Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70746/Gau-15000.inp -scrdir=/home/scan-user-1/run/70746/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15001. 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 31-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3756088.cx1b/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=75,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=75,44=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=75,44=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=75,44=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 -0.97648 -1.20648 -0.25673 C -1.41261 -0.00035 0.27736 H -1.30025 -2.12604 0.1986 H -0.82193 -1.27847 -1.31734 H -1.80323 -0.00048 1.27982 C -0.97709 1.20602 -0.2567 H -1.30143 2.12539 0.19863 H -0.82256 1.27814 -1.3173 C 0.97709 -1.20601 0.25672 C 1.41261 0.00034 -0.27736 H 1.30141 -2.12539 -0.19859 H 0.82256 -1.27812 1.31732 H 1.80324 0.00045 -1.27982 C 0.97649 1.20649 0.25671 H 1.30027 2.12603 -0.19864 H 0.82193 1.27849 1.31731 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 = 75 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 -0.976483 -1.206482 -0.256733 2 6 0 -1.412608 -0.000349 0.277364 3 1 0 -1.300253 -2.126042 0.198601 4 1 0 -0.821932 -1.278469 -1.317337 5 1 0 -1.803235 -0.000480 1.279824 6 6 0 -0.977094 1.206018 -0.256696 7 1 0 -1.301426 2.125386 0.198627 8 1 0 -0.822564 1.278137 -1.317302 9 6 0 0.977087 -1.206014 0.256716 10 6 0 1.412609 0.000342 -0.277363 11 1 0 1.301413 -2.125394 -0.198590 12 1 0 0.822558 -1.278117 1.317324 13 1 0 1.803241 0.000447 -1.279821 14 6 0 0.976489 1.206486 0.256712 15 1 0 1.300268 2.126035 -0.198638 16 1 0 0.821933 1.278490 1.317314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389324 0.000000 3 H 1.075986 2.130117 0.000000 4 H 1.074221 2.127337 1.801455 0.000000 5 H 2.121076 1.075879 2.437221 3.056380 0.000000 6 C 2.412500 1.389321 3.378513 2.705866 2.121094 7 H 3.378503 2.130096 4.251428 3.756899 2.437233 8 H 2.705888 2.127355 3.756938 2.556607 3.056410 9 C 2.019918 2.676696 2.456850 2.391520 3.198476 10 C 2.676679 2.879162 3.479608 2.776703 3.573021 11 H 2.456948 3.479692 2.631811 2.545088 4.042252 12 H 2.391513 2.776720 2.544964 3.105767 2.920368 13 H 3.198477 3.573025 4.042198 2.920371 4.422493 14 C 3.146449 2.676689 4.036419 3.447746 3.198498 15 H 4.036414 3.479624 5.000067 4.164837 4.042232 16 H 3.447754 2.776706 4.164857 4.022651 2.920389 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074227 1.801438 0.000000 9 C 3.146477 4.036486 3.447794 0.000000 10 C 2.676707 3.479707 2.776730 1.389322 0.000000 11 H 4.036493 5.000168 4.164952 1.075988 2.130100 12 H 3.447784 4.164928 4.022700 1.074229 2.127357 13 H 3.198507 4.042293 2.920402 2.121090 1.075879 14 C 2.019920 2.456959 2.391495 2.412500 1.389323 15 H 2.456864 2.631849 2.544947 3.378511 2.130114 16 H 2.391497 2.545063 3.105732 2.705864 2.127335 11 12 13 14 15 11 H 0.000000 12 H 1.801436 0.000000 13 H 2.437230 3.056408 0.000000 14 C 3.378505 2.705891 2.121081 0.000000 15 H 4.251429 3.756940 2.437224 1.075986 0.000000 16 H 3.756899 2.556607 3.056382 1.074220 1.801457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904707 4.0347703 2.4718526 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 231.7682430255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321979 A.U. after 10 cycles Convg = 0.5294D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 2.26D-08. Inverted reduced A of dimension 316 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 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -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 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48840 1.61255 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77694 1.95875 2.00077 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373458 0.438452 0.387647 0.397046 -0.042445 -0.112801 2 C 0.438452 5.303549 -0.044478 -0.049702 0.407689 0.438454 3 H 0.387647 -0.044478 0.471733 -0.024074 -0.002382 0.003386 4 H 0.397046 -0.049702 -0.024074 0.474415 0.002277 0.000550 5 H -0.042445 0.407689 -0.002382 0.002277 0.468946 -0.042442 6 C -0.112801 0.438454 0.003386 0.000550 -0.042442 5.373448 7 H 0.003386 -0.044481 -0.000062 -0.000042 -0.002382 0.387649 8 H 0.000550 -0.049699 -0.000042 0.001855 0.002277 0.397044 9 C 0.093276 -0.055846 -0.010563 -0.021048 0.000219 -0.018449 10 C -0.055851 -0.052679 0.001084 -0.006385 0.000011 -0.055845 11 H -0.010560 0.001084 -0.000291 -0.000567 -0.000017 0.000187 12 H -0.021051 -0.006385 -0.000567 0.000964 0.000402 0.000462 13 H 0.000218 0.000011 -0.000017 0.000402 0.000004 0.000219 14 C -0.018451 -0.055849 0.000187 0.000461 0.000218 0.093271 15 H 0.000187 0.001084 0.000000 -0.000011 -0.000017 -0.010563 16 H 0.000462 -0.006386 -0.000011 -0.000005 0.000402 -0.021050 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093276 -0.055851 -0.010560 -0.021051 2 C -0.044481 -0.049699 -0.055846 -0.052679 0.001084 -0.006385 3 H -0.000062 -0.000042 -0.010563 0.001084 -0.000291 -0.000567 4 H -0.000042 0.001855 -0.021048 -0.006385 -0.000567 0.000964 5 H -0.002382 0.002277 0.000219 0.000011 -0.000017 0.000402 6 C 0.387649 0.397044 -0.018449 -0.055845 0.000187 0.000462 7 H 0.471739 -0.024077 0.000187 0.001084 0.000000 -0.000011 8 H -0.024077 0.474420 0.000462 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000462 5.373448 0.438451 0.387648 0.397044 10 C 0.001084 -0.006385 0.438451 5.303549 -0.044480 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.044480 0.471739 -0.024077 12 H -0.000011 -0.000005 0.397044 -0.049699 -0.024077 0.474421 13 H -0.000017 0.000401 -0.042443 0.407689 -0.002382 0.002277 14 C -0.010559 -0.021051 -0.112800 0.438455 0.003386 0.000550 15 H -0.000291 -0.000567 0.003386 -0.044479 -0.000062 -0.000042 16 H -0.000567 0.000964 0.000551 -0.049702 -0.000042 0.001855 13 14 15 16 1 C 0.000218 -0.018451 0.000187 0.000462 2 C 0.000011 -0.055849 0.001084 -0.006386 3 H -0.000017 0.000187 0.000000 -0.000011 4 H 0.000402 0.000461 -0.000011 -0.000005 5 H 0.000004 0.000218 -0.000017 0.000402 6 C 0.000219 0.093271 -0.010563 -0.021050 7 H -0.000017 -0.010559 -0.000291 -0.000567 8 H 0.000401 -0.021051 -0.000567 0.000964 9 C -0.042443 -0.112800 0.003386 0.000551 10 C 0.407689 0.438455 -0.044479 -0.049702 11 H -0.002382 0.003386 -0.000062 -0.000042 12 H 0.002277 0.000550 -0.000042 0.001855 13 H 0.468946 -0.042444 -0.002382 0.002277 14 C -0.042444 5.373458 0.387648 0.397046 15 H -0.002382 0.387648 0.471733 -0.024074 16 H 0.002277 0.397046 -0.024074 0.474414 Mulliken atomic charges: 1 1 C -0.433524 2 C -0.224817 3 H 0.218450 4 H 0.223865 5 H 0.207240 6 C -0.433522 7 H 0.218444 8 H 0.223864 9 C -0.433520 10 C -0.224817 11 H 0.218445 12 H 0.223862 13 H 0.207240 14 C -0.433525 15 H 0.218449 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008791 2 C -0.017577 6 C 0.008786 9 C 0.008787 10 C -0.017577 14 C 0.008790 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084213 2 C -0.212641 3 H 0.018084 4 H -0.009714 5 H 0.027450 6 C 0.084255 7 H 0.018073 8 H -0.009719 9 C 0.084258 10 C -0.212640 11 H 0.018073 12 H -0.009721 13 H 0.027450 14 C 0.084210 15 H 0.018084 16 H -0.009713 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092582 2 C -0.185191 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092609 7 H 0.000000 8 H 0.000000 9 C 0.092610 10 C -0.185191 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092581 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= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3854 YY= -35.6399 ZZ= -36.8778 XY= -0.0025 XZ= -2.0264 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4177 YY= 3.3278 ZZ= 2.0899 XY= -0.0025 XZ= -2.0264 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6201 YYYY= -308.2497 ZZZZ= -86.4870 XXXY= -0.0174 XXXZ= -13.2128 YYYX= -0.0061 YYYZ= -0.0045 ZZZX= -2.6612 ZZZY= -0.0011 XXYY= -111.4662 XXZZ= -73.4693 YYZZ= -68.8284 XXYZ= -0.0014 YYXZ= -4.0316 ZZXY= -0.0004 N-N= 2.317682430255D+02 E-N=-1.001876740024D+03 KE= 2.312270718543D+02 Exact polarizability: 64.169 -0.003 70.929 -5.817 -0.002 49.760 Approx polarizability: 63.903 -0.002 69.178 -7.409 -0.002 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031902 0.000033715 -0.000066238 2 6 0.000178939 -0.000006842 0.000104361 3 1 0.000018752 -0.000011430 0.000004399 4 1 -0.000048772 0.000000272 -0.000026944 5 1 -0.000093402 0.000002860 -0.000042261 6 6 -0.000041208 -0.000034485 -0.000073736 7 1 0.000028124 0.000013148 0.000008745 8 1 -0.000050781 -0.000005181 -0.000023069 9 6 0.000039724 0.000032939 0.000072523 10 6 -0.000178811 0.000006904 -0.000104224 11 1 -0.000027291 -0.000012460 -0.000008831 12 1 0.000049563 0.000005546 0.000022104 13 1 0.000093236 -0.000001788 0.000042189 14 6 0.000033322 -0.000035359 0.000067520 15 1 -0.000019663 0.000012131 -0.000004411 16 1 0.000050170 0.000000027 0.000027873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178939 RMS 0.000056297 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 -0.999261 -1.203003 -0.259950 2 6 0 -1.412607 -0.007289 0.277364 3 1 0 -1.300144 -2.127158 0.200796 4 1 0 -0.811404 -1.276079 -1.314522 5 1 0 -1.803231 -0.003361 1.279825 6 6 0 -0.954319 1.209507 -0.253480 7 1 0 -1.301528 2.124269 0.196432 8 1 0 -0.833094 1.280520 -1.320119 9 6 0 0.999863 -1.202524 0.259933 10 6 0 1.412610 -0.006598 -0.277363 11 1 0 1.301310 -2.126511 -0.200785 12 1 0 0.812029 -1.275735 1.314507 13 1 0 1.803243 -0.002434 -1.279820 14 6 0 0.953712 1.209965 0.253496 15 1 0 1.300376 2.124919 -0.196442 16 1 0 0.832463 1.280880 1.320131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374515 0.000000 3 H 1.075584 2.124230 0.000000 4 H 1.073663 2.122586 1.805378 0.000000 5 H 2.111022 1.075887 2.434731 3.055187 0.000000 6 C 2.412937 1.404428 3.385159 2.706358 2.131367 7 H 3.372001 2.135985 4.251430 3.753075 2.439725 8 H 2.705449 2.132191 3.760796 2.556697 3.057650 9 C 2.065617 2.692378 2.479613 2.401043 3.214888 10 C 2.692361 2.879162 3.476269 2.762882 3.573021 11 H 2.479717 3.476359 2.632268 2.535193 4.042047 12 H 2.401036 2.762901 2.535064 3.089875 2.908560 13 H 3.214892 3.573029 4.041991 2.908566 4.422493 14 C 3.146449 2.661154 4.027286 3.428517 3.182177 15 H 4.045667 3.482970 5.000066 4.156501 4.042439 16 H 3.467209 2.790534 4.173206 4.022652 2.932197 6 7 8 9 10 6 C 0.000000 7 H 1.076923 0.000000 8 H 1.075852 1.797573 0.000000 9 C 3.146477 4.045737 3.467247 0.000000 10 C 2.661172 3.483048 2.790556 1.374513 0.000000 11 H 4.027363 5.000168 4.173302 1.075585 2.124213 12 H 3.428556 4.156590 4.022701 1.073670 2.122606 13 H 3.182189 4.042498 2.932213 2.111037 1.075886 14 C 1.974235 2.434197 2.381999 2.412939 1.404430 15 H 2.434107 2.631397 2.554869 3.372011 2.136003 16 H 2.382002 2.554980 3.121698 2.705427 2.132172 11 12 13 14 15 11 H 0.000000 12 H 1.805361 0.000000 13 H 2.434739 3.055214 0.000000 14 C 3.385154 2.706386 2.131355 0.000000 15 H 4.251432 3.753118 2.439716 1.076921 0.000000 16 H 3.760759 2.556702 3.057622 1.075844 1.797592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903771 4.0339367 2.4715238 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 231.7670733574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620547881 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. 26 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= 1.71D-14 2.28D-08. Inverted reduced A of dimension 317 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 -0.012588901 0.001257441 -0.002258445 2 6 0.000120470 -0.003562217 0.000456284 3 1 -0.000039289 0.000078824 0.000016170 4 1 0.000443662 0.000160113 0.000470990 5 1 -0.000143169 -0.000130636 -0.000057054 6 6 0.012641277 0.002307917 0.001468850 7 1 0.000032530 -0.000180632 -0.000158468 8 1 -0.000449802 0.000061355 0.000228998 9 6 0.012596047 0.001262592 0.002264715 10 6 -0.000119081 -0.003548591 -0.000456169 11 1 0.000030993 0.000077710 -0.000020626 12 1 -0.000442946 0.000165030 -0.000475831 13 1 0.000143282 -0.000135236 0.000057091 14 6 -0.012650541 0.002301180 -0.001475060 15 1 -0.000023759 -0.000181687 0.000162803 16 1 0.000449227 0.000066839 -0.000224249 ------------------------------------------------------------------- Cartesian Forces: Max 0.012650541 RMS 0.003798827 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022123 -1.200299 -0.263398 2 6 0 -1.412419 -0.013809 0.277924 3 1 0 -1.302472 -2.128079 0.201822 4 1 0 -0.800478 -1.273309 -1.310530 5 1 0 -1.805859 -0.006009 1.279200 6 6 0 -0.931472 1.213335 -0.250199 7 1 0 -1.301771 2.122941 0.193813 8 1 0 -0.841472 1.282380 -1.321262 9 6 0 1.022727 -1.199804 0.263383 10 6 0 1.412425 -0.013110 -0.277924 11 1 0 1.303550 -2.127437 -0.201847 12 1 0 0.801114 -1.272940 1.310512 13 1 0 1.805869 -0.005101 -1.279196 14 6 0 0.930860 1.213787 0.250213 15 1 0 1.300708 2.123583 -0.193787 16 1 0 0.840828 1.282774 1.321277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361294 0.000000 3 H 1.075081 2.118494 0.000000 4 H 1.072820 2.117545 1.808269 0.000000 5 H 2.102422 1.075829 2.432555 3.053447 0.000000 6 C 2.415372 1.419897 3.392199 2.706448 2.142525 7 H 3.366180 2.141265 4.251027 3.748180 2.442253 8 H 2.704701 2.136231 3.763447 2.556041 3.058168 9 C 2.111613 2.708641 2.504403 2.409706 3.233872 10 C 2.708626 2.879012 3.474754 2.747967 3.575197 11 H 2.504422 3.474779 2.637101 2.526984 4.045044 12 H 2.409702 2.747977 2.526961 3.071638 2.898690 13 H 3.233865 3.575203 4.045026 2.898686 4.426055 14 C 3.147340 2.645508 4.019724 3.408680 3.168018 15 H 4.055685 3.485974 5.000968 4.147406 4.044207 16 H 3.485317 2.801220 4.181009 4.019186 2.944093 6 7 8 9 10 6 C 0.000000 7 H 1.077799 0.000000 8 H 1.077052 1.792726 0.000000 9 C 3.147364 4.055708 3.485337 0.000000 10 C 2.645522 3.485987 2.801232 1.361294 0.000000 11 H 4.019753 5.000995 4.181036 1.075083 2.118495 12 H 3.408700 4.147427 4.019201 1.072819 2.117546 13 H 3.168036 4.044223 2.944111 2.102421 1.075829 14 C 1.928390 2.411302 2.369683 2.415375 1.419898 15 H 2.411298 2.631184 2.562763 3.366182 2.141265 16 H 2.369684 2.562769 3.132593 2.704704 2.136230 11 12 13 14 15 11 H 0.000000 12 H 1.808269 0.000000 13 H 2.432554 3.053447 0.000000 14 C 3.392202 2.706451 2.142527 0.000000 15 H 4.251029 3.748183 2.442252 1.077800 0.000000 16 H 3.763450 2.556045 3.058167 1.077052 1.792726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881559 4.0313611 2.4697218 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 231.7495766339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623968466 A.U. after 10 cycles Convg = 0.7558D-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. 24 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= 2.17D-14 2.42D-08. Inverted reduced A of dimension 315 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 -0.022715436 0.001870767 -0.003948687 2 6 -0.000001369 -0.005629350 0.000715493 3 1 -0.000352681 0.000020786 -0.000007870 4 1 0.000828969 0.000257643 0.000667683 5 1 -0.000170010 -0.000212652 -0.000038166 6 6 0.022868186 0.003809156 0.003326908 7 1 0.000085967 -0.000249240 -0.000248634 8 1 -0.000531901 0.000130763 0.000228663 9 6 0.022714138 0.001882660 0.003947951 10 6 0.000004026 -0.005628336 -0.000715062 11 1 0.000351665 0.000021921 0.000008046 12 1 -0.000829088 0.000257358 -0.000667299 13 1 0.000169921 -0.000212467 0.000038008 14 6 -0.022868040 0.003800169 -0.003327910 15 1 -0.000085837 -0.000250218 0.000249296 16 1 0.000531488 0.000131040 -0.000228419 ------------------------------------------------------------------- Cartesian Forces: Max 0.022868186 RMS 0.006824127 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045089 -1.198370 -0.267100 2 6 0 -1.412351 -0.019389 0.278625 3 1 0 -1.308338 -2.128915 0.201684 4 1 0 -0.790226 -1.270679 -1.305960 5 1 0 -1.808394 -0.008162 1.278785 6 6 0 -0.908408 1.217006 -0.246553 7 1 0 -1.300633 2.121407 0.191470 8 1 0 -0.846759 1.284019 -1.320968 9 6 0 1.045692 -1.197862 0.267085 10 6 0 1.412360 -0.018689 -0.278624 11 1 0 1.309410 -2.128269 -0.201711 12 1 0 0.790861 -1.270313 1.305943 13 1 0 1.808402 -0.007252 -1.278782 14 6 0 0.907796 1.217447 0.246567 15 1 0 1.299573 2.122049 -0.191442 16 1 0 0.846113 1.284415 1.320984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350071 0.000000 3 H 1.074697 2.113490 0.000000 4 H 1.072107 2.112741 1.810525 0.000000 5 H 2.094991 1.075777 2.430595 3.051479 0.000000 6 C 2.419327 1.434727 3.399419 2.706453 2.153524 7 H 3.361028 2.145480 4.250342 3.742868 2.444410 8 H 2.704113 2.139501 3.765587 2.555367 3.058298 9 C 2.157943 2.725969 2.532310 2.418754 3.253418 10 C 2.725956 2.879152 3.476485 2.733913 3.577553 11 H 2.532322 3.476503 2.648647 2.522558 4.050607 12 H 2.418751 2.733923 2.522543 3.053175 2.889617 13 H 3.253410 3.577557 4.050593 2.889612 4.429713 14 C 3.148616 2.629424 4.013901 3.388863 3.153613 15 H 4.065507 3.487298 5.002643 4.137634 4.044604 16 H 3.501839 2.808393 4.188712 4.013346 2.952785 6 7 8 9 10 6 C 0.000000 7 H 1.078724 0.000000 8 H 1.078268 1.787370 0.000000 9 C 3.148638 4.065527 3.501859 0.000000 10 C 2.629436 3.487310 2.808407 1.350072 0.000000 11 H 4.013924 5.002665 4.188736 1.074697 2.113490 12 H 3.388881 4.137652 4.013362 1.072107 2.112742 13 H 3.153627 4.044617 2.952802 2.094991 1.075777 14 C 1.881957 2.386909 2.353733 2.419330 1.434728 15 H 2.386906 2.628249 2.566099 3.361029 2.145479 16 H 2.353732 2.566101 3.137790 2.704114 2.139500 11 12 13 14 15 11 H 0.000000 12 H 1.810526 0.000000 13 H 2.430594 3.051478 0.000000 14 C 3.399421 2.706456 2.153525 0.000000 15 H 4.250341 3.742869 2.444409 1.078724 0.000000 16 H 3.765588 2.555370 3.058298 1.078267 1.787369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848314 4.0272221 2.4668197 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 231.7265084194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628960587 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= 7.70D-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 9.11D-06. 