Entering Link 1 = C:\G09W\l1.exe PID= 4036. 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: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_IRC(150).chk ----------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=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(Iso=12) -1.06977 1.20656 0.18707 H(Iso=1) -1.09534 1.28066 1.25844 H(Iso=1) -1.27595 2.12433 -0.33112 C(Iso=12) 1.07048 1.20622 0.1862 H(Iso=1) 1.27671 2.12337 -0.33306 H(Iso=1) 1.09678 1.28141 1.25748 C(Iso=12) -1.38981 0.00051 -0.40553 H(Iso=1) -1.56706 0.00097 -1.46719 C(Iso=12) 1.38974 -0.00047 -0.40556 H(Iso=1) 1.567 -0.00093 -1.46723 C(Iso=12) -1.07024 -1.20624 0.1862 H(Iso=1) -1.09703 -1.2815 1.25748 H(Iso=1) -1.27667 -2.12335 -0.33306 C(Iso=12) 1.06959 -1.20658 0.18704 H(Iso=1) 1.27597 -2.12427 -0.33122 H(Iso=1) 1.09584 -1.28077 1.25842 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 = 150 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 -1.069774 1.206558 0.187069 2 1 0 -1.095340 1.280656 1.258445 3 1 0 -1.275950 2.124331 -0.331116 4 6 0 1.070479 1.206221 0.186204 5 1 0 1.276709 2.123374 -0.333060 6 1 0 1.096778 1.281410 1.257483 7 6 0 -1.389812 0.000514 -0.405531 8 1 0 -1.567062 0.000966 -1.467192 9 6 0 1.389739 -0.000468 -0.405564 10 1 0 1.567002 -0.000932 -1.467225 11 6 0 -1.070238 -1.206237 0.186199 12 1 0 -1.097034 -1.281496 1.257483 13 1 0 -1.276673 -2.123350 -0.333064 14 6 0 1.069586 -1.206581 0.187044 15 1 0 1.275966 -2.124272 -0.331220 16 1 0 1.095837 -1.280765 1.258415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808622 0.000000 4 C 2.140253 2.417852 2.572211 0.000000 5 H 2.572366 2.978200 2.552659 1.073934 0.000000 6 H 2.417713 2.192118 2.977247 1.074237 1.808620 7 C 1.381354 2.119975 2.128168 2.803018 3.409122 8 H 2.106496 3.047823 2.425715 3.338110 3.725306 9 C 2.803093 3.253586 3.409723 1.381382 2.128083 10 H 3.338758 4.019927 3.726910 2.106557 2.425547 11 C 2.412795 2.708317 3.376776 3.225310 4.106592 12 H 2.708679 2.562153 3.762355 3.469076 4.444955 13 H 3.376630 3.762052 4.247681 4.106678 4.955242 14 C 3.224919 3.467153 4.106702 2.412803 3.376687 15 H 4.106768 4.443384 4.956097 3.376706 4.247647 16 H 3.467626 3.370776 4.443721 2.708391 3.762137 6 7 8 9 10 6 H 0.000000 7 C 3.254142 0.000000 8 H 4.019880 1.076356 0.000000 9 C 2.120086 2.779551 3.141612 0.000000 10 H 3.047876 3.141647 3.134065 1.076358 0.000000 11 C 3.468717 1.381492 2.106626 2.802775 3.337904 12 H 3.373619 2.120115 3.047866 3.254351 4.020071 13 H 4.444716 2.128110 2.425549 3.409052 3.725247 14 C 2.708631 2.803010 3.338650 1.381446 2.106566 15 H 3.762281 3.409781 3.726912 2.128148 2.425651 16 H 2.562176 3.254050 4.020298 2.119992 3.047800 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.073939 1.808543 0.000000 14 C 2.139824 2.417787 2.572141 0.000000 15 H 2.571999 2.977478 2.552640 1.073940 0.000000 16 H 2.418074 2.192871 2.978516 1.074257 1.808560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349348 3.7586929 2.3801258 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 228.8316611275 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) = -231.602802473 A.U. after 11 cycles Convg = 0.8827D-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= 2.95D+01 4.04D+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= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-12 5.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-14 3.60D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03911 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52287 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26438 0.28743 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43029 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84102 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09477 1.12986 1.16178 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31747 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37354 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84865 1.86655 1.97392 2.11063 2.63468 Alpha virt. eigenvalues -- 2.69560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342061 0.395198 0.392464 0.080990 -0.009473 -0.016272 2 H 0.395198 0.477443 -0.023482 -0.016276 0.000227 -0.001575 3 H 0.392464 -0.023482 0.468305 -0.009484 -0.000081 0.000225 4 C 0.080990 -0.016276 -0.009484 5.342109 0.392467 0.395195 5 H -0.009473 0.000227 -0.000081 0.392467 0.468334 -0.023484 6 H -0.016272 -0.001575 0.000225 0.395195 -0.023484 0.477398 7 C 0.439365 -0.054321 -0.044223 -0.032977 0.000417 -0.000076 8 H -0.043485 0.002375 -0.002369 0.000472 -0.000007 -0.000006 9 C -0.032971 -0.000076 0.000416 0.439374 -0.044242 -0.054298 10 H 0.000474 -0.000006 -0.000007 -0.043472 -0.002371 0.002374 11 C -0.105792 0.000911 0.003245 -0.020009 0.000120 0.000332 12 H 0.000907 0.001745 -0.000029 0.000331 -0.000004 -0.000069 13 H 0.003248 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 14 C -0.020006 0.000333 0.000120 -0.105788 0.003246 0.000909 15 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 16 H 0.000333 -0.000069 -0.000004 0.000910 -0.000029 0.001745 7 8 9 10 11 12 1 C 0.439365 -0.043485 -0.032971 0.000474 -0.105792 0.000907 2 H -0.054321 0.002375 -0.000076 -0.000006 0.000911 0.001745 3 H -0.044223 -0.002369 0.000416 -0.000007 0.003245 -0.000029 4 C -0.032977 0.000472 0.439374 -0.043472 -0.020009 0.000331 5 H 0.000417 -0.000007 -0.044242 -0.002371 0.000120 -0.000004 6 H -0.000076 -0.000006 -0.054298 0.002374 0.000332 -0.000069 7 C 5.282004 0.407761 -0.086037 -0.000293 0.439089 -0.054292 8 H 0.407761 0.469769 -0.000293 0.000041 -0.043473 0.002374 9 C -0.086037 -0.000293 5.282006 0.407761 -0.033015 -0.000075 10 H -0.000293 0.000041 0.407761 0.469755 0.000474 -0.000006 11 C 0.439089 -0.043473 -0.033015 0.000474 5.342075 0.395171 12 H -0.054292 0.002374 -0.000075 -0.000006 0.395171 0.477433 13 H -0.044241 -0.002373 0.000418 -0.000007 0.392458 -0.023491 14 C -0.033003 0.000477 0.439064 -0.043481 0.081400 -0.016279 15 H 0.000417 -0.000007 -0.044230 -0.002371 -0.009504 0.000226 16 H -0.000074 -0.000006 -0.054319 0.002375 -0.016278 -0.001573 13 14 15 16 1 C 0.003248 -0.020006 0.000120 0.000333 2 H -0.000029 0.000333 -0.000004 -0.000069 3 H -0.000059 0.000120 -0.000001 -0.000004 4 C 0.000120 -0.105788 0.003247 0.000910 5 H -0.000001 0.003246 -0.000059 -0.000029 6 H -0.000004 0.000909 -0.000029 0.001745 7 C -0.044241 -0.033003 0.000417 -0.000074 8 H -0.002373 0.000477 -0.000007 -0.000006 9 C 0.000418 0.439064 -0.044230 -0.054319 10 H -0.000007 -0.043481 -0.002371 0.002375 11 C 0.392458 0.081400 -0.009504 -0.016278 12 H -0.023491 -0.016279 0.000226 -0.001573 13 H 0.468381 -0.009496 -0.000080 0.000227 14 C -0.009496 5.342062 0.392457 0.395181 15 H -0.000080 0.392457 0.468352 -0.023486 16 H 0.000227 0.395181 -0.023486 0.477466 Mulliken atomic charges: 1 1 C -0.427159 2 H 0.217607 3 H 0.214962 4 C -0.427211 5 H 0.214938 6 H 0.217637 7 C -0.219515 8 H 0.208749 9 C -0.219483 10 H 0.208758 11 C -0.427204 12 H 0.217632 13 H 0.214928 14 C -0.427197 15 H 0.214953 16 H 0.217603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005411 4 C 0.005365 7 C -0.010766 9 C -0.010725 11 C 0.005356 14 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064458 2 H 0.003694 3 H 0.004995 4 C 0.064216 5 H 0.004957 6 H 0.003741 7 C -0.168963 8 H 0.022880 9 C -0.168898 10 H 0.022877 11 C 0.064475 12 H 0.003646 13 H 0.004835 14 C 0.064592 15 H 0.004885 16 H 0.003608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073148 2 H 0.000000 3 H 0.000000 4 C 0.072914 5 H 0.000000 6 H 0.000000 7 C -0.146083 8 H 0.000000 9 C -0.146021 10 H 0.000000 11 C 0.072957 12 H 0.000000 13 H 0.000000 14 C 0.073086 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7151 ZZ= -36.1408 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9290 YY= 3.1774 ZZ= 2.7516 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 0.0053 ZZZ= 0.5140 XYY= 0.0001 XXY= -0.0044 XXZ= -2.6186 XZZ= 0.0006 YZZ= 0.0005 YYZ= -1.7170 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1859 YYYY= -307.7848 ZZZZ= -89.1052 XXXY= 0.0077 XXXZ= 0.0008 YYYX= -0.0079 YYYZ= -0.0004 ZZZX= 0.0003 ZZZY= 0.0009 XXYY= -116.4706 XXZZ= -76.0381 YYZZ= -68.2557 XXYZ= -0.0024 YYXZ= 0.0003 ZZXY= 0.0066 N-N= 2.288316611275D+02 E-N=-9.960091385964D+02 KE= 2.312138320713D+02 Exact polarizability: 63.748 0.005 74.238 0.001 0.006 50.334 Approx polarizability: 59.557 0.006 74.159 0.001 0.010 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065237 -0.000011731 0.000006464 2 1 0.000001855 0.000006900 0.000004589 3 1 0.000005124 -0.000003574 -0.000003380 4 6 0.000060156 -0.000020594 -0.000010116 5 1 -0.000000434 0.000002770 0.000006552 6 1 -0.000006316 -0.000002897 0.000003507 7 6 0.000000306 0.000046839 -0.000026186 8 1 -0.000004466 -0.000001322 -0.000013074 9 6 0.000024663 0.000075476 -0.000027180 10 1 -0.000003010 0.000005025 -0.000012108 11 6 0.000062247 -0.000041638 0.000036395 12 1 0.000015020 0.000005368 -0.000001893 13 1 0.000003301 -0.000003429 0.000002468 14 6 -0.000064676 -0.000053218 0.000033779 15 1 -0.000009851 0.000001375 -0.000002660 16 1 -0.000018681 -0.000005348 0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075476 RMS 0.000026995 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 0.2908 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090743 1.203391 0.185429 2 1 0 -1.081070 1.277342 1.256884 3 1 0 -1.276920 2.124960 -0.332860 4 6 0 1.091448 1.203045 0.184551 5 1 0 1.277708 2.124003 -0.334795 6 1 0 1.082475 1.278096 1.255934 7 6 0 -1.389809 0.007073 -0.405529 8 1 0 -1.567089 0.003801 -1.467185 9 6 0 1.389740 0.006091 -0.405570 10 1 0 1.567003 0.001905 -1.467230 11 6 0 -1.049259 -1.209417 0.187854 12 1 0 -1.111338 -1.284813 1.259020 13 1 0 -1.275679 -2.122719 -0.331326 14 6 0 1.048607 -1.209751 0.188687 15 1 0 1.274999 -2.123638 -0.329478 16 1 0 1.110101 -1.284078 1.259958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074048 0.000000 3 H 1.073580 1.812208 0.000000 4 C 2.182192 2.423893 2.593609 0.000000 5 H 2.593785 2.968857 2.554628 1.073581 0.000000 6 H 2.423725 2.163546 2.967859 1.074046 1.812207 7 C 1.367423 2.114833 2.122138 2.816945 3.406177 8 H 2.096915 3.046092 2.422851 3.351751 3.724303 9 C 2.817020 3.238014 3.406753 1.367450 2.122053 10 H 3.352381 4.007471 3.725863 2.096966 2.422684 11 C 2.413166 2.706993 3.382461 3.225308 4.098735 12 H 2.710015 2.562335 3.766703 3.492304 4.457333 13 H 3.371089 3.757752 4.247679 4.114623 4.955244 14 C 3.224916 3.444155 4.098827 2.413180 3.382372 15 H 4.114728 4.431058 4.956096 3.371163 4.247646 16 H 3.490821 3.370774 4.456061 2.709729 3.766477 6 7 8 9 10 6 H 0.000000 7 C 3.238540 0.000000 8 H 4.007417 1.076361 0.000000 9 C 2.114947 2.779549 3.141635 0.000000 10 H 3.046153 3.141651 3.134092 1.076365 0.000000 11 C 3.445694 1.395681 2.116413 2.788965 3.324369 12 H 3.373622 2.125379 3.049661 3.269967 4.032566 13 H 4.432361 2.134138 2.428412 3.412008 3.726277 14 C 2.707313 2.789197 3.325129 1.395631 2.116342 15 H 3.757977 3.412757 3.727981 2.134175 2.428514 16 H 2.562326 3.269628 4.032777 2.125257 3.049600 11 12 13 14 15 11 C 0.000000 12 H 1.075609 0.000000 13 H 1.074679 1.805075 0.000000 14 C 2.097866 2.411764 2.550730 0.000000 15 H 2.550609 2.986897 2.550678 1.074680 0.000000 16 H 2.412015 2.221439 2.987883 1.075605 1.805092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348591 3.7581026 2.3798547 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 228.8286654674 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) = -231.603920803 A.U. after 11 cycles Convg = 0.4497D-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= 2.92D+01 3.97D+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= 1.01D+00 2.