.014618 16 1 0 -1.986879 1.028230 1.526950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 H 2.195522 2.529941 3.073708 1.077360 0.000000 6 C 2.506746 3.198804 2.637533 1.315827 2.072938 7 H 3.486709 4.101533 3.708396 2.091165 2.415821 8 H 2.768076 3.514262 2.451238 2.093027 3.043184 9 C 1.552495 2.159093 2.170581 2.534018 2.850119 10 H 2.159093 2.414381 2.517958 3.452218 3.798151 11 H 2.170581 2.517958 3.060122 2.736474 2.619370 12 C 2.534018 3.452218 2.736474 3.088433 3.531991 13 H 2.850119 3.798151 2.619370 3.531991 4.210548 14 C 3.577649 4.486230 3.925050 3.712345 3.897485 15 H 4.450870 5.425221 4.627961 4.498656 4.758571 16 H 3.882206 4.655989 4.472579 3.841664 3.721835 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.577649 4.450870 3.882206 0.000000 10 H 4.486230 5.425221 4.655989 1.086758 0.000000 11 H 3.925050 4.627961 4.472579 1.084887 1.751621 12 C 3.712345 4.498656 3.841664 1.507891 2.130697 13 H 3.897485 4.758571 3.721835 2.195522 2.529941 14 C 4.231660 4.773019 4.511989 2.506746 3.198804 15 H 4.773019 5.227448 4.918694 3.486709 4.101533 16 H 4.511989 4.918694 5.011995 2.768076 3.514262 11 12 13 14 15 11 H 0.000000 12 C 2.138933 0.000000 13 H 3.073708 1.077360 0.000000 14 C 2.637533 1.315827 2.072938 0.000000 15 H 3.708396 2.091165 2.415821 1.073334 0.000000 16 H 2.451238 2.093027 3.043184 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5324624 2.2749250 1.8234301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268846 -0.041344 -0.078620 2 H 0.387635 0.504489 -0.023300 -0.048454 -0.000442 0.000915 3 H 0.391173 -0.023300 0.500304 -0.049949 0.002264 0.001886 4 C 0.268846 -0.048454 -0.049949 5.267898 0.398272 0.548311 5 H -0.041344 -0.000442 0.002264 0.398272 0.462424 -0.040426 6 C -0.078620 0.000915 0.001886 0.548311 -0.040426 5.185860 7 H 0.002621 -0.000063 0.000054 -0.051179 -0.002170 0.396277 8 H -0.002003 0.000067 0.002350 -0.054758 0.002328 0.399826 9 C 0.246643 -0.044728 -0.041275 -0.091710 -0.000211 0.000742 10 H -0.044728 -0.001539 -0.000989 0.003914 -0.000032 -0.000048 11 H -0.041275 -0.000989 0.002894 -0.001502 0.001932 0.000118 12 C -0.091710 0.003914 -0.001502 0.001074 0.000144 0.000819 13 H -0.000211 -0.000032 0.001932 0.000144 0.000013 0.000025 14 C 0.000742 -0.000048 0.000118 0.000819 0.000025 -0.000011 15 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000009 16 H -0.000006 0.000000 0.000006 0.000060 0.000032 0.000002 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246643 -0.044728 -0.041275 -0.091710 2 H -0.000063 0.000067 -0.044728 -0.001539 -0.000989 0.003914 3 H 0.000054 0.002350 -0.041275 -0.000989 0.002894 -0.001502 4 C -0.051179 -0.054758 -0.091710 0.003914 -0.001502 0.001074 5 H -0.002170 0.002328 -0.000211 -0.000032 0.001932 0.000144 6 C 0.396277 0.399826 0.000742 -0.000048 0.000118 0.000819 7 H 0.467700 -0.021811 -0.000071 0.000001 0.000000 0.000007 8 H -0.021811 0.471515 -0.000006 0.000000 0.000006 0.000060 9 C -0.000071 -0.000006 5.459647 0.387635 0.391173 0.268846 10 H 0.000001 0.000000 0.387635 0.504489 -0.023300 -0.048454 11 H 0.000000 0.000006 0.391173 -0.023300 0.500304 -0.049949 12 C 0.000007 0.000060 0.268846 -0.048454 -0.049949 5.267898 13 H 0.000000 0.000032 -0.041344 -0.000442 0.002264 0.398272 14 C 0.000009 0.000002 -0.078620 0.000915 0.001886 0.548311 15 H 0.000000 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000000 -0.002003 0.000067 0.002350 -0.054758 13 14 15 16 1 C -0.000211 0.000742 -0.000071 -0.000006 2 H -0.000032 -0.000048 0.000001 0.000000 3 H 0.001932 0.000118 0.000000 0.000006 4 C 0.000144 0.000819 0.000007 0.000060 5 H 0.000013 0.000025 0.000000 0.000032 6 C 0.000025 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000032 0.000002 0.000000 0.000000 9 C -0.041344 -0.078620 0.002621 -0.002003 10 H -0.000442 0.000915 -0.000063 0.000067 11 H 0.002264 0.001886 0.000054 0.002350 12 C 0.398272 0.548311 -0.051179 -0.054758 13 H 0.462424 -0.040426 -0.002170 0.002328 14 C -0.040426 5.185860 0.396277 0.399826 15 H -0.002170 0.396277 0.467700 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471515 Mulliken atomic charges: 1 1 C -0.457339 2 H 0.222573 3 H 0.214034 4 C -0.191793 5 H 0.217191 6 C -0.415684 7 H 0.208624 8 H 0.202393 9 C -0.457339 10 H 0.222573 11 H 0.214034 12 C -0.191793 13 H 0.217191 14 C -0.415684 15 H 0.208624 16 H 0.202393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025398 6 C -0.004667 9 C -0.020731 12 C 0.025398 14 C -0.004667 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098509 2 H -0.041563 3 H -0.019437 4 C 0.010914 5 H 0.012440 6 C -0.129362 7 H 0.033175 8 H 0.035323 9 C 0.098510 10 H -0.041563 11 H -0.019437 12 C 0.010914 13 H 0.012440 14 C -0.129362 15 H 0.033175 16 H 0.035323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037510 2 H 0.000000 3 H 0.000000 4 C 0.023354 5 H 0.000000 6 C -0.060864 7 H 0.000000 8 H 0.000000 9 C 0.037510 10 H 0.000000 11 H 0.000000 12 C 0.023354 13 H 0.000000 14 C -0.060864 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1939 ZZ= -36.3211 XY= 0.0007 XZ= 0.5895 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6270 ZZ= 2.4998 XY= 0.0007 XZ= 0.5895 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0044 YYY= -0.6040 ZZZ= 0.0000 XYY= -0.0030 XXY= 7.6807 XXZ= -0.0003 XZZ= 0.0002 YZZ= 1.1673 YYZ= 0.0003 XYZ= -0.9354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1475 YYYY= -258.8034 ZZZZ= -99.8260 XXXY= 0.0541 XXXZ= 38.0310 YYYX= 0.0258 YYYZ= -0.0070 ZZZX= 28.6867 ZZZY= -0.0060 XXYY= -131.7629 XXZZ= -117.7526 YYZZ= -63.0269 XXYZ= -0.0029 YYXZ= 11.5315 ZZXY= 0.0104 N-N= 2.192361071043D+02 E-N=-9.767335204156D+02 KE= 2.312753317780D+02 Exact polarizability: 49.836 0.002 62.048 -6.365 0.001 55.822 Approx polarizability: 36.610 0.003 52.557 -4.469 0.001 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016933 -0.000000179 0.000031452 2 1 -0.000015092 0.000029874 0.000000449 3 1 0.000009141 -0.000001700 0.000039831 4 6 0.000154622 0.000370294 -0.000099101 5 1 -0.000028335 0.000064015 -0.000328565 6 6 0.000027805 -0.000378164 -0.000027598 7 1 0.000012426 -0.000007870 -0.000029075 8 1 0.000039701 -0.000076311 0.000339983 9 6 -0.000016933 -0.000000172 -0.000031452 10 1 0.000015104 0.000029869 -0.000000449 11 1 -0.000009141 -0.000001696 -0.000039831 12 6 -0.000154481 0.000370352 0.000099106 13 1 0.000028360 0.000064000 0.000328566 14 6 -0.000027949 -0.000378153 0.000027594 15 1 -0.000012429 -0.000007866 0.000029074 16 1 -0.000039730 -0.000076292 -0.000339984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378164 RMS 0.000152256 This type of calculation cannot be archived. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 21 minutes 52.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 4 13:24:01 2012.