26 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= 2.62D-14 2.50D-08. Inverted reduced A of dimension 317 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 -0.029264785 0.001580176 -0.005345430 2 6 0.000097580 -0.006008226 0.001182709 3 1 -0.000881738 -0.000032904 -0.000126558 4 1 0.000919032 0.000294146 0.000776805 5 1 -0.000318470 -0.000202491 -0.000059766 6 6 0.029338475 0.004491961 0.004753932 7 1 0.000286796 -0.000272016 -0.000263612 8 1 -0.000356143 0.000147616 0.000299897 9 6 0.029263078 0.001595678 0.005345441 10 6 -0.000094817 -0.006007492 -0.001182773 11 1 0.000881461 -0.000032360 0.000126466 12 1 -0.000919117 0.000293751 -0.000776753 13 1 0.000318456 -0.000202265 0.000059722 14 6 -0.029339454 0.004478679 -0.004753973 15 1 -0.000286353 -0.000272101 0.000263743 16 1 0.000355996 0.000147849 -0.000299851 ------------------------------------------------------------------- Cartesian Forces: Max 0.029339454 RMS 0.008735482 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94283 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068238 -1.197211 -0.271155 2 6 0 -1.412200 -0.023862 0.279576 3 1 0 -1.318743 -2.129732 0.200067 4 1 0 -0.781770 -1.268358 -1.301233 5 1 0 -1.811878 -0.009550 1.278197 6 6 0 -0.885358 1.220330 -0.242585 7 1 0 -1.297384 2.119856 0.189558 8 1 0 -0.848799 1.285318 -1.319435 9 6 0 1.068839 -1.196691 0.271140 10 6 0 1.412211 -0.023162 -0.279575 11 1 0 1.319813 -2.129080 -0.200095 12 1 0 0.782404 -1.267997 1.301216 13 1 0 1.811886 -0.008637 -1.278194 14 6 0 0.884744 1.220761 0.242599 15 1 0 1.296327 2.120496 -0.189530 16 1 0 0.848151 1.285716 1.319450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341030 0.000000 3 H 1.074430 2.109442 0.000000 4 H 1.071534 2.108357 1.812238 0.000000 5 H 2.089027 1.075729 2.429140 3.049456 0.000000 6 C 2.424617 1.448527 3.406858 2.706481 2.164214 7 H 3.356739 2.148677 4.249654 3.737420 2.446263 8 H 2.703700 2.142010 3.767267 2.554621 3.058086 9 C 2.204809 2.744295 2.564403 2.429454 3.274447 10 C 2.744283 2.879226 3.482212 2.721736 3.580725 11 H 2.564413 3.482229 2.668727 2.523885 4.060203 12 H 2.429452 2.721747 2.523872 3.036343 2.883491 13 H 3.274439 3.580728 4.060190 2.883484 4.434727 14 C 3.150345 2.612739 4.010358 3.369926 3.139729 15 H 4.074924 3.486323 5.005478 4.127796 4.043792 16 H 3.516745 2.811676 4.196872 4.005985 2.958914 6 7 8 9 10 6 C 0.000000 7 H 1.079657 0.000000 8 H 1.079428 1.781780 0.000000 9 C 3.150364 4.074942 3.516765 0.000000 10 C 2.612750 3.486332 2.811689 1.341030 0.000000 11 H 4.010378 5.005497 4.196893 1.074430 2.109442 12 H 3.369944 4.127813 4.006001 1.071534 2.108357 13 H 3.139741 4.043802 2.958930 2.089026 1.075729 14 C 1.835392 2.360692 2.334371 2.424620 1.448527 15 H 2.360691 2.621267 2.564327 3.356739 2.148676 16 H 2.334370 2.564325 3.137412 2.703701 2.142009 11 12 13 14 15 11 H 0.000000 12 H 1.812238 0.000000 13 H 2.429138 3.049455 0.000000 14 C 3.406860 2.706485 2.164214 0.000000 15 H 4.249654 3.737422 2.446262 1.079657 0.000000 16 H 3.767268 2.554624 3.058086 1.079428 1.781780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806377 4.0209531 2.4627853 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 231.6928681118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634825898 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. 25 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= 2.87D-14 2.51D-08. Inverted reduced A of dimension 316 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 -0.032455893 0.000848169 -0.006278748 2 6 0.000270527 -0.005137274 0.001605207 3 1 -0.001563738 -0.000068038 -0.000311070 4 1 0.000771344 0.000260119 0.000795805 5 1 -0.000464721 -0.000111955 -0.000087616 6 6 0.031994370 0.004345681 0.005673747 7 1 0.000570599 -0.000261587 -0.000221098 8 1 -0.000003129 0.000123281 0.000399188 9 6 0.032454647 0.000865089 0.006278716 10 6 -0.000268229 -0.005136797 -0.001605300 11 1 0.001563631 -0.000067188 0.000311024 12 1 -0.000771468 0.000259790 -0.000795774 13 1 0.000464674 -0.000111674 0.000087579 14 6 -0.031995391 0.004330871 -0.005673669 15 1 -0.000570293 -0.000261817 0.000221172 16 1 0.000003068 0.000123332 -0.000399165 ------------------------------------------------------------------- Cartesian Forces: Max 0.032455893 RMS 0.009578447 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091630 -1.196710 -0.275546 2 6 0 -1.411926 -0.027209 0.280746 3 1 0 -1.334625 -2.130479 0.196769 4 1 0 -0.775699 -1.266621 -1.296602 5 1 0 -1.816332 -0.009919 1.277378 6 6 0 -0.862655 1.223169 -0.238362 7 1 0 -1.291787 2.118418 0.188174 8 1 0 -0.847530 1.286214 -1.316873 9 6 0 1.092231 -1.196178 0.275531 10 6 0 1.411938 -0.026509 -0.280745 11 1 0 1.335695 -2.129818 -0.196796 12 1 0 0.776332 -1.266262 1.296585 13 1 0 1.816340 -0.009003 -1.277376 14 6 0 0.862041 1.223589 0.238376 15 1 0 1.290732 2.119056 -0.188145 16 1 0 0.846882 1.286612 1.316888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334084 0.000000 3 H 1.074268 2.106364 0.000000 4 H 1.071100 2.104507 1.813506 0.000000 5 H 2.084524 1.075695 2.428278 3.047555 0.000000 6 C 2.430973 1.461033 3.414535 2.706749 2.174275 7 H 3.353382 2.150981 4.249121 3.732210 2.447719 8 H 2.703490 2.143830 3.768576 2.553926 3.057560 9 C 2.252318 2.763570 2.601683 2.442484 3.297067 10 C 2.763558 2.879146 3.492610 2.712121 3.584655 11 H 2.601692 3.492625 2.699168 2.532325 4.074610 12 H 2.442482 2.712131 2.532313 3.022155 2.881089 13 H 3.297060 3.584658 4.074597 2.881083 4.441067 14 C 3.152586 2.595615 4.009594 3.352536 3.126460 15 H 4.083821 3.482911 5.009911 4.118449 4.041551 16 H 3.529953 2.811037 4.205966 3.997762 2.962307 6 7 8 9 10 6 C 0.000000 7 H 1.080535 0.000000 8 H 1.080458 1.776258 0.000000 9 C 3.152603 4.083836 3.529971 0.000000 10 C 2.595624 3.482919 2.811050 1.334085 0.000000 11 H 4.009613 5.009927 4.205986 1.074268 2.106364 12 H 3.352552 4.118464 3.997778 1.071100 2.104508 13 H 3.126469 4.041560 2.962322 2.084523 1.075695 14 C 1.789373 2.332855 2.312002 2.430976 1.461034 15 H 2.332854 2.609793 2.557306 3.353383 2.150980 16 H 2.312000 2.557303 3.131729 2.703492 2.143830 11 12 13 14 15 11 H 0.000000 12 H 1.813506 0.000000 13 H 2.428277 3.047555 0.000000 14 C 3.414537 2.706753 2.174275 0.000000 15 H 4.249121 3.732212 2.447718 1.080535 0.000000 16 H 3.768577 2.553929 3.057560 1.080458 1.776257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760582 4.0118221 2.4575444 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 231.6464585636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640976491 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 7.96D-06. 25 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= 2.88D-14 2.28D-08. Inverted reduced A of dimension 316 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 -0.033123312 0.000149601 -0.006708124 2 6 0.000472701 -0.003719273 0.001863536 3 1 -0.002273897 -0.000072685 -0.000511140 4 1 0.000468830 0.000168005 0.000741225 5 1 -0.000582068 0.000025498 -0.000119798 6 6 0.031394608 0.003596115 0.006000172 7 1 0.000840336 -0.000223525 -0.000152623 8 1 0.000370532 0.000074497 0.000465583 9 6 0.033122521 0.000166730 0.006708074 10 6 -0.000471109 -0.003719008 -0.001863640 11 1 0.002273855 -0.000071497 0.000511121 12 1 -0.000468928 0.000167825 -0.000741211 13 1 0.000581968 0.000025825 0.000119768 14 6 -0.031395397 0.003581419 -0.006000040 15 1 -0.000840109 -0.000223891 0.000152661 16 1 -0.000370529 0.000074362 -0.000465563 ------------------------------------------------------------------- Cartesian Forces: Max 0.033123312 RMS 0.009578476 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= -0.0033149061 Current lowest Hessian eigenvalue = 0.0004403756 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57125 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115419 -1.196673 -0.280223 2 6 0 -1.411521 -0.029516 0.282076 3 1 0 -1.356744 -2.130990 0.191699 4 1 0 -0.772476 -1.265738 -1.292263 5 1 0 -1.821743 -0.009072 1.276256 6 6 0 -0.840784 1.225403 -0.234033 7 1 0 -1.284030 2.117179 0.187288 8 1 0 -0.843322 1.286631 -1.313615 9 6 0 1.116019 -1.196128 0.280208 10 6 0 1.411535 -0.028815 -0.282075 11 1 0 1.357814 -2.130318 -0.191726 12 1 0 0.773109 -1.265380 1.292246 13 1 0 1.821750 -0.008154 -1.276254 14 6 0 0.840169 1.225813 0.234047 15 1 0 1.282976 2.117814 -0.187259 16 1 0 0.842675 1.287027 1.313630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328951 0.000000 3 H 1.074196 2.104130 0.000000 4 H 1.070796 2.101230 1.814434 0.000000 5 H 2.081326 1.075684 2.427967 3.045893 0.000000 6 C 2.438033 1.472050 3.422402 2.707453 2.183388 7 H 3.350911 2.152565 4.248793 3.727585 2.448659 8 H 2.703467 2.145069 3.769576 2.553442 3.056728 9 C 2.300738 2.783782 2.645062 2.458439 3.321394 10 C 2.783772 2.878873 3.508129 2.705617 3.589272 11 H 2.645071 3.508144 2.741503 2.548885 4.094415 12 H 2.458438 2.705626 2.548874 3.011399 2.883023 13 H 3.321387 3.589274 4.094403 2.883016 4.448635 14 C 3.155509 2.578423 4.012025 3.337376 3.113988 15 H 4.092280 3.477300 5.016379 4.110273 4.037921 16 H 3.541647 2.806918 4.216517 3.989487 2.963173 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081320 1.771085 0.000000 9 C 3.155524 4.092294 3.541664 0.000000 10 C 2.578432 3.477306 2.806929 1.328952 0.000000 11 H 4.012042 5.016394 4.216536 1.074196 2.104130 12 H 3.337391 4.110287 3.989502 1.070796 2.101230 13 H 3.113996 4.037928 2.963186 2.081325 1.075684 14 C 1.744908 2.304114 2.287597 2.438037 1.472050 15 H 2.304114 2.594187 2.545719 3.350912 2.152564 16 H 2.287595 2.545716 3.121698 2.703468 2.145069 11 12 13 14 15 11 H 0.000000 12 H 1.814434 0.000000 13 H 2.427965 3.045893 0.000000 14 C 3.422404 2.707457 2.183388 0.000000 15 H 4.248793 3.727587 2.448658 1.081315 0.000000 16 H 3.769577 2.553445 3.056728 1.081320 1.771084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717502 3.9986443 2.4509062 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 231.5825209168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646982547 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. 24 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 2.22D-08. Inverted reduced A of dimension 315 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 -0.032138366 -0.000257542 -0.006671253 2 6 0.000609054 -0.002293864 0.001918191 3 1 -0.002897403 -0.000033896 -0.000684398 4 1 0.000104604 0.000042086 0.000639870 5 1 -0.000657897 0.000173579 -0.000154010 6 6 0.028264904 0.002527971 0.005702471 7 1 0.001005218 -0.000173557 -0.000090517 8 1 0.000642292 0.000012986 0.000471596 9 6 0.032137872 -0.000240993 0.006671196 10 6 -0.000608147 -0.002293752 -0.001918296 11 1 0.002897367 -0.000032407 0.000684393 12 1 -0.000104648 0.000042086 -0.000639865 13 1 0.000657737 0.000173935 0.000153985 14 6 -0.028265298 0.002514664 -0.005702315 15 1 -0.001005054 -0.000174011 0.000090531 16 1 -0.000642236 0.000012714 -0.000471579 ------------------------------------------------------------------- Cartesian Forces: Max 0.032138366 RMS 0.008981427 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88543 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139860 -1.196870 -0.285130 2 6 0 -1.411046 -0.030921 0.283495 3 1 0 -1.385691 -2.130977 0.184872 4 1 0 -0.772466 -1.265949 -1.288351 5 1 0 -1.828095 -0.006883 1.274760 6 6 0 -0.820394 1.226938 -0.229836 7 1 0 -1.274747 2.116147 0.186739 8 1 0 -0.836934 1.286463 -1.310075 9 6 0 1.140460 -1.196313 0.285115 10 6 0 1.411060 -0.030221 -0.283494 11 1 0 1.386761 -2.130290 -0.184900 12 1 0 0.773098 -1.265590 1.288334 13 1 0 1.828100 -0.005962 -1.274758 14 6 0 0.819780 1.227338 0.229850 15 1 0 1.273695 2.116778 -0.186710 16 1 0 0.836287 1.286856 1.310090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325259 0.000000 3 H 1.074193 2.102523 0.000000 4 H 1.070608 2.098517 1.815132 0.000000 5 H 2.079181 1.075693 2.428034 3.044525 0.000000 6 C 2.445396 1.481414 3.430326 2.708733 2.191252 7 H 3.349170 2.153565 4.248574 3.723809 2.448927 8 H 2.703557 2.145826 3.770264 2.553318 3.055571 9 C 2.350540 2.805053 2.695382 2.477888 3.347605 10 C 2.805043 2.878499 3.529073 2.702692 3.594555 11 H 2.695390 3.529088 2.797002 2.574286 4.120044 12 H 2.477886 2.702701 2.574276 3.004675 2.889764 13 H 3.347598 3.594557 4.120032 2.889757 4.457331 14 C 3.159459 2.561772 4.018010 3.325156 3.102641 15 H 4.100634 3.470092 5.025319 4.104050 4.033228 16 H 3.552292 2.800168 4.229053 3.982059 2.962084 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766496 0.000000 9 C 3.159473 4.100646 3.552308 0.000000 10 C 2.561780 3.470097 2.800178 1.325260 0.000000 11 H 4.018026 5.025333 4.229070 1.074193 2.102523 12 H 3.325170 4.104063 3.982073 1.070608 2.098518 13 H 3.102648 4.033234 2.962096 2.079180 1.075693 14 C 1.703374 2.275716 2.262645 2.445399 1.481414 15 H 2.275716 2.575659 2.531032 3.349171 2.153564 16 H 2.262643 2.531029 3.108847 2.703558 2.145825 11 12 13 14 15 11 H 0.000000 12 H 1.815132 0.000000 13 H 2.428033 3.044525 0.000000 14 C 3.430328 2.708738 2.191252 0.000000 15 H 4.248573 3.723811 2.448926 1.081972 0.000000 16 H 3.770266 2.553321 3.055571 1.082004 1.766496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684316 3.9796723 2.4424885 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 231.4896099759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652555547 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= 2.41D-14 2.58D-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 -0.030173416 -0.000335889 -0.006261218 2 6 0.000563484 -0.001137694 0.001788493 3 1 -0.003349695 0.000052553 -0.000803531 4 1 -0.000251841 -0.000090594 0.000518290 5 1 -0.000690163 0.000302529 -0.000184685 6 6 0.023360009 0.001388540 0.004840109 7 1 0.001015382 -0.000128567 -0.000057060 8 1 0.000753386 -0.000053876 0.000415542 9 6 0.030173043 -0.000320389 0.006261162 10 6 -0.000563110 -0.001137626 -0.001788596 11 1 0.003349624 0.000054260 0.000803533 12 1 0.000251862 -0.000090418 -0.000518289 13 1 0.000689954 0.000302893 0.000184664 14 6 -0.023359967 0.001377518 -0.004839946 15 1 -0.001015266 -0.000129034 0.000057060 16 1 -0.000753287 -0.000054207 -0.000415528 ------------------------------------------------------------------- Cartesian Forces: Max 0.030173416 RMS 0.008010870 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19956 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165260 -1.197083 -0.290201 2 6 0 -1.410672 -0.031580 0.284923 3 1 0 -1.421805 -2.130051 0.176425 4 1 0 -0.776012 -1.267437 -1.284961 5 1 0 -1.835368 -0.003306 1.272849 6 6 0 -0.802320 1.227704 -0.226087 7 1 0 -1.264977 2.115254 0.186233 8 1 0 -0.829412 1.285557 -1.306718 9 6 0 1.165860 -1.196513 0.290186 10 6 0 1.410686 -0.030879 -0.284923 11 1 0 1.422873 -2.129346 -0.176453 12 1 0 0.776645 -1.267076 1.284945 13 1 0 1.835370 -0.002380 -1.272848 14 6 0 0.801705 1.228096 0.226101 15 1 0 1.263926 2.115880 -0.186204 16 1 0 0.828767 1.285947 1.306734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322646 0.000000 3 H 1.074236 2.101304 0.000000 4 H 1.070520 2.096348 1.815710 0.000000 5 H 2.077805 1.075715 2.428215 3.043462 0.000000 6 C 2.452638 1.488966 3.438066 2.710653 2.197585 7 H 3.347911 2.154034 4.248212 3.721035 2.448341 8 H 2.703628 2.146168 3.770547 2.553645 3.054060 9 C 2.402285 2.827652 2.753260 2.501396 3.375906 10 C 2.827642 2.878331 3.555611 2.703849 3.600594 11 H 2.753268 3.555625 2.866481 2.608979 4.151705 12 H 2.501395 2.703858 2.608969 3.002526 2.901701 13 H 3.375899 3.600596 4.151694 2.901694 4.467089 14 C 3.164967 2.546538 4.027855 3.316653 3.092925 15 H 4.109439 3.462227 5.037120 4.100664 4.028077 16 H 3.562553 2.791963 4.244021 3.976427 2.959887 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082518 1.762673 0.000000 9 C 3.164980 4.109450 3.562568 0.000000 10 C 2.546545 3.462232 2.791973 1.322646 0.000000 11 H 4.027869 5.037133 4.244037 1.074236 2.101303 12 H 3.316666 4.100676 3.976440 1.070520 2.096348 13 H 3.092931 4.028082 2.959897 2.077804 1.075715 14 C 1.666545 2.249403 2.239058 2.452641 1.488967 15 H 2.249404 2.556180 2.515363 3.347912 2.154034 16 H 2.239056 2.515360 3.095107 2.703630 2.146168 11 12 13 14 15 11 H 0.000000 12 H 1.815710 0.000000 13 H 2.428213 3.043461 0.000000 14 C 3.438068 2.710657 2.197585 0.000000 15 H 4.248212 3.721037 2.448340 1.082499 0.000000 16 H 3.770548 2.553649 3.054059 1.082518 1.762673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667903 3.9526716 2.4317057 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 231.3469442793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657530609 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. 23 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= 2.25D-14 2.63D-08. Inverted reduced A of dimension 314 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 -0.027685007 -0.000179186 -0.005588555 2 6 0.000239852 -0.000337232 0.001523661 3 1 -0.003578330 0.000178148 -0.000856330 4 1 -0.000558670 -0.000206036 0.000395084 5 1 -0.000683550 0.000392764 -0.000204414 6 6 0.017540095 0.000366135 0.003587036 7 1 0.000874979 -0.000098090 -0.000060062 8 1 0.000709082 -0.000120445 0.000313795 9 6 0.027684625 -0.000164987 0.005588505 10 6 -0.000239824 -0.000337059 -0.001523760 11 1 0.003578196 0.000179961 0.000856336 12 1 0.000558752 -0.000205709 -0.000395084 13 1 0.000683309 0.000393120 0.000204396 14 6 -0.017539664 0.000357869 -0.003586879 15 1 -0.000874894 -0.000098495 0.000060055 16 1 -0.000708949 -0.000120759 -0.000313784 ------------------------------------------------------------------- Cartesian Forces: Max 0.027685007 RMS 0.006882907 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51359 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191803 -1.197127 -0.295331 2 6 0 -1.410723 -0.031645 0.286272 3 1 0 -1.464767 -2.127795 0.166696 4 1 0 -0.783428 -1.270275 -1.282185 5 1 0 -1.843493 0.001582 1.270561 6 6 0 -0.787464 1.227673 -0.223134 7 1 0 -1.256004 2.114385 0.185377 8 1 0 -0.821930 1.283738 -1.304013 9 6 0 1.192402 -1.196543 0.295316 10 6 0 1.410737 -0.030945 -0.286272 11 1 0 1.465833 -2.127068 -0.166724 12 1 0 0.784062 -1.269910 1.282168 13 1 0 1.843493 0.002511 -1.270560 14 6 0 0.786850 1.228058 0.223149 15 1 0 1.254954 2.115007 -0.185348 16 1 0 0.821286 1.284124 1.304029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320808 0.000000 3 H 1.074301 2.100253 0.000000 4 H 1.070515 2.094698 1.816265 0.000000 5 H 2.076926 1.075742 2.428209 3.042675 0.000000 6 C 2.459340 1.494600 3.445268 2.713181 2.202187 7 H 3.346836 2.153965 4.247355 3.719273 2.446775 8 H 2.703504 2.146140 3.770249 2.554396 3.052204 9 C 2.456277 2.851898 2.818567 2.529396 3.406357 10 C 2.851890 2.878965 3.587546 2.709638 3.607603 11 H 2.818574 3.587558 2.949506 2.652833 4.189103 12 H 2.529395 2.709647 2.652824 3.005483 2.919053 13 H 3.406350 3.607604 4.189092 2.919046 4.477853 14 C 3.172603 2.533804 4.041623 3.312623 3.085453 15 H 4.119338 3.454906 5.051949 4.100998 4.023259 16 H 3.573106 2.783692 4.261544 3.973483 2.957547 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759739 0.000000 9 C 3.172614 4.119348 3.573118 0.000000 10 C 2.533809 3.454910 2.783700 1.320808 0.000000 11 H 4.041636 5.051960 4.261559 1.074301 2.100253 12 H 3.312635 4.101009 3.973495 1.070515 2.094698 13 H 3.085458 4.023263 2.957556 2.076925 1.075742 14 C 1.636347 2.227163 2.218895 2.459343 1.494601 15 H 2.227164 2.538178 2.501172 3.346837 2.153964 16 H 2.218894 2.501169 3.082538 2.703505 2.146140 11 12 13 14 15 11 H 0.000000 12 H 1.816265 0.000000 13 H 2.428207 3.042675 0.000000 14 C 3.445271 2.713185 2.202186 0.000000 15 H 4.247354 3.719275 2.446773 1.082899 0.000000 16 H 3.770251 2.554399 3.052204 1.082880 1.759738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673917 3.9155284 2.4179294 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 231.1276719575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661861981 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. 