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.33D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011985345 -0.001152529 -0.000237069 2 1 0.000640276 -0.000178991 -0.000490527 3 1 -0.000112567 -0.000072024 -0.000040539 4 6 0.011981206 -0.001166564 -0.000260626 5 1 0.000118637 -0.000065367 -0.000030388 6 1 -0.000646636 -0.000189244 -0.000491972 7 6 0.000098361 0.003592341 -0.000591490 8 1 -0.000108032 0.000136285 -0.000000018 9 6 -0.000071254 0.003621016 -0.000597410 10 1 0.000099260 0.000142768 0.000000384 11 6 0.012746382 -0.002320739 0.001593421 12 1 -0.000667191 -0.000135997 -0.000342624 13 1 0.000053964 0.000128156 0.000124104 14 6 -0.012749817 -0.002325636 0.001582050 15 1 -0.000059098 0.000133431 0.000119370 16 1 0.000661856 -0.000146906 -0.000336667 ------------------------------------------------------------------- Cartesian Forces: Max 0.012749817 RMS 0.003708986 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 0.29071 # 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 -1.110999 1.201001 0.184253 2 1 0 -1.067870 1.274239 1.254258 3 1 0 -1.279693 2.125444 -0.334164 4 6 0 1.111695 1.200639 0.183373 5 1 0 1.280558 2.124554 -0.335935 6 1 0 1.069163 1.274845 1.253334 7 6 0 -1.389480 0.013229 -0.406151 8 1 0 -1.569057 0.006395 -1.467326 9 6 0 1.389447 0.012274 -0.406203 10 1 0 1.568893 0.004563 -1.467395 11 6 0 -1.027355 -1.212984 0.189823 12 1 0 -1.124805 -1.287998 1.259296 13 1 0 -1.274437 -2.121909 -0.329270 14 6 0 1.026695 -1.213314 0.190616 15 1 0 1.273695 -2.122788 -0.327547 16 1 0 1.123519 -1.287403 1.260212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.073224 1.814525 0.000000 4 C 2.222694 2.429551 2.615692 0.000000 5 H 2.615930 2.960889 2.560252 1.073226 0.000000 6 H 2.429299 2.137034 2.959864 1.073374 1.814516 7 C 1.355334 2.109630 2.116291 2.830787 3.404662 8 H 2.089166 3.043951 2.420363 3.367114 3.726519 9 C 2.830890 3.223057 3.405141 1.355345 2.116252 10 H 3.367673 3.996498 3.727840 2.089178 2.420269 11 C 2.415440 2.705724 3.388708 3.225082 4.091704 12 H 2.711277 2.562875 3.770238 3.514664 4.469457 13 H 3.366325 3.752873 4.247359 4.122591 4.955854 14 C 3.224700 3.421471 4.091714 2.415461 3.388667 15 H 4.122654 4.418691 4.956543 3.366371 4.247356 16 H 3.513247 3.371088 4.468219 2.711102 3.770118 6 7 8 9 10 6 H 0.000000 7 C 3.223428 0.000000 8 H 3.996394 1.076284 0.000000 9 C 2.109676 2.778927 3.143050 0.000000 10 H 3.043964 3.142973 3.137950 1.076285 0.000000 11 C 3.422826 1.410645 2.127550 2.774425 3.311993 12 H 3.373677 2.130014 3.050783 3.284213 4.044943 13 H 4.419846 2.139617 2.431388 3.414225 3.728503 14 C 2.705940 2.774606 3.312761 1.410620 2.127488 15 H 3.752990 3.414857 3.730115 2.139644 2.431464 16 H 2.562834 3.283834 4.045162 2.129980 3.050799 11 12 13 14 15 11 C 0.000000 12 H 1.076520 0.000000 13 H 1.075477 1.800371 0.000000 14 C 2.054050 2.403457 2.528049 0.000000 15 H 2.527894 2.994620 2.548133 1.075474 0.000000 16 H 2.403649 2.248324 2.995504 1.076522 1.800389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5317172 3.7584669 2.3792593 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 228.8114872638 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) = -231.607046346 A.U. after 10 cycles Convg = 0.9424D-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= 2.83D+01 3.78D+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= 9.71D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.82D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.74D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 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 -0.021502611 -0.001793370 -0.000606432 2 1 0.001072507 -0.000299140 -0.000573984 3 1 -0.000400344 -0.000016269 -0.000063033 4 6 0.021500712 -0.001805092 -0.000604989 5 1 0.000403224 -0.000014848 -0.000059598 6 1 -0.001077157 -0.000302384 -0.000574607 7 6 0.000435130 0.005733323 -0.000995366 8 1 -0.000228751 0.000222397 0.000005823 9 6 -0.000424348 0.005738966 -0.001006474 10 1 0.000227485 0.000224049 0.000004523 11 6 0.023713599 -0.003757841 0.002406892 12 1 -0.001111645 -0.000266956 -0.000352671 13 1 0.000227344 0.000177283 0.000200027 14 6 -0.023718443 -0.003748262 0.002375921 15 1 -0.000226060 0.000177913 0.000196809 16 1 0.001109359 -0.000269768 -0.000352838 ------------------------------------------------------------------- Cartesian Forces: Max 0.023718443 RMS 0.006725773 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.58131 # 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 -1.131030 1.199284 0.183438 2 1 0 -1.056283 1.271344 1.251210 3 1 0 -1.285343 2.125998 -0.334916 4 6 0 1.131725 1.198911 0.182555 5 1 0 1.286236 2.125115 -0.336656 6 1 0 1.057530 1.271926 1.250298 7 6 0 -1.388933 0.018515 -0.407033 8 1 0 -1.571920 0.008507 -1.467466 9 6 0 1.388909 0.017564 -0.407095 10 1 0 1.571744 0.006691 -1.467548 11 6 0 -1.004842 -1.216365 0.191777 12 1 0 -1.136719 -1.291111 1.258583 13 1 0 -1.271276 -2.120803 -0.327425 14 6 0 1.004178 -1.216687 0.192542 15 1 0 1.270552 -2.121675 -0.325727 16 1 0 1.135404 -1.290536 1.259493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072808 0.000000 3 H 1.072988 1.816232 0.000000 4 C 2.262756 2.436114 2.639978 0.000000 5 H 2.640235 2.955950 2.571580 1.072990 0.000000 6 H 2.435829 2.113813 2.954894 1.072805 1.816222 7 C 1.345134 2.104758 2.111260 2.845113 3.405767 8 H 2.082743 3.041684 2.418381 3.383686 3.732000 9 C 2.845221 3.209502 3.406219 1.345144 2.111226 10 H 3.384231 3.987169 3.733265 2.082750 2.418296 11 C 2.418957 2.704393 3.395214 3.224681 4.085801 12 H 2.712570 2.563728 3.773323 3.536084 4.481752 13 H 3.362087 3.747663 4.246832 4.129770 4.956690 14 C 3.224300 3.399496 4.085788 2.418984 3.395180 15 H 4.129844 4.406072 4.957359 3.362130 4.246833 16 H 3.534659 3.371467 4.480498 2.712407 3.773210 6 7 8 9 10 6 H 0.000000 7 C 3.209824 0.000000 8 H 3.987039 1.076152 0.000000 9 C 2.104802 2.777843 3.144993 0.000000 10 H 3.041698 3.144907 3.143664 1.076153 0.000000 11 C 3.400799 1.425142 2.138920 2.758854 3.299700 12 H 3.374012 2.133778 3.051188 3.296348 4.056088 13 H 4.407171 2.144030 2.433936 3.414022 3.729460 14 C 2.704605 2.759021 3.300456 1.425117 2.138851 15 H 3.747767 3.414657 3.731071 2.144055 2.434011 16 H 2.563661 3.295937 4.056282 2.133754 3.051220 11 12 13 14 15 11 C 0.000000 12 H 1.077522 0.000000 13 H 1.076367 1.794969 0.000000 14 C 2.009020 2.392785 2.503095 0.000000 15 H 2.502961 2.999137 2.541828 1.076365 0.000000 16 H 2.392942 2.272123 2.999960 1.077524 1.794988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5273880 3.7588703 2.3783525 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 228.7927513109 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) = -231.611673431 A.U. after 11 cycles Convg = 0.3617D-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 3.50D+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= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.40D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 3.01D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 -0.027712395 -0.001564377 -0.000474382 2 1 0.001182630 -0.000335542 -0.000637909 3 1 -0.000890583 0.000032527 -0.000032344 4 6 0.027712058 -0.001579392 -0.000478772 5 1 0.000893867 0.000033231 -0.000029398 6 1 -0.001187688 -0.000338234 -0.000637422 7 6 0.000951208 0.006291906 -0.001568366 8 1 -0.000400084 0.000216643 -0.000004575 9 6 -0.000942079 0.006297031 -0.001581665 10 1 0.000398646 0.000218388 -0.000006014 11 6 0.031734514 -0.004510364 0.002936616 12 1 -0.001201253 -0.000340871 -0.000419583 13 1 0.000545385 0.000208985 0.000227727 14 6 -0.031739408 -0.004497361 0.002900343 15 1 -0.000543106 0.000210164 0.000225404 16 1 0.001198289 -0.000342732 -0.000419660 ------------------------------------------------------------------- Cartesian Forces: Max 0.031739408 RMS 0.008790984 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.87192 # 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 -1.150832 1.198240 0.182996 2 1 0 -1.046880 1.268905 1.247939 3 1 0 -1.294605 2.126652 -0.335065 4 6 0 1.151527 1.197857 0.182109 5 1 0 1.295525 2.125772 -0.336783 6 1 0 1.048087 1.269468 1.247036 7 6 0 -1.388100 0.022791 -0.408156 8 1 0 -1.575691 0.009897 -1.467610 9 6 0 1.388081 0.021843 -0.408228 10 1 0 1.575503 0.008095 -1.467703 11 6 0 -0.981796 -1.219425 0.193658 12 1 0 -1.146149 -1.294051 1.256991 13 1 0 -1.265607 -2.119537 -0.325802 14 6 0 0.981129 -1.219737 0.194399 15 1 0 1.264903 -2.120400 -0.324121 16 1 0 1.144807 -1.293485 1.257898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072336 0.000000 3 H 1.072849 1.817416 0.000000 4 C 2.302359 2.444184 2.667150 0.000000 5 H 2.667423 2.955068 2.590130 1.072851 0.000000 6 H 2.443870 2.094967 2.953982 1.072333 1.817406 7 C 1.336951 2.100449 2.107206 2.859877 3.410200 8 H 2.077779 3.039564 2.417089 3.401550 3.741601 9 C 2.859989 3.197982 3.410627 1.336961 2.107175 10 H 3.402081 3.980107 3.742816 2.077780 2.417008 11 C 2.423591 2.703245 3.402004 3.224043 4.081409 12 H 2.713854 2.564894 3.775962 3.555881 4.494115 13 H 3.358525 3.742465 4.246298 4.135893 4.958040 14 C 3.223663 3.378773 4.081374 2.423623 3.401974 15 H 4.135979 4.393530 4.958694 3.358564 4.246301 16 H 3.554444 3.371860 4.492839 2.713698 3.775850 6 7 8 9 10 6 H 0.000000 7 C 3.198260 0.000000 8 H 3.979954 1.076011 0.000000 9 C 2.100491 2.776181 3.147440 0.000000 10 H 3.039579 3.147348 3.151195 1.076013 0.000000 11 C 3.380032 1.438876 2.150292 2.742140 3.287355 12 H 3.374374 2.136662 3.050940 3.305579 4.065332 13 H 4.394582 2.147406 2.436055 3.410917 3.728627 14 C 2.703455 2.742296 3.288100 1.438850 2.150217 15 H 3.742559 3.411561 3.730242 2.147429 2.436132 16 H 2.564801 3.305138 4.065502 2.136644 3.050985 11 12 13 14 15 11 C 0.000000 12 H 1.078544 0.000000 13 H 1.077306 1.789114 0.000000 14 C 1.962925 2.379061 2.475493 0.000000 15 H 2.475381 2.999323 2.530511 1.077304 0.000000 16 H 2.379188 2.290956 3.000094 1.078546 1.789132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5221234 3.7593084 2.3772288 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 228.7751930975 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) = -231.617239943 A.U. after 11 cycles Convg = 0.3457D-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= 2.60D+01 3.19D+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= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 3.10D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030991937 -0.000910159 -0.000100302 2 1 0.001037674 -0.000297376 -0.000653309 3 1 -0.001520473 0.000074439 0.000035410 4 6 0.030992762 -0.000926685 -0.000107619 5 1 0.001523941 0.000074726 0.000037776 6 1 -0.001042636 -0.000299900 -0.000653109 7 6 0.001580317 0.005630907 -0.002041394 8 1 -0.000560258 0.000131714 -0.000006456 9 6 -0.001572937 0.005635627 -0.002056536 10 1 0.000558916 0.000133503 -0.000008030 11 6 0.036538014 -0.004496274 0.003080454 12 1 -0.001000383 -0.000364304 -0.000498531 13 1 0.000963913 0.000229308 0.000214894 14 6 -0.036543163 -0.004480670 0.003042240 15 1 -0.000961122 0.000230562 0.000212991 16 1 0.000997371 -0.000365418 -0.000498478 ------------------------------------------------------------------- Cartesian Forces: Max 0.036543163 RMS 0.009939794 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.16252 # 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 -1.170433 1.197763 0.182885 2 1 0 -1.039917 1.267103 1.244618 3 1 0 -1.308033 2.127377 -0.334580 4 6 0 1.171128 1.197369 0.181993 5 1 0 1.308979 2.126497 -0.336282 6 1 0 1.041089 1.267649 1.243719 7 6 0 -1.386929 0.026055 -0.409442 8 1 0 -1.580239 0.010379 -1.467697 9 6 0 1.386914 0.025110 -0.409523 10 1 0 1.580042 0.008590 -1.467802 11 6 0 -0.958449 -1.222048 0.195403 12 1 0 -1.152662 -1.296786 1.254677 13 1 0 -1.257172 -2.118175 -0.324482 14 6 0 0.957778 -1.222349 0.196120 15 1 0 1.256490 -2.119030 -0.322814 16 1 0 1.151297 -1.296225 1.255583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071970 0.000000 3 H 1.072794 1.818193 0.000000 4 C 2.341561 2.454130 2.697778 0.000000 5 H 2.698067 2.958905 2.617013 1.072796 0.000000 6 H 2.453789 2.081006 2.957792 1.071966 1.818183 7 C 1.330647 2.096791 2.104134 2.874966 3.418351 8 H 2.074185 3.037756 2.416553 3.420592 3.755747 9 C 2.875080 3.188768 3.418755 1.330656 2.104106 10 H 3.421113 3.975584 3.756917 2.074182 2.416473 11 C 2.429110 2.702473 3.409066 3.223175 4.078807 12 H 2.715111 2.566387 3.778197 3.573718 4.506628 13 H 3.355650 3.737564 4.245868 4.140772 4.960092 14 C 3.222794 3.359689 4.078751 2.429147 3.409042 15 H 4.140869 4.381350 4.960735 3.355685 4.245873 16 H 3.572266 3.372268 4.505327 2.714958 3.778084 6 7 8 9 10 6 H 0.000000 7 C 3.189007 0.000000 8 H 3.975408 1.075881 0.000000 9 C 2.096833 2.773844 3.150230 0.000000 10 H 3.037770 3.150135 3.160282 1.075883 0.000000 11 C 3.360909 1.451617 2.161342 2.724347 3.274852 12 H 3.374758 2.138710 3.050054 3.311559 4.072293 13 H 4.382358 2.149832 2.437633 3.404717 3.725600 14 C 2.702683 2.724495 3.275582 1.451592 2.161264 15 H 3.737649 3.405372 3.727221 2.149853 2.437714 16 H 2.566269 3.311091 4.072439 2.138696 3.050113 11 12 13 14 15 11 C 0.000000 12 H 1.079522 0.000000 13 H 1.078221 1.783072 0.000000 14 C 1.916227 2.362211 2.445309 0.000000 15 H 2.445216 2.994758 2.513663 1.078220 0.000000 16 H 2.362311 2.303959 2.995485 1.079523 1.783090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5164946 3.7595165 2.3759257 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 228.7642291352 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) = -231.623270791 A.U. after 11 cycles Convg = 0.2987D-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= 2.50D+01 2.87D+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= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.59D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-14 2.93D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 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 -0.032129928 -0.000241715 0.000309263 2 1 0.000744789 -0.000204666 -0.000627717 3 1 -0.002191293 0.000094891 0.000117819 4 6 0.032131646 -0.000258908 0.000300196 5 1 0.002194753 0.000094769 0.000119687 6 1 -0.000749377 -0.000207152 -0.000627863 7 6 0.002243127 0.004371081 -0.002291910 8 1 -0.000680033 -0.000001708 0.000005167 9 6 -0.002237612 0.004375691 -0.002308299 10 1 0.000678940 0.000000055 0.000003539 11 6 0.038440984 -0.003900743 0.002902660 12 1 -0.000632617 -0.000353952 -0.000556183 13 1 0.001382264 0.000234439 0.000173223 14 6 -0.038446174 -0.003883506 0.002864884 15 1 -0.001379436 0.000235718 0.000171662 16 1 0.000629966 -0.000354294 -0.000556129 ------------------------------------------------------------------- Cartesian Forces: Max 0.038446174 RMS 0.010353074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.45310 # 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 -1.189918 1.197687 0.183044 2 1 0 -1.035474 1.266088 1.241361 3 1 0 -1.325980 2.128060 -0.333487 4 6 0 1.190614 1.197282 0.182145 5 1 0 1.326951 2.127178 -0.335178 6 1 0 1.036615 1.266617 1.240463 7 6 0 -1.385390 0.028396 -0.410801 8 1 0 -1.585412 0.009836 -1.467653 9 6 0 1.385379 0.027454 -0.410893 10 1 0 1.585208 0.008059 -1.467769 11 6 0 -0.935105 -1.224148 0.196959 12 1 0 -1.156152 -1.299305 1.251833 13 1 0 -1.246106 -2.116758 -0.323519 14 6 0 0.934431 -1.224439 0.197654 15 1 0 1.245444 -2.117605 -0.321861 16 1 0 1.154769 -1.298743 1.252737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071713 