23 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= 2.10D-14 2.48D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024982652 0.000074706 -0.004765052 2 6 -0.000383481 0.000129299 0.001184577 3 1 -0.003566233 0.000319502 -0.000843125 4 1 -0.000793914 -0.000286145 0.000281272 5 1 -0.000647685 0.000436007 -0.000207032 6 6 0.011847005 -0.000415832 0.002229453 7 1 0.000642070 -0.000082219 -0.000092966 8 1 0.000565288 -0.000180172 0.000195153 9 6 0.024982205 0.000087503 0.004765011 10 6 0.000383331 0.000129733 -0.001184669 11 1 0.003566024 0.000321300 0.000843132 12 1 0.000794040 -0.000285702 -0.000281271 13 1 0.000647432 0.000436340 0.000207017 14 6 -0.011846294 -0.000421384 -0.002229311 15 1 -0.000642005 -0.000082515 0.000092956 16 1 -0.000565131 -0.000180421 -0.000195145 ------------------------------------------------------------------- Cartesian Forces: Max 0.024982652 RMS 0.005808333 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82750 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219346 -1.196880 -0.300351 2 6 0 -1.411633 -0.031276 0.287443 3 1 0 -1.513070 -2.123941 0.156296 4 1 0 -0.794814 -1.274328 -1.280101 5 1 0 -1.852304 0.007520 1.268043 6 6 0 -0.776374 1.226889 -0.221225 7 1 0 -1.248917 2.113443 0.183783 8 1 0 -0.815447 1.280881 -1.302294 9 6 0 1.219944 -1.196283 0.300335 10 6 0 1.411647 -0.030575 -0.287443 11 1 0 1.514134 -2.123190 -0.156324 12 1 0 0.795450 -1.273956 1.280085 13 1 0 1.852300 0.008454 -1.268042 14 6 0 0.775761 1.227268 0.221240 15 1 0 1.247867 2.114062 -0.183754 16 1 0 0.814805 1.281265 1.302310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319511 0.000000 3 H 1.074357 2.099223 0.000000 4 H 1.070578 2.093523 1.816858 0.000000 5 H 2.076313 1.075766 2.427795 3.042114 0.000000 6 C 2.465186 1.498425 3.451566 2.716182 2.205086 7 H 3.345669 2.153380 4.245699 3.718354 2.444302 8 H 2.703022 2.145800 3.769215 2.555388 3.050107 9 C 2.512163 2.877952 2.889752 2.561859 3.438650 10 C 2.877944 2.881216 3.623956 2.720434 3.615850 11 H 2.889759 3.623968 3.043303 2.704567 4.231034 12 H 2.561858 2.720442 2.704559 3.013883 2.941586 13 H 3.438644 3.615850 4.231024 2.941579 4.489524 14 C 3.182610 2.524482 4.058765 3.313414 3.080635 15 H 4.130747 3.449267 5.069426 4.105570 4.019490 16 H 3.584340 2.776643 4.281096 3.973761 2.955854 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757692 0.000000 9 C 3.182620 4.130756 3.584352 0.000000 10 C 2.524487 3.449271 2.776650 1.319511 0.000000 11 H 4.058776 5.069436 4.281109 1.074357 2.099222 12 H 3.313425 4.105580 3.973772 1.070578 2.093523 13 H 3.080639 4.019493 2.955862 2.076312 1.075766 14 C 1.613969 2.210436 2.203626 2.465189 1.498425 15 H 2.210437 2.523691 2.490499 3.345670 2.153379 16 H 2.203625 2.490496 3.072732 2.703023 2.145800 11 12 13 14 15 11 H 0.000000 12 H 1.816858 0.000000 13 H 2.427793 3.042114 0.000000 14 C 3.451568 2.716186 2.205086 0.000000 15 H 4.245698 3.718356 2.444300 1.083193 0.000000 16 H 3.769216 2.555391 3.050107 1.083122 1.757692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705369 3.8675408 2.4008762 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 230.8123758772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665604520 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. 23 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= 1.93D-14 2.28D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022291509 0.000310630 -0.003903550 2 6 -0.001202373 0.000348972 0.000835081 3 1 -0.003345146 0.000440539 -0.000774454 4 1 -0.000948808 -0.000322558 0.000184126 5 1 -0.000595721 0.000437111 -0.000191518 6 6 0.007270909 -0.000919674 0.001072147 7 1 0.000405713 -0.000074585 -0.000139051 8 1 0.000401013 -0.000225927 0.000091043 9 6 0.022291000 0.000322036 0.003903519 10 6 0.001202162 0.000349775 -0.000835164 11 1 0.003344873 0.000442218 0.000774461 12 1 0.000948956 -0.000322041 -0.000184124 13 1 0.000595476 0.000437414 0.000191505 14 6 -0.007270041 -0.000923040 -0.001072026 15 1 -0.000405659 -0.000074769 0.000139042 16 1 -0.000400844 -0.000226101 -0.000091037 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291509 RMS 0.004930242 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14141 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247488 -1.196311 -0.305070 2 6 0 -1.413788 -0.030616 0.288363 3 1 0 -1.564240 -2.118539 0.145982 4 1 0 -0.809875 -1.279233 -1.278729 5 1 0 -1.861571 0.014142 1.265506 6 6 0 -0.768765 1.225467 -0.220358 7 1 0 -1.244016 2.112407 0.181209 8 1 0 -0.810290 1.276999 -1.301618 9 6 0 1.248086 -1.195699 0.305055 10 6 0 1.413801 -0.029913 -0.288363 11 1 0 1.565300 -2.117762 -0.146009 12 1 0 0.810514 -1.278853 1.278712 13 1 0 1.861564 0.015081 -1.265505 14 6 0 0.768153 1.225843 0.220373 15 1 0 1.242967 2.113024 -0.181181 16 1 0 0.809652 1.277381 1.301634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318583 0.000000 3 H 1.074376 2.098173 0.000000 4 H 1.070697 2.092732 1.817498 0.000000 5 H 2.075814 1.075789 2.426946 3.041712 0.000000 6 C 2.470093 1.500865 3.456785 2.719441 2.206655 7 H 3.344263 2.152407 4.243194 3.717946 2.441269 8 H 2.702131 2.145252 3.767448 2.556335 3.047971 9 C 2.569074 2.905730 2.964138 2.598183 3.472196 10 C 2.905723 2.885805 3.663296 2.736122 3.625537 11 H 2.964144 3.663307 3.143132 2.761819 4.275610 12 H 2.598182 2.736130 2.761812 3.027567 2.968510 13 H 3.472191 3.625537 4.275600 2.968503 4.501972 14 C 3.194641 2.518765 4.078049 3.318567 3.078307 15 H 4.143599 3.445868 5.088572 4.114144 4.017009 16 H 3.596175 2.771508 4.301531 3.977111 2.955082 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756360 0.000000 9 C 3.194650 4.143607 3.596185 0.000000 10 C 2.518769 3.445871 2.771514 1.318583 0.000000 11 H 4.078059 5.088581 4.301542 1.074376 2.098173 12 H 3.318577 4.114153 3.977121 1.070697 2.092733 13 H 3.078310 4.017012 2.955088 2.075813 1.075789 14 C 1.598862 2.199171 2.193298 2.470095 1.500866 15 H 2.199171 2.513247 2.483985 3.344263 2.152406 16 H 2.193297 2.483983 3.066126 2.702132 2.145252 11 12 13 14 15 11 H 0.000000 12 H 1.817498 0.000000 13 H 2.426945 3.041712 0.000000 14 C 3.456787 2.719445 2.206655 0.000000 15 H 4.243193 3.717947 2.441267 1.083413 0.000000 16 H 3.767449 2.556337 3.047970 1.083283 1.756359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761863 3.8102436 2.3808961 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 230.4037928773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668857819 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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.09D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019759927 0.000479289 -0.003101609 2 6 -0.002014913 0.000435027 0.000527348 3 1 -0.002994268 0.000510484 -0.000669000 4 1 -0.001027427 -0.000320380 0.000109049 5 1 -0.000539474 0.000412295 -0.000164000 6 6 0.004239904 -0.001199953 0.000270806 7 1 0.000234094 -0.000068266 -0.000181554 8 1 0.000275662 -0.000254223 0.000018945 9 6 0.019759382 0.000489386 0.003101588 10 6 0.002014696 0.000436203 -0.000527420 11 1 0.002993960 0.000511980 0.000669005 12 1 0.001027577 -0.000319826 -0.000109046 13 1 0.000539247 0.000412568 0.000163987 14 6 -0.004238975 -0.001201874 -0.000270707 15 1 -0.000234047 -0.000068368 0.000181547 16 1 -0.000275490 -0.000254341 -0.000018940 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759927 RMS 0.004261647 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45543 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275864 -1.195444 -0.309359 2 6 0 -1.417353 -0.029753 0.289006 3 1 0 -1.615964 -2.111902 0.136369 4 1 0 -0.828037 -1.284564 -1.277993 5 1 0 -1.871105 0.021169 1.263119 6 6 0 -0.763689 1.223522 -0.220345 7 1 0 -1.240777 2.111327 0.177595 8 1 0 -0.806132 1.272198 -1.301818 9 6 0 1.276461 -1.194818 0.309344 10 6 0 1.417366 -0.029048 -0.289006 11 1 0 1.617021 -2.111099 -0.136397 12 1 0 0.828678 -1.284175 1.277977 13 1 0 1.871093 0.022113 -1.263118 14 6 0 0.763079 1.223896 0.220360 15 1 0 1.239728 2.111942 -0.177567 16 1 0 0.805497 1.272578 1.301834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 H 1.074354 2.097162 0.000000 4 H 1.070861 2.092207 1.818169 0.000000 5 H 2.075367 1.075816 2.425831 3.041411 0.000000 6 C 2.474196 1.502469 3.461021 2.722730 2.207416 7 H 3.342618 2.151236 4.240062 3.717684 2.438121 8 H 2.700903 2.144618 3.765148 2.556967 3.046004 9 C 2.626243 2.935033 3.039257 2.637537 3.506491 10 C 2.935027 2.893049 3.704095 2.756130 3.636709 11 H 3.039263 3.704104 3.244471 2.822181 4.321137 12 H 2.637537 2.756137 2.822175 3.045929 2.998828 13 H 3.506485 3.636710 4.321129 2.998821 4.515077 14 C 3.207974 2.516074 4.098103 3.327023 3.077794 15 H 4.157449 3.444507 5.108267 4.125876 4.015494 16 H 3.608204 2.768203 4.321630 3.982828 2.954948 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083399 1.755482 0.000000 9 C 3.207982 4.157456 3.608213 0.000000 10 C 2.516078 3.444510 2.768208 1.317914 0.000000 11 H 4.098112 5.108275 4.321640 1.074354 2.097162 12 H 3.327032 4.125884 3.982836 1.070861 2.092208 13 H 3.077797 4.015496 2.954952 2.075367 1.075816 14 C 1.589101 2.191985 2.186729 2.474198 1.502469 15 H 2.191986 2.505802 2.480858 3.342618 2.151235 16 H 2.186728 2.480856 3.062083 2.700904 2.144618 11 12 13 14 15 11 H 0.000000 12 H 1.818169 0.000000 13 H 2.425829 3.041411 0.000000 14 C 3.461023 2.722733 2.207416 0.000000 15 H 4.240061 3.717685 2.438120 1.083590 0.000000 16 H 3.765149 2.556969 3.046004 1.083400 1.755482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841231 3.7464887 2.3587638 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 229.9241594715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671709758 A.U. after 10 cycles Convg = 0.8825D-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. 22 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= 1.60D-14 1.95D-08. Inverted reduced A of dimension 313 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 -0.017451628 0.000587780 -0.002411734 2 6 -0.002642881 0.000472969 0.000285846 3 1 -0.002601147 0.000526010 -0.000549119 4 1 -0.001045140 -0.000294221 0.000057099 5 1 -0.000484116 0.000379024 -0.000133640 6 6 0.002513166 -0.001348594 -0.000214268 7 1 0.000139867 -0.000060654 -0.000213116 8 1 0.000204209 -0.000267921 -0.000023639 9 6 0.017451074 0.000596685 0.002411722 10 6 0.002642667 0.000474432 -0.000285907 11 1 0.002600834 0.000527304 0.000549122 12 1 0.001045279 -0.000293663 -0.000057094 13 1 0.000483910 0.000379268 0.000133629 14 6 -0.002512227 -0.001349698 0.000214346 15 1 -0.000139827 -0.000060712 0.000213113 16 1 -0.000204040 -0.000268009 0.000023643 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451628 RMS 0.003737712 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76960 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304272 -1.194316 -0.313163 2 6 0 -1.422263 -0.028711 0.289388 3 1 0 -1.666815 -2.104387 0.127815 4 1 0 -0.848702 -1.290001 -1.277770 5 1 0 -1.880761 0.028501 1.260965 6 6 0 -0.760155 1.221115 -0.220986 7 1 0 -1.238417 2.110263 0.172950 8 1 0 -0.802393 1.266562 -1.302700 9 6 0 1.304868 -1.193675 0.313148 10 6 0 1.422276 -0.028004 -0.289388 11 1 0 1.667866 -2.103559 -0.127843 12 1 0 0.849346 -1.289600 1.277753 13 1 0 1.880745 0.029450 -1.260964 14 6 0 0.759546 1.221487 0.221001 15 1 0 1.237369 2.110878 -0.172922 16 1 0 0.801761 1.266940 1.302716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317431 0.000000 3 H 1.074304 2.096269 0.000000 4 H 1.071058 2.091843 1.818846 0.000000 5 H 2.074970 1.075850 2.424668 3.041178 0.000000 6 C 2.477674 1.503641 3.464486 2.725864 2.207773 7 H 3.340792 2.150016 4.236608 3.717292 2.435183 8 H 2.699442 2.143995 3.762565 2.557104 3.044347 9 C 2.683259 2.965628 3.113622 2.679209 3.541229 10 C 2.965622 2.902824 3.745385 2.779726 3.649224 11 H 3.113627 3.745394 3.344467 2.883977 4.366603 12 H 2.679210 2.779733 2.883973 3.068234 3.031692 13 H 3.541224 3.649224 4.366595 3.031685 4.528692 14 C 3.221923 2.515545 4.117931 3.337716 3.078305 15 H 4.171800 3.444592 5.127688 4.139849 4.014356 16 H 3.619976 2.766195 4.340520 3.990098 2.954894 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754848 0.000000 9 C 3.221930 4.171806 3.619984 0.000000 10 C 2.515548 3.444594 2.766199 1.317431 0.000000 11 H 4.117939 5.127695 4.340529 1.074304 2.096268 12 H 3.337724 4.139857 3.990106 1.071058 2.091843 13 H 3.078307 4.014357 2.954898 2.074969 1.075850 14 C 1.582670 2.187256 2.182510 2.477676 1.503641 15 H 2.187256 2.499828 2.479898 3.340792 2.150016 16 H 2.182510 2.479897 3.059658 2.699443 2.143995 11 12 13 14 15 11 H 0.000000 12 H 1.818847 0.000000 13 H 2.424667 3.041178 0.000000 14 C 3.464487 2.725867 2.207773 0.000000 15 H 4.236607 3.717293 2.435182 1.083746 0.000000 16 H 3.762566 2.557106 3.044346 1.083492 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941772 3.6790103 2.3352876 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 229.4007286857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674221172 A.U. after 10 cycles Convg = 0.8190D-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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.86D-08. Inverted reduced A of dimension 312 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 -0.015374637 0.000657277 -0.001842286 2 6 -0.003012575 0.000499478 0.000109741 3 1 -0.002224393 0.000505415 -0.000432973 4 1 -0.001021343 -0.000258554 0.000024260 5 1 -0.000429285 0.000347039 -0.000106365 6 6 0.001605144 -0.001429765 -0.000502474 7 1 0.000098779 -0.000052969 -0.000235343 8 1 0.000172606 -0.000273180 -0.000047784 9 6 0.015374088 0.000665111 0.001842280 10 6 0.003012358 0.000501102 -0.000109792 11 1 0.002224095 0.000506516 0.000432974 12 1 0.001021466 -0.000258012 -0.000024254 13 1 0.000429098 0.000347253 0.000106355 14 6 -0.001604214 -0.001430447 0.000502534 15 1 -0.000098745 -0.000053008 0.000235341 16 1 -0.000172442 -0.000273256 0.000047786 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374637 RMS 0.003300279 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08384 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332621 -1.192949 -0.316474 2 6 0 -1.428310 -0.027484 0.289539 3 1 0 -1.716152 -2.096260 0.120480 4 1 0 -0.871394 -1.295366 -1.277937 5 1 0 -1.890381 0.036146 1.259068 6 6 0 -0.757465 1.218265 -0.222171 7 1 0 -1.236355 2.109243 0.167240 8 1 0 -0.798574 1.260100 -1.304154 9 6 0 1.333215 -1.192293 0.316459 10 6 0 1.428322 -0.026774 -0.289540 11 1 0 1.717198 -2.095407 -0.120507 12 1 0 0.872040 -1.294954 1.277921 13 1 0 1.890361 0.037100 -1.259067 14 6 0 0.756859 1.218636 0.222186 15 1 0 1.235308 2.109857 -0.167212 16 1 0 0.797945 1.260476 1.304170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 H 1.074242 2.095535 0.000000 4 H 1.071276 2.091569 1.819510 0.000000 5 H 2.074633 1.075892 2.423612 3.040995 0.000000 6 C 2.480655 1.504584 3.467357 2.728730 2.207933 7 H 3.338820 2.148816 4.233043 3.716598 2.432605 8 H 2.697807 2.143432 3.759878 2.556637 3.043059 9 C 2.739943 2.997253 3.186566 2.722687 3.576192 10 C 2.997248 2.914735 3.786635 2.806234 3.662776 11 H 3.186570 3.786643 3.441797 2.946272 4.411504 12 H 2.722687 2.806240 2.946268 3.093860 3.066456 13 H 3.576187 3.662776 4.411497 3.066449 4.542578 14 C 3.236019 2.516409 4.136987 3.349893 3.079169 15 H 4.186294 3.445535 5.146387 4.155412 4.013039 16 H 3.631128 2.764874 4.357693 3.998287 2.954338 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754337 0.000000 9 C 3.236025 4.186299 3.631135 0.000000 10 C 2.516412 3.445536 2.764878 1.317086 0.000000 11 H 4.136994 5.146393 4.357700 1.074242 2.095535 12 H 3.349900 4.155418 3.998294 1.071276 2.091570 13 H 3.079171 4.013040 2.954341 2.074632 1.075892 14 C 1.578173 2.183827 2.179634 2.480656 1.504584 15 H 2.183827 2.494189 2.480202 3.338820 2.148815 16 H 2.179633 2.480200 3.058142 2.697808 2.143432 11 12 13 14 15 11 H 0.000000 12 H 1.819510 0.000000 13 H 2.423611 3.040995 0.000000 14 C 3.467359 2.728732 2.207933 0.000000 15 H 4.233042 3.716599 2.432604 1.083890 0.000000 16 H 3.759878 2.556639 3.043059 1.083572 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062668 3.6098470 2.3111207 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 228.8562457824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676435458 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. 21 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= 1.34D-14 1.88D-08. Inverted reduced A of dimension 312 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 -0.013517073 0.000700671 -0.001381034 2 6 -0.003138889 0.000520233 -0.000013500 3 1 -0.001889466 0.000468191 -0.000330057 4 1 -0.000973141 -0.000222406 0.000004627 5 1 -0.000373291 0.000318564 -0.000083592 6 6 0.001129819 -0.001468219 -0.000690995 7 1 0.000083222 -0.000046865 -0.000252564 8 1 0.000162752 -0.000274967 -0.000062405 9 6 0.013516539 0.000707545 0.001381032 10 6 0.003138665 0.000521900 0.000013460 11 1 0.001889193 0.000469123 0.000330057 12 1 0.000973247 -0.000221893 -0.000004622 13 1 0.000373122 0.000318750 0.000083584 14 6 -0.001128912 -0.001468689 0.000691039 15 1 -0.000083194 -0.000046898 0.000252563 16 1 -0.000162594 -0.000275040 0.000062406 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517073 RMS 0.002918771 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39812 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360863 -1.191355 -0.319302 2 6 0 -1.435227 -0.026061 0.289491 3 1 0 -1.763787 -2.087676 0.114425 4 1 0 -0.895783 -1.300594 -1.278411 5 1 0 -1.899750 0.044138 1.257444 6 6 0 -0.755213 1.214985 -0.223877 7 1 0 -1.234305 2.108266 0.160358 8 1 0 -0.794326 1.252749 -1.306157 9 6 0 1.361457 -1.190686 0.319287 10 6 0 1.435238 -0.025346 -0.289491 11 1 0 1.764828 -2.086799 -0.114452 12 1 0 0.896432 -1.300169 1.278394 13 1 0 1.899726 0.045097 -1.257444 14 6 0 0.754609 1.215355 0.223893 15 1 0 1.233259 2.108879 -0.160330 16 1 0 0.793702 1.253123 1.306173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 H 1.074177 2.094960 0.000000 4 H 1.071504 2.091351 1.820143 0.000000 5 H 2.074360 1.075938 2.422728 3.040857 0.000000 6 C 2.483222 1.505376 3.469760 2.731288 2.207976 7 H 3.336704 2.147649 4.229467 3.715505 2.430440 8 H 2.696014 2.142941 3.757172 2.555508 3.042162 9 C 2.796216 3.029633 3.257869 2.767644 3.611149 10 C 3.029629 2.928274 3.827547 2.835116 3.676953 11 H 3.257872 3.827553 3.536031 3.008616 4.455573 12 H 2.767644 2.835121 3.008614 3.122385 3.102617 13 H 3.611145 3.676952 4.455566 3.102611 4.556389 14 C 3.250006 2.518094 4.155035 3.363139 3.079869 15 H 4.200749 3.446900 5.164189 4.172221 4.011107 16 H 3.641400 2.763707 4.372866 4.006982 2.952745 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753898 0.000000 9 C 3.250011 4.200753 3.641406 0.000000 10 C 2.518095 3.446902 2.763710 1.316841 0.000000 11 H 4.155040 5.164194 4.372872 1.074177 2.094960 12 H 3.363145 4.172227 4.006988 1.071504 2.091351 13 H 3.079870 4.011108 2.952747 2.074360 1.075938 14 C 1.574821 2.181079 2.177533 2.483223 1.505377 15 H 2.181079 2.488316 2.481326 3.336704 2.147649 16 H 2.177532 2.481325 3.057139 2.696014 2.142941 11 12 13 14 15 11 H 0.000000 12 H 1.820143 0.000000 13 H 2.422727 3.040857 0.000000 14 C 3.469761 2.731290 2.207975 0.000000 15 H 4.229466 3.715506 2.430439 1.084029 0.000000 16 H 3.757172 2.555509 3.042162 1.083644 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203228 3.5403883 2.2867383 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3066991984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678387434 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. 