0.000000 3 H 1.072806 1.818664 0.000000 4 C 2.380532 2.466200 2.732302 0.000000 5 H 2.732606 2.967828 2.652932 1.072808 0.000000 6 H 2.465833 2.072089 2.966692 1.071709 1.818654 7 C 1.325934 2.093792 2.101927 2.890274 3.430365 8 H 2.071764 3.036340 2.416715 3.440667 3.774586 9 C 2.890390 3.181931 3.430745 1.325944 2.101901 10 H 3.441180 3.973663 3.775714 2.071756 2.416635 11 C 2.435242 2.702245 3.416352 3.222146 4.078168 12 H 2.716325 2.568252 3.780069 3.589498 4.519424 13 H 3.353402 3.733211 4.245581 4.144414 4.963039 14 C 3.221764 3.342541 4.078091 2.435283 3.416331 15 H 4.144523 4.369855 4.963671 3.353432 4.245586 16 H 3.588030 3.372781 4.518098 2.716173 3.779954 6 7 8 9 10 6 H 0.000000 7 C 3.182133 0.000000 8 H 3.973464 1.075774 0.000000 9 C 2.093833 2.770769 3.153197 0.000000 10 H 3.036354 3.153102 3.170621 1.075777 0.000000 11 C 3.343724 1.463214 2.171762 2.705667 3.262151 12 H 3.375250 2.140021 3.048560 3.314261 4.076824 13 H 4.370822 2.151442 2.438560 3.395584 3.720282 14 C 2.702453 2.705806 3.262866 1.463188 2.171681 15 H 3.733286 3.396251 3.721907 2.151461 2.438646 16 H 2.568109 3.313769 4.076947 2.140010 3.048633 11 12 13 14 15 11 C 0.000000 12 H 1.080402 0.000000 13 H 1.079060 1.777091 0.000000 14 C 1.869536 2.342528 2.413006 0.000000 15 H 2.412931 2.985597 2.491551 1.079060 0.000000 16 H 2.342607 2.310921 2.986291 1.080403 1.777109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111679 3.7589992 2.3744019 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 228.7646759104 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) = -231.629409760 A.U. after 11 cycles Convg = 0.2413D-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= 2.42D+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= 7.88D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.71D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031877810 0.000210011 0.000636326 2 1 0.000399329 -0.000081567 -0.000576131 3 1 -0.002815596 0.000081063 0.000195520 4 6 0.031880092 0.000192624 0.000626410 5 1 0.002818916 0.000080544 0.000197003 6 1 -0.000403390 -0.000084072 -0.000576612 7 6 0.002847670 0.003001418 -0.002304846 8 1 -0.000749835 -0.000150658 0.000029877 9 6 -0.002843935 0.003006100 -0.002322149 10 1 0.000749078 -0.000148978 0.000028260 11 6 0.037917757 -0.002970196 0.002510658 12 1 -0.000227175 -0.000323634 -0.000576740 13 1 0.001703246 0.000230720 0.000117562 14 6 -0.037922757 -0.002952126 0.002475264 15 1 -0.001700663 0.000231948 0.000116350 16 1 0.000225074 -0.000323198 -0.000576751 ------------------------------------------------------------------- Cartesian Forces: Max 0.037922757 RMS 0.010215652 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= -0.0018383066 Current lowest Hessian eigenvalue = 0.0005943314 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.74370 # 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 -1.209454 1.197838 0.183408 2 1 0 -1.033512 1.265973 1.238225 3 1 0 -1.348674 2.128520 -0.331852 4 6 0 1.210153 1.197423 0.182503 5 1 0 1.349668 2.127633 -0.333533 6 1 0 1.034624 1.266484 1.237325 7 6 0 -1.383478 0.029945 -0.412154 8 1 0 -1.591071 0.008222 -1.467401 9 6 0 1.383468 0.029006 -0.412257 10 1 0 1.590862 0.006457 -1.467529 11 6 0 -0.912121 -1.225675 0.198291 12 1 0 -1.156842 -1.301601 1.248647 13 1 0 -1.232898 -2.115273 -0.322934 14 6 0 0.911444 -1.225955 0.198965 15 1 0 1.232255 -2.116112 -0.321283 16 1 0 1.155444 -1.301032 1.249551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071559 0.000000 3 H 1.072868 1.818917 0.000000 4 C 2.419607 2.480580 2.771119 0.000000 5 H 2.771436 2.982017 2.698343 1.072869 0.000000 6 H 2.480190 2.068136 2.980861 1.071554 1.818907 7 C 1.322479 2.091409 2.100400 2.905777 3.446239 8 H 2.070262 3.035329 2.417414 3.461681 3.798092 9 C 2.905896 3.177416 3.446597 1.322488 2.100375 10 H 3.462189 3.974270 3.799182 2.070252 2.417335 11 C 2.441730 2.702686 3.423778 3.221133 4.079608 12 H 2.717481 2.570556 3.781602 3.603394 4.532718 13 H 3.351662 3.729585 4.245382 4.147038 4.967093 14 C 3.220749 3.327555 4.079511 2.441773 3.423762 15 H 4.147158 4.359388 4.967717 3.351687 4.245387 16 H 3.601910 3.373599 4.531365 2.717326 3.781484 6 7 8 9 10 6 H 0.000000 7 C 3.177582 0.000000 8 H 3.974046 1.075692 0.000000 9 C 2.091450 2.766946 3.156207 0.000000 10 H 3.035342 3.156116 3.181934 1.075695 0.000000 11 C 3.328704 1.473568 2.181285 2.686396 3.249312 12 H 3.376050 2.140710 3.046492 3.313954 4.079033 13 H 4.360315 2.152346 2.438714 3.383975 3.712878 14 C 2.702891 2.686526 3.250008 1.473542 2.181204 15 H 3.729648 3.384653 3.714505 2.152364 2.438807 16 H 2.570386 3.313440 4.079132 2.140700 3.046578 11 12 13 14 15 11 C 0.000000 12 H 1.081158 0.000000 13 H 1.079795 1.771360 0.000000 14 C 1.823566 2.320639 2.379385 0.000000 15 H 2.379324 2.972523 2.465154 1.079795 0.000000 16 H 2.320701 2.312286 2.973193 1.081158 1.771377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5067847 3.7569728 2.3724932 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 228.7778003836 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) = -231.635395200 A.U. after 11 cycles Convg = 0.1997D-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= 2.35D+01 2.63D+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= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.46D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.42D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 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 -0.030788053 0.000386968 0.000846116 2 1 0.000062535 0.000050427 -0.000513151 3 1 -0.003332396 0.000027523 0.000256392 4 6 0.030790599 0.000369657 0.000835923 5 1 0.003335489 0.000026637 0.000257613 6 1 -0.000066019 0.000047886 -0.000513916 7 6 0.003301232 0.001791208 -0.002129517 8 1 -0.000771830 -0.000288435 0.000062835 9 6 -0.003299053 0.001796019 -0.002147510 10 1 0.000771424 -0.000286898 0.000061272 11 6 0.035406360 -0.001916777 0.002008713 12 1 0.000119401 -0.000280807 -0.000560650 13 1 0.001862747 0.000226832 0.000060071 14 6 -0.035410973 -0.001898543 0.001977257 15 1 -0.001860533 0.000227934 0.000059271 16 1 -0.000120930 -0.000279631 -0.000560720 ------------------------------------------------------------------- Cartesian Forces: Max 0.035410973 RMS 0.009671613 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.03430 # 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 -1.229305 1.198057 0.183927 2 1 0 -1.033970 1.266843 1.235222 3 1 0 -1.376328 2.128514 -0.329763 4 6 0 1.230005 1.197631 0.183016 5 1 0 1.377346 2.127620 -0.331435 6 1 0 1.035057 1.267335 1.234317 7 6 0 -1.381219 0.030843 -0.413443 8 1 0 -1.597104 0.005547 -1.466885 9 6 0 1.381211 0.029908 -0.413558 10 1 0 1.596893 0.003793 -1.467024 11 6 0 -0.889917 -1.226606 0.199378 12 1 0 -1.155211 -1.303650 1.245286 13 1 0 -1.218298 -2.113662 -0.322728 14 6 0 0.889238 -1.226874 0.200034 15 1 0 1.217671 -2.114493 -0.321082 16 1 0 1.153803 -1.303068 1.246188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071498 0.000000 3 H 1.072961 1.819029 0.000000 4 C 2.459309 2.497501 2.814686 0.000000 5 H 2.815015 3.001632 2.753674 1.072963 0.000000 6 H 2.497089 2.069028 3.000460 1.071493 1.819019 7 C 1.319969 2.089587 2.099345 2.921583 3.465960 8 H 2.069429 3.034694 2.418425 3.483644 3.826197 9 C 2.921704 3.175151 3.466294 1.319977 2.099322 10 H 3.484150 3.977294 3.827250 2.069417 2.418347 11 C 2.448349 2.703888 3.431242 3.220444 4.083268 12 H 2.718550 2.573371 3.782781 3.615810 4.546813 13 H 3.350269 3.726795 4.245124 4.149051 4.972516 14 C 3.220058 3.314961 4.083149 2.448394 3.431230 15 H 4.149182 4.350334 4.973130 3.350288 4.245129 16 H 3.614308 3.375043 4.545431 2.718389 3.782656 6 7 8 9 10 6 H 0.000000 7 C 3.175282 0.000000 8 H 3.977043 1.075633 0.000000 9 C 2.089626 2.762430 3.159184 0.000000 10 H 3.034706 3.159101 3.193997 1.075636 0.000000 11 C 3.316077 1.482602 2.189691 2.666935 3.236512 12 H 3.377478 2.140873 3.043869 3.311129 4.079230 13 H 4.351222 2.152597 2.437957 3.370547 3.703827 14 C 2.704086 2.667055 3.237186 1.482576 2.189612 15 H 3.726845 3.371236 3.705454 2.152615 2.438059 16 H 2.573172 3.310594 4.079304 2.140863 3.043968 11 12 13 14 15 11 C 0.000000 12 H 1.081776 0.000000 13 H 1.080415 1.766003 0.000000 14 C 1.779156 2.297438 2.345502 0.000000 15 H 2.345453 2.956610 2.435970 1.080415 0.000000 16 H 2.297488 2.309014 2.957266 1.081776 1.766020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039021 3.7523023 2.3698785 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 228.7990130204 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) = -231.641030175 A.U. after 11 cycles Convg = 0.1919D-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= 2.30D+01 2.58D+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= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.85D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 2.56D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029211303 0.000330498 0.000948583 2 1 -0.000236102 0.000174864 -0.000448080 3 1 -0.003704367 -0.000063414 0.000295557 4 6 0.029213883 0.000313455 0.000938416 5 1 0.003707171 -0.000064618 0.000296626 6 1 0.000233181 0.000172296 -0.000449071 7 6 0.003518487 0.000850461 -0.001838899 8 1 -0.000753195 -0.000396768 0.000096854 9 6 -0.003517582 0.000855313 -0.001857360 10 1 0.000753107 -0.000395437 0.000095373 11 6 0.031281196 -0.000897626 0.001480261 12 1 0.000352333 -0.000228150 -0.000514608 13 1 0.001836898 0.000227161 0.000008693 14 6 -0.031285277 -0.000879806 0.001453934 15 1 -0.001835053 0.000228076 0.000008396 16 1 -0.000353377 -0.000226304 -0.000514676 ------------------------------------------------------------------- Cartesian Forces: Max 0.031285277 RMS 0.008829828 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.32488 # 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 -1.249818 1.198209 0.184571 2 1 0 -1.036874 1.268769 1.232342 3 1 0 -1.409208 2.127754 -0.327315 4 6 0 1.250520 1.197770 0.183652 5 1 0 1.410249 2.126848 -0.328978 6 1 0 1.037938 1.269239 1.231429 7 6 0 -1.378692 0.031224 -0.414636 8 1 0 -1.603430 0.001864 -1.466074 9 6 0 1.378683 0.030292 -0.414764 10 1 0 1.603220 0.000121 -1.466226 11 6 0 -0.869025 -1.226937 0.200214 12 1 0 -1.151919 -1.305392 1.241892 13 1 0 -1.203242 -2.111838 -0.322888 14 6 0 0.868343 -1.227192 0.200852 15 1 0 1.202630 -2.112663 -0.321242 16 1 0 1.150502 -1.304791 1.242794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071517 0.000000 3 H 1.073072 1.819070 0.000000 4 C 2.500338 2.517332 2.863583 0.000000 5 H 2.863923 3.026950 2.819457 1.073074 0.000000 6 H 2.516900 2.074812 3.025765 1.071512 1.819060 7 C 1.318147 2.088275 2.098569 2.937947 3.489579 8 H 2.069036 3.034384 2.419484 3.506682 3.858861 9 C 2.938069 3.175170 3.489890 1.318155 2.098548 10 H 3.507189 3.982692 3.859879 2.069023 2.419409 11 C 2.454910 2.705921 3.438609 3.220551 4.089377 12 H 2.719473 2.576749 3.783530 3.627314 4.562084 13 H 3.349044 3.724906 4.244594 4.151029 4.979642 14 C 3.220162 3.305093 4.089237 2.454954 3.438600 15 H 4.151171 4.343165 4.980247 3.349057 4.244599 16 H 3.625794 3.377564 4.560671 2.719301 3.783395 6 7 8 9 10 6 H 0.000000 7 C 3.175266 0.000000 8 H 3.982411 1.075589 0.000000 9 C 2.088313 2.757375 3.162129 0.000000 10 H 3.034395 3.162057 3.206651 1.075592 0.000000 11 C 3.306177 1.490225 2.196775 2.647832 3.224080 12 H 3.379987 2.140573 3.040702 3.306435 4.077875 13 H 4.344016 2.152189 2.436137 3.356114 3.693755 14 C 2.706108 2.647943 3.224730 1.490200 2.196701 15 H 3.724939 3.356813 3.695381 2.152207 2.436251 16 H 2.576515 3.305878 4.077923 2.140563 3.040812 11 12 13 14 15 11 C 0.000000 12 H 1.082256 0.000000 13 H 1.080920 1.761115 0.000000 14 C 1.737367 2.274057 2.312654 0.000000 15 H 2.312613 2.939213 2.405873 1.080921 0.000000 16 H 2.274098 2.302421 2.939863 1.082255 1.761131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029777 3.7434279 2.3660492 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 228.8158801653 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) = -231.646167774 A.U. after 11 cycles Convg = 0.1995D-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= 2.26D+01 2.53D+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= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.42D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 2.44D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027347156 0.000119639 0.000967389 2 1 -0.000488336 0.000279429 -0.000384763 3 1 -0.003909057 -0.000183357 0.000313560 4 6 0.027349618 0.000103049 0.000957363 5 1 0.003911526 -0.000184817 0.000314561 6 1 0.000485933 0.000276862 -0.000385924 7 6 0.003425721 0.000205577 -0.001505056 8 1 -0.000702373 -0.000464448 0.000124134 9 6 -0.003425802 0.000210249 -0.001523701 10 1 0.000702538 -0.000463386 0.000122752 11 6 0.025923410 -0.000022315 0.000987268 12 1 0.000454143 -0.000166790 -0.000445693 13 1 0.001638799 0.000229692 -0.000031709 14 6 -0.025926870 -0.000005400 0.000966903 15 1 -0.001637245 0.000230382 -0.000031411 16 1 -0.000454849 -0.000164365 -0.000445674 ------------------------------------------------------------------- Cartesian Forces: Max 0.027349618 RMS 0.007788327 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.61543 # 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 -1.271393 1.198181 0.185320 2 1 0 -1.042408 1.271805 1.229584 3 1 0 -1.447560 2.125910 -0.324604 4 6 0 1.272097 1.197728 0.184393 5 1 0 1.448624 2.124991 -0.326260 6 1 0 1.043451 1.272250 1.228661 7 6 0 -1.376055 0.031212 -0.415724 8 1 0 -1.609981 -0.002716 -1.464986 9 6 0 1.376046 0.030284 -0.415867 10 1 0 1.609773 -0.004451 -1.465151 11 6 0 -0.850145 -1.226679 0.200802 12 1 0 -1.147747 -1.306716 1.238612 13 1 0 -1.188810 -2.109733 -0.323381 14 6 0 0.849461 -1.226921 0.201426 15 1 0 1.188211 -2.110552 -0.321730 16 1 0 1.146324 -1.306088 1.239514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071607 0.000000 3 H 1.073191 1.819105 0.000000 4 C 2.543491 2.540639 2.918413 0.000000 5 H 2.918764 3.058401 2.896185 1.073193 0.000000 6 H 2.540187 2.085859 3.057206 1.071601 1.819096 7 C 1.316823 2.087445 2.097897 2.955268 3.517204 8 H 2.068889 3.034345 2.420310 3.530990 3.896010 9 C 2.955393 3.177704 3.517489 1.316831 2.097879 10 H 3.531500 3.990550 3.896995 2.068877 2.420240 11 C 2.461226 2.708833 3.445694 3.222101 4.098271 12 H 2.720151 2.580687 3.783709 3.638580 4.578928 13 H 3.347818 3.723967 4.243539 4.153697 4.988882 14 C 3.221707 3.298470 4.098108 2.461267 3.445687 15 H 4.153850 4.338499 4.989480 3.347823 4.243543 16 H 3.637038 3.381742 4.577479 2.719963 3.783561 6 7 8 9 10 6 H 0.000000 7 C 3.177764 0.000000 8 H 3.990235 1.075557 0.000000 9 C 2.087481 2.752101 3.165138 0.000000 10 H 3.034355 3.165081 3.219755 1.075560 0.000000 11 C 3.299523 1.496321 2.202336 2.629860 3.212544 12 H 3.384157 2.139861 3.037024 3.300667 4.075555 13 H 4.339313 2.151101 2.433139 3.341663 3.683465 14 C 2.709004 2.629961 3.213169 1.496298 2.202268 15 H 3.723979 3.342372 3.685090 2.151121 2.433267 16 H 2.580413 3.300088 4.075575 2.139848 3.037146 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081317 1.756800 0.000000 14 C 1.699606 2.251880 2.282395 0.000000 15 H 2.282360 2.921904 2.377022 1.081318 0.000000 16 H 2.251914 2.294071 2.922556 1.082600 1.756814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043598 3.7283443 2.3602968 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 228.8064338744 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) = -231.650714554 A.U. after 11 cycles Convg = 0.2146D-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= 2.22D+01 2.50D+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= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.00D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.36D-08. Inverted reduced A of dimension 316 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 -0.025301459 -0.000161609 0.000924570 2 1 -0.000696375 0.000353925 -0.000323146 3 1 -0.003932563 -0.000318395 0.000314170 4 6 0.025303721 -0.000177530 0.000914672 5 1 0.003934656 -0.000320035 0.000315144 6 1 0.000694434 0.000351411 -0.000324421 7 6 0.002970852 -0.000155429 -0.001188467 8 1 -0.000628086 -0.000485735 0.000137328 9 6 -0.002971644 -0.000151262 -0.001206920 10 1 0.000628419 -0.000485001 0.000136061 11 6 0.019845732 0.000636949 0.000575031 12 1 0.000437820 -0.000099330 -0.000360550 13 1 0.001313952 0.000227711 -0.000057543 14 6 -0.019848534 0.000652589 0.000561023 15 1 -0.001312576 0.000228168 -0.000056592 16 1 -0.000438349 -0.000096428 -0.000360359 ------------------------------------------------------------------- Cartesian Forces: Max 0.025303721 RMS 0.006662008 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.90589 # 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 -1.294357 1.197877 0.186164 2 1 0 -1.050928 1.275924 1.226991 3 1 0 -1.491272 2.122668 -0.321748 4 6 0 1.295063 1.197410 0.185228 5 1 0 1.492358 2.121732 -0.323395 6 1 0 1.051951 1.276342 1.226055 7 6 0 -1.373607 0.030939 -0.416721 8 1 0 -1.616654 -0.007977 -1.463708 9 6 0 1.373598 0.030014 -0.416882 10 1 0 1.616450 -0.009705 -1.463887 11 6 0 -0.834136 -1.225874 0.201158 12 1 0 -1.143545 -1.307466 1.235619 13 1 0 -1.176154 -2.107343 -0.324133 14 6 0 0.833449 -1.226102 0.201772 15 1 0 1.175571 -2.108158 -0.322467 16 1 0 1.142115 -1.306802 1.236523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071759 0.000000 3 H 1.073308 1.819195 0.000000 4 C 2.589420 2.568094 2.979394 0.000000 5 H 2.979755 3.096351 2.983631 1.073309 0.000000 6 H 2.567624 2.102879 3.095149 1.071754 1.819186 7 C 1.315863 2.087078 2.097187 2.974020 3.548786 8 H 2.068826 3.034519 2.420628 3.556690 3.937249 9 C 2.974147 3.183227 3.549046 1.315871 2.097171 10 H 3.557207 4.001071 3.938202 2.068815 2.420567 11 C 2.467104 2.712624 3.452245 3.225841 4.110255 12 H 2.720449 2.585064 3.783137 3.650278 4.597597 13 H 3.346469 3.723998 4.241733 4.157854 5.000603 14 C 3.225443 3.295768 4.110069 2.467138 3.452239 15 H 4.158019 4.337064 5.001194 3.346463 4.241736 16 H 3.648708 3.388215 4.596108 2.720238 3.782970 6 7 8 9 10 6 H 0.000000 7 C 3.183249 0.000000 8 H 4.000719 1.075532 0.000000 9 C 2.087111 2.747205 3.168421 0.000000 10 H 3.034529 3.168383 3.233105 1.075535 0.000000 11 C 3.296791 1.500795 2.206216 2.614062 3.202627 12 H 3.390627 2.138804 3.032964 3.294786 4.072970 13 H 4.337840 2.149374 2.428994 3.328383 3.673930 14 C 2.712771 2.614151 3.203226 1.500773 2.206157 15 H 3.723982 3.329104 3.675556 2.149398 2.429140 16 H 2.584739 3.294181 4.072960 2.138788 3.033096 11 12 13 14 15 11 C 0.000000 12 H 1.082820 0.000000 13 H 1.081616 1.753195 0.000000 14 C 1.667586 2.232480 2.256472 0.000000 15 H 2.256442 2.906378 2.351726 1.081617 0.000000 16 H 2.232510 2.285660 2.907040 1.082819 1.753208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082263 3.7048610 2.3517938 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 228.7398557060 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) = -231.654645428 A.U. after 11 cycles Convg = 0.2251D-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= 2.20D+01 2.47D+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= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 2.29D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023138899 -0.000439140 0.000837979 2 1 -0.000863990 0.000389414 -0.000261299 3 1 -0.003772325 -0.000447440 0.000301971 4 6 0.023140940 -0.000454142 0.000828120 5 1 0.003774012 -0.000449168 0.000302907 6 1 0.000862454 0.000387024 -0.000262629 7 6 0.002154731 -0.000271876 -0.000932469 8 1 -0.000540206 -0.000461150 0.000130939 9 6 -0.002155975 -0.000268584 -0.000950255 10 1 0.000540606 -0.000460783 0.000129795 11 6 0.013797567 0.001046566 0.000274095 12 1 0.000341675 -0.000031667 -0.000267917 13 1 0.000935484 0.000214183 -0.000065793 14 6 -0.013799721 0.001060745 0.000266254 15 1 -0.000934182 0.000214428 -0.000064200 16 1 -0.000342171 -0.000028411 -0.000267497 ------------------------------------------------------------------- Cartesian Forces: Max 0.023140940 RMS 0.005592662 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.19622 # 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 -1.318762 1.197239 0.187087 2 1 0 -1.062819 1.280908 1.224681 3 1 0 -1.539311 2.117862 -0.318885 4 6 0 1.319470 1.196755 0.186140 5 1 0 1.540418 2.116906 -0.320523 6 1 0 1.063823 1.281296 1.223730 7 6 0 -1.371802 0.030551 -0.417664 8 1 0 -1.623281 -0.013540 -1.462431 9 6 0 1.371791 0.029629 -0.417844 10 1 0 1.623083 -0.015266 -1.462624 11 6 0 -0.821735 -1.224610 0.201325 12 1 0 -1.140065 -1.307482 1.233098 13 1 0 -1.166235 -2.104775 -0.324980 14 6 0 0.821046 -1.224823 0.201933 15 1 0 1.165669 -2.105589 -0.323288 16 1 0 1.138627 -1.306774 1.234009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071965 0.000000 3 H 1.073405 1.819377 0.000000 4 C 2.638232 2.600182 3.045672 0.000000 5 H 3.046041 3.140603 3.079730 1.073406 0.000000 6 H 2.599694 2.126642 3.139397 1.071959 1.819369 7 C 1.315179 2.087141 2.096350 2.994588 3.583761 8 H 2.068726 3.034845 2.420253 3.583627 3.981424 9 C 2.994717 3.192320 3.583996 1.315187 2.096337 10 H 3.584155 4.014441 3.982350 2.068719 2.420203 11 C 2.472365 2.717168 3.457984 3.232337 4.125266 12 H 2.720238 2.589556 3.781670 3.662872 4.617916 13 H 3.344963 3.724915 4.239091 4.164142 5.014836 14 C 3.231931 3.297521 4.125055 2.472391 3.457977 15 H 4.164319 4.339438 5.015424 3.344944 4.239092 16 H 3.661268 3.397432 4.616380 2.719998 3.781479 6 7 8 9 10 6 H 0.000000 7 C 3.192305 0.000000 8 H 4.014049 1.075511 0.000000 9 C 2.087170 2.743594 3.172299 0.000000 10 H 3.034854 3.172283 3.246364 1.075514 0.000000 11 C 3.298516 1.503712 2.208450 2.601546 3.195054 12 H 3.399850 2.137533 3.028805 3.289816 4.070838 13 H 4.340178 2.147200 2.424037 3.317512 3.666140 14 C 2.717286 2.601624 3.195629 1.503693 2.208402 15 H 3.724866 3.318247 3.667773 2.147227 2.424204 16 H 2.589171 3.289182 4.070796 2.137511 3.028947 11 12 13 14 15 11 C 0.000000 12 H 1.082939 0.000000 13 H 1.081835 1.750419 0.000000 14 C 1.642781 2.217225 2.236345 0.000000 15 H 2.236317 2.894084 2.331905 1.081837 0.000000 16 H 2.217252 2.278692 2.894761 1.082938 1.750432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144648 3.6714685 2.3398956 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 228.5849233620 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) = -231.658009259 A.U. after 10 cycles Convg = 0.9799D-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= 2.18D+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= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.32D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020926058 -0.000662452 0.000726508 2 1 -0.000990616 0.000380970 -0.000198013 3 1 -0.003451859 -0.000542235 0.000279719 4 6 0.020927900 -0.000676280 0.000716572 5 1 0.003453135 -0.000543945 0.000280545 6 1 0.000989432 0.000378790 -0.000199339 7 6 0.001082077 -0.000219046 -0.000755851 8 1 -0.000450318 -0.000400830 0.000104381 9 6 -0.001083547 -0.000216937 -0.000772446 10 1 0.000450684 -0.000400826 0.000103363 11 6 0.008659809 0.001228055 0.000093487 12 1 0.000220212 0.000027801 -0.000180572 13 1 0.000588406 0.000187389 -0.000055780 14 6 -0.008661372 0.001240800 0.000090978 15 1 -0.000587115 0.000187474 -0.000053636 16 1 -0.000220771 0.000031271 -0.000179915 ------------------------------------------------------------------- Cartesian Forces: Max 0.020927900 RMS 0.004706141 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 3.48647 # 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 -1.344301 1.196250 0.188058 2 1 0 -1.078241 1.286276 1.222824 3 1 0 -1.589596 2.111634 -0.316151 4 6 0 1.345012 1.195749 0.187098 5 1 0 1.590721 2.110654 -0.317782 6 1 0 1.079230 1.286633 1.221854 7 6 0 -1.371127 0.030181 -0.418601 8 1 0 -1.629659 -0.018945 -1.461407 9 6 0 1.371114 0.029261 -0.418801 10 1 0 1.629466 -0.020674 -1.461615 11 6 0 -0.813043 -1.223006 0.201367 12 1 0 -1.137675 -1.306687 1.231168 13 1 0 -1.159348 -2.102223 -0.325676 14 6 0 0.812353 -1.223203 0.201975 15 1 0 1.158801 -2.103036 -0.323948 16 1 0 1.136228 -1.305924 1.232090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072210 0.000000 3 H 1.073464 1.819655 0.000000 4 C 2.689313 2.636869 3.115128 0.000000 5 H 3.115505 3.190051 3.180318 1.073465 0.000000 6 H 2.636363 2.157471 3.188843 1.072204 1.819647 7 C 1.314713 2.087542 2.095393 3.017090 3.620923 8 H 2.068541 3.035253 2.419212 3.611332 4.026652 9 C 3.017221 3.205364 3.621135 1.314721 2.095383 10 H 3.611872 4.030634 4.027553 2.068539 2.419177 11 C 2.476936 2.722168 3.462757 3.241571 4.142571 12 H 2.719460 2.593657 3.779331 3.676411 4.639139 13 H 3.343360 3.726440 4.235776 4.172694 5.031032 14 C 3.241158 3.303629 4.142336 2.476950 3.462746 15 H 4.172884 4.345607 5.031619 3.343326 4.235774 16 H 3.674766 3.409320 4.637550 2.719186 3.779111 6 7 8 9 10 6 H 0.000000 7 C 3.205310 0.000000 8 H 4.030199 1.075498 0.000000 9 C 2.087566 2.742241 3.177104 0.000000 10 H 3.035263 3.177110 3.259125 1.075500 0.000000 11 C 3.304600 1.505423 2.209398 2.592937 3.190135 12 H 3.411753 2.136224 3.024943 3.286514 4.069641 13 H 4.346311 2.144909 2.418910 3.309854 3.660695 14 C 2.722252 2.593004 3.190689 1.505405 2.209362 15 H 3.726351 3.310606 3.662343 2.144939 2.419100 16 H 2.593204 3.285847 4.069566 2.136196 3.025095 11 12 13 14 15 11 C 0.000000 12 H 1.082995 0.000000 13 H 1.082000 1.748459 0.000000 14 C 1.625396 2.206539 2.222317 0.000000 15 H 2.222291 2.885543 2.318150 1.082002 0.000000 16 H 2.206563 2.273903 2.886242 1.082994 1.748471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226612 3.6284401 2.3245638 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 228.3267802124 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) = -231.660900761 A.U. after 10 cycles Convg = 0.9190D-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= 2.16D+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= 6.68D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 2.23D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018744216 -0.000819145 0.000612672 2 1 -0.001071914 0.000333433 -0.000135452 3 1 -0.003031248 -0.000579490 0.000248187 4 6 0.018745900 -0.000831591 0.000602569 5 1 0.003032151 -0.000581087 0.000248792 6 1 0.001071036 0.000331539 -0.000136728 7 6 -0.000032083 -0.000099293 -0.000648576 8 1 -0.000368539 -0.000324462 0.000065003 9 6 0.000030554 -0.000098488 -0.000663533 10 1 0.000368790 -0.000324769 0.000064102 11 6 0.005009007 0.001263183 0.000012058 12 1 0.000121528 0.000072548 -0.000110977 13 1 0.000333808 0.000153440 -0.000032093 14 6 -0.005010069 0.001274663 0.000013643 15 1 -0.000332514 0.000153424 -0.000029546 16 1 -0.000122189 0.000076094 -0.000110121 ------------------------------------------------------------------- Cartesian Forces: Max 0.018745900 RMS 0.004035546 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 3.77679 # 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 -1.370524 1.194928 0.189048 2 1 0 -1.097031 1.291419 1.221571 3 1 0 -1.639865 2.104399 -0.313627 4 6 0 1.371237 1.194410 0.188073 5 1 0 1.641006 2.103395 -0.315254 6 1 0 1.098006 1.291745 1.220580 7 6 0 -1.371877 0.029903 -0.419577 