20 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= 1.25D-14 1.89D-08. Inverted reduced A of dimension 311 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 -0.011863068 0.000723487 -0.001011228 2 6 -0.003076566 0.000531315 -0.000098501 3 1 -0.001601296 0.000426112 -0.000242890 4 1 -0.000913043 -0.000189672 -0.000006838 5 1 -0.000315540 0.000292627 -0.000064595 6 6 0.000867987 -0.001469840 -0.000831446 7 1 0.000076508 -0.000042880 -0.000267569 8 1 0.000162739 -0.000275445 -0.000071937 9 6 0.011862555 0.000729508 0.001011229 10 6 0.003076335 0.000532933 0.000098470 11 1 0.001601051 0.000426899 0.000242890 12 1 0.000913133 -0.000189194 0.000006842 13 1 0.000315387 0.000292784 0.000064588 14 6 -0.000867113 -0.001470199 0.000831478 15 1 -0.000076482 -0.000042912 0.000267569 16 1 -0.000162585 -0.000275521 0.000071937 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863068 RMS 0.002579482 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71242 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388976 -1.189548 -0.321667 2 6 0 -1.442745 -0.024437 0.289265 3 1 0 -1.809725 -2.078721 0.109680 4 1 0 -0.921675 -1.305673 -1.279147 5 1 0 -1.908601 0.052492 1.256120 6 6 0 -0.753172 1.211295 -0.226132 7 1 0 -1.232179 2.107322 0.152149 8 1 0 -0.789417 1.244419 -1.308730 9 6 0 1.389568 -1.188864 0.321652 10 6 0 1.442755 -0.023718 -0.289265 11 1 0 1.810761 -2.077822 -0.109707 12 1 0 0.922326 -1.305234 1.279130 13 1 0 1.908573 0.053455 -1.256120 14 6 0 0.752569 1.211664 0.226147 15 1 0 1.231133 2.107933 -0.152121 16 1 0 0.788797 1.244792 1.308746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.074114 2.094519 0.000000 4 H 1.071738 2.091170 1.820735 0.000000 5 H 2.074147 1.075988 2.422018 3.040759 0.000000 6 C 2.485441 1.506047 3.471783 2.733562 2.207920 7 H 3.334432 2.146516 4.225910 3.713967 2.428708 8 H 2.694060 2.142527 3.754488 2.553691 3.041665 9 C 2.852046 3.062505 3.327500 2.813902 3.645836 10 C 3.062501 2.942925 3.867923 2.865974 3.691289 11 H 3.327502 3.867928 3.627127 3.070832 4.498597 12 H 2.813904 2.865979 3.070831 3.153589 3.139762 13 H 3.645831 3.691289 4.498592 3.139755 4.569702 14 C 3.263761 2.520185 4.171996 3.377275 3.079992 15 H 4.215104 3.448397 5.181065 4.190164 4.008231 16 H 3.650610 2.762257 4.385866 4.015940 2.949628 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753513 0.000000 9 C 3.263765 4.215107 3.650615 0.000000 10 C 2.520186 3.448399 2.762259 1.316667 0.000000 11 H 4.172001 5.181069 4.385871 1.074114 2.094519 12 H 3.377281 4.190169 4.015946 1.071738 2.091170 13 H 3.079993 4.008231 2.949629 2.074147 1.075988 14 C 1.572199 2.178739 2.175923 2.485442 1.506047 15 H 2.178739 2.482033 2.483148 3.334432 2.146516 16 H 2.175923 2.483147 3.056459 2.694060 2.142527 11 12 13 14 15 11 H 0.000000 12 H 1.820735 0.000000 13 H 2.422018 3.040759 0.000000 14 C 3.471784 2.733563 2.207920 0.000000 15 H 4.225910 3.713967 2.428708 1.084163 0.000000 16 H 3.754488 2.553692 3.041665 1.083711 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362365 3.4715738 2.2624758 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 227.7625518920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680107087 A.U. after 10 cycles Convg = 0.6670D-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. 20 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= 1.17D-14 1.87D-08. Inverted reduced A of dimension 311 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 -0.010395966 0.000729480 -0.000717328 2 6 -0.002885914 0.000529540 -0.000157795 3 1 -0.001356193 0.000384455 -0.000170588 4 1 -0.000849049 -0.000161207 -0.000013477 5 1 -0.000256888 0.000267918 -0.000048518 6 6 0.000713798 -0.001438311 -0.000943674 7 1 0.000071776 -0.000040897 -0.000280881 8 1 0.000166357 -0.000274776 -0.000077807 9 6 0.010395480 0.000734744 0.000717331 10 6 0.002885680 0.000531047 0.000157773 11 1 0.001355976 0.000385121 0.000170587 12 1 0.000849125 -0.000160766 0.000013481 13 1 0.000256749 0.000268045 0.000048514 14 6 -0.000712971 -0.001438611 0.000943695 15 1 -0.000071753 -0.000040928 0.000280881 16 1 -0.000166207 -0.000274854 0.000077806 ------------------------------------------------------------------- Cartesian Forces: Max 0.010395966 RMS 0.002275983 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02672 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416942 -1.187537 -0.323593 2 6 0 -1.450613 -0.022618 0.288875 3 1 0 -1.854025 -2.069449 0.106265 4 1 0 -0.948970 -1.310614 -1.280136 5 1 0 -1.916641 0.061193 1.255134 6 6 0 -0.751205 1.207227 -0.228979 7 1 0 -1.229981 2.106395 0.142454 8 1 0 -0.783679 1.235027 -1.311911 9 6 0 1.417533 -1.186839 0.323578 10 6 0 1.450623 -0.021896 -0.288875 11 1 0 1.855055 -2.068527 -0.106292 12 1 0 0.949623 -1.310162 1.280119 13 1 0 1.916608 0.062160 -1.255134 14 6 0 0.750604 1.207596 0.228995 15 1 0 1.228936 2.107005 -0.142426 16 1 0 0.783064 1.235397 1.311927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.074052 2.094183 0.000000 4 H 1.071970 2.091022 1.821280 0.000000 5 H 2.073984 1.076041 2.421458 3.040697 0.000000 6 C 2.487379 1.506607 3.473501 2.735611 2.207765 7 H 3.331988 2.145417 4.222370 3.711964 2.427428 8 H 2.691953 2.142192 3.751856 2.551200 3.041580 9 C 2.907418 3.095623 3.395485 2.861390 3.679959 10 C 3.095619 2.958204 3.907597 2.898524 3.705312 11 H 3.395487 3.907601 3.715166 3.132874 4.540362 12 H 2.861392 2.898529 3.132874 3.187407 3.177532 13 H 3.679955 3.705311 4.540357 3.177526 4.582057 14 C 3.277236 2.522374 4.187861 3.392258 3.079188 15 H 4.229362 3.449826 5.197044 4.209250 4.004144 16 H 3.658629 2.760173 4.396575 4.025035 2.944552 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753181 0.000000 9 C 3.277239 4.229365 3.658633 0.000000 10 C 2.522376 3.449827 2.760175 1.316543 0.000000 11 H 4.187865 5.197047 4.396579 1.074052 2.094183 12 H 3.392262 4.209254 4.025039 1.071970 2.091022 13 H 3.079188 4.004144 2.944553 2.073983 1.076041 14 C 1.570086 2.176706 2.174665 2.487380 1.506607 15 H 2.176706 2.475364 2.485691 3.331987 2.145417 16 H 2.174664 2.485690 3.056012 2.691953 2.142192 11 12 13 14 15 11 H 0.000000 12 H 1.821280 0.000000 13 H 2.421458 3.040697 0.000000 14 C 3.473502 2.735613 2.207765 0.000000 15 H 4.222370 3.711965 2.427428 1.084293 0.000000 16 H 3.751856 2.551200 3.041580 1.083775 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538620 3.4040578 2.2385751 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 227.2306899840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681621042 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 20 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= 1.11D-14 1.85D-08. Inverted reduced A of dimension 311 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 -0.009098669 0.000722872 -0.000486399 2 6 -0.002618583 0.000514404 -0.000200351 3 1 -0.001148349 0.000345229 -0.000111412 4 1 -0.000785615 -0.000136534 -0.000017092 5 1 -0.000199170 0.000243640 -0.000035064 6 6 0.000617727 -0.001379859 -0.001032001 7 1 0.000067274 -0.000040730 -0.000291658 8 1 0.000170404 -0.000272343 -0.000080083 9 6 0.009098212 0.000727466 0.000486402 10 6 0.002618352 0.000515762 0.000200337 11 1 0.001148158 0.000345793 0.000111412 12 1 0.000785679 -0.000136129 0.000017094 13 1 0.000199045 0.000243739 0.000035061 14 6 -0.000616955 -0.001380125 0.001032012 15 1 -0.000067252 -0.000040761 0.000291657 16 1 -0.000170258 -0.000272425 0.000080082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098669 RMS 0.002004619 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34102 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444747 -1.185333 -0.325107 2 6 0 -1.458613 -0.020619 0.288325 3 1 0 -1.896751 -2.059895 0.104190 4 1 0 -0.977622 -1.315425 -1.281391 5 1 0 -1.923582 0.070200 1.254524 6 6 0 -0.749223 1.202820 -0.232457 7 1 0 -1.227743 2.105468 0.131150 8 1 0 -0.776999 1.224515 -1.315719 9 6 0 1.445337 -1.184621 0.325092 10 6 0 1.458622 -0.019893 -0.288326 11 1 0 1.897776 -2.058952 -0.104217 12 1 0 0.978278 -1.314957 1.281374 13 1 0 1.923545 0.071170 -1.254524 14 6 0 0.748625 1.203187 0.232473 15 1 0 1.226698 2.106078 -0.131121 16 1 0 0.776390 1.224882 1.315735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.073993 2.093923 0.000000 4 H 1.072198 2.090905 1.821776 0.000000 5 H 2.073856 1.076096 2.421010 3.040667 0.000000 6 C 2.489099 1.507067 3.474976 2.737514 2.207500 7 H 3.329359 2.144353 4.218832 3.709493 2.426619 8 H 2.689716 2.141942 3.749311 2.548082 3.041915 9 C 2.962321 3.128766 3.461857 2.910090 3.713224 10 C 3.128763 2.973682 3.946417 2.932553 3.718576 11 H 3.461858 3.946420 3.800246 3.194758 4.580637 12 H 2.910092 2.932558 3.194759 3.223865 3.215614 13 H 3.713220 3.718575 4.580633 3.215608 4.593006 14 C 3.290412 2.524425 4.202639 3.408096 3.077165 15 H 4.243540 3.451039 5.212162 4.229518 3.998634 16 H 3.665372 2.757187 4.404915 4.034201 2.937156 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752906 0.000000 9 C 3.290415 4.243543 3.665375 0.000000 10 C 2.524426 3.451039 2.757188 1.316454 0.000000 11 H 4.202642 5.212164 4.404919 1.073993 2.093923 12 H 3.408100 4.229522 4.034205 1.072198 2.090905 13 H 3.077164 3.998634 2.937156 2.073856 1.076096 14 C 1.568347 2.174950 2.173680 2.489099 1.507067 15 H 2.174950 2.468413 2.489021 3.329359 2.144353 16 H 2.173679 2.489020 3.055744 2.689715 2.141942 11 12 13 14 15 11 H 0.000000 12 H 1.821776 0.000000 13 H 2.421009 3.040667 0.000000 14 C 3.474976 2.737515 2.207500 0.000000 15 H 4.218832 3.709493 2.426619 1.084419 0.000000 16 H 3.749311 2.548082 3.041915 1.083835 1.752906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730435 3.3383053 2.2152168 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 226.7158744630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682953212 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 20 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= 1.06D-14 1.81D-08. Inverted reduced A of dimension 311 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 -0.007954177 0.000707995 -0.000308151 2 6 -0.002314770 0.000487016 -0.000231510 3 1 -0.000972255 0.000309197 -0.000063894 4 1 -0.000724761 -0.000114786 -0.000018419 5 1 -0.000144619 0.000219460 -0.000024403 6 6 0.000554533 -0.001302039 -0.001094749 7 1 0.000063090 -0.000042255 -0.000298626 8 1 0.000172992 -0.000267468 -0.000078463 9 6 0.007953749 0.000712000 0.000308155 10 6 0.002314549 0.000488210 0.000231503 11 1 0.000972087 0.000309675 0.000063895 12 1 0.000724814 -0.000114415 0.000018420 13 1 0.000144508 0.000219531 0.000024402 14 6 -0.000553821 -0.001302286 0.001094753 15 1 -0.000063068 -0.000042285 0.000298625 16 1 -0.000172851 -0.000267551 0.000078461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954177 RMS 0.001762701 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65532 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472375 -1.182940 -0.326242 2 6 0 -1.466557 -0.018461 0.287618 3 1 0 -1.937967 -2.050084 0.103442 4 1 0 -1.007600 -1.320094 -1.282932 5 1 0 -1.929183 0.079443 1.254315 6 6 0 -0.747166 1.198109 -0.236582 7 1 0 -1.225491 2.104518 0.118181 8 1 0 -0.769318 1.212869 -1.320148 9 6 0 1.472963 -1.182214 0.326227 10 6 0 1.466565 -0.017730 -0.287619 11 1 0 1.938986 -2.049121 -0.103469 12 1 0 1.008258 -1.319612 1.282916 13 1 0 1.929141 0.080416 -1.254315 14 6 0 0.746571 1.198476 0.236598 15 1 0 1.224446 2.105126 -0.118153 16 1 0 0.768715 1.213232 1.320164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093715 0.000000 4 H 1.072419 2.090818 1.822223 0.000000 5 H 2.073751 1.076155 2.420635 3.040664 0.000000 6 C 2.490655 1.507432 3.476259 2.739347 2.207113 7 H 3.326536 2.143329 4.215277 3.706557 2.426295 8 H 2.687386 2.141782 3.746894 2.544419 3.042664 9 C 3.016741 3.161738 3.526652 2.959999 3.745360 10 C 3.161736 2.988997 3.984247 2.967877 3.730698 11 H 3.526652 3.984250 3.882470 3.256529 4.619208 12 H 2.960001 2.967881 3.256530 3.263013 3.253726 13 H 3.745356 3.730697 4.619205 3.253720 4.602161 14 C 3.303279 2.526158 4.216351 3.424804 3.073701 15 H 4.257643 3.451923 5.226446 4.250986 3.991546 16 H 3.670801 2.753118 4.410870 4.043408 2.927194 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752690 0.000000 9 C 3.303281 4.257645 3.670803 0.000000 10 C 2.526158 3.451924 2.753119 1.316385 0.000000 11 H 4.216353 5.226448 4.410873 1.073938 2.093715 12 H 3.424807 4.250988 4.043412 1.072419 2.090818 13 H 3.073701 3.991545 2.927194 2.073751 1.076155 14 C 1.566892 2.173468 2.172921 2.490655 1.507432 15 H 2.173468 2.461310 2.493193 3.326536 2.143329 16 H 2.172920 2.493193 3.055617 2.687385 2.141782 11 12 13 14 15 11 H 0.000000 12 H 1.822223 0.000000 13 H 2.420634 3.040664 0.000000 14 C 3.476260 2.739348 2.207113 0.000000 15 H 4.215276 3.706556 2.426296 1.084541 0.000000 16 H 3.746894 2.544419 3.042664 1.083893 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936414 3.2746349 2.1925337 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 226.2214648356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684125043 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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006946144 0.000688463 -0.000174514 2 6 -0.002004340 0.000449021 -0.000253825 3 1 -0.000823196 0.000276685 -0.000027023 4 1 -0.000667011 -0.000095134 -0.000017649 5 1 -0.000095383 0.000195317 -0.000016862 6 6 0.000509471 -0.001211905 -0.001128648 7 1 0.000059671 -0.000045302 -0.000300571 8 1 0.000172854 -0.000259624 -0.000072773 9 6 0.006945745 0.000691950 0.000174518 10 6 0.002004134 0.000450050 0.000253824 11 1 0.000823048 0.000277090 0.000027024 12 1 0.000667055 -0.000094795 0.000017649 13 1 0.000095285 0.000195364 0.000016863 14 6 -0.000508823 -0.001212140 0.001128646 15 1 -0.000059647 -0.000045332 0.000300570 16 1 -0.000172720 -0.000259707 0.000072771 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946144 RMS 0.001547764 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96962 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499808 -1.180358 -0.327042 2 6 0 -1.474302 -0.016174 0.286754 3 1 0 -1.977747 -2.040036 0.103957 4 1 0 -1.038857 -1.324591 -1.284777 5 1 0 -1.933282 0.088833 1.254512 6 6 0 -0.744994 1.193130 -0.241335 7 1 0 -1.223237 2.103511 0.103586 8 1 0 -0.760642 1.200126 -1.325148 9 6 0 1.500395 -1.179619 0.327027 10 6 0 1.474309 -0.015439 -0.286755 11 1 0 1.978761 -2.039053 -0.103984 12 1 0 1.039517 -1.324093 1.284761 13 1 0 1.933236 0.089808 -1.254512 14 6 0 0.744401 1.193496 0.241351 15 1 0 1.222193 2.104119 -0.103558 16 1 0 0.760046 1.200485 1.325164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073887 2.093536 0.000000 4 H 1.072630 2.090761 1.822625 0.000000 5 H 2.073659 1.076218 2.420297 3.040683 0.000000 6 C 2.492095 1.507708 3.477394 2.741176 2.206595 7 H 3.323512 2.142347 4.211683 3.703166 2.426463 8 H 2.685012 2.141711 3.744642 2.540321 3.043797 9 C 3.070672 3.194378 3.589924 3.011102 3.776154 10 C 3.194376 3.003868 4.020988 3.004319 3.741398 11 H 3.589924 4.020990 3.961969 3.318244 4.655910 12 H 3.011103 3.004323 3.318246 3.304870 3.291627 13 H 3.776151 3.741397 4.655906 3.291622 4.609248 14 C 3.315830 2.527450 4.229030 3.442359 3.068674 15 H 4.271654 3.452400 5.239914 4.273602 3.982807 16 H 3.674934 2.747884 4.414503 4.052636 2.914580 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752535 0.000000 9 C 3.315832 4.271655 3.674937 0.000000 10 C 2.527451 3.452401 2.747884 1.316329 0.000000 11 H 4.229032 5.239916 4.414505 1.073887 2.093536 12 H 3.442362 4.273605 4.052639 1.072630 2.090761 13 H 3.068674 3.982807 2.914580 2.073659 1.076218 14 C 1.565657 2.172258 2.172353 2.492095 1.507708 15 H 2.172258 2.454187 2.498223 3.323512 2.142346 16 H 2.172353 2.498223 3.055592 2.685012 2.141711 11 12 13 14 15 11 H 0.000000 12 H 1.822625 0.000000 13 H 2.420297 3.040683 0.000000 14 C 3.477395 2.741177 2.206595 0.000000 15 H 4.211682 3.703165 2.426463 1.084657 0.000000 16 H 3.744641 2.540321 3.043798 1.083948 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155498 3.2132301 2.1706113 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 225.7496004780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685155521 A.U. after 10 cycles Convg = 0.4774D-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. 20 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= 9.87D-15 1.72D-08. Inverted reduced A of dimension 311 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 -0.006059092 0.000666766 -0.000079017 2 6 -0.001708414 0.000402132 -0.000268191 3 1 -0.000697151 0.000247783 -0.000000033 4 1 -0.000612100 -0.000076957 -0.000014878 5 1 -0.000053191 0.000171289 -0.000012614 6 6 0.000472965 -0.001115127 -0.001130894 7 1 0.000057289 -0.000049539 -0.000296538 8 1 0.000169149 -0.000248471 -0.000063233 9 6 0.006058719 0.000669799 0.000079021 10 6 0.001708229 0.000403004 0.000268194 11 1 0.000697022 0.000248127 0.000000035 12 1 0.000612135 -0.000076648 0.000014877 13 1 0.000053107 0.000171316 0.000012616 14 6 -0.000472380 -0.001115352 0.001130888 15 1 -0.000057264 -0.000049569 0.000296537 16 1 -0.000169021 -0.000248553 0.000063231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059092 RMS 0.001357237 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28393 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527042 -1.177580 -0.327566 2 6 0 -1.481753 -0.013795 0.285738 3 1 0 -2.016198 -2.029762 0.105614 4 1 0 -1.071316 -1.328859 -1.286938 5 1 0 -1.935823 0.098259 1.255094 6 6 0 -0.742687 1.187915 -0.246657 7 1 0 -1.220972 2.102408 0.087510 8 1 0 -0.751053 1.186381 -1.330623 9 6 0 1.527627 -1.176827 0.327551 10 6 0 1.481759 -0.013057 -0.285739 11 1 0 2.017206 -2.028760 -0.105641 12 1 0 1.071978 -1.328345 1.286921 13 1 0 1.935772 0.099235 -1.255094 14 6 0 0.742097 1.188279 0.246673 15 1 0 1.219928 2.103014 -0.087482 16 1 0 0.750464 1.186735 1.330639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.073840 2.093370 0.000000 4 H 1.072830 2.090733 1.822983 0.000000 5 H 2.073567 1.076284 2.419966 3.040718 0.000000 6 C 2.493457 1.507903 3.478415 2.743052 2.205942 7 H 3.320284 2.141405 4.208032 3.699337 2.427112 8 H 2.682647 2.141721 3.742585 2.535924 3.045263 9 C 3.124129 3.226571 3.651774 3.063363 3.805479 10 C 3.226569 3.018110 4.056594 3.041698 3.750523 11 H 3.651774 4.056596 4.038933 3.379985 4.690656 12 H 3.063365 3.041702 3.379986 3.349398 3.329126 13 H 3.805475 3.750522 4.690653 3.329121 4.614140 14 C 3.328068 2.528244 4.240740 3.460696 3.062077 15 H 4.285532 3.452427 5.252584 4.297238 3.972445 16 H 3.677861 2.741511 4.415989 4.061872 2.899418 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 3.328069 4.285533 3.677863 0.000000 10 C 2.528244 3.452428 2.741511 1.316279 0.000000 11 H 4.240742 5.252585 4.415991 1.073840 2.093370 12 H 3.460699 4.297240 4.061875 1.072830 2.090733 13 H 3.062076 3.972444 2.899417 2.073567 1.076284 14 C 1.564595 2.171313 2.171950 2.493457 1.507903 15 H 2.171313 2.447165 2.504074 3.320284 2.141405 16 H 2.171950 2.504074 3.055630 2.682647 2.141721 11 12 13 14 15 11 H 0.000000 12 H 1.822983 0.000000 13 H 2.419966 3.040718 0.000000 14 C 3.478415 2.743052 2.205942 0.000000 15 H 4.208032 3.699337 2.427113 1.084768 0.000000 16 H 3.742585 2.535923 3.045263 1.084000 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387065 3.1541370 2.1494812 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 225.3011075734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686061085 A.U. after 9 cycles Convg = 0.8032D-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. 