8 1 0 -1.635633 -0.023860 -1.460844 9 6 0 1.371861 0.028983 -0.419798 10 1 0 1.635443 -0.025596 -1.461069 11 6 0 -0.807375 -1.221149 0.201353 12 1 0 -1.136233 -1.305115 1.229818 13 1 0 -1.154968 -2.099844 -0.325985 14 6 0 0.806684 -1.221330 0.201966 15 1 0 1.154444 -2.100658 -0.324210 16 1 0 1.134773 -1.304290 1.230756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072480 0.000000 3 H 1.073482 1.820010 0.000000 4 C 2.741762 2.677662 3.185360 0.000000 5 H 3.185741 3.243143 3.280871 1.073483 0.000000 6 H 2.677139 2.195037 3.241933 1.072474 1.820003 7 C 1.314424 2.088141 2.094415 3.041380 3.658923 8 H 2.068302 3.035688 2.417770 3.639283 4.071112 9 C 3.041513 3.222307 3.659115 1.314431 2.094410 10 H 3.639836 4.049382 4.071995 2.068306 2.417752 11 C 2.480870 2.727223 3.466628 3.252915 4.161015 12 H 2.718145 2.596843 3.776328 3.690565 4.660284 13 H 3.341743 3.728130 4.232132 4.183071 5.048248 14 C 3.252492 3.313251 4.160758 2.480870 3.466613 15 H 4.183275 4.354855 5.048839 3.341692 4.232125 16 H 3.688870 3.423264 4.658636 2.717831 3.776074 6 7 8 9 10 6 H 0.000000 7 C 3.222217 0.000000 8 H 4.048906 1.075497 0.000000 9 C 2.088158 2.743739 3.183017 0.000000 10 H 3.035699 3.183043 3.271077 1.075500 0.000000 11 C 3.314203 1.506436 2.209619 2.587997 3.187532 12 H 3.425725 2.135019 3.021701 3.285055 4.069426 13 H 4.355530 2.142810 2.414261 3.305385 3.657502 14 C 2.727268 2.588055 3.188069 1.506419 2.209594 15 H 3.727997 3.306159 3.659175 2.142843 2.414475 16 H 2.596316 3.284352 4.069320 2.134984 3.021862 11 12 13 14 15 11 C 0.000000 12 H 1.083022 0.000000 13 H 1.082133 1.747132 0.000000 14 C 1.614059 2.199642 2.213278 0.000000 15 H 2.213253 2.880121 2.309413 1.082135 0.000000 16 H 2.199664 2.271006 2.880844 1.083021 1.747143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323798 3.5778015 2.3064298 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 227.9758073300 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) = -231.663412619 A.U. after 10 cycles Convg = 0.8482D-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 2.42D+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= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.82D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.12D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016665664 -0.000927944 0.000513589 2 1 -0.001106786 0.000262061 -0.000078926 3 1 -0.002586139 -0.000560414 0.000210305 4 6 0.016667233 -0.000938878 0.000503267 5 1 0.002586737 -0.000561838 0.000210592 6 1 0.001106175 0.000260506 -0.000080132 7 6 -0.000963889 0.000006468 -0.000584015 8 1 -0.000298408 -0.000251602 0.000024646 9 6 0.000962389 0.000006057 -0.000597071 10 1 0.000298499 -0.000252138 0.000023847 11 6 0.002796333 0.001248602 -0.000010311 12 1 0.000063991 0.000101978 -0.000063296 13 1 0.000181068 0.000121357 -0.000003607 14 6 -0.002796999 0.001259003 -0.000005800 15 1 -0.000179788 0.000121287 -0.000000794 16 1 -0.000064753 0.000105495 -0.000062293 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667233 RMS 0.003524540 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.06726 # 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 -1.397085 1.193285 0.190038 2 1 0 -1.118828 1.295827 1.220996 3 1 0 -1.688611 2.096607 -0.311328 4 6 0 1.397800 1.192750 0.189045 5 1 0 1.689764 2.095578 -0.312958 6 1 0 1.119794 1.296125 1.219982 7 6 0 -1.374053 0.029720 -0.420622 8 1 0 -1.641098 -0.028174 -1.460844 9 6 0 1.374034 0.028798 -0.420863 10 1 0 1.640909 -0.029922 -1.461084 11 6 0 -0.803745 -1.219048 0.201331 12 1 0 -1.135337 -1.302846 1.228951 13 1 0 -1.152212 -2.097683 -0.325774 14 6 0 0.803053 -1.219212 0.201953 15 1 0 1.151714 -2.098499 -0.323940 16 1 0 1.133860 -1.301951 1.229910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072761 0.000000 3 H 1.073474 1.820418 0.000000 4 C 2.794886 2.721942 3.254729 0.000000 5 H 3.255115 3.298607 3.378375 1.073475 0.000000 6 H 2.721404 2.238622 3.297395 1.072755 1.820411 7 C 1.314276 2.088798 2.093541 3.067166 3.696801 8 H 2.068071 3.036118 2.416265 3.667110 4.113710 9 C 3.067301 3.242750 3.696976 1.314283 2.093540 10 H 3.667677 4.070297 4.114580 2.068081 2.416265 11 C 2.484257 2.731957 3.469780 3.265536 4.179573 12 H 2.716344 2.598737 3.772911 3.704887 4.680595 13 H 3.340134 3.729546 4.228475 4.194586 5.065613 14 C 3.265102 3.325281 4.179294 2.484241 3.469759 15 H 4.194805 4.366192 5.066213 3.340065 4.228463 16 H 3.703137 3.438478 4.678884 2.715989 3.772622 6 7 8 9 10 6 H 0.000000 7 C 3.242628 0.000000 8 H 4.069781 1.075512 0.000000 9 C 2.088810 2.748088 3.189958 0.000000 10 H 3.036129 3.190002 3.282007 1.075514 0.000000 11 C 3.326221 1.507149 2.209562 2.585917 3.186531 12 H 3.440980 2.133966 3.019202 3.285134 4.069910 13 H 4.366841 2.141040 2.410449 3.303466 3.655966 14 C 2.731964 2.585966 3.187058 1.507132 2.209548 15 H 3.729368 3.304264 3.657676 2.141077 2.410688 16 H 2.598133 3.284392 4.069774 2.133923 3.019372 11 12 13 14 15 11 C 0.000000 12 H 1.083042 0.000000 13 H 1.082251 1.746201 0.000000 14 C 1.606798 2.195239 2.207548 0.000000 15 H 2.207524 2.876653 2.303927 1.082253 0.000000 16 H 2.195259 2.269198 2.877407 1.083040 1.746212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5434545 3.5221329 2.2864089 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 227.5580877833 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) = -231.665611432 A.U. after 10 cycles Convg = 0.7761D-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= 2.13D+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= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 2.07D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014735594 -0.001010144 0.000433985 2 1 -0.001101661 0.000184388 -0.000032855 3 1 -0.002172521 -0.000507877 0.000171852 4 6 0.014737094 -0.001019515 0.000423406 5 1 0.002172893 -0.000509113 0.000171776 6 1 0.001101288 0.000183189 -0.000033998 7 6 -0.001593076 0.000072077 -0.000540301 8 1 -0.000236882 -0.000191506 -0.000008547 9 6 0.001591634 0.000070670 -0.000551403 10 1 0.000236804 -0.000192200 -0.000009251 11 6 0.001585159 0.001237054 -0.000006426 12 1 0.000038990 0.000119996 -0.000033305 13 1 0.000102442 0.000096549 0.000022032 14 6 -0.001585537 0.001246546 0.000000202 15 1 -0.000101191 0.000096451 0.000025022 16 1 -0.000039844 0.000123433 -0.000032190 ------------------------------------------------------------------- Cartesian Forces: Max 0.014737094 RMS 0.003106815 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 4.35782 # 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 -1.423781 1.191314 0.191025 2 1 0 -1.143251 1.299181 1.221114 3 1 0 -1.735195 2.088570 -0.309237 4 6 0 1.424499 1.190762 0.190012 5 1 0 1.736357 2.087516 -0.310876 6 1 0 1.144210 1.299456 1.220074 7 6 0 -1.377433 0.029607 -0.421755 8 1 0 -1.645916 -0.031907 -1.461426 9 6 0 1.377411 0.028681 -0.422015 10 1 0 1.645724 -0.033673 -1.461682 11 6 0 -0.801349 -1.216667 0.201327 12 1 0 -1.134637 -1.299936 1.228461 13 1 0 -1.150335 -2.095691 -0.325008 14 6 0 0.800656 -1.216813 0.201964 15 1 0 1.149865 -2.096510 -0.323104 16 1 0 1.133139 -1.298962 1.229447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073040 0.000000 3 H 1.073456 1.820853 0.000000 4 C 2.848281 2.769164 3.322495 0.000000 5 H 3.322884 3.355682 3.471552 1.073457 0.000000 6 H 2.768613 2.287461 3.354469 1.073035 1.820847 7 C 1.314234 2.089421 2.092841 3.094086 3.734029 8 H 2.067899 3.036526 2.414940 3.694539 4.153973 9 C 3.094223 3.266157 3.734190 1.314240 2.092844 10 H 3.695118 4.092954 4.154835 2.067915 2.414956 11 C 2.487147 2.736120 3.472367 3.278757 4.197610 12 H 2.714075 2.599141 3.769238 3.719023 4.699680 13 H 3.338482 3.730375 4.224967 4.206637 5.082560 14 C 3.278310 3.338812 4.197311 2.487116 3.472338 15 H 4.206872 4.378779 5.083174 3.338393 4.224949 16 H 3.717208 3.454326 4.697900 2.713677 3.768912 6 7 8 9 10 6 H 0.000000 7 C 3.266007 0.000000 8 H 4.092404 1.075538 0.000000 9 C 2.089428 2.754844 3.197586 0.000000 10 H 3.036538 3.197644 3.291640 1.075540 0.000000 11 C 3.339748 1.507748 2.209456 2.585816 3.186415 12 H 3.456885 2.133037 3.017415 3.286287 4.070712 13 H 4.379411 2.139585 2.407540 3.303312 3.655392 14 C 2.736090 2.585858 3.186939 1.507731 2.209452 15 H 3.730149 3.304140 3.657151 2.139626 2.407806 16 H 2.598459 3.285504 4.070550 2.132987 3.017594 11 12 13 14 15 11 C 0.000000 12 H 1.083060 0.000000 13 H 1.082360 1.745491 0.000000 14 C 1.602005 2.192251 2.203745 0.000000 15 H 2.203721 2.874167 2.300202 1.082363 0.000000 16 H 2.192270 2.267777 2.874955 1.083059 1.745502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5559622 3.4636473 2.2653449 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 227.1013035709 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) = -231.667542430 A.U. after 10 cycles Convg = 0.7047D-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= 2.12D+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= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 2.01D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 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 -0.012976933 -0.001073936 0.000371062 2 1 -0.001068004 0.000112464 0.000001548 3 1 -0.001815051 -0.000445129 0.000137255 4 6 0.012978422 -0.001081760 0.000360177 5 1 0.001815268 -0.000446192 0.000136820 6 1 0.001067838 0.000111610 0.000000447 7 6 -0.001913879 0.000108859 -0.000507798 8 1 -0.000178946 -0.000143768 -0.000032930 9 6 0.001912492 0.000106704 -0.000517050 10 1 0.000178721 -0.000144571 -0.000033539 11 6 0.000942483 0.001231524 0.000008852 12 1 0.000030655 0.000130847 -0.000014774 13 1 0.000064955 0.000079486 0.000041607 14 6 -0.000942688 0.001240288 0.000017149 15 1 -0.000063732 0.000079376 0.000044737 16 1 -0.000031600 0.000134198 -0.000013561 ------------------------------------------------------------------- Cartesian Forces: Max 0.012978422 RMS 0.002744816 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.64845 # 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 -1.450507 1.188996 0.192012 2 1 0 -1.169997 1.301329 1.221908 3 1 0 -1.779518 2.080442 -0.307332 4 6 0 1.451228 1.188429 0.190975 5 1 0 1.780686 2.079363 -0.308990 6 1 0 1.170954 1.301586 1.220839 7 6 0 -1.381687 0.029548 -0.422994 8 1 0 -1.649853 -0.035087 -1.462592 9 6 0 1.381662 0.028617 -0.423273 10 1 0 1.649653 -0.036875 -1.462864 11 6 0 -0.799681 -1.213977 0.201367 12 1 0 -1.133948 -1.296405 1.228271 13 1 0 -1.148890 -2.093794 -0.323707 14 6 0 0.798988 -1.214105 0.202023 15 1 0 1.148452 -2.094617 -0.321720 16 1 0 1.132424 -1.295344 1.229290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073308 0.000000 3 H 1.073438 1.821292 0.000000 4 C 2.901735 2.818934 3.388468 0.000000 5 H 3.388859 3.414017 3.560205 1.073438 0.000000 6 H 2.818372 2.340951 3.412800 1.073303 1.821287 7 C 1.314263 2.089962 2.092322 3.121758 3.770324 8 H 2.067809 3.036908 2.413898 3.721287 4.191694 9 C 3.121896 3.292017 3.770476 1.314269 2.092329 10 H 3.721877 4.116942 4.192553 2.067831 2.413930 11 C 2.489566 2.739599 3.474485 3.292151 4.214837 12 H 2.711320 2.597992 3.765359 3.732763 4.717422 13 H 3.336712 3.730447 4.221635 4.218827 5.098811 14 C 3.291689 3.353278 4.214519 2.489520 3.474449 15 H 4.219078 4.392088 5.099444 3.336603 4.221610 16 H 3.730874 3.470434 4.715564 2.710879 3.764997 6 7 8 9 10 6 H 0.000000 7 C 3.291845 0.000000 8 H 4.116364 1.075572 0.000000 9 C 2.089965 2.763349 3.205359 0.000000 10 H 3.036921 3.205427 3.299507 1.075573 0.000000 11 C 3.354219 1.508281 2.209374 2.586981 3.186608 12 H 3.473066 2.132183 3.016260 3.288096 4.071493 13 H 4.392711 2.138372 2.405473 3.304275 3.655193 14 C 2.739534 2.587018 3.187138 1.508264 2.209377 15 H 3.730173 3.305138 3.657015 2.138416 2.405767 16 H 2.597230 3.287269 4.071308 2.132125 3.016449 11 12 13 14 15 11 C 0.000000 12 H 1.083079 0.000000 13 H 1.082464 1.744904 0.000000 14 C 1.598669 2.190022 2.201016 0.000000 15 H 2.200993 2.872100 2.297342 1.082467 0.000000 16 H 2.190041 2.266372 2.872928 1.083078 1.744914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700234 3.4039643 2.2438789 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 226.6273630456 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) = -231.669239585 A.U. after 10 cycles Convg = 0.5799D-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= 2.11D+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= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.94D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 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 -0.011398322 -0.001119236 0.000320026 2 1 -0.001017957 0.000051383 0.000025411 3 1 -0.001516165 -0.000384936 0.000107757 4 6 0.011399865 -0.001125580 0.000308765 5 1 0.001516289 -0.000385854 0.000106997 6 1 0.001017964 0.000050850 0.000024324 7 6 -0.001983535 0.000136068 -0.000483100 8 1 -0.000120941 -0.000104453 -0.000050144 9 6 0.001982199 0.000133387 -0.000490693 10 1 0.000120603 -0.000105340 -0.000050657 11 6 0.000591160 0.001216002 0.000031367 12 1 0.000027979 0.000137026 -0.000003050 13 1 0.000046360 0.000068114 0.000055172 14 6 -0.000591320 0.001224248 0.000041124 15 1 -0.000045152 0.000068004 0.000058441 16 1 -0.000029027 0.000140317 -0.000001740 ------------------------------------------------------------------- Cartesian Forces: Max 0.011399865 RMS 0.002422819 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.93910 # 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 -1.477212 1.186318 0.193003 2 1 0 -1.198895 1.302212 1.223359 3 1 0 -1.821696 2.072287 -0.305615 4 6 0 1.477937 1.185737 0.191937 5 1 0 1.822870 2.071183 -0.307303 6 1 0 1.199855 1.302458 1.222258 7 6 0 -1.386458 0.029552 -0.424361 8 1 0 -1.652559 -0.037687 -1.464363 9 6 0 1.386429 0.028613 -0.424656 10 1 0 1.652348 -0.039503 -1.464649 11 6 0 -0.798460 -1.210980 0.201476 12 1 0 -1.133213 -1.292259 1.228334 13 1 0 -1.147665 -2.091928 -0.321906 14 6 0 0.797766 -1.211087 0.202158 15 1 0 1.147263 -2.092756 -0.319820 16 1 0 1.131657 -1.291101 1.229395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.073420 1.821719 0.000000 4 C 2.955149 2.871033 3.452696 0.000000 5 H 3.453090 3.473515 3.644567 1.073421 0.000000 6 H 2.870460 2.398750 3.472291 1.073553 1.821714 7 C 1.314337 2.090413 2.091961 3.149817 3.805488 8 H 2.067800 3.037267 2.413151 3.747012 4.226669 9 C 3.149956 3.319926 3.805633 1.314343 2.091971 10 H 3.747612 4.141881 4.227529 2.067827 2.413198 11 C 2.491548 2.742394 3.476204 3.305500 4.231172 12 H 2.708060 2.595307 3.761274 3.746024 4.733852 13 H 3.334761 3.729699 4.218444 4.230947 5.114272 14 C 3.305020 3.368409 4.230835 2.491486 3.476159 15 H 4.231215 4.405867 5.114930 3.334630 4.218411 16 H 3.744050 3.486658 4.731906 2.707574 3.760874 6 7 8 9 10 6 H 0.000000 7 C 3.319737 0.000000 8 H 4.141278 1.075609 0.000000 9 C 2.090411 2.772887 3.212606 0.000000 10 H 3.037282 3.212679 3.304908 1.075610 0.000000 11 C 3.369366 1.508752 2.209325 2.588894 3.186658 12 H 3.489384 2.131365 3.015673 3.290240 4.071966 13 H 4.406489 2.137334 2.404170 3.305887 3.654912 14 C 2.742295 2.588927 3.187201 1.508734 2.209336 15 H 3.729376 3.306790 3.656814 2.137381 2.404494 16 H 2.594465 3.289367 4.071761 2.131300 3.015873 11 12 13 14 15 11 C 0.000000 12 H 1.083099 0.000000 13 H 1.082563 1.744397 0.000000 14 C 1.596226 2.188220 2.198915 0.000000 15 H 2.198890 2.870217 2.294929 1.082566 0.000000 16 H 2.188238 2.264871 2.871091 1.083097 1.744408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5856724 3.3442146 2.2224600 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 226.1513458638 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) = -231.670731195 A.U. after 10 cycles Convg = 0.5435D-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= 2.10D+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= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.87D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 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 -0.009998065 -0.001146111 0.000276409 2 1 -0.000961513 0.000001517 0.000040457 3 1 -0.001268509 -0.000331372 0.000082527 4 6 0.009999728 -0.001151068 0.000264690 5 1 0.001268595 -0.000332179 0.000081486 6 1 0.000961653 0.000001275 0.000039353 7 6 -0.001875305 0.000166429 -0.000463297 8 1 -0.000061402 -0.000070050 -0.000061902 9 6 0.001874029 0.000163393 -0.000469463 10 1 0.000060994 -0.000071013 -0.000062317 11 6 0.000387282 0.001179238 0.000059542 12 1 0.000026023 0.000139576 0.000004642 13 1 0.000035444 0.000060208 0.000063857 14 6 -0.000387526 0.001187197 0.000070680 15 1 -0.000034234 0.000060109 0.000067288 16 1 -0.000027194 0.000142851 0.000006050 ------------------------------------------------------------------- Cartesian Forces: Max 0.009999728 RMS 0.002134816 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.22977 # 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 -1.503875 1.183272 0.193998 2 1 0 -1.229912 1.301800 1.225460 3 1 0 -1.861867 2.064134 -0.304118 4 6 0 1.504605 1.182679 0.192897 5 1 0 1.863045 2.063004 -0.305847 6 1 0 1.230878 1.302042 1.224321 7 6 0 -1.391396 0.029648 -0.425875 8 1 0 -1.653587 -0.039623 -1.466778 9 6 0 1.391364 0.028700 -0.426186 10 1 0 1.653362 -0.041474 -1.467078 11 6 0 -0.797530 -1.207706 0.201685 12 1 0 -1.132448 -1.287512 1.228624 13 1 0 -1.146584 -2.090050 -0.319639 14 6 0 0.796835 -1.207791 0.202402 15 1 0 1.146225 -2.090884 -0.317435 16 1 0 1.130850 -1.286243 1.229737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073786 0.000000 3 H 1.073404 1.822122 0.000000 4 C 3.008480 2.925399 3.515270 0.000000 5 H 3.515668 3.534220 3.724913 1.073404 0.000000 6 H 2.924815 2.460790 3.532984 1.073782 1.822118 7 C 1.314437 2.090778 2.091722 3.177922 3.839314 8 H 2.067865 3.037608 2.412666 3.771303 4.258580 9 C 3.178061 3.349597 3.839454 1.314442 2.091736 10 H 3.771912 4.167423 4.259448 2.067897 2.412727 11 C 2.493142 2.744574 3.477584 3.318711 4.246621 12 H 2.704290 2.591147 3.756978 3.758806 4.749057 13 H 3.332584 3.728126 4.215343 4.242907 5.128930 14 C 3.318209 3.384138 4.246263 2.493066 3.477531 15 H 4.243193 4.420051 5.129617 3.332430 4.215300 16 H 3.756731 3.503024 4.747008 2.703758 3.756539 6 7 8 9 10 6 H 0.000000 7 C 3.349396 0.000000 8 H 4.166799 1.075649 0.000000 9 C 2.090773 2.782760 3.218575 0.000000 10 H 3.037623 3.218651 3.306950 1.075651 0.000000 11 C 3.385123 1.509157 2.209303 2.591173 3.186180 12 H 3.505869 2.130571 3.015627 3.292482 4.071875 13 H 4.420682 2.136431 2.403587 3.307814 3.654174 14 C 2.744444 2.591204 3.186745 1.509137 2.209321 15 H 3.727751 3.308766 3.656174 2.136482 2.403945 16 H 2.590223 3.291556 4.071651 2.130498 3.015839 11 12 13 14 15 11 C 0.000000 12 H 1.083117 0.000000 13 H 1.082659 1.743958 0.000000 14 C 1.594364 2.186692 2.197222 0.000000 15 H 2.197196 2.868459 2.292811 1.082663 0.000000 16 H 2.186711 2.263298 2.869387 1.083115 1.743969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6028438 3.2852041 2.2014035 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 225.6832825229 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) = -231.672042339 A.U. after 10 cycles Convg = 0.4304D-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= 2.09D+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= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.79D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008767373 -0.001157646 0.000236936 2 1 -0.000905492 -0.000038929 0.000047857 3 1 -0.001062898 -0.000284480 0.000060284 4 6 0.008769209 -0.001161320 0.000224662 5 1 0.001062991 -0.000285209 0.000059001 6 1 0.000905722 -0.000038907 0.000046708 7 6 -0.001655016 0.000204722 -0.000445177 8 1 -0.000000689 -0.000038405 -0.000068772 9 6 0.001653827 0.000201449 -0.000450153 10 1 0.000000258 -0.000039447 -0.000069088 11 6 0.000262133 0.001120226 0.000091471 12 1 0.000023325 0.000139003 0.000009812 13 1 0.000027582 0.000054286 0.000068764 14 6 -0.000262584 0.001128130 0.000103980 15 1 -0.000026353 0.000054211 0.000072391 16 1 -0.000024643 0.000142316 0.000011323 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769209 RMS 0.001878335 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.52044 # 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 -1.530479 1.179853 0.194990 2 1 0 -1.263114 1.300060 1.228204 3 1 0 -1.900104 2.056007 -0.302898 4 6 0 1.531216 1.179251 0.193849 5 1 0 1.901288 2.054851 -0.304683 6 1 0 1.264090 1.300309 1.227021 7 6 0 -1.396178 0.029876 -0.427549 8 1 0 -1.652428 -0.040765 -1.469884 9 6 0 1.396141 0.028917 -0.427874 10 1 0 1.652188 -0.042657 -1.470196 11 6 0 -0.796798 -1.204204 0.202029 12 1 0 -1.131694 -1.282192 1.229132 13 1 0 -1.145634 -2.088134 -0.316946 14 6 0 0.796101 -1.204263 0.202788 15 1 0 1.145325 -2.088974 -0.314600 16 1 0 1.130043 -1.280794 1.230309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073995 0.000000 3 H 1.073388 1.822495 0.000000 4 C 3.061696 2.982074 3.576230 0.000000 5 H 3.576635 3.596233 3.801393 1.073388 0.000000 6 H 2.981478 2.527204 3.594976 1.073991 1.822491 7 C 1.314549 2.091074 2.091575 3.205750 3.871549 8 H 2.067990 3.037936 2.412395 3.793684 4.286979 9 C 3.205888 3.380834 3.871685 1.314554 2.091592 10 H 3.794304 4.193237 4.287861 2.068028 2.412470 11 C 2.494407 2.746238 3.478680 3.331753 4.261204 12 H 2.700026 2.585594 3.752485 3.771154 4.763132 13 H 3.330154 3.725741 4.212283 4.254673 5.142782 14 C 3.331223 3.400511 4.260822 2.494316 3.478618 15 H 4.254978 4.434679 5.143505 3.329974 4.212228 16 H 3.768958 3.519660 4.760962 2.699446 3.752005 6 7 8 9 10 6 H 0.000000 7 C 3.380625 0.000000 8 H 4.192594 1.075693 0.000000 9 C 2.091065 2.792319 3.222486 0.000000 10 H 3.037953 3.222562 3.304616 1.075694 0.000000 11 C 3.401537 1.509496 2.209295 2.593521 3.184817 12 H 3.522655 2.129804 3.016122 3.294636 4.070973 13 H 4.435329 2.135644 2.403711 3.309808 3.652639 14 C 2.746078 2.593552 3.185412 1.509475 2.209318 15 H 3.725311 3.310819 3.654759 2.135698 2.404106 16 H 2.584583 3.293651 4.070732 2.129724 3.016347 11 12 13 14 15 11 C 0.000000 12 H 1.083134 0.000000 13 H 1.082753 1.743586 0.000000 14 C 1.592900 2.185372 2.195834 0.000000 15 H 2.195806 2.866849 2.290960 1.082757 0.000000 16 H 2.185393 2.261738 2.867839 1.083132 1.743598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6214131 3.2275452 2.1809479 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 225.2302762700 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) = -231.673196075 A.U. after 9 cycles Convg = 0.8926D-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= 2.08D+01 2.37D+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= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-15 1.70D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007693890 -0.001158689 0.000199728 2 1 -0.000853703 -0.000072275 0.000047852 3 1 -0.000891583 -0.000243292 0.000040272 4 6 0.007695930 -0.001161183 0.000186784 5 1 0.000891720 -0.000243977 0.000038780 6 1 0.000853978 -0.000072009 0.000046638 7 6 -0.001374502 0.000250895 -0.000426334 8 1 0.000059638 -0.000008453 -0.000070186 9 6 0.001373445 0.000247443 -0.000430334 10 1 -0.000060045 -0.000009585 -0.000070409 11 6 0.000182491 0.001044467 0.000124855 12 1 0.000019785 0.000135830 0.000013276 13 1 0.000021153 0.000049553 0.000070776 14 6 -0.000183254 0.001052525 0.000138767 15 1 -0.000019887 0.000049512 0.000074641 16 1 -0.000021275 0.000139237 0.000014896 ------------------------------------------------------------------- Cartesian Forces: Max 0.007695930 RMS 0.001652105 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.81110 # 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 -1.556997 1.176058 0.195964 2 1 0 -1.298608 1.296943 1.231577 3 1 0 -1.936408 2.047940 -0.302029 4 6 0 1.557742 1.175449 0.194773 5 1 0 1.937601 2.046755 -0.303887 6 1 0 1.299596 1.297210 1.230340 7 6 0 -1.400506 0.030287 -0.429386 8 1 0 -1.648570 -0.040952 -1.473709 9 6 0 1.400466 0.029314 -0.429724 10 1 0 1.648314 -0.042897 -1.474032 11 6 0 -0.796207 -1.200530 0.202538 12 1 0 -1.131004 -1.276348 1.229849 13 1 0 -1.144824 -2.086161 -0.313871 14 6 0 0.795506 -1.200558 0.203350 15 1 0 1.144573 -2.087009 -0.311355 16 1 0 1.129284 -1.274799 1.231106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074184 0.000000 3 H 1.073373 1.822836 0.000000 4 C 3.114740 3.041128 3.635538 0.000000 5 H 3.635956 3.659633 3.874009 1.073372 0.000000 6 H 3.040516 2.598205 3.658343 1.074180 1.822833 7 C 1.314665 2.091315 2.091491 3.232987 3.901904 8 H 2.068166 3.038257 2.412293 3.813647 4.311337 9 C 3.233124 3.413474 3.902036 1.314670 2.091511 10 H 3.814283 4.218986 4.312241 2.068208 2.412380 11 C 2.495399 2.747489 3.479541 3.344610 4.274930 12 H 2.695307 2.578744 3.747828 3.783127 4.776159 13 H 3.327445 3.722559 4.209221 4.266226 5.155816 14 C 3.344044 3.417612 4.274518 2.495293 3.479470 15 H 4.266551 4.449820 5.156582 3.327237 4.209151 16 H 3.780784 3.536738 4.773842 2.694676 3.747306 6 7 8 9 10 6 H 0.000000 7 C 3.413259 0.000000 8 H 4.218322 1.075742 0.000000 9 C 2.091302 2.800972 3.223579 0.000000 10 H 3.038276 3.223654 3.296884 1.075743 0.000000 11 C 3.418694 1.509773 2.209286 2.595697 3.182245 12 H 3.539917 2.129081 3.017168 3.296555 4.069027 13 H 4.450502 2.134963 2.404551 3.311670 3.650002 14 C 2.747300 2.595728 3.182879 1.509750 2.209315 15 H 3.722068 3.312748 3.652269 2.135021 2.404988 16 H 2.577641 3.295500 4.068769 2.128992 3.017408 11 12 13 14 15 11 C 0.000000 12 H 1.083147 0.000000 13 H 1.082845 1.743290 0.000000 14 C 1.591713 2.184235 2.194696 0.000000 15 H 2.194666 2.865438 2.289398 1.082850 0.000000 16 H 2.184259 2.260289 2.866501 1.083145 1.743303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6412397 3.1717347 2.1612893 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 224.7979516018 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) = -231.674214051 A.U. after 9 cycles Convg = 0.8946D-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= 2.07D+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= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.62D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 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 -0.006764392 -0.001153930 0.000164036 2 1 -0.000807680 -0.000100546 0.000039962 3 1 -0.000748778 -0.000207015 0.000022471 4 6 0.006766639 -0.001155335 0.000150283 5 1 0.000748985 -0.000207690 0.000020789 6 1 0.000807949 -0.000100045 0.000038671 7 6 -0.001072544 0.000302817 -0.000405615 8 1 0.000117413 0.000020153 -0.000064899 9 6 0.001071683 0.000299186 -0.000408823 10 1 -0.000117750 0.000018911 -0.000065042 11 6 0.000131014 0.000959514 0.000157376 12 1 0.000015690 0.000130674 0.000015487 13 1 0.000015671 0.000045585 0.000070588 14 6 -0.000132171 0.000967905 0.000172758 15 1 -0.000014353 0.000045589 0.000074736 16 1 -0.000017376 0.000134227 0.000017220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766639 RMS 0.001455191 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.10174 # 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 -1.583376 1.171888 0.196897 2 1 0 -1.336471 1.292389 1.235527 3 1 0 -1.970729 2.039976 -0.301579 4 6 0 1.584132 1.171275 0.195647 5 1 0 1.971937 2.038761 -0.303527 6 1 0 1.337472 1.292688 1.234226 7 6 0 -1.404128 