19 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= 9.65D-15 1.63D-08. Inverted reduced A of dimension 310 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 -0.005278345 0.000644297 -0.000016192 2 6 -0.001440555 0.000348035 -0.000274797 3 1 -0.000590624 0.000222361 0.000017871 4 1 -0.000559433 -0.000059871 -0.000010390 5 1 -0.000019149 0.000147517 -0.000011472 6 6 0.000438572 -0.001015863 -0.001100270 7 1 0.000055890 -0.000054418 -0.000285951 8 1 0.000161430 -0.000233872 -0.000050578 9 6 0.005277995 0.000646932 0.000016197 10 6 0.001440395 0.000348766 0.000274802 11 1 0.000590509 0.000222653 -0.000017869 12 1 0.000559459 -0.000059590 0.000010389 13 1 0.000019077 0.000147527 0.000011474 14 6 -0.000438047 -0.001016077 0.001100261 15 1 -0.000055863 -0.000054447 0.000285949 16 1 -0.000161312 -0.000233950 0.000050576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278345 RMS 0.001188339 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59824 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554085 -1.174592 -0.327890 2 6 0 -1.488865 -0.011372 0.284583 3 1 0 -2.053465 -2.019264 0.108219 4 1 0 -1.104875 -1.332819 -1.289419 5 1 0 -1.936857 0.107594 1.256017 6 6 0 -0.740249 1.182492 -0.252445 7 1 0 -1.218672 2.101160 0.070211 8 1 0 -0.740708 1.171785 -1.336439 9 6 0 1.554669 -1.173825 0.327874 10 6 0 1.488869 -0.010630 -0.284584 11 1 0 2.054468 -2.018243 -0.108246 12 1 0 1.105538 -1.332288 1.289402 13 1 0 1.936801 0.108571 -1.256017 14 6 0 0.739662 1.182855 0.252461 15 1 0 1.217629 2.101764 -0.070183 16 1 0 0.740126 1.172133 1.336454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.073798 2.093206 0.000000 4 H 1.073016 2.090730 1.823300 0.000000 5 H 2.073470 1.076352 2.419620 3.040761 0.000000 6 C 2.494767 1.508024 3.479347 2.745006 2.205161 7 H 3.316856 2.140502 4.204309 3.695099 2.428216 8 H 2.680343 2.141801 3.740743 2.531377 3.046983 9 C 3.177165 3.258261 3.712364 3.116743 3.833306 10 C 3.258259 3.031642 4.091093 3.079835 3.758062 11 H 3.712364 4.091094 4.113633 3.441863 4.723460 12 H 3.116744 3.079839 3.441865 3.396504 3.366087 13 H 3.833303 3.758061 4.723457 3.366082 4.616876 14 C 3.340006 2.528545 4.251580 3.479702 3.054024 15 H 4.299223 3.452001 5.264481 4.321681 3.960594 16 H 3.679751 2.734139 4.415623 4.071121 2.882005 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084047 1.752384 0.000000 9 C 3.340007 4.299225 3.679752 0.000000 10 C 2.528545 3.452001 2.734139 1.316229 0.000000 11 H 4.251581 5.264482 4.415625 1.073798 2.093206 12 H 3.479704 4.321682 4.071123 1.073016 2.090730 13 H 3.054024 3.960593 2.882004 2.073470 1.076352 14 C 1.563671 2.170615 2.171686 2.494768 1.508024 15 H 2.170615 2.440342 2.510647 3.316856 2.140502 16 H 2.171686 2.510647 3.055688 2.680342 2.141801 11 12 13 14 15 11 H 0.000000 12 H 1.823300 0.000000 13 H 2.419620 3.040761 0.000000 14 C 3.479347 2.745006 2.205161 0.000000 15 H 4.204309 3.695098 2.428216 1.084871 0.000000 16 H 3.740743 2.531376 3.046983 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630980 3.0972647 2.1291160 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 224.8753754415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686855600 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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-15 1.58D-08. Inverted reduced A of dimension 310 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 -0.004589987 0.000621678 0.000018892 2 6 -0.001207716 0.000288333 -0.000273725 3 1 -0.000500437 0.000200037 0.000027724 4 1 -0.000508479 -0.000043663 -0.000004784 5 1 0.000006441 0.000124151 -0.000012811 6 6 0.000402081 -0.000916971 -0.001037890 7 1 0.000055114 -0.000059180 -0.000268720 8 1 0.000149688 -0.000215933 -0.000036014 9 6 0.004589656 0.000623965 -0.000018887 10 6 0.001207584 0.000288944 0.000273732 11 1 0.000500335 0.000200285 -0.000027722 12 1 0.000508498 -0.000043409 0.000004783 13 1 -0.000006500 0.000124149 0.000012813 14 6 -0.000401614 -0.000917171 0.001037879 15 1 -0.000055084 -0.000059209 0.000268718 16 1 -0.000149579 -0.000216006 0.000036012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589987 RMS 0.001038177 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91255 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580971 -1.171373 -0.328108 2 6 0 -1.495641 -0.008958 0.283310 3 1 0 -2.089736 -2.008541 0.111518 4 1 0 -1.139418 -1.336366 -1.292234 5 1 0 -1.936526 0.116691 1.257229 6 6 0 -0.737703 1.176884 -0.258559 7 1 0 -1.216302 2.099718 0.052045 8 1 0 -0.729833 1.156539 -1.342427 9 6 0 1.581553 -1.170593 0.328092 10 6 0 1.495645 -0.008212 -0.283310 11 1 0 2.090733 -2.007502 -0.111545 12 1 0 1.140083 -1.335817 1.292217 13 1 0 1.936466 0.117667 -1.257228 14 6 0 0.737119 1.177246 0.258574 15 1 0 1.215260 2.100322 -0.052017 16 1 0 0.729259 1.156882 1.342443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316177 0.000000 3 H 1.073761 2.093034 0.000000 4 H 1.073187 2.090752 1.823580 0.000000 5 H 2.073359 1.076423 2.419243 3.040808 0.000000 6 C 2.496047 1.508082 3.480213 2.747050 2.204268 7 H 3.313237 2.139633 4.200502 3.690484 2.429730 8 H 2.678143 2.141930 3.739120 2.526826 3.048869 9 C 3.229886 3.289457 3.771926 3.171218 3.859699 10 C 3.289455 3.044478 4.124580 3.118569 3.764128 11 H 3.771926 4.124581 4.186416 3.504044 4.754425 12 H 3.171219 3.118572 3.504046 3.446086 3.402430 13 H 3.859697 3.764127 4.754422 3.402426 4.617637 14 C 3.351679 2.528420 4.261687 3.499235 3.044745 15 H 4.312670 3.451158 5.275651 4.346662 3.947490 16 H 3.680852 2.726009 4.413820 4.080411 2.862808 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 3.351680 4.312671 3.680853 0.000000 10 C 2.528421 3.451158 2.726009 1.316177 0.000000 11 H 4.261688 5.275652 4.413821 1.073761 2.093034 12 H 3.499237 4.346663 4.080413 1.073187 2.090752 13 H 3.044744 3.947489 2.862807 2.073359 1.076423 14 C 1.562859 2.170130 2.171540 2.496047 1.508082 15 H 2.170130 2.433788 2.517791 3.313236 2.139633 16 H 2.171540 2.517791 3.055728 2.678143 2.141930 11 12 13 14 15 11 H 0.000000 12 H 1.823580 0.000000 13 H 2.419243 3.040808 0.000000 14 C 3.480213 2.747050 2.204268 0.000000 15 H 4.200502 3.690483 2.429731 1.084967 0.000000 16 H 3.739120 2.526826 3.048869 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887573 3.0424014 2.1094330 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 224.4703911490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687550529 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. 19 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 1.51D-08. Inverted reduced A of dimension 310 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 -0.003980944 0.000599080 0.000030946 2 6 -0.001011113 0.000224624 -0.000265213 3 1 -0.000423840 0.000180247 0.000030809 4 1 -0.000458832 -0.000028250 0.000001161 5 1 0.000023992 0.000101336 -0.000015719 6 6 0.000361347 -0.000820262 -0.000947340 7 1 0.000054366 -0.000063010 -0.000245345 8 1 0.000134340 -0.000195085 -0.000021054 9 6 0.003980630 0.000601061 -0.000030941 10 6 0.001011011 0.000225134 0.000265220 11 1 0.000423749 0.000180458 -0.000030807 12 1 0.000458843 -0.000028022 -0.000001161 13 1 -0.000024040 0.000101325 0.000015721 14 6 -0.000360932 -0.000820445 0.000947329 15 1 -0.000054335 -0.000063039 0.000245343 16 1 -0.000134242 -0.000195150 0.000021052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980944 RMS 0.000903947 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22688 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607758 -1.167894 -0.328336 2 6 0 -1.502121 -0.006616 0.281950 3 1 0 -2.125225 -1.997588 0.115202 4 1 0 -1.174843 -1.339365 -1.295418 5 1 0 -1.935029 0.125382 1.258682 6 6 0 -0.735093 1.171113 -0.264828 7 1 0 -1.213830 2.098036 0.033448 8 1 0 -0.718712 1.140882 -1.348406 9 6 0 1.608339 -1.167100 0.328321 10 6 0 1.502124 -0.005867 -0.281950 11 1 0 2.126217 -1.996532 -0.115228 12 1 0 1.175509 -1.338798 1.295401 13 1 0 1.934965 0.126358 -1.258681 14 6 0 0.734511 1.171473 0.264844 15 1 0 1.212789 2.098638 -0.033420 16 1 0 0.718146 1.141220 1.348421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092853 0.000000 4 H 1.073343 2.090794 1.823823 0.000000 5 H 2.073233 1.076493 2.418827 3.040853 0.000000 6 C 2.497305 1.508092 3.481028 2.749180 2.203289 7 H 3.309436 2.138791 4.196602 3.685530 2.431603 8 H 2.676077 2.142088 3.737702 2.522397 3.050831 9 C 3.282450 3.320216 3.830748 3.226810 3.884782 10 C 3.320215 3.056709 4.157204 3.157765 3.768925 11 H 3.830747 4.157205 4.257682 3.566751 4.783708 12 H 3.226811 3.157768 3.566752 3.498071 3.438113 13 H 3.884780 3.768924 4.783706 3.438109 4.616706 14 C 3.363143 2.527986 4.271234 3.519141 3.034546 15 H 4.325817 3.449969 5.286161 4.371875 3.933450 16 H 3.681488 2.717439 4.411089 4.089815 2.842414 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363144 4.325818 3.681489 0.000000 10 C 2.527986 3.449969 2.717439 1.316121 0.000000 11 H 4.271234 5.286162 4.411090 1.073727 2.092853 12 H 3.519143 4.371876 4.089817 1.073343 2.090794 13 H 3.034545 3.933449 2.842413 2.073233 1.076493 14 C 1.562142 2.169815 2.171490 2.497305 1.508092 15 H 2.169815 2.427540 2.525308 3.309436 2.138791 16 H 2.171490 2.525308 3.055722 2.676077 2.142087 11 12 13 14 15 11 H 0.000000 12 H 1.823823 0.000000 13 H 2.418827 3.040853 0.000000 14 C 3.481028 2.749180 2.203289 0.000000 15 H 4.196601 3.685529 2.431604 1.085055 0.000000 16 H 3.737702 2.522396 3.050832 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157577 2.9892486 2.0903075 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 224.0830220208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688155323 A.U. after 9 cycles Convg = 0.5082D-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. 18 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= 9.22D-15 1.52D-08. Inverted reduced A of dimension 309 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 -0.003439328 0.000576568 0.000024644 2 6 -0.000847663 0.000158398 -0.000249878 3 1 -0.000358335 0.000162323 0.000028654 4 1 -0.000410478 -0.000013582 0.000006630 5 1 0.000034676 0.000079189 -0.000019176 6 6 0.000315881 -0.000726840 -0.000834641 7 1 0.000053000 -0.000065143 -0.000216918 8 1 0.000116223 -0.000172040 -0.000007243 9 6 0.003439029 0.000578276 -0.000024639 10 6 0.000847592 0.000158824 0.000249884 11 1 0.000358253 0.000162501 -0.000028652 12 1 0.000410481 -0.000013378 -0.000006631 13 1 -0.000034713 0.000079173 0.000019178 14 6 -0.000315516 -0.000727001 0.000834630 15 1 -0.000052968 -0.000065171 0.000216917 16 1 -0.000116137 -0.000172097 0.000007241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439328 RMS 0.000783213 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54122 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634520 -1.164118 -0.328715 2 6 0 -1.508358 -0.004418 0.280548 3 1 0 -2.160148 -1.986408 0.118923 4 1 0 -1.211081 -1.341641 -1.299050 5 1 0 -1.932559 0.133464 1.260359 6 6 0 -0.732475 1.165196 -0.271065 7 1 0 -1.211235 2.096072 0.014908 8 1 0 -0.707668 1.125080 -1.354190 9 6 0 1.635098 -1.163311 0.328700 10 6 0 1.508360 -0.003666 -0.280549 11 1 0 2.161134 -1.985335 -0.118949 12 1 0 1.211748 -1.341057 1.299033 13 1 0 1.932491 0.134439 -1.260358 14 6 0 0.731897 1.165556 0.271080 15 1 0 1.210195 2.096672 -0.014880 16 1 0 0.707109 1.125412 1.354205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073697 2.092663 0.000000 4 H 1.073482 2.090854 1.824034 0.000000 5 H 2.073091 1.076563 2.418374 3.040895 0.000000 6 C 2.498543 1.508068 3.481803 2.751373 2.202257 7 H 3.305463 2.137967 4.192601 3.680266 2.433781 8 H 2.674151 2.142251 3.736458 2.518170 3.052790 9 C 3.335056 3.350623 3.889137 3.283612 3.908682 10 C 3.350621 3.068455 4.189128 3.197324 3.772682 11 H 3.889137 4.189129 4.327824 3.630263 4.811458 12 H 3.283613 3.197326 3.630265 3.552483 3.473094 13 H 3.908680 3.772681 4.811456 3.473090 4.614395 14 C 3.374473 2.527384 4.280415 3.539281 3.023775 15 H 4.338623 3.448534 5.296099 4.397007 3.918843 16 H 3.682037 2.708791 4.408005 4.099459 2.821457 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 3.374474 4.338624 3.682038 0.000000 10 C 2.527384 3.448534 2.708791 1.316064 0.000000 11 H 4.280416 5.296099 4.408006 1.073697 2.092663 12 H 3.539282 4.397008 4.099461 1.073482 2.090854 13 H 3.023774 3.918842 2.821456 2.073091 1.076563 14 C 1.561508 2.169619 2.171517 2.498543 1.508068 15 H 2.169619 2.421613 2.532970 3.305463 2.137967 16 H 2.171517 2.532970 3.055650 2.674150 2.142251 11 12 13 14 15 11 H 0.000000 12 H 1.824034 0.000000 13 H 2.418374 3.040895 0.000000 14 C 3.481803 2.751373 2.202257 0.000000 15 H 4.192600 3.680266 2.433781 1.085136 0.000000 16 H 3.736458 2.518169 3.052791 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441972 2.9374745 2.0715968 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 223.7095398515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688677977 A.U. after 9 cycles Convg = 0.5295D-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. 19 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= 9.00D-15 1.54D-08. Inverted reduced A of dimension 310 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 -0.002954881 0.000554337 0.000004676 2 6 -0.000711399 0.000090990 -0.000228775 3 1 -0.000301804 0.000145587 0.000022920 4 1 -0.000363784 0.000000409 0.000011062 5 1 0.000040207 0.000057785 -0.000022360 6 6 0.000266697 -0.000637318 -0.000707574 7 1 0.000050446 -0.000065019 -0.000185028 8 1 0.000096481 -0.000147734 0.000004099 9 6 0.002954597 0.000555804 -0.000004671 10 6 0.000711360 0.000091347 0.000228779 11 1 0.000301731 0.000145737 -0.000022918 12 1 0.000363781 0.000000589 -0.000011062 13 1 -0.000040234 0.000057766 0.000022361 14 6 -0.000266378 -0.000637454 0.000707564 15 1 -0.000050414 -0.000065045 0.000185027 16 1 -0.000096407 -0.000147780 -0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954881 RMS 0.000674109 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85555 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661334 -1.160000 -0.329408 2 6 0 -1.514395 -0.002451 0.279163 3 1 0 -2.194682 -1.975019 0.122310 4 1 0 -1.248121 -1.342968 -1.303272 5 1 0 -1.929244 0.140684 1.262294 6 6 0 -0.729922 1.159158 -0.277073 7 1 0 -1.208520 2.093791 -0.003054 8 1 0 -0.697043 1.109415 -1.359606 9 6 0 1.661910 -1.159180 0.329393 10 6 0 1.514395 -0.001696 -0.279163 11 1 0 2.195662 -1.973929 -0.122336 12 1 0 1.248789 -1.342366 1.303255 13 1 0 1.929172 0.141657 -1.262293 14 6 0 0.729346 1.159517 0.277088 15 1 0 1.207481 2.094390 0.003082 16 1 0 0.696493 1.109742 1.359620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092467 0.000000 4 H 1.073608 2.090930 1.824212 0.000000 5 H 2.072937 1.076631 2.417896 3.040934 0.000000 6 C 2.499753 1.508023 3.482542 2.753589 2.201207 7 H 3.301319 2.137157 4.188491 3.674704 2.436222 8 H 2.672341 2.142399 3.735335 2.514168 3.054687 9 C 3.387916 3.380748 3.947376 3.341804 3.931455 10 C 3.380747 3.079821 4.220478 3.237176 3.775581 11 H 3.947376 4.220479 4.397154 3.694910 4.837730 12 H 3.341805 3.237178 3.694911 3.609507 3.507279 13 H 3.931453 3.775580 4.837728 3.507276 4.610955 14 C 3.385757 2.526766 4.289430 3.559543 3.012764 15 H 4.351058 3.446966 5.305565 4.421761 3.904052 16 H 3.682919 2.700441 4.405176 4.109538 2.800542 6 7 8 9 10 6 C 0.000000 7 H 1.085210 0.000000 8 H 1.084174 1.752381 0.000000 9 C 3.385757 4.351059 3.682920 0.000000 10 C 2.526766 3.446966 2.700441 1.316005 0.000000 11 H 4.289431 5.305566 4.405177 1.073669 2.092467 12 H 3.559544 4.421762 4.109540 1.073608 2.090930 13 H 3.012764 3.904052 2.800541 2.072937 1.076631 14 C 1.560947 2.169487 2.171604 2.499753 1.508023 15 H 2.169487 2.416009 2.540533 3.301319 2.137157 16 H 2.171604 2.540533 3.055509 2.672341 2.142398 11 12 13 14 15 11 H 0.000000 12 H 1.824212 0.000000 13 H 2.417896 3.040934 0.000000 14 C 3.482542 2.753589 2.201207 0.000000 15 H 4.188490 3.674704 2.436222 1.085210 0.000000 16 H 3.735335 2.514168 3.054687 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741759 2.8867754 2.0531702 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 223.3463043949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689125642 A.U. after 9 cycles Convg = 0.6698D-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. 19 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= 8.94D-15 1.55D-08. Inverted reduced A of dimension 310 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 -0.002519402 0.000532900 -0.000024230 2 6 -0.000595282 0.000023483 -0.000203458 3 1 -0.000252580 0.000129423 0.000015282 4 1 -0.000319450 0.000013824 0.000014344 5 1 0.000042571 0.000037125 -0.000024918 6 6 0.000215860 -0.000552030 -0.000574789 7 1 0.000046332 -0.000062362 -0.000151550 8 1 0.000076413 -0.000123182 0.000012065 9 6 0.002519131 0.000534149 0.000024236 10 6 0.000595276 0.000023782 0.000203462 11 1 0.000252515 0.000129549 -0.000015280 12 1 0.000319441 0.000013982 -0.000014343 13 1 -0.000042588 0.000037105 0.000024918 14 6 -0.000215585 -0.000552141 0.000574780 15 1 -0.000046301 -0.000062387 0.000151549 16 1 -0.000076351 -0.000123219 -0.000012066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519402 RMS 0.000575440 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16987 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688267 -1.155484 -0.330605 2 6 0 -1.520232 -0.000821 0.277865 3 1 0 -2.228925 -1.963468 0.124980 4 1 0 -1.286030 -1.343045 -1.308308 5 1 0 -1.925074 0.146712 1.264583 6 6 0 -0.727509 1.153032 -0.282654 7 1 0 -1.205723 2.091171 -0.019900 8 1 0 -0.687193 1.094188 -1.364497 9 6 0 1.688841 -1.154651 0.330589 10 6 0 1.520232 -0.000063 -0.277865 11 1 0 2.229899 -1.962360 -0.125006 12 1 0 1.286697 -1.342424 1.308290 13 1 0 1.924999 0.147683 -1.264582 14 6 0 0.726937 1.153389 0.282669 15 1 0 1.204686 2.091769 0.019928 16 1 0 0.686650 1.094511 1.364511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073642 2.092272 0.000000 4 H 1.073721 2.091019 1.824360 0.000000 5 H 2.072779 1.076696 2.417411 3.040973 0.000000 6 C 2.500920 1.507968 3.483244 2.755778 2.200178 7 H 3.296992 2.136354 4.184260 3.668826 2.438911 8 H 2.670601 2.142511 3.734266 2.510353 3.056488 9 C 3.441226 3.410609 4.005664 3.401666 3.953007 10 C 3.410608 3.090835 4.251285 3.277273 3.777674 11 H 4.005664 4.251286 4.465827 3.761052 4.862401 12 H 3.401667 3.277275 3.761053 3.669538 3.540467 13 H 3.953005 3.777674 4.862399 3.540465 4.606488 14 C 3.397088 2.526261 4.298463 3.579864 3.001785 15 H 4.363106 3.445380 5.314665 4.445877 3.889448 16 H 3.684579 2.692746 4.403209 4.120328 2.780181 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 3.397089 4.363107 3.684580 0.000000 10 C 2.526261 3.445380 2.692746 1.315948 0.000000 11 H 4.298463 5.314665 4.403209 1.073642 2.092272 12 H 3.579865 4.445877 4.120329 1.073721 2.091019 13 H 3.001784 3.889448 2.780181 2.072779 1.076696 14 C 1.560450 2.169368 2.171733 2.500920 1.507968 15 H 2.169368 2.410738 2.547745 3.296992 2.136354 16 H 2.171733 2.547745 3.055311 2.670600 2.142511 11 12 13 14 15 11 H 0.000000 12 H 1.824360 0.000000 13 H 2.417411 3.040973 0.000000 14 C 3.483244 2.755778 2.200178 0.000000 15 H 4.184260 3.668826 2.438911 1.085280 0.000000 16 H 3.734266 2.510352 3.056488 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057665 2.8369364 2.0349398 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 222.9904805114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689505168 A.U. after 9 cycles Convg = 0.7974D-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. 19 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= 8.93D-15 1.57D-08. Inverted reduced A of dimension 310 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 -0.002127008 0.000513157 -0.000057442 2 6 -0.000492979 -0.000043456 -0.000176035 3 1 -0.000209502 0.000113379 0.000007270 4 1 -0.000278404 0.000026855 0.000017071 5 1 0.000043673 0.000017148 -0.000027148 6 6 0.000166071 -0.000471265 -0.000444623 7 1 0.000040543 -0.000057168 -0.000118365 8 1 0.000057291 -0.000099344 0.000016238 9 6 0.002126748 0.000514211 0.000057447 10 6 0.000493005 -0.000043208 0.000176036 11 1 0.000209445 0.000113483 -0.000007269 12 1 0.000278389 0.000026992 -0.000017070 13 1 -0.000043679 0.000017127 0.000027148 14 6 -0.000165836 -0.000471350 0.000444615 15 1 -0.000040514 -0.000057189 0.000118364 16 1 -0.000057242 -0.000099372 -0.000016239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127008 RMS 0.000486683 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48417 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715351 -1.150506 -0.332523 2 6 0 -1.525808 0.000342 0.276739 3 1 0 -2.262859 -1.951841 0.126547 4 1 0 -1.324953 -1.341489 -1.314469 5 1 0 -1.919855 0.151117 1.267398 6 6 0 -0.725321 1.146870 -0.287612 7 1 0 -1.202926 2.088198 -0.035076 8 1 0 -0.678473 1.079734 -1.368723 9 6 0 1.715922 -1.149659 0.332508 10 6 0 1.525807 0.001102 -0.276739 11 1 0 2.263828 -1.950717 -0.126573 12 1 0 1.325620 -1.340848 1.314452 13 1 0 1.919778 0.152086 -1.267396 14 6 0 0.724751 1.147226 0.287627 15 1 0 1.201890 2.088794 0.035103 16 1 0 0.677937 1.080053 1.368738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073615 2.092085 0.000000 4 H 1.073827 2.091122 1.824480 0.000000 5 H 2.072629 1.076760 2.416946 3.041022 0.000000 6 C 2.502022 1.507912 3.483901 2.757884 2.199202 7 H 3.292455 2.135562 4.179892 3.662579 2.441865 8 H 2.668858 2.142571 3.733171 2.506632 3.058185 9 C 3.495125 3.440120 4.064064 3.463560 3.973023 10 C 3.440119 3.101402 4.281427 3.317570 3.778816 11 H 4.064063 4.281428 4.533758 3.829047 4.885085 12 H 3.463561 3.317571 3.829048 3.733197 3.572293 13 H 3.973021 3.778815 4.885084 3.572291 4.600866 14 C 3.408556 2.525961 4.307665 3.600236 2.991007 15 H 4.374758 3.443887 5.323493 4.469130 3.875362 16 H 3.687480 2.686025 4.402692 4.132194 2.760745 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752332 0.000000 9 C 3.408557 4.374758 3.687480 0.000000 10 C 2.525961 3.443887 2.686025 1.315894 0.000000 11 H 4.307666 5.323494 4.402693 1.073615 2.092085 12 H 3.600237 4.469130 4.132195 1.073827 2.091122 13 H 2.991007 3.875362 2.760744 2.072629 1.076760 14 C 1.560003 2.169218 2.171886 2.502022 1.507912 15 H 2.169218 2.405840 2.554348 3.292455 2.135562 16 H 2.171886 2.554348 3.055084 2.668858 2.142571 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 H 2.416946 3.041022 0.000000 14 C 3.483901 2.757884 2.199202 0.000000 15 H 4.179892 3.662579 2.441865 1.085348 0.000000 16 H 3.733171 2.506631 3.058185 1.084206 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389758 2.7878860 2.0168869 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 222.6406825353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689823530 A.U. after 9 cycles Convg = 0.9689D-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. 19 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= 8.94D-15 1.58D-08. Inverted reduced A of dimension 310 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 -0.001774132 0.000496503 -0.000090607 2 6 -0.000400458 -0.000109568 -0.000148918 3 1 -0.000171971 0.000097135 0.000000147 4 1 -0.000241636 0.000039797 0.000020668 5 1 0.000045055 -0.000002326 -0.000030206 6 6 0.000120011 -0.000395427 -0.000324117 7 1 0.000033245 -0.000049684 -0.000087122 8 1 0.000040176 -0.000077013 0.000016715 9 6 0.001773881 0.000497381 0.000090613 10 6 0.000400515 -0.000109366 0.000148918 11 1 0.000171922 0.000097221 -0.000000146 12 1 0.000241615 0.000039917 -0.000020667 13 1 -0.000045053 -0.000002347 0.000030206 14 6 -0.000119814 -0.000395488 0.000324111 15 1 -0.000033221 -0.000049702 0.000087121 16 1 -0.000040137 -0.000077033 -0.000016716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774132 RMS 0.000407940 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79844 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742560 -1.145001 -0.335400 2 6 0 -1.530975 0.000873 0.275874 3 1 0 -2.296313 -1.940281 0.126633 4 1 0 -1.365096 -1.337826 -1.322142 5 1 0 -1.913187 0.153353 1.270969 6 6 0 -0.723441 1.140753 -0.291751 7 1 0 -1.200257 2.084871 -0.047997 8 1 0 -0.671238 1.066439 -1.372162 9 6 0 1.743129 -1.144140 0.335385 10 6 0 1.530974 0.001636 -0.275874 11 1 0 2.297276 -1.939140 -0.126659 12 1 0 1.365761 -1.337165 1.322125 13 1 0 1.913110 0.154319 -1.270967 14 6 0 0.722875 1.141108 0.291766 15 1 0 1.199222 2.085466 0.048025 16 1 0 0.670709 1.066753 1.372176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073587 2.091912 0.000000 4 H 1.073928 2.091240 1.824574 0.000000 5 H 2.072500 1.076824 2.416525 3.041092 0.000000 6 C 2.503034 1.507858 3.484501 2.759852 2.198306 7 H 3.287669 2.134787 4.175367 3.655882 2.445139 8 H 2.667034 2.142568 3.731973 2.502884 3.059788 9 C 3.549645 3.469056 4.122440 3.527885 3.990921 10 C 3.469055 3.111262 4.310589 3.357984 3.778622 11 H 4.122440 4.310590 4.600567 3.899196 4.905088 12 H 3.527886 3.357986 3.899197 3.801281 3.602189 13 H 3.990920 3.778622 4.905087 3.602187 4.593690 14 C 3.420234 2.525911 4.317143 3.620696 2.980490 15 H 4.386002 3.442588 5.332128 4.491326 3.862090 16 H 3.692092 2.680558 4.404186 4.145583 2.742456 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 3.420235 4.386002 3.692092 0.000000 10 C 2.525911 3.442588 2.680558 1.315846 0.000000 11 H 4.317144 5.332128 4.404186 1.073587 2.091912 12 H 3.620696 4.491327 4.145583 1.073928 2.091240 13 H 2.980490 3.862090 2.742455 2.072500 1.076824 14 C 1.559590 2.169000 2.172046 2.503034 1.507858 15 H 2.169000 2.401399 2.560072 3.287669 2.134787 16 H 2.172046 2.560072 3.054868 2.667034 2.142568 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 H 2.416525 3.041092 0.000000 14 C 3.484501 2.759852 2.198306 0.000000 15 H 4.175367 3.655882 2.445139 1.085416 0.000000 16 H 3.731973 2.502884 3.059788 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737000 2.7397391 1.9990820 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 222.2974399747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690088098 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. 19 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= 8.98D-15 1.59D-08. Inverted reduced A of dimension 310 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 -0.001459276 0.000484652 -0.000120013 2 6 -0.000316863 -0.000174861 -0.000124497 3 1 -0.000139854 0.000080586 -0.000005282 4 1 -0.000210094 0.000053076 0.000027543 5 1 0.000047741 -0.000021551 -0.000036211 6 6 0.000079906 -0.000325188 -0.000218287 7 1 0.000024893 -0.000040400 -0.000059079 8 1 0.000025773 -0.000056797 0.000014102 9 6 0.001459033 0.000485373 0.000120019 10 6 0.000316952 -0.000174701 0.000124496 11 1 0.000139814 0.000080655 0.000005284 12 1 0.000210067 0.000053180 -0.000027541 13 1 -0.000047729 -0.000021574 0.000036210 14 6 -0.000079744 -0.000325228 0.000218282 15 1 -0.000024873 -0.000040413 0.000059078 16 1 -0.000025745 -0.000056809 -0.000014103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459276 RMS 0.000339897 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11264 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769780 -1.138909 -0.339471 2 6 0 -1.535506 0.000585 0.275359 3 1 0 -2.328943 -1.928993 0.124888 4 1 0 -1.406650 -1.331523 -1.331730 5 1 0 -1.904512 0.152772 1.275544 6 6 0 -0.721954 1.134801 -0.294877 7 1 0 -1.197885 2.081208 -0.058052 8 1 0 -0.665840 1.054753 -1.374702 9 6 0 1.770345 -1.138035 0.339456 10 6 0 1.535505 0.001351 -0.275359 11 1 0 2.329900 -1.927835 -0.124913 12 1 0 1.407311 -1.330842 1.331713 13 1 0 1.904435 0.153733 -1.275542 14 6 0 0.721391 1.135155 0.294892 15 1 0 1.196852 2.081801 0.058080 16 1 0 0.665316 1.055065 1.374716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091759 0.000000 4 H 1.074031 2.091375 1.824645 0.000000 5 H 2.072405 1.076892 2.416174 3.041197 0.000000 6 C 2.503933 1.507806 3.485032 2.761635 2.197509 7 H 3.282592 2.134043 4.170667 3.648639 2.448809 8 H 2.665059 2.142496 3.730606 2.498992 3.061320 9 C 3.604639 3.497029 4.180409 3.594940 4.005872 10 C 3.497029 3.120000 4.338247 3.398345 3.776499 11 H 4.180409 4.338247 4.665535 3.971624 4.921428 12 H 3.594941 3.398346 3.971625 3.874571 3.629385 13 H 4.005872 3.776499 4.921427 3.629384 4.584334 14 C 3.432159 2.526107 4.326944 3.641285 2.970206 15 H 4.396808 3.441576 5.340614 4.512269 3.849913 16 H 3.698871 2.676589 4.408203 4.160973 2.725433 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 3.432159 4.396808 3.698871 0.000000 10 C 2.526107 3.441576 2.676589 1.315806 0.000000 11 H 4.326944 5.340614 4.408204 1.073557 2.091759 12 H 3.641286 4.512270 4.160973 1.074031 2.091375 13 H 2.970205 3.849913 2.725432 2.072405 1.076892 14 C 1.559190 2.168688 2.172192 2.503933 1.507806 15 H 2.168688 2.397551 2.564627 3.282592 2.134043 16 H 2.172192 2.564627 3.054713 2.665059 2.142496 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 H 2.416174 3.041197 0.000000 14 C 3.485032 2.761635 2.197509 0.000000 15 H 4.170667 3.648639 2.448809 1.085487 0.000000 16 H 3.730606 2.498992 3.061320 1.084240 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096771 2.6928255 1.9816925 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 221.9634069816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306775 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 1.42D-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. 19 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= 9.03D-15 1.59D-08. Inverted reduced A of dimension 310 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 -0.001182558 0.000479034 -0.000142994 2 6 -0.000244293 -0.000238942 -0.000104611 3 1 -0.000113194 0.000063918 -0.000008824 4 1 -0.000184609 0.000067149 0.000040903 5 1 0.000052296 -0.000040758 -0.000048133 6 6 0.000047150 -0.000261456 -0.000130039 7 1 0.000016288 -0.000030183 -0.000035122 8 1 0.000014363 -0.000039158 0.000009597 9 6 0.001182318 0.000479617 0.000143001 10 6 0.000244413 -0.000238818 0.000104609 11 1 0.000113162 0.000063975 0.000008825 12 1 0.000184575 0.000067241 -0.000040901 13 1 -0.000052275 -0.000040784 0.000048131 14 6 -0.000047019 -0.000261479 0.000130035 15 1 -0.000016273 -0.000030192 0.000035121 16 1 -0.000014344 -0.000039164 -0.000009597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182558 RMS 0.000283708 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42677 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796774 -1.132202 -0.344914 2 6 0 -1.539130 -0.000712 0.275260 3 1 0 -2.360246 -1.918234 0.121040 4 1 0 -1.449667 -1.322076 -1.343533 5 1 0 -1.893239 0.148717 1.281309 6 6 0 -0.720936 1.129164 -0.296818 7 1 0 -1.196003 2.077247 -0.064653 8 1 0 -0.662585 1.045170 -1.376251 9 6 0 1.797336 -1.131314 0.344899 10 6 0 1.539130 0.000055 -0.275260 11 1 0 2.361198 -1.917061 -0.121066 12 1 0 1.450323 -1.321374 1.343516 13 1 0 1.893164 0.149673 -1.281307 14 6 0 0.720376 1.129517 0.296833 15 1 0 1.194972 2.077839 0.064680 16 1 0 0.662067 1.045481 1.376264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.073527 2.091628 0.000000 4 H 1.074139 2.091530 1.824701 0.000000 5 H 2.072356 1.076967 2.415907 3.041346 0.000000 6 C 2.504698 1.507758 3.485481 2.763193 2.196828 7 H 3.277199 2.133352 4.165791 3.640780 2.452953 8 H 2.662891 2.142356 3.729035 2.494880 3.062803 9 C 3.659710 3.523509 4.237316 3.664727 4.016925 10 C 3.523509 3.127100 4.363716 3.438334 3.771759 11 H 4.237316 4.363717 4.727647 4.046124 4.932984 12 H 3.664727 3.438335 4.046125 3.953502 3.653005 13 H 4.016925 3.771758 4.932983 3.653004 4.572073 14 C 3.444308 2.526509 4.337041 3.661994 2.960092 15 H 4.407116 3.440935 5.348958 4.531733 3.839107 16 H 3.708188 2.674321 4.415152 4.178761 2.709758 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 3.444308 4.407117 3.708188 0.000000 10 C 2.526509 3.440935 2.674321 1.315776 0.000000 11 H 4.337041 5.348958 4.415152 1.073527 2.091628 12 H 3.661994 4.531733 4.178761 1.074139 2.091530 13 H 2.960092 3.839107 2.709758 2.072356 1.076967 14 C 1.558782 2.168264 2.172304 2.504698 1.507758 15 H 2.168264 2.394470 2.567724 3.277199 2.133352 16 H 2.172304 2.567724 3.054676 2.662891 2.142356 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 H 2.415907 3.041346 0.000000 14 C 3.485481 2.763193 2.196828 0.000000 15 H 4.165791 3.640780 2.452953 1.085565 0.000000 16 H 3.729035 2.494880 3.062803 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464637 2.6476807 1.9649690 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 221.6431541420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487897 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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.59D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945093 0.000479734 -0.000158343 2 6 -0.000186218 -0.000300120 -0.000090023 3 1 -0.000091843 0.000047821 -0.000011049 4 1 -0.000165663 0.000082142 0.000063962 5 1 0.000058844 -0.000059824 -0.000069070 6 6 0.000022175 -0.000205113 -0.000060485 7 1 0.000008593 -0.000020484 -0.000015879 8 1 0.000005776 -0.000024477 0.000005129 9 6 0.000944853 0.000480199 0.000158349 10 6 0.000186368 -0.000300026 0.000090020 11 1 0.000091819 0.000047866 0.000011050 12 1 0.000165621 0.000082224 -0.000063959 13 1 -0.000058813 -0.000059853 0.000069068 14 6 -0.000022072 -0.000205123 0.000060481 15 1 -0.000008583 -0.000020488 0.000015879 16 1 -0.000005764 -0.000024479 -0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945093 RMS 0.000240644 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74082 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823211 -1.124903 -0.351775 2 6 0 -1.541606 -0.003156 0.275592 3 1 0 -2.389666 -1.908268 0.114988 4 1 0 -1.493949 -1.309169 -1.357586 5 1 0 -1.878967 0.140715 1.288272 6 6 0 -0.720432 1.123997 -0.297469 7 1 0 -1.194774 2.073051 -0.067387 8 1 0 -0.661654 1.038112 -1.376767 9 6 0 1.823769 -1.124003 0.351760 10 6 0 1.541607 -0.002387 -0.275592 11 1 0 2.390613 -1.907080 -0.115013 12 1 0 1.494598 -1.308445 1.357569 13 1 0 1.878896 0.141664 -1.288271 14 6 0 0.719874 1.124350 0.297483 15 1 0 1.193745 2.073643 0.067414 16 1 0 0.661139 1.038422 1.376781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091519 0.000000 4 H 1.074255 2.091700 1.824747 0.000000 5 H 2.072354 1.077048 2.415728 3.041540 0.000000 6 C 2.505319 1.507713 3.485842 2.764502 2.196274 7 H 3.271501 2.132736 4.160761 3.632290 2.457612 8 H 2.660537 2.142159 3.727266 2.490543 3.064246 9 C 3.714219 3.547936 4.292339 3.736763 4.023285 10 C 3.547935 3.132093 4.386325 3.477497 3.763838 11 H 4.292339 4.386325 4.785810 4.122051 4.938825 12 H 3.736764 3.477497 4.122051 4.037756 3.672303 13 H 4.023284 3.763838 4.938824 3.672302 4.556326 14 C 3.456582 2.527061 4.347335 3.682700 2.950114 15 H 4.416836 3.440723 5.357118 4.549476 3.829916 16 H 3.720198 2.673871 4.425213 4.199088 2.695524 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 3.456582 4.416836 3.720198 0.000000 10 C 2.527061 3.440723 2.673871 1.315753 0.000000 11 H 4.347335 5.357118 4.425214 1.073499 2.091519 12 H 3.682700 4.549476 4.199089 1.074255 2.091700 13 H 2.950114 3.829916 2.695524 2.072354 1.077048 14 C 1.558348 2.167726 2.172365 2.505319 1.507713 15 H 2.167726 2.392319 2.569142 3.271501 2.132736 16 H 2.172365 2.569142 3.054801 2.660537 2.142159 11 12 13 14 15 11 H 0.000000 12 H 1.824747 0.000000 13 H 2.415728 3.041540 0.000000 14 C 3.485842 2.764502 2.196274 0.000000 15 H 4.160761 3.632290 2.457612 1.085653 0.000000 16 H 3.727266 2.490543 3.064246 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835027 2.6049379 1.9491879 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 221.3421640248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639813 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-15 1.53D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748093 0.000484271 -0.000166403 2 6 -0.000144941 -0.000354466 -0.000080283 3 1 -0.000075072 0.000033524 -0.000013071 4 1 -0.000152908 0.000097293 0.000097750 5 1 0.000066909 -0.000077838 -0.000100225 6 6 0.000004374 -0.000156737 -0.000009324 7 1 0.000003187 -0.000013281 -0.000001744 8 1 -0.000000529 -0.000013026 0.000003077 9 6 0.000747852 0.000484639 0.000166410 10 6 0.000145118 -0.000354393 0.000080279 11 1 0.000075056 0.000033561 0.000013072 12 1 0.000152859 0.000097370 -0.000097747 13 1 -0.000066869 -0.000077872 0.000100223 14 6 -0.000004296 -0.000156739 0.000009322 15 1 -0.000003180 -0.000013282 0.000001744 16 1 0.000000535 -0.000013025 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748093 RMS 0.000211138 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05482 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848762 -1.117091 -0.359907 2 6 0 -1.542819 -0.006770 0.276293 3 1 0 -2.416795 -1.899267 0.106874 4 1 0 -1.539061 -1.292824 -1.373553 5 1 0 -1.861663 0.128681 1.296197 6 6 0 -0.720431 1.119405 -0.296852 7 1 0 -1.194270 2.068691 -0.066220 8 1 0 -0.662993 1.033756 -1.376291 9 6 0 1.849316 -1.116178 0.359892 10 6 0 1.542822 -0.006000 -0.276293 11 1 0 2.417737 -1.898066 -0.106899 12 1 0 1.539703 -1.292078 1.373536 13 1 0 1.861599 0.129622 -1.296195 14 6 0 0.719875 1.119758 0.296866 15 1 0 1.193243 2.069282 0.066247 16 1 0 0.662480 1.034067 1.376304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074372 2.091875 1.824789 0.000000 5 H 2.072388 1.077132 2.415623 3.041762 0.000000 6 C 2.505797 1.507676 3.486119 2.765554 2.195848 7 H 3.265549 2.132214 4.155625 3.623228 2.462768 8 H 2.658049 2.141920 3.725349 2.486057 3.065642 9 C 3.767478 3.569924 4.344761 3.810136 4.024637 10 C 3.569924 3.134730 4.405660 3.515380 3.752517 11 H 4.344761 4.405660 4.839255 4.198450 4.938588 12 H 3.810136 3.515381 4.198450 4.126171 3.686981 13 H 4.024637 3.752517 4.938587 3.686980 4.536869 14 C 3.468824 2.527701 4.357673 3.703194 2.940278 15 H 4.425875 3.440952 5.365017 4.565333 3.822455 16 H 3.734734 2.675203 4.438224 4.221720 2.682804 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 3.468824 4.425875 3.734734 0.000000 10 C 2.527701 3.440952 2.675203 1.315737 0.000000 11 H 4.357673 5.365017 4.438224 1.073474 2.091431 12 H 3.703194 4.565333 4.221720 1.074372 2.091875 13 H 2.940278 3.822455 2.682804 2.072388 1.077132 14 C 1.557878 2.167085 2.172366 2.505797 1.507676 15 H 2.167085 2.391186 2.568821 3.265549 2.132214 16 H 2.172366 2.568821 3.055104 2.658049 2.141920 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 H 2.415623 3.041762 0.000000 14 C 3.486119 2.765554 2.195848 0.000000 15 H 4.155625 3.623228 2.462768 1.085752 0.000000 16 H 3.725349 2.486057 3.065642 1.084354 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203239 2.5650992 1.9345489 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 221.0649507422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770131 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.48D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591398 0.000488270 -0.000168522 2 6 -0.000119619 -0.000397010 -0.000074222 3 1 -0.000061765 0.000022359 -0.000015884 4 1 -0.000144722 0.000110798 0.000139136 5 1 0.000075130 -0.000093088 -0.000138889 6 6 -0.000007659 -0.000116580 0.000025184 7 1 0.000000962 -0.000010147 0.000007363 8 1 -0.000005211 -0.000004813 0.000005064 9 6 0.000591155 0.000488560 0.000168528 10 6 0.000119816 -0.000396949 0.000074217 11 1 0.000061754 0.000022390 0.000015885 12 1 0.000144666 0.000110871 -0.000139133 13 1 -0.000075083 -0.000093127 0.000138887 14 6 0.000007717 -0.000116575 -0.000025185 15 1 -0.000000957 -0.000010147 -0.000007363 16 1 0.000005214 -0.000004811 -0.000005065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591398 RMS 0.000193569 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36885 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873245 -1.108868 -0.369006 2 6 0 -1.542827 -0.011449 0.277231 3 1 0 -2.441550 -1.891242 0.097063 4 1 0 -1.584518 -1.273408 -1.390808 5 1 0 -1.841678 0.112972 1.304649 6 6 0 -0.720864 1.115396 -0.295131 7 1 0 -1.194446 2.064216 -0.061560 8 1 0 -0.666293 1.031944 -1.374951 9 6 0 1.873795 -1.107943 0.368991 10 6 0 1.542833 -0.010680 -0.277231 11 1 0 2.442488 -1.890029 -0.097088 12 1 0 1.585150 -1.272640 1.390791 13 1 0 1.841622 0.113903 -1.304647 14 6 0 0.720310 1.115750 0.295145 15 1 0 1.193421 2.064808 0.061587 16 1 0 0.665781 1.032256 1.374965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074484 2.092040 1.824824 0.000000 5 H 2.072440 1.077209 2.415571 3.041984 0.000000 6 C 2.506150 1.507648 3.486324 2.766368 2.195535 7 H 3.259410 2.131791 4.150432 3.613695 2.468357 8 H 2.655509 2.141654 3.723356 2.481539 3.066968 9 C 3.819025 3.589433 4.394281 3.883839 4.021297 10 C 3.589433 3.135080 4.421755 3.551741 3.737987 11 H 4.394281 4.421755 4.887896 4.274426 4.932643 12 H 3.883839 3.551741 4.274426 4.217119 3.697363 13 H 4.021297 3.737987 4.932643 3.697363 4.513882 14 C 3.480883 2.528377 4.367906 3.723271 2.930605 15 H 4.434193 3.441569 5.372579 4.579310 3.816634 16 H 3.751333 2.678113 4.453693 4.246108 2.671588 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 3.480883 4.434193 3.751333 0.000000 10 C 2.528377 3.441569 2.678113 1.315723 0.000000 11 H 4.367906 5.372579 4.453693 1.073453 2.091360 12 H 3.723271 4.579310 4.246108 1.074484 2.092040 13 H 2.930605 3.816634 2.671588 2.072440 1.077209 14 C 1.557372 2.166360 2.172306 2.506150 1.507648 15 H 2.166360 2.391040 2.566902 3.259410 2.131791 16 H 2.172306 2.566902 3.055562 2.655509 2.141654 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 H 2.415571 3.041984 0.000000 14 C 3.486324 2.766368 2.195535 0.000000 15 H 4.150432 3.613695 2.468357 1.085861 0.000000 16 H 3.723356 2.481539 3.066968 1.084414 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567758 2.5283068 1.9210833 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 220.8132008363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884983 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-15 1.40D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471906 0.000488258 -0.000166063 2 6 -0.000106602 -0.000424906 -0.000070877 3 1 -0.000051011 0.000014916 -0.000019616 4 1 -0.000138632 0.000120698 0.000181733 5 1 0.000081629 -0.000103946 -0.000179123 6 6 -0.000015521 -0.000084683 0.000046156 7 1 0.000001632 -0.000011048 0.000012220 8 1 -0.000008731 0.000000534 0.000010687 9 6 0.000471664 0.000488489 0.000166069 10 6 0.000106813 -0.000424852 0.000070871 11 1 0.000051003 0.000014941 0.000019616 12 1 0.000138572 0.000120769 -0.000181731 13 1 -0.000081577 -0.000103988 0.000179120 14 6 0.000015563 -0.000084674 -0.000046157 15 1 -0.000001626 -0.000011049 -0.000012221 16 1 0.000008730 0.000000539 -0.000010687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488489 RMS 0.000184298 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68297 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896683 -1.100321 -0.378718 2 6 0 -1.541819 -0.017010 0.278246 3 1 0 -2.464187 -1.884048 0.086012 4 1 0 -1.629971 -1.251465 -1.408643 5 1 0 -1.819572 0.094214 1.313139 6 6 0 -0.721625 1.111890 -0.292555 7 1 0 -1.195167 2.059645 -0.054105 8 1 0 -0.671103 1.032255 -1.372925 9 6 0 1.897229 -1.099384 0.378703 10 6 0 1.541827 -0.016241 -0.278247 11 1 0 2.465122 -1.882824 -0.086037 12 1 0 1.630592 -1.250674 1.408627 13 1 0 1.819525 0.095134 -1.313137 14 6 0 0.721073 1.112244 0.292569 15 1 0 1.194145 2.060237 0.054132 16 1 0 0.670591 1.032570 1.372939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091303 0.000000 4 H 1.074582 2.092187 1.824849 0.000000 5 H 2.072495 1.077274 2.415551 3.042186 0.000000 6 C 2.506404 1.507629 3.486471 2.766982 2.195314 7 H 3.253134 2.131460 4.145210 3.603787 2.474300 8 H 2.652993 2.141371 3.721354 2.477111 3.068199 9 C 3.868779 3.606754 4.441094 3.957130 4.014032 10 C 3.606754 3.133458 4.435035 3.586625 3.720714 11 H 4.441094 4.435036 4.932311 4.349447 4.921888 12 H 3.957130 3.586625 4.349448 4.309094 3.704251 13 H 4.014032 3.720714 4.921887 3.704251 4.487801 14 C 3.492666 2.529051 4.377935 3.742813 2.921100 15 H 4.441813 3.442481 5.379758 4.591592 3.812195 16 H 3.769405 2.682298 4.470981 4.271604 2.661766 6 7 8 9 10 6 C 0.000000 7 H 1.085974 0.000000 8 H 1.084479 1.751987 0.000000 9 C 3.492666 4.441813 3.769405 0.000000 10 C 2.529051 3.442481 2.682298 1.315710 0.000000 11 H 4.377935 5.379758 4.470981 1.073436 2.091303 12 H 3.742813 4.591592 4.271604 1.074582 2.092187 13 H 2.921100 3.812195 2.661766 2.072495 1.077274 14 C 1.556839 2.165578 2.172193 2.506404 1.507629 15 H 2.165578 2.391762 2.563667 3.253134 2.131460 16 H 2.172193 2.563667 3.056127 2.652993 2.141371 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 H 2.415551 3.042186 0.000000 14 C 3.486471 2.766982 2.195314 0.000000 15 H 4.145210 3.603786 2.474300 1.085974 0.000000 16 H 3.721354 2.477111 3.068199 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930883 2.4943132 1.9086528 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 220.5853944820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988735 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.30D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383304 0.000483713 -0.000159964 2 6 -0.000101622 -0.000439347 -0.000069828 3 1 -0.000042385 0.000010704 -0.000023613 4 1 -0.000132509 0.000126100 0.000219802 5 1 0.000085029 -0.000109894 -0.000215395 6 6 -0.000020470 -0.000060656 0.000057370 7 1 0.000003972 -0.000014446 0.000014086 8 1 -0.000011266 0.000003678 0.000017947 9 6 0.000383064 0.000483900 0.000159970 10 6 0.000101840 -0.000439296 0.000069823 11 1 0.000042379 0.000010725 0.000023613 12 1 0.000132446 0.000126168 -0.000219799 13 1 -0.000084974 -0.000109938 0.000215393 14 6 0.000020500 -0.000060645 -0.000057371 15 1 -0.000003965 -0.000014448 -0.000014086 16 1 0.000011264 0.000003684 -0.000017947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483900 RMS 0.000179459 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99718 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919238 -1.091504 -0.388732 2 6 0 -1.540030 -0.023260 0.279193 3 1 0 -2.485142 -1.877465 0.074141 4 1 0 -1.675255 -1.227527 -1.426456 5 1 0 -1.795916 0.073069 1.321243 6 6 0 -0.722607 1.108760 -0.289378 7 1 0 -1.196275 2.054969 -0.044602 8 1 0 -0.676963 1.034186 -1.370392 9 6 0 1.919780 -1.090556 0.388717 10 6 0 1.540041 -0.022492 -0.279193 11 1 0 2.486073 -1.876230 -0.074166 12 1 0 1.675864 -1.226715 1.426440 13 1 0 1.795880 0.073978 -1.321242 14 6 0 0.722057 1.109115 0.289392 15 1 0 1.195255 2.055561 0.044629 16 1 0 0.676450 1.034504 1.370406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074664 2.092316 1.824863 0.000000 5 H 2.072548 1.077323 2.415550 3.042362 0.000000 6 C 2.506583 1.507621 3.486576 2.767440 2.195165 7 H 3.246751 2.131207 4.139965 3.593567 2.480530 8 H 2.650559 2.141076 3.719394 2.472868 3.069316 9 C 3.916949 3.622347 4.485701 4.029627 4.003752 10 C 3.622347 3.130276 4.446107 3.620283 3.701235 11 H 4.485701 4.446107 4.973427 4.423365 4.907379 12 H 4.029627 3.620283 4.423365 4.401025 3.708607 13 H 4.003751 3.701235 4.907379 3.708607 4.459118 14 C 3.504143 2.529706 4.387723 3.761800 2.911751 15 H 4.448808 3.443588 5.386547 4.602455 3.808822 16 H 3.788412 2.687451 4.489490 4.297643 2.653181 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 3.504143 4.448808 3.788413 0.000000 10 C 2.529706 3.443588 2.687451 1.315700 0.000000 11 H 4.387723 5.386547 4.489490 1.073421 2.091258 12 H 3.761800 4.602455 4.297643 1.074664 2.092316 13 H 2.911751 3.808822 2.653181 2.072548 1.077323 14 C 1.556287 2.164761 2.172040 2.506583 1.507621 15 H 2.164761 2.393194 2.559432 3.246751 2.131207 16 H 2.172040 2.559432 3.056746 2.650559 2.141076 11 12 13 14 15 11 H 0.000000 12 H 1.824863 0.000000 13 H 2.415550 3.042362 0.000000 14 C 3.486576 2.767440 2.195165 0.000000 15 H 4.139965 3.593567 2.480530 1.086088 0.000000 16 H 3.719394 2.472868 3.069316 1.084544 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297349 2.4626493 1.8970280 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 220.3780083628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084192 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= 7.80D-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= 8.81D-15 1.30D-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 -0.000317627 0.000476110 -0.000150894 2 6 -0.000101463 -0.000444040 -0.000070852 3 1 -0.000035661 0.000008687 -0.000027144 4 1 -0.000125268 0.000127352 0.000250830 5 1 0.000085015 -0.000111545 -0.000245156 6 6 -0.000023353 -0.000043412 0.000062231 7 1 0.000006745 -0.000018591 0.000014162 8 1 -0.000012902 0.000005310 0.000024894 9 6 0.000317391 0.000476265 0.000150901 10 6 0.000101683 -0.000443990 0.000070846 11 1 0.000035657 0.000008704 0.000027144 12 1 0.000125205 0.000127417 -0.000250828 13 1 -0.000084959 -0.000111590 0.000245154 14 6 0.000023375 -0.000043399 -0.000062232 15 1 -0.000006736 -0.000018594 -0.000014162 16 1 0.000012899 0.000005317 -0.000024894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476265 RMS 0.000176448 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31144 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941118 -1.082443 -0.398818 2 6 0 -1.537677 -0.030038 0.279958 3 1 0 -2.504864 -1.871273 0.061768 4 1 0 -1.720329 -1.202022 -1.443806 5 1 0 -1.771185 0.050093 1.328649 6 6 0 -0.723724 1.105882 -0.285811 7 1 0 -1.197632 2.050164 -0.033679 8 1 0 -0.683498 1.037284 -1.367498 9 6 0 1.941655 -1.081485 0.398804 10 6 0 1.537692 -0.029272 -0.279958 11 1 0 2.505792 -1.870029 -0.061792 12 1 0 1.720925 -1.201187 1.443790 13 1 0 1.771160 0.050989 -1.328649 14 6 0 0.723175 1.106237 0.285826 15 1 0 1.196614 2.050757 0.033706 16 1 0 0.682983 1.037605 1.367512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091221 0.000000 4 H 1.074731 2.092431 1.824869 0.000000 5 H 2.072597 1.077358 2.415558 3.042513 0.000000 6 C 2.506708 1.507623 3.486649 2.767778 2.195073 7 H 3.240266 2.131018 4.134686 3.583069 2.487003 8 H 2.648243 2.140773 3.717510 2.468873 3.070313 9 C 3.963853 3.636676 4.528674 4.101203 3.991273 10 C 3.636676 3.125923 4.455559 3.653024 3.680025 11 H 4.528674 4.455559 5.012180 4.496253 4.890065 12 H 4.101203 3.653024 4.496253 4.492264 3.711306 13 H 3.991273 3.680025 4.890065 3.711306 4.428255 14 C 3.515326 2.530338 4.397273 3.780264 2.902543 15 H 4.455265 3.444807 5.392963 4.612176 3.806228 16 H 3.807943 2.693319 4.508759 4.323811 2.645682 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 3.515326 4.455265 3.807943 0.000000 10 C 2.530338 3.444807 2.693319 1.315696 0.000000 11 H 4.397273 5.392963 4.508759 1.073407 2.091221 12 H 3.780264 4.612176 4.323811 1.074731 2.092431 13 H 2.902543 3.806228 2.645682 2.072597 1.077358 14 C 1.555727 2.163927 2.171857 2.506708 1.507623 15 H 2.163927 2.395194 2.554471 3.240266 2.131018 16 H 2.171857 2.554471 3.057376 2.648243 2.140773 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 H 2.415558 3.042513 0.000000 14 C 3.486649 2.767778 2.195073 0.000000 15 H 4.134686 3.583069 2.487003 1.086199 0.000000 16 H 3.717510 2.468873 3.070313 1.084606 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672505 2.4328177 1.8859731 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 220.1870638012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691173008 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= 8.58D-15 1.37D-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 -0.000267232 0.000466963 -0.000139399 2 6 -0.000104231 -0.000442620 -0.000073596 3 1 -0.000030528 0.000007916 -0.000029836 4 1 -0.000116660 0.000125373 0.000275039 5 1 0.000082027 -0.000109942 -0.000268475 6 6 -0.000024759 -0.000031377 0.000063179 7 1 0.000009243 -0.000022403 0.000013273 8 1 -0.000013761 0.000005976 0.000030549 9 6 0.000267001 0.000467093 0.000139405 10 6 0.000104451 -0.000442569 0.000073590 11 1 0.000030524 0.000007930 0.000029836 12 1 0.000116597 0.000125434 -0.000275037 13 1 -0.000081972 -0.000109986 0.000268473 14 6 0.000024775 -0.000031364 -0.000063180 15 1 -0.000009232 -0.000022408 -0.000013273 16 1 0.000013758 0.000005983 -0.000030549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467093 RMS 0.000173968 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62574 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962508 -1.073146 -0.408821 2 6 0 -1.534933 -0.037225 0.280461 3 1 0 -2.523733 -1.865294 0.049112 4 1 0 -1.765201 -1.175254 -1.460397 5 1 0 -1.745734 0.025696 1.335142 6 6 0 -0.724913 1.103153 -0.282009 7 1 0 -1.199134 2.045207 -0.021807 8 1 0 -0.690433 1.041199 -1.364353 9 6 0 1.963041 -1.072178 0.408807 10 6 0 1.534951 -0.036460 -0.280461 11 1 0 2.524658 -1.864040 -0.049137 12 1 0 1.765784 -1.174397 1.460381 13 1 0 1.745721 0.026580 -1.335142 14 6 0 0.724365 1.103509 0.282023 15 1 0 1.198119 2.045802 0.021834 16 1 0 0.689916 1.041524 1.364367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092539 1.824867 0.000000 5 H 2.072645 1.077381 2.415574 3.042647 0.000000 6 C 2.506791 1.507636 3.486698 2.768020 2.195032 7 H 3.233674 2.130881 4.129359 3.572303 2.493694 8 H 2.646068 2.140466 3.715720 2.465161 3.071186 9 C 4.009794 3.650126 4.570508 4.171850 3.977240 10 C 3.650126 3.120709 4.463873 3.685119 3.657449 11 H 4.570508 4.463873 5.049347 4.568257 4.870686 12 H 4.171850 3.685119 4.568257 4.582445 3.713041 13 H 3.977240 3.657449 4.870686 3.713041 4.395530 14 C 3.526242 2.530949 4.406606 3.798253 2.893464 15 H 4.461263 3.446080 5.399036 4.620982 3.804193 16 H 3.827712 2.699723 4.528468 4.349827 2.639157 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 3.526242 4.461263 3.827712 0.000000 10 C 2.530949 3.446080 2.699723 1.315699 0.000000 11 H 4.406606 5.399036 4.528468 1.073393 2.091191 12 H 3.798253 4.620982 4.349827 1.074787 2.092539 13 H 2.893464 3.804192 2.639157 2.072645 1.077381 14 C 1.555166 2.163091 2.171657 2.506791 1.507636 15 H 2.163091 2.397651 2.548994 3.233674 2.130881 16 H 2.171657 2.548994 3.057986 2.646068 2.140466 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 H 2.415574 3.042647 0.000000 14 C 3.486698 2.768020 2.195032 0.000000 15 H 4.129359 3.572303 2.493694 1.086305 0.000000 16 H 3.715720 2.465161 3.071186 1.084664 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061170 2.4044010 1.8752919 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 220.0090789486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256032 A.U. after 10 cycles Convg = 0.2371D-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= 8.31D-15 1.43D-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 -0.000225877 0.000456922 -0.000125854 2 6 -0.000108962 -0.000437417 -0.000077565 3 1 -0.000026571 0.000007766 -0.000031635 4 1 -0.000106770 0.000121026 0.000293789 5 1 0.000076717 -0.000105989 -0.000286554 6 6 -0.000025101 -0.000022955 0.000061672 7 1 0.000011239 -0.000025486 0.000011861 8 1 -0.000014000 0.000006031 0.000034744 9 6 0.000225651 0.000457032 0.000125860 10 6 0.000109179 -0.000437364 0.000077560 11 1 0.000026567 0.000007779 0.000031635 12 1 0.000106710 0.000121083 -0.000293788 13 1 -0.000076665 -0.000106031 0.000286552 14 6 0.000025112 -0.000022942 -0.000061673 15 1 -0.000011226 -0.000025491 -0.000011862 16 1 0.000013997 0.000006038 -0.000034744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457032 RMS 0.000171456 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94005 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983553 -1.063617 -0.418641 2 6 0 -1.531926 -0.044737 0.280650 3 1 0 -2.542032 -1.859393 0.036316 4 1 0 -1.809890 -1.147435 -1.476035 5 1 0 -1.719824 0.000173 1.340580 6 6 0 -0.726131 1.100495 -0.278079 7 1 0 -1.200711 2.040080 -0.009317 8 1 0 -0.697577 1.045680 -1.361034 9 6 0 1.984080 -1.062638 0.418627 10 6 0 1.531948 -0.043973 -0.280650 11 1 0 2.542954 -1.858131 -0.036341 12 1 0 1.810460 -1.146556 1.476020 13 1 0 1.719824 0.001044 -1.340580 14 6 0 0.725585 1.100852 0.278093 15 1 0 1.199698 2.040676 0.009344 16 1 0 0.697058 1.046008 1.361048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074833 2.092642 1.824862 0.000000 5 H 2.072694 1.077393 2.415598 3.042768 0.000000 6 C 2.506840 1.507661 3.486729 2.768181 2.195038 7 H 3.226968 2.130786 4.123969 3.561266 2.500585 8 H 2.644044 2.140157 3.714034 2.461751 3.071937 9 C 4.055013 3.662985 4.611580 4.241598 3.962130 10 C 3.662985 3.114864 4.471412 3.716780 3.633780 11 H 4.611580 4.471412 5.085506 4.639512 4.849792 12 H 4.241598 3.716780 4.639512 4.671356 3.714328 13 H 3.962130 3.633780 4.849792 3.714328 4.361170 14 C 3.536918 2.531548 4.415748 3.815809 2.884510 15 H 4.466866 3.447365 5.404795 4.629042 3.802559 16 H 3.847529 2.706539 4.548403 4.375503 2.633535 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.536918 4.466866 3.847529 0.000000 10 C 2.531548 3.447365 2.706539 1.315709 0.000000 11 H 4.415748 5.404795 4.548403 1.073380 2.091169 12 H 3.815809 4.629042 4.375503 1.074833 2.092642 13 H 2.884510 3.802559 2.633535 2.072694 1.077393 14 C 1.554609 2.162260 2.171445 2.506840 1.507661 15 H 2.162260 2.400482 2.543149 3.226968 2.130786 16 H 2.171445 2.543149 3.058552 2.644044 2.140157 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 H 2.415598 3.042768 0.000000 14 C 3.486729 2.768181 2.195038 0.000000 15 H 4.123969 3.561266 2.500585 1.086406 0.000000 16 H 3.714034 2.461751 3.071937 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467292 2.3770859 1.8648371 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 219.8413378090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333526 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= 8.00D-15 1.47D-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 -0.000188870 0.000445852 -0.000110416 2 6 -0.000115236 -0.000429493 -0.000082232 3 1 -0.000023373 0.000007884 -0.000032619 4 1 -0.000095713 0.000114888 0.000308490 5 1 0.000069626 -0.000100277 -0.000300662 6 6 -0.000024647 -0.000016829 0.000058445 7 1 0.000012747 -0.000027795 0.000010116 8 1 -0.000013753 0.000005677 0.000037664 9 6 0.000188649 0.000445944 0.000110422 10 6 0.000115449 -0.000429437 0.000082226 11 1 0.000023369 0.000007895 0.000032619 12 1 0.000095656 0.000114939 -0.000308488 13 1 -0.000069576 -0.000100315 0.000300660 14 6 0.000024656 -0.000016816 -0.000058446 15 1 -0.000012734 -0.000027801 -0.000010116 16 1 0.000013750 0.000005685 -0.000037664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445944 RMS 0.000168651 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25436 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004358 -1.053855 -0.428211 2 6 0 -1.528753 -0.052513 0.280487 3 1 0 -2.559974 -1.853473 0.023474 4 1 0 -1.854406 -1.118716 -1.490594 5 1 0 -1.693650 -0.026267 1.344867 6 6 0 -0.727351 1.097853 -0.274097 7 1 0 -1.202312 2.034767 0.003555 8 1 0 -0.704798 1.050542 -1.357597 9 6 0 2.004880 -1.052866 0.428197 10 6 0 1.528779 -0.051751 -0.280488 11 1 0 2.560893 -1.852202 -0.023498 12 1 0 1.854961 -1.117815 1.490580 13 1 0 1.693663 -0.025408 -1.344867 14 6 0 0.726806 1.098210 0.274111 15 1 0 1.201302 2.035364 -0.003528 16 1 0 0.704277 1.050874 1.357611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074873 2.092742 1.824855 0.000000 5 H 2.072747 1.077397 2.415632 3.042881 0.000000 6 C 2.506859 1.507697 3.486744 2.768266 2.195091 7 H 3.220137 2.130727 4.118502 3.549953 2.507667 8 H 2.642177 2.139848 3.712457 2.458651 3.072565 9 C 4.099686 3.675471 4.652168 4.310474 3.946304 10 C 3.675471 3.108568 4.478448 3.748161 3.609221 11 H 4.652168 4.478448 5.121083 4.710121 4.827795 12 H 4.310474 3.748161 4.710121 4.758865 3.715555 13 H 3.946304 3.609221 4.827795 3.715555 4.325339 14 C 3.547378 2.532143 4.424723 3.832962 2.875686 15 H 4.472123 3.448637 5.410266 4.636479 3.801215 16 H 3.867265 2.713684 4.568422 4.400710 2.628773 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084767 1.751843 0.000000 9 C 3.547378 4.472123 3.867265 0.000000 10 C 2.532143 3.448637 2.713684 1.315727 0.000000 11 H 4.424723 5.410266 4.568422 1.073368 2.091155 12 H 3.832962 4.636479 4.400710 1.074873 2.092742 13 H 2.875686 3.801215 2.628773 2.072747 1.077397 14 C 1.554060 2.161443 2.171228 2.506859 1.507697 15 H 2.161443 2.403625 2.537045 3.220137 2.130727 16 H 2.171228 2.537045 3.059059 2.642177 2.139848 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 H 2.415632 3.042881 0.000000 14 C 3.486744 2.768266 2.195091 0.000000 15 H 4.118502 3.549953 2.507667 1.086502 0.000000 16 H 3.712457 2.458651 3.072565 1.084767 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894068 2.3506437 1.8545008 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 219.6817705601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405286 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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152788 0.000433181 -0.000093044 2 6 -0.000122925 -0.000419083 -0.000087112 3 1 -0.000020589 0.000008072 -0.000032866 4 1 -0.000083522 0.000107260 0.000320157 5 1 0.000061096 -0.000093115 -0.000311701 6 6 -0.000023550 -0.000012031 0.000053786 7 1 0.000013848 -0.000029387 0.000008092 8 1 -0.000013108 0.000005020 0.000039542 9 6 0.000152573 0.000433255 0.000093049 10 6 0.000123133 -0.000419023 0.000087106 11 1 0.000020585 0.000008082 0.000032866 12 1 0.000083468 0.000107306 -0.000320156 13 1 -0.000061050 -0.000093150 0.000311700 14 6 0.000023556 -0.000012019 -0.000053786 15 1 -0.000013834 -0.000029394 -0.000008093 16 1 0.000013106 0.000005027 -0.000039542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433255 RMS 0.000165399 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56867 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025005 -1.043860 -0.437483 2 6 0 -1.525493 -0.060506 0.279950 3 1 0 -2.577724 -1.847457 0.010653 4 1 0 -1.898747 -1.089214 -1.503984 5 1 0 -1.667377 -0.053453 1.347935 6 6 0 -0.728550 1.095180 -0.270120 7 1 0 -1.203902 2.029257 0.016628 8 1 0 -0.711996 1.055645 -1.354084 9 6 0 2.025522 -1.042861 0.437469 10 6 0 1.525523 -0.059745 -0.279950 11 1 0 2.578640 -1.846177 -0.010677 12 1 0 1.899287 -1.088291 1.503970 13 1 0 1.667403 -0.052608 -1.347936 14 6 0 0.728007 1.095537 0.270134 15 1 0 1.202895 2.029855 -0.016601 16 1 0 0.711472 1.055980 1.354098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092840 1.824848 0.000000 5 H 2.072805 1.077392 2.415679 3.042988 0.000000 6 C 2.506849 1.507748 3.486744 2.768276 2.195189 7 H 3.213172 2.130697 4.112947 3.538351 2.514929 8 H 2.640467 2.139541 3.710990 2.455863 3.073070 9 C 4.143949 3.687756 4.692486 4.378502 3.930061 10 C 3.687756 3.101966 4.485198 3.779377 3.583945 11 H 4.692486 4.485198 5.156409 4.780163 4.805034 12 H 4.378502 3.779377 4.780163 4.844879 3.717032 13 H 3.930061 3.583945 4.805034 3.717032 4.288179 14 C 3.557642 2.532745 4.433554 3.849736 2.867001 15 H 4.477075 3.449877 5.415475 4.643391 3.800078 16 H 3.886823 2.721094 4.588420 4.425351 2.624843 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 3.557642 4.477075 3.886823 0.000000 10 C 2.532745 3.449877 2.721094 1.315753 0.000000 11 H 4.433554 5.415475 4.588420 1.073356 2.091149 12 H 3.849736 4.643391 4.425351 1.074906 2.092840 13 H 2.867001 3.800078 2.624843 2.072805 1.077392 14 C 1.553523 2.160642 2.171010 2.506849 1.507748 15 H 2.160642 2.407027 2.530762 3.213172 2.130697 16 H 2.171010 2.530762 3.059495 2.640467 2.139541 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 H 2.415679 3.042988 0.000000 14 C 3.486744 2.768276 2.195189 0.000000 15 H 4.112947 3.538351 2.514929 1.086593 0.000000 16 H 3.710990 2.455863 3.073070 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344244 2.3248985 1.8441998 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 219.5287040719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470723 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= 7.32D-15 1.52D-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 -0.000115121 0.000418170 -0.000073569 2 6 -0.000132038 -0.000405994 -0.000091785 3 1 -0.000017957 0.000008204 -0.000032396 4 1 -0.000070162 0.000098263 0.000329324 5 1 0.000051310 -0.000084639 -0.000320110 6 6 -0.000021880 -0.000007891 0.000047744 7 1 0.000014605 -0.000030298 0.000005796 8 1 -0.000012114 0.000004110 0.000040524 9 6 0.000114913 0.000418226 0.000073575 10 6 0.000132240 -0.000405929 0.000091780 11 1 0.000017953 0.000008212 0.000032396 12 1 0.000070113 0.000098302 -0.000329323 13 1 -0.000051268 -0.000084668 0.000320109 14 6 0.000021884 -0.000007879 -0.000047744 15 1 -0.000014590 -0.000030305 -0.000005796 16 1 0.000012111 0.000004116 -0.000040524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418226 RMS 0.000161600 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88298 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045566 -1.033632 -0.446419 2 6 0 -1.522222 -0.068672 0.279017 3 1 0 -2.595432 -1.841274 -0.002088 4 1 0 -1.942904 -1.059035 -1.516138 5 1 0 -1.641160 -0.081235 1.349739 6 6 0 -0.729714 1.092434 -0.266199 7 1 0 -1.205454 2.023541 0.029743 8 1 0 -0.719083 1.060860 -1.350538 9 6 0 2.046078 -1.032623 0.446406 10 6 0 1.522256 -0.067913 -0.279018 11 1 0 2.596346 -1.839985 0.002064 12 1 0 1.943430 -1.058091 1.516125 13 1 0 1.641200 -0.080403 -1.349740 14 6 0 0.729172 1.092792 0.266213 15 1 0 1.204449 2.024140 -0.029716 16 1 0 0.718556 1.061199 1.350552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074935 2.092935 1.824839 0.000000 5 H 2.072869 1.077380 2.415741 3.043089 0.000000 6 C 2.506811 1.507812 3.486732 2.768212 2.195333 7 H 3.206061 2.130689 4.107292 3.526452 2.522363 8 H 2.638917 2.139235 3.709634 2.453389 3.073451 9 C 4.187922 3.699999 4.732725 4.445701 3.913678 10 C 3.699999 3.095198 4.491866 3.810528 3.558122 11 H 4.732725 4.491866 5.191780 4.849702 4.781829 12 H 4.445701 3.810528 4.849702 4.929321 3.719034 13 H 3.913678 3.558122 4.781829 3.719034 4.249832 14 C 3.567730 2.533365 4.442265 3.866152 2.858468 15 H 4.481764 3.451074 5.420450 4.649866 3.799078 16 H 3.906122 2.728714 4.608308 4.449346 2.621720 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 3.567730 4.481764 3.906122 0.000000 10 C 2.533365 3.451074 2.728714 1.315787 0.000000 11 H 4.442265 5.420450 4.608308 1.073344 2.091152 12 H 3.866152 4.649866 4.449346 1.074935 2.092935 13 H 2.858468 3.799078 2.621720 2.072869 1.077380 14 C 1.553000 2.159858 2.170794 2.506811 1.507812 15 H 2.159858 2.410636 2.524372 3.206061 2.130689 16 H 2.170794 2.524372 3.059852 2.638917 2.139235 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 H 2.415741 3.043089 0.000000 14 C 3.486732 2.768212 2.195333 0.000000 15 H 4.107292 3.526452 2.522363 1.086679 0.000000 16 H 3.709634 2.453389 3.073451 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4820439 2.2996972 1.8338617 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 219.3806087506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528923 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-15 1.53D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073978 0.000400060 -0.000051790 2 6 -0.000142596 -0.000389869 -0.000095891 3 1 -0.000015286 0.000008173 -0.000031165 4 1 -0.000055572 0.000087927 0.000336068 5 1 0.000040366 -0.000074906 -0.000325885 6 6 -0.000019664 -0.000003939 0.000040290 7 1 0.000015036 -0.000030495 0.000003231 8 1 -0.000010787 0.000002984 0.000040646 9 6 0.000073779 0.000400096 0.000051795 10 6 0.000142790 -0.000389799 0.000095886 11 1 0.000015282 0.000008180 0.000031165 12 1 0.000055528 0.000087959 -0.000336067 13 1 -0.000040328 -0.000074930 0.000325884 14 6 0.000019666 -0.000003929 -0.000040290 15 1 -0.000015021 -0.000030502 -0.000003231 16 1 0.000010785 0.000002990 -0.000040646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400096 RMS 0.000157212 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19729 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066116 -1.023170 -0.454983 2 6 0 -1.519021 -0.076967 0.277675 3 1 0 -2.613257 -1.834848 -0.014686 4 1 0 -1.986863 -1.028293 -1.527004 5 1 0 -1.615176 -0.109452 1.350244 6 6 0 -0.730824 1.089572 -0.262387 7 1 0 -1.206938 2.017614 0.042729 8 1 0 -0.725963 1.066053 -1.347008 9 6 0 2.066624 -1.022151 0.454970 10 6 0 1.519059 -0.076210 -0.277676 11 1 0 2.614167 -1.833551 0.014662 12 1 0 1.987373 -1.027327 1.526990 13 1 0 1.615231 -0.108633 -1.350245 14 6 0 0.730283 1.089931 0.262402 15 1 0 1.205937 2.018214 -0.042702 16 1 0 0.725434 1.066395 1.347022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 H 2.072938 1.077360 2.415821 3.043185 0.000000 6 C 2.506746 1.507891 3.486709 2.768075 2.195522 7 H 3.198793 2.130697 4.101523 3.514242 2.529954 8 H 2.637531 2.138933 3.708394 2.451235 3.073708 9 C 4.231732 3.712365 4.773085 4.512096 3.897459 10 C 3.712365 3.088422 4.498667 3.841715 3.531949 11 H 4.773085 4.498667 5.227507 4.918806 4.758534 12 H 4.512096 3.841715 4.918806 5.012128 3.721841 13 H 3.897459 3.531949 4.758534 3.721840 4.210483 14 C 3.577665 2.534020 4.450884 3.882232 2.850105 15 H 4.486237 3.452220 5.425229 4.655999 3.798150 16 H 3.925080 2.736487 4.627993 4.472616 2.619367 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577665 4.486237 3.925080 0.000000 10 C 2.534020 3.452220 2.736487 1.315827 0.000000 11 H 4.450884 5.425229 4.627993 1.073334 2.091165 12 H 3.882232 4.655999 4.472616 1.074958 2.093027 13 H 2.850105 3.798150 2.619367 2.072938 1.077360 14 C 1.552494 2.159092 2.170581 2.506746 1.507891 15 H 2.159092 2.414387 2.517948 3.198793 2.130697 16 H 2.170581 2.517948 3.060123 2.637531 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 H 2.415821 3.043185 0.000000 14 C 3.486709 2.768075 2.195522 0.000000 15 H 4.101523 3.514242 2.529954 1.086758 0.000000 16 H 3.708394 2.451235 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325468 2.2748848 1.8234130 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 219.2358701472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578711 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. 18 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= 6.61D-15 1.52D-08. Inverted reduced A of dimension 309 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 -0.000027868 0.000378145 -0.000027545 2 6 -0.000154501 -0.000370359 -0.000099124 3 1 -0.000012423 0.000007864 -0.000029072 4 1 -0.000039714 0.000076276 0.000340028 5 1 0.000028350 -0.000063985 -0.000328605 6 6 -0.000016929 0.000000182 0.000031435 7 1 0.000015107 -0.000029869 0.000000443 8 1 -0.000009140 0.000001693 0.000039833 9 6 0.000027680 0.000378158 0.000027550 10 6 0.000154685 -0.000370284 0.000099119 11 1 0.000012419 0.000007870 0.000029073 12 1 0.000039676 0.000076300 -0.000340027 13 1 -0.000028318 -0.000064003 0.000328604 14 6 0.000016929 0.000000191 -0.000031434 15 1 -0.000015092 -0.000029876 -0.000000444 16 1 0.000009139 0.000001698 -0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378158 RMS 0.000152263 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51160 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 0.31434 3 -0.00465 0.62858 4 -0.00964 0.94283 5 -0.01551 1.25705 6 -0.02166 1.57125 7 -0.02766 1.88543 8 -0.03323 2.19956 9 -0.03821 2.51359 10 -0.04254 2.82750 11 -0.04628 3.14141 12 -0.04953 3.45543 13 -0.05239 3.76960 14 -0.05490 4.08384 15 -0.05711 4.39812 16 -0.05907 4.71242 17 -0.06079 5.02672 18 -0.06230 5.34102 19 -0.06363 5.65532 20 -0.06480 5.96962 21 -0.06583 6.28393 22 -0.06674 6.59824 23 -0.06753 6.91255 24 -0.06823 7.22688 25 -0.06883 7.54122 26 -0.06936 7.85555 27 -0.06980 8.16987 28 -0.07018 8.48417 29 -0.07050 8.79844 30 -0.07077 9.11264 31 -0.07098 9.42677 32 -0.07117 9.74082 33 -0.07132 10.05482 34 -0.07145 10.36885 35 -0.07156 10.68297 36 -0.07167 10.99718 37 -0.07176 11.31144 38 -0.07185 11.62574 39 -0.07194 11.94005 40 -0.07201 12.25436 41 -0.07208 12.56867 42 -0.07215 12.88298 43 -0.07221 13.19729 44 -0.07226 13.51160 -------------------------------------------------------------------------- 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 -2.066116 -1.023170 -0.454983 2 6 0 -1.519021 -0.076967 0.277675 3 1 0 -2.613257 -1.834848 -0.014686 4 1 0 -1.986863 -1.028293 -1.527004 5 1 0 -1.615176 -0.109452 1.350244 6 6 0 -0.730824 1.089572 -0.262387 7 1 0 -1.206938 2.017614 0.042729 8 1 0 -0.725963 1.066053 -1.347008 9 6 0 2.066624 -1.022151 0.454970 10 6 0 1.519059 -0.076210 -0.277676 11 1 0 2.614167 -1.833551 0.014662 12 1 0 1.987373 -1.027327 1.526990 13 1 0 1.615231 -0.108633 -1.350245 14 6 0 0.730283 1.089931 0.262402 15 1 0 1.205937 2.018214 -0.042702 16 1 0 0.725434 1.066395 1.347022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 H 2.072938 1.077360 2.415821 3.043185 0.000000 6 C 2.506746 1.507891 3.486709 2.768075 2.195522 7 H 3.198793 2.130697 4.101523 3.514242 2.529954 8 H 2.637531 2.138933 3.708394 2.451235 3.073708 9 C 4.231732 3.712365 4.773085 4.512096 3.897459 10 C 3.712365 3.088422 4.498667 3.841715 3.531949 11 H 4.773085 4.498667 5.227507 4.918806 4.758534 12 H 4.512096 3.841715 4.918806 5.012128 3.721841 13 H 3.897459 3.531949 4.758534 3.721840 4.210483 14 C 3.577665 2.534020 4.450884 3.882232 2.850105 15 H 4.486237 3.452220 5.425229 4.655999 3.798150 16 H 3.925080 2.736487 4.627993 4.472616 2.619367 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577665 4.486237 3.925080 0.000000 10 C 2.534020 3.452220 2.736487 1.315827 0.000000 11 H 4.450884 5.425229 4.627993 1.073334 2.091165 12 H 3.882232 4.655999 4.472616 1.074958 2.093027 13 H 2.850105 3.798150 2.619367 2.072938 1.077360 14 C 1.552494 2.159092 2.170581 2.506746 1.507891 15 H 2.159092 2.414387 2.517948 3.198793 2.130697 16 H 2.170581 2.517948 3.060123 2.637531 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 H 2.415821 3.043185 0.000000 14 C 3.486709 2.768075 2.195522 0.000000 15 H 4.101523 3.514242 2.529954 1.086758 0.000000 16 H 3.708394 2.451235 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325468 2.2748848 1.8234130 ********************************************************************** 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 -1.04755 -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 -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 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 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185861 0.548311 0.396277 0.399826 -0.040426 -0.078620 2 C 0.548311 5.267897 -0.051179 -0.054759 0.398272 0.268846 3 H 0.396277 -0.051179 0.467700 -0.021811 -0.002170 0.002621 4 H 0.399826 -0.054759 -0.021811 0.471516 0.002328 -0.002003 5 H -0.040426 0.398272 -0.002170 0.002328 0.462424 -0.041344 6 C -0.078620 0.268846 0.002621 -0.002003 -0.041344 5.459647 7 H 0.000915 -0.048455 -0.000063 0.000067 -0.000442 0.387635 8 H 0.001886 -0.049949 0.000054 0.002350 0.002264 0.391173 9 C -0.000011 0.000819 0.000009 0.000002 0.000025 0.000742 10 C 0.000819 0.001074 0.000007 0.000060 0.000144 -0.091709 11 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 12 H 0.000002 0.000060 0.000000 0.000000 0.000032 -0.000006 13 H 0.000025 0.000144 0.000000 0.000032 0.000013 -0.000211 14 C 0.000742 -0.091709 -0.000071 -0.000006 -0.000211 0.246643 15 H -0.000048 0.003914 0.000001 0.000000 -0.000032 -0.044728 16 H 0.000118 -0.001501 0.000000 0.000006 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000819 0.000009 0.000002 2 C -0.048455 -0.049949 0.000819 0.001074 0.000007 0.000060 3 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 4 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 5 H -0.000442 0.002264 0.000025 0.000144 0.000000 0.000032 6 C 0.387635 0.391173 0.000742 -0.091709 -0.000071 -0.000006 7 H 0.504489 -0.023300 -0.000048 0.003914 0.000001 0.000000 8 H -0.023300 0.500305 0.000118 -0.001501 0.000000 0.000006 9 C -0.000048 0.000118 5.185861 0.548311 0.396277 0.399826 10 C 0.003914 -0.001501 0.548311 5.267897 -0.051179 -0.054759 11 H 0.000001 0.000000 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000000 0.000006 0.399826 -0.054759 -0.021811 0.471516 13 H -0.000032 0.001932 -0.040426 0.398272 -0.002170 0.002328 14 C -0.044728 -0.041275 -0.078620 0.268846 0.002621 -0.002003 15 H -0.001539 -0.000989 0.000915 -0.048455 -0.000063 0.000067 16 H -0.000989 0.002894 0.001886 -0.049949 0.000054 0.002350 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 C 0.000144 -0.091709 0.003914 -0.001501 3 H 0.000000 -0.000071 0.000001 0.000000 4 H 0.000032 -0.000006 0.000000 0.000006 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246643 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001886 10 C 0.398272 0.268846 -0.048455 -0.049949 11 H -0.002170 0.002621 -0.000063 0.000054 12 H 0.002328 -0.002003 0.000067 0.002350 13 H 0.462424 -0.041344 -0.000442 0.002264 14 C -0.041344 5.459647 0.387635 0.391173 15 H -0.000442 0.387635 0.504489 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.415686 2 C -0.191792 3 H 0.208624 4 H 0.202393 5 H 0.217191 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.415686 10 C -0.191792 11 H 0.208624 12 H 0.202393 13 H 0.217191 14 C -0.457339 15 H 0.222574 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004668 2 C 0.025400 6 C -0.020731 9 C -0.004668 10 C 0.025400 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129364 2 C 0.010915 3 H 0.033175 4 H 0.035323 5 H 0.012440 6 C 0.098511 7 H -0.041563 8 H -0.019437 9 C -0.129364 10 C 0.010915 11 H 0.033175 12 H 0.035323 13 H 0.012440 14 C 0.098511 15 H -0.041563 16 H -0.019437 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060866 2 C 0.023355 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.037511 7 H 0.000000 8 H 0.000000 9 C -0.060866 10 C 0.023355 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.037511 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6913 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= -41.9477 YY= -38.1940 ZZ= -36.3211 XY= -0.0009 XZ= -0.5893 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6269 ZZ= 2.4999 XY= -0.0009 XZ= -0.5893 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= 0.6042 ZZZ= 0.0000 XYY= -0.0039 XXY= -7.6809 XXZ= 0.0004 XZZ= 0.0003 YZZ= -1.1673 YYZ= -0.0004 XYZ= -0.9354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1554 YYYY= -258.7997 ZZZZ= -99.8287 XXXY= -0.0704 XXXZ= -38.0371 YYYX= -0.0336 YYYZ= -0.0090 ZZZX= -28.6930 ZZZY= -0.0077 XXYY= -131.7635 XXZZ= -117.7544 YYZZ= -63.0270 XXYZ= -0.0038 YYXZ= -11.5338 ZZXY= -0.0135 N-N= 2.192358701472D+02 E-N=-9.767330392692D+02 KE= 2.312753306135D+02 Exact polarizability: 49.837 -0.003 62.047 6.366 0.002 55.822 Approx polarizability: 36.610 -0.004 52.556 4.470 0.001 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027868 0.000378145 -0.000027545 2 6 -0.000154501 -0.000370359 -0.000099124 3 1 -0.000012423 0.000007864 -0.000029072 4 1 -0.000039714 0.000076276 0.000340028 5 1 0.000028350 -0.000063985 -0.000328605 6 6 -0.000016929 0.000000182 0.000031435 7 1 0.000015107 -0.000029869 0.000000443 8 1 -0.000009140 0.000001693 0.000039833 9 6 0.000027680 0.000378158 0.000027550 10 6 0.000154685 -0.000370284 0.000099119 11 1 0.000012419 0.000007870 0.000029073 12 1 0.000039676 0.000076300 -0.000340027 13 1 -0.000028318 -0.000064003 0.000328604 14 6 0.000016929 0.000000191 -0.000031434 15 1 -0.000015092 -0.000029876 -0.000000444 16 1 0.000009139 0.000001698 -0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378158 RMS 0.000152263 This type of calculation cannot be archived. THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 13 minutes 18.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 16:59:54 2013.