0.030927 -0.431375 8 1 0 -1.641571 -0.040021 -1.478240 9 6 0 1.404084 0.029939 -0.431724 10 1 0 1.641301 -0.042031 -1.478572 11 6 0 -0.795713 -1.196740 0.203238 12 1 0 -1.130429 -1.270049 1.230768 13 1 0 -1.144168 -2.084117 -0.310471 14 6 0 0.795006 -1.196732 0.204117 15 1 0 1.143988 -2.084973 -0.307748 16 1 0 1.128622 -1.268321 1.232124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.073358 1.823147 0.000000 4 C 3.167508 3.102570 3.693089 0.000000 5 H 3.693527 3.724422 3.942666 1.073358 0.000000 6 H 3.101934 2.673943 3.723081 1.074350 1.823144 7 C 1.314780 2.091513 2.091450 3.259332 3.930083 8 H 2.068379 3.038575 2.412315 3.830704 4.331134 9 C 3.259467 3.447339 3.930210 1.314785 2.091472 10 H 3.831363 4.244307 4.332070 2.068427 2.412415 11 C 2.496167 2.748419 3.480206 3.357263 4.287792 12 H 2.690187 2.570713 3.743055 3.794783 4.788210 13 H 3.324438 3.718586 4.206118 4.277540 5.168004 14 C 3.356652 3.435510 4.287342 2.496047 3.480127 15 H 4.277887 4.465529 5.168820 3.324197 4.206031 16 H 3.792262 3.554425 4.785714 2.689499 3.742485 6 7 8 9 10 6 H 0.000000 7 C 3.447120 0.000000 8 H 4.243617 1.075798 0.000000 9 C 2.091497 2.808212 3.221196 0.000000 10 H 3.038595 3.221271 3.282873 1.075799 0.000000 11 C 3.436665 1.509989 2.209263 2.597503 3.178188 12 H 3.557831 2.128419 3.018768 3.298121 4.065838 13 H 4.466255 2.134387 2.406122 3.313234 3.646013 14 C 2.748201 2.597535 3.178871 1.509964 2.209297 15 H 3.718026 3.314394 3.648455 2.134449 2.406608 16 H 2.569512 3.296983 4.065559 2.128320 3.019023 11 12 13 14 15 11 C 0.000000 12 H 1.083156 0.000000 13 H 1.082938 1.743076 0.000000 14 C 1.590719 2.183274 2.193774 0.000000 15 H 2.193742 2.864280 2.288157 1.082943 0.000000 16 H 2.183300 2.259052 2.865431 1.083154 1.743090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6621955 3.1181848 2.1425914 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 224.3910751322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675116651 A.U. after 10 cycles Convg = 0.5165D-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 2.36D+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= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.54D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005965982 -0.001146569 0.000129754 2 1 -0.000767265 -0.000125082 0.000023580 3 1 -0.000630344 -0.000175351 0.000007377 4 6 0.005968405 -0.001146964 0.000115021 5 1 0.000630638 -0.000176048 0.000005511 6 1 0.000767477 -0.000124346 0.000022217 7 6 -0.000777495 0.000357567 -0.000382691 8 1 0.000170176 0.000047248 -0.000051608 9 6 0.000776915 0.000353691 -0.000385252 10 1 -0.000170391 0.000045867 -0.000051705 11 6 0.000097932 0.000872299 0.000186794 12 1 0.000011359 0.000124162 0.000016710 13 1 0.000011027 0.000042198 0.000068756 14 6 -0.000099541 0.000881165 0.000203742 15 1 -0.000009644 0.000042255 0.000073233 16 1 -0.000013268 0.000127909 0.000018562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968405 RMS 0.001286510 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.39237 # 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 -1.609543 1.167348 0.197756 2 1 0 -1.376679 1.286352 1.239952 3 1 0 -2.003022 2.032159 -0.301592 4 6 0 1.610311 1.166736 0.196434 5 1 0 2.004251 2.030910 -0.303652 6 1 0 1.377690 1.286700 1.238572 7 6 0 -1.406848 0.031841 -0.433486 8 1 0 -1.631152 -0.037831 -1.483396 9 6 0 1.406802 0.030834 -0.433845 10 1 0 1.630874 -0.039924 -1.483733 11 6 0 -0.795286 -1.192890 0.204145 12 1 0 -1.130013 -1.263387 1.231873 13 1 0 -1.143676 -2.081989 -0.306818 14 6 0 0.794569 -1.192840 0.205107 15 1 0 1.143580 -2.082855 -0.303846 16 1 0 1.128098 -1.261448 1.233350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074505 0.000000 3 H 1.073346 1.823429 0.000000 4 C 3.219855 3.166283 3.748755 0.000000 5 H 3.749221 3.790484 4.007274 1.073346 0.000000 6 H 3.165613 2.754369 3.789066 1.074502 1.823426 7 C 1.314887 2.091675 2.091433 3.284515 3.955848 8 H 2.068621 3.038888 2.412428 3.844462 4.345991 9 C 3.284649 3.482196 3.955969 1.314892 2.091459 10 H 3.845155 4.268822 4.346974 2.068674 2.412540 11 C 2.496754 2.749101 3.480710 3.369687 4.299785 12 H 2.684738 2.561655 3.738219 3.806180 4.799358 13 H 3.321117 3.713827 4.202942 4.288580 5.179323 14 C 3.369020 3.454217 4.299288 2.496619 3.480621 15 H 4.288952 4.481805 5.180198 3.320837 4.202834 16 H 3.803444 3.572847 4.796645 2.683990 3.737598 6 7 8 9 10 6 H 0.000000 7 C 3.481968 0.000000 8 H 4.268093 1.075861 0.000000 9 C 2.091656 2.813650 3.214877 0.000000 10 H 3.038910 3.214954 3.262027 1.075862 0.000000 11 C 3.455464 1.510148 2.209214 2.598792 3.172462 12 H 3.576529 2.127833 3.020896 3.299250 4.061265 13 H 4.482586 2.133912 2.408433 3.314377 3.640507 14 C 2.748854 2.598823 3.173201 1.510121 2.209253 15 H 3.713188 3.315634 3.643158 2.133979 2.408975 16 H 2.560348 3.298013 4.060961 2.127724 3.021166 11 12 13 14 15 11 C 0.000000 12 H 1.083161 0.000000 13 H 1.083031 1.742948 0.000000 14 C 1.589855 2.182485 2.193045 0.000000 15 H 2.193009 2.863422 2.287258 1.083037 0.000000 16 H 2.182514 2.258112 2.864675 1.083159 1.742963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6841847 3.0672112 2.1249742 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 224.0134866011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675922740 A.U. after 10 cycles Convg = 0.4945D-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= 2.05D+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= 5.67D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-15 1.47D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005285997 -0.001137918 0.000096937 2 1 -0.000731369 -0.000146489 -0.000001191 3 1 -0.000532942 -0.000148321 -0.000004459 4 6 0.005288527 -0.001137365 0.000081022 5 1 0.000533335 -0.000149068 -0.000006521 6 1 0.000731463 -0.000145506 -0.000002593 7 6 -0.000509665 0.000411901 -0.000357276 8 1 0.000215592 0.000072314 -0.000029845 9 6 0.000509473 0.000407647 -0.000359303 10 1 -0.000215629 0.000070756 -0.000029952 11 6 0.000077058 0.000788179 0.000211080 12 1 0.000007103 0.000116775 0.000017108 13 1 0.000007241 0.000039299 0.000065662 14 6 -0.000079153 0.000797624 0.000229723 15 1 -0.000005776 0.000039413 0.000070517 16 1 -0.000009261 0.000120758 0.000019091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288527 RMS 0.001144419 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.68299 # 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 -1.635420 1.162453 0.198505 2 1 0 -1.419075 1.278824 1.244688 3 1 0 -2.033292 2.024525 -0.302078 4 6 0 1.636201 1.161846 0.197098 5 1 0 2.034552 2.023237 -0.304275 6 1 0 1.420090 1.279242 1.243211 7 6 0 -1.408557 0.033059 -0.435673 8 1 0 -1.617260 -0.034295 -1.489016 9 6 0 1.408510 0.032029 -0.436040 10 1 0 1.616985 -0.036491 -1.489355 11 6 0 -0.794899 -1.189028 0.205259 12 1 0 -1.129790 -1.256475 1.233140 13 1 0 -1.143348 -2.079765 -0.303001 14 6 0 0.794169 -1.188926 0.206321 15 1 0 1.143352 -2.080643 -0.299730 16 1 0 1.127739 -1.254286 1.234764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.073338 1.823682 0.000000 4 C 3.271622 3.232003 3.802443 0.000000 5 H 3.802951 3.857587 4.067845 1.073337 0.000000 6 H 3.231283 2.839165 3.856061 1.074634 1.823679 7 C 1.314983 2.091806 2.091430 3.308339 3.979079 8 H 2.068879 3.039193 2.412601 3.854704 4.355775 9 C 3.308476 3.517752 3.979194 1.314988 2.091459 10 H 3.855448 4.292167 4.356826 2.068938 2.412727 11 C 2.497195 2.749600 3.481082 3.381852 4.310923 12 H 2.679056 2.551776 3.733386 3.817376 4.809700 13 H 3.317472 3.708300 4.199667 4.299307 5.189767 14 C 3.381116 3.473679 4.310368 2.497045 3.480984 15 H 4.299707 4.498585 5.190710 3.317148 4.199534 16 H 3.814382 3.592075 4.806724 2.678242 3.732708 6 7 8 9 10 6 H 0.000000 7 C 3.517508 0.000000 8 H 4.291379 1.075930 0.000000 9 C 2.091784 2.817066 3.204440 0.000000 10 H 3.039217 3.204526 3.234245 1.075931 0.000000 11 C 3.475036 1.510253 2.209130 2.599471 3.165002 12 H 3.596088 2.127333 3.023489 3.299904 4.055257 13 H 4.499436 2.133533 2.411467 3.315019 3.633435 14 C 2.749322 2.599500 3.165806 1.510223 2.209174 15 H 3.707570 3.316391 3.636333 2.133605 2.412073 16 H 2.550354 3.298547 4.054920 2.127211 3.023775 11 12 13 14 15 11 C 0.000000 12 H 1.083162 0.000000 13 H 1.083125 1.742906 0.000000 14 C 1.589068 2.181865 2.192482 0.000000 15 H 2.192443 2.862886 2.286703 1.083132 0.000000 16 H 2.181897 2.257530 2.864258 1.083160 1.742923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7071563 3.0189952 2.1084911 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 223.6676057109 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) = -231.676649125 A.U. after 10 cycles Convg = 0.3858D-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= 2.03D+01 2.34D+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= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.80D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-15 1.45D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 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 -0.004711339 -0.001127844 0.000065574 2 1 -0.000698238 -0.000164716 -0.000033031 3 1 -0.000453788 -0.000125992 -0.000012764 4 6 0.004713874 -0.001126384 0.000048242 5 1 0.000454287 -0.000126811 -0.000015049 6 1 0.000698147 -0.000163460 -0.000034408 7 6 -0.000282248 0.000462722 -0.000328798 8 1 0.000251518 0.000094578 -0.000000538 9 6 0.000282574 0.000457893 -0.000330379 10 1 -0.000251317 0.000092794 -0.000000745 11 6 0.000064265 0.000710690 0.000228645 12 1 0.000003139 0.000108816 0.000016814 13 1 0.000004316 0.000036842 0.000061529 14 6 -0.000066865 0.000720786 0.000249147 15 1 -0.000002754 0.000037012 0.000066812 16 1 -0.000005571 0.000113073 0.000018947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713874 RMS 0.001026410 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.97360 # 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 -1.660945 1.157227 0.199107 2 1 0 -1.463376 1.269852 1.249520 3 1 0 -2.061643 2.017088 -0.303010 4 6 0 1.661740 1.156630 0.197597 5 1 0 2.062945 2.015754 -0.305375 6 1 0 1.464384 1.270366 1.247926 7 6 0 -1.409240 0.034597 -0.437872 8 1 0 -1.600104 -0.029395 -1.494875 9 6 0 1.409196 0.033539 -0.438247 10 1 0 1.599848 -0.031721 -1.495212 11 6 0 -0.794534 -1.185189 0.206563 12 1 0 -1.129776 -1.249442 1.234532 13 1 0 -1.143171 -2.077431 -0.299127 14 6 0 0.793786 -1.185027 0.207746 15 1 0 1.143292 -2.078322 -0.295497 16 1 0 1.127558 -1.246959 1.236333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074749 0.000000 3 H 1.073332 1.823906 0.000000 4 C 3.322685 3.299350 3.854163 0.000000 5 H 3.854728 3.925431 4.124589 1.073332 0.000000 6 H 3.298561 2.927760 3.923756 1.074745 1.823903 7 C 1.315064 2.091907 2.091432 3.330720 3.999826 8 H 2.069141 3.039480 2.412809 3.861443 4.360674 9 C 3.330864 3.553688 3.999935 1.315070 2.091464 10 H 3.862264 4.314045 4.361821 2.069205 2.412949 11 C 2.497526 2.749970 3.481351 3.393740 4.321261 12 H 2.673257 2.541330 3.728623 3.828443 4.819365 13 H 3.313508 3.702045 4.196271 4.309688 5.199364 14 C 3.392924 3.493781 4.320635 2.497359 3.481244 15 H 4.310122 4.515757 5.200389 3.313132 4.196108 16 H 3.825140 3.612125 4.816075 2.672370 3.727882 6 7 8 9 10 6 H 0.000000 7 C 3.553415 0.000000 8 H 4.313169 1.076002 0.000000 9 C 2.091882 2.818436 3.190033 0.000000 10 H 3.039505 3.190138 3.199954 1.076003 0.000000 11 C 3.495268 1.510311 2.209003 2.599519 3.155882 12 H 3.616528 2.126921 3.026448 3.300092 4.047863 13 H 4.516687 2.133239 2.415172 3.315136 3.624873 14 C 2.749661 2.599544 3.156757 1.510278 2.209053 15 H 3.701212 3.316643 3.628062 2.133317 2.415851 16 H 2.539786 3.298590 4.047481 2.126785 3.026748 11 12 13 14 15 11 C 0.000000 12 H 1.083160 0.000000 13 H 1.083220 1.742944 0.000000 14 C 1.588320 2.181405 2.192055 0.000000 15 H 2.192012 2.862668 2.286465 1.083228 0.000000 16 H 2.181440 2.257336 2.864181 1.083158 1.742962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7311136 2.9735440 2.0931086 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 223.3538838108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677309953 A.U. after 10 cycles Convg = 0.2837D-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= 2.02D+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= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.45D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-15 1.43D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004227970 -0.001115368 0.000035451 2 1 -0.000665892 -0.000179339 -0.000069179 3 1 -0.000390297 -0.000108237 -0.000017758 4 6 0.004230375 -0.001113017 0.000016438 5 1 0.000390905 -0.000109150 -0.000020308 6 1 0.000665546 -0.000177774 -0.000070432 7 6 -0.000102301 0.000507328 -0.000296403 8 1 0.000276362 0.000113243 0.000033755 9 6 0.000103299 0.000501658 -0.000297617 10 1 -0.000275856 0.000111169 0.000033323 11 6 0.000056590 0.000641679 0.000238547 12 1 -0.000000361 0.000100456 0.000015970 13 1 0.000002236 0.000034814 0.000056526 14 6 -0.000059704 0.000652480 0.000261111 15 1 -0.000000558 0.000035031 0.000062292 16 1 -0.000002374 0.000105027 0.000018284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230375 RMS 0.000929075 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.26422 # 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 -1.686092 1.151699 0.199527 2 1 0 -1.509215 1.259540 1.254212 3 1 0 -2.088294 2.009831 -0.304336 4 6 0 1.686901 1.151117 0.197895 5 1 0 2.089650 2.008443 -0.306901 6 1 0 1.510198 1.260182 1.252479 7 6 0 -1.408980 0.036455 -0.440012 8 1 0 -1.580127 -0.023187 -1.500709 9 6 0 1.408944 0.035360 -0.440394 10 1 0 1.579912 -0.025678 -1.501041 11 6 0 -0.794177 -1.181395 0.208024 12 1 0 -1.129972 -1.242421 1.236004 13 1 0 -1.143116 -2.074971 -0.295305 14 6 0 0.793407 -1.181164 0.209352 15 1 0 1.143374 -2.075880 -0.291250 16 1 0 1.127551 -1.239592 1.238019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074838 0.000000 3 H 1.073329 1.824100 0.000000 4 C 3.372993 3.367895 3.904064 0.000000 5 H 3.904704 3.993715 4.177945 1.073329 0.000000 6 H 3.367008 3.019413 3.991840 1.074833 1.824096 7 C 1.315131 2.091980 2.091432 3.351698 4.018317 8 H 2.069393 3.039738 2.413028 3.864934 4.361188 9 C 3.351859 3.589702 4.018423 1.315138 2.091468 10 H 3.865868 4.334272 4.362469 2.069464 2.413183 11 C 2.497781 2.750264 3.481548 3.405358 4.330898 12 H 2.667464 2.530606 3.724000 3.839462 4.828524 13 H 3.309242 3.695131 4.192738 4.319709 5.208184 14 C 3.404447 3.514376 4.330188 2.497598 3.481430 15 H 4.320186 4.533178 5.209307 3.308805 4.192538 16 H 3.835795 3.632968 4.824859 2.666499 3.723190 6 7 8 9 10 6 H 0.000000 7 C 3.589378 0.000000 8 H 4.333265 1.076070 0.000000 9 C 2.091951 2.817925 3.172104 0.000000 10 H 3.039765 3.172243 3.160040 1.076071 0.000000 11 C 3.516010 1.510328 2.208830 2.598977 3.145296 12 H 3.637827 2.126593 3.029649 3.299868 4.039227 13 H 4.534198 2.133012 2.419461 3.314749 3.615008 14 C 2.749922 2.598996 3.146249 1.510293 2.208887 15 H 3.694180 3.316414 3.618535 2.133097 2.420224 16 H 2.528932 3.298192 4.038786 2.126441 3.029961 11 12 13 14 15 11 C 0.000000 12 H 1.083155 0.000000 13 H 1.083317 1.743049 0.000000 14 C 1.587585 2.181090 2.191733 0.000000 15 H 2.191685 2.862736 2.286494 1.083326 0.000000 16 H 2.181127 2.257525 2.864414 1.083153 1.743069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7561172 2.9306806 2.0787036 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 223.0705836156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677916332 A.U. after 10 cycles Convg = 0.2537D-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= 2.01D+01 2.32D+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= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.40D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003821011 -0.001099503 0.000006377 2 1 -0.000632533 -0.000189918 -0.000106107 3 1 -0.000340025 -0.000094603 -0.000020102 4 6 0.003823128 -0.001096246 -0.000014614 5 1 0.000340742 -0.000095628 -0.000022970 6 1 0.000631864 -0.000187992 -0.000107102 7 6 0.000028406 0.000543816 -0.000259425 8 1 0.000289333 0.000127703 0.000069498 9 6 -0.000026561 0.000536975 -0.000260353 10 1 -0.000288458 0.000125264 0.000068679 11 6 0.000051876 0.000581702 0.000240635 12 1 -0.000003279 0.000091813 0.000014730 13 1 0.000000931 0.000033188 0.000050823 14 6 -0.000055509 0.000593255 0.000265524 15 1 0.000000886 0.000033434 0.000057138 16 1 0.000000210 0.000096741 0.000017269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823128 RMS 0.000848425 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 7.55486 # 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 -1.710883 1.145899 0.199741 2 1 0 -1.556194 1.248032 1.258541 3 1 0 -2.113556 2.002711 -0.305986 4 6 0 1.711704 1.145339 0.197963 5 1 0 2.114981 2.001258 -0.308793 6 1 0 1.557127 1.248839 1.256641 7 6 0 -1.407935 0.038617 -0.442021 8 1 0 -1.557926 -0.015785 -1.506259 9 6 0 1.407915 0.037475 -0.442409 10 1 0 1.557785 -0.018485 -1.506584 11 6 0 -0.793822 -1.177651 0.209601 12 1 0 -1.130364 -1.235533 1.237511 13 1 0 -1.143146 -2.072367 -0.291644 14 6 0 0.793024 -1.177339 0.211102 15 1 0 1.143567 -2.073299 -0.287082 16 1 0 1.127698 -1.232297 1.239780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074903 0.000000 3 H 1.073328 1.824264 0.000000 4 C 3.422588 3.437227 3.952426 0.000000 5 H 3.953162 4.062193 4.228539 1.073328 0.000000 6 H 3.436208 3.113322 4.060055 1.074897 1.824259 7 C 1.315183 2.092026 2.091428 3.371433 4.034928 8 H 2.069623 3.039959 2.413235 3.865625 4.358054 9 C 3.371626 3.625551 4.035037 1.315190 2.091468 10 H 3.866720 4.352797 4.359520 2.069700 2.413407 11 C 2.497996 2.750532 3.481700 3.416735 4.339969 12 H 2.661801 2.519894 3.719580 3.850527 4.837369 13 H 3.304696 3.687646 4.189053 4.329378 5.216331 14 C 3.415716 3.535305 4.339160 2.497795 3.481572 15 H 4.329910 4.550703 5.217573 3.304191 4.188811 16 H 3.846432 3.654540 4.833260 2.660751 3.718694 6 7 8 9 10 6 H 0.000000 7 C 3.625145 0.000000 8 H 4.351602 1.076132 0.000000 9 C 2.091993 2.815850 3.151321 0.000000 10 H 3.039987 3.151515 3.115712 1.076132 0.000000 11 C 3.537104 1.510316 2.208611 2.597940 3.133530 12 H 3.659928 2.126342 3.032963 3.299324 4.029566 13 H 4.551820 2.132834 2.424224 3.313922 3.604101 14 C 2.750153 2.597949 3.134566 1.510279 2.208676 15 H 3.686558 3.315774 3.608022 2.132927 2.425082 16 H 2.518080 3.297440 4.029045 2.126171 3.033287 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.083416 1.743206 0.000000 14 C 1.586846 2.180899 2.191480 0.000000 15 H 2.191427 2.863040 2.286718 1.083426 0.000000 16 H 2.180939 2.258065 2.864910 1.083146 1.743228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7822791 2.8900730 2.0650812 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 222.8140451856 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) = -231.678476346 A.U. after 10 cycles Convg = 0.2623D-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= 1.99D+01 2.30D+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= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 1.38D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003475469 -0.001079643 -0.000021592 2 1 -0.000596866 -0.000196236 -0.000140420 3 1 -0.000300640 -0.000084388 -0.000020656 4 6 0.003477129 -0.001075426 -0.000044892 5 1 0.000301461 -0.000085546 -0.000023907 6 1 0.000595813 -0.000193887 -0.000140996 7 6 0.000112121 0.000571186 -0.000217858 8 1 0.000290597 0.000137699 0.000103151 9 6 -0.000109241 0.000562772 -0.000218598 10 1 -0.000289297 0.000134803 0.000101756 11 6 0.000048594 0.000530429 0.000235463 12 1 -0.000005547 0.000083009 0.000013240 13 1 0.000000298 0.000031913 0.000044635 14 6 -0.000052749 0.000542798 0.000263027 15 1 0.000001688 0.000032161 0.000051584 16 1 0.000002109 0.000088354 0.000016065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477129 RMS 0.000780414 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.84552 # 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 -1.735379 1.139852 0.199734 2 1 0 -1.603933 1.235489 1.262318 3 1 0 -2.137802 1.995662 -0.307888 4 6 0 1.736207 1.139321 0.197782 5 1 0 2.139310 1.994130 -0.310985 6 1 0 1.604780 1.236508 1.260221 7 6 0 -1.406307 0.041061 -0.443837 8 1 0 -1.534177 -0.007334 -1.511300 9 6 0 1.406313 0.039857 -0.444233 10 1 0 1.534151 -0.010300 -1.511618 11 6 0 -0.793465 -1.173947 0.211247 12 1 0 -1.130929 -1.228874 1.239008 13 1 0 -1.143222 -2.069602 -0.288232 14 6 0 0.792632 -1.173542 0.212956 15 1 0 1.143832 -2.070566 -0.283065 16 1 0 1.127967 -1.225159 1.241583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074947 0.000000 3 H 1.073329 1.824397 0.000000 4 C 3.471587 3.506996 3.999622 0.000000 5 H 4.000480 4.130700 4.277113 1.073328 0.000000 6 H 3.505800 3.208713 4.128220 1.074939 1.824391 7 C 1.315223 2.092052 2.091418 3.390169 4.050127 8 H 2.069820 3.040137 2.413412 3.864090 4.352139 9 C 3.390415 3.661070 4.050249 1.315231 2.091463 10 H 3.865410 4.369700 4.353859 2.069903 2.413602 11 C 2.498200 2.750817 3.481834 3.427919 4.348632 12 H 2.656372 2.509455 3.715415 3.861731 4.846101 13 H 3.299902 3.679686 4.185205 4.338721 5.223930 14 C 3.426778 3.556419 4.347709 2.497978 3.481694 15 H 4.339324 4.568197 5.225318 3.299317 4.184914 16 H 3.857134 3.676751 4.841467 2.655229 3.714445 6 7 8 9 10 6 H 0.000000 7 C 3.660540 0.000000 8 H 4.368239 1.076182 0.000000 9 C 2.092014 2.812621 3.128473 0.000000 10 H 3.040165 3.128751 3.068329 1.076182 0.000000 11 C 3.558401 1.510284 2.208349 2.596536 3.120918 12 H 3.682752 2.126155 3.036274 3.298572 4.019143 13 H 4.569418 2.132680 2.429339 3.312746 3.592453 14 C 2.750397 2.596531 3.122041 1.510245 2.208424 15 H 3.678443 3.314820 3.596834 2.132782 2.430306 16 H 2.507489 3.296438 4.018516 2.125963 3.036607 11 12 13 14 15 11 C 0.000000 12 H 1.083140 0.000000 13 H 1.083516 1.743398 0.000000 14 C 1.586098 2.180810 2.191265 0.000000 15 H 2.191207 2.863510 2.287060 1.083527 0.000000 16 H 2.180852 2.258901 2.865609 1.083137 1.743421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8097505 2.8512922 2.0520061 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 222.5793029515 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) = -231.678995438 A.U. after 10 cycles Convg = 0.2723D-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= 1.98D+01 2.29D+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= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 1.36D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 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 -0.003177212 -0.001055569 -0.000048034 2 1 -0.000558245 -0.000198388 -0.000169528 3 1 -0.000269942 -0.000076805 -0.000020222 4 6 0.003178250 -0.001050288 -0.000074029 5 1 0.000270860 -0.000078125 -0.000023929 6 1 0.000556759 -0.000195537 -0.000169498 7 6 0.000153789 0.000589195 -0.000172599 8 1 0.000281225 0.000143328 0.000131957 9 6 -0.000149678 0.000578730 -0.000173272 10 1 -0.000279456 0.000139867 0.000129772 11 6 0.000045719 0.000487008 0.000224057 12 1 -0.000007156 0.000074200 0.000011619 13 1 0.000000214 0.000030915 0.000038213 14 6 -0.000050406 0.000500292 0.000254771 15 1 0.000001978 0.000031132 0.000045912 16 1 0.000003300 0.000080045 0.000014810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178250 RMS 0.000721421 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 8.13619 # 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 -1.759664 1.133577 0.199502 2 1 0 -1.652082 1.222072 1.265408 3 1 0 -2.161418 1.988602 -0.309971 4 6 0 1.760493 1.133083 0.197342 5 1 0 2.163024 1.986973 -0.313420 6 1 0 1.652797 1.223362 1.263077 7 6 0 -1.404322 0.043757 -0.445414 8 1 0 -1.509560 0.002002 -1.515662 9 6 0 1.404368 0.042472 -0.445819 10 1 0 1.509702 -0.001301 -1.515976 11 6 0 -0.793106 -1.170261 0.212918 12 1 0 -1.131639 -1.222515 1.240457 13 1 0 -1.143299 -2.066659 -0.285141 14 6 0 0.792233 -1.169748 0.214877 15 1 0 1.144135 -2.067668 -0.279245 16 1 0 1.128318 -1.218230 1.243402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074970 0.000000 3 H 1.073330 1.824502 0.000000 4 C 3.520158 3.576920 4.046068 0.000000 5 H 4.047079 4.199144 4.324444 1.073329 0.000000 6 H 3.575492 3.304881 4.196226 1.074961 1.824494 7 C 1.315254 2.092062 2.091402 3.408199 4.064414 8 H 2.069976 3.040269 2.413543 3.860955 4.344349 9 C 3.408525 3.696166 4.064567 1.315262 2.091452 10 H 3.862585 4.385159 4.346410 2.070068 2.413753 11 C 2.498416 2.751151 3.481969 3.438969 4.357048 12 H 2.651258 2.499498 3.711542 3.873159 4.854909 13 H 3.294889 3.671351 4.181187 4.347775 5.231109 14 C 3.437690 3.577582 4.355995 2.498172 3.481817 15 H 4.348473 4.585540 5.232682 3.294213 4.180839 16 H 3.867966 3.699485 4.849650 2.650011 3.710476 6 7 8 9 10 6 H 0.000000 7 C 3.695455 0.000000 8 H 4.383334 1.076220 0.000000 9 C 2.092019 2.808690 3.104380 0.000000 10 H 3.040298 3.104781 3.019264 1.076219 0.000000 11 C 3.579764 1.510241 2.208053 2.594908 3.107807 12 H 3.706198 2.126021 3.039484 3.297734 4.008237 13 H 4.586869 2.132529 2.434685 3.311323 3.580373 14 C 2.750685 2.594886 3.109021 1.510200 2.208139 15 H 3.669929 3.313663 3.585298 2.132642 2.435778 16 H 2.497366 3.295296 4.007468 2.125803 3.039824 11 12 13 14 15 11 C 0.000000 12 H 1.083131 0.000000 13 H 1.083617 1.743607 0.000000 14 C 1.585340 2.180798 2.191062 0.000000 15 H 2.190997 2.864075 2.287442 1.083630 0.000000 16 H 2.180842 2.259963 2.866447 1.083128 1.743631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8387053 2.8138746 2.0392338 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 222.3607896312 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) = -231.679477012 A.U. after 10 cycles Convg = 0.2818D-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= 1.96D+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= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.33D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 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 -0.002913781 -0.001027281 -0.000072218 2 1 -0.000516654 -0.000196732 -0.000191852 3 1 -0.000245888 -0.000071135 -0.000019389 4 6 0.002914052 -0.001020765 -0.000101382 5 1 0.000246891 -0.000072657 -0.000023637 6 1 0.000514700 -0.000193281 -0.000191007 7 6 0.000159999 0.000598108 -0.000125329 8 1 0.000262979 0.000144975 0.000154232 9 6 -0.000154452 0.000585017 -0.000126079 10 1 -0.000260707 0.000140817 0.000151017 11 6 0.000042633 0.000450314 0.000207672 12 1 -0.000008141 0.000065559 0.000009951 13 1 0.000000553 0.000030106 0.000031806 14 6 -0.000047882 0.000464681 0.000242192 15 1 0.000001896 0.000030253 0.000040416 16 1 0.000003801 0.000072023 0.000013607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914052 RMS 0.000668534 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.42687 # 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 -1.783830 1.127086 0.199055 2 1 0 -1.700335 1.207927 1.267730 3 1 0 -2.184771 1.981448 -0.312170 4 6 0 1.784652 1.126640 0.196642 5 1 0 2.186494 1.979698 -0.316050 6 1 0 1.700857 1.209563 1.265124 7 6 0 -1.402200 0.046676 -0.446721 8 1 0 -1.484716 0.012067 -1.519237 9 6 0 1.402304 0.045282 -0.447138 10 1 0 1.485093 0.008329 -1.519553 11 6 0 -0.792751 -1.166564 0.214571 12 1 0 -1.132463 -1.216498 1.241827 13 1 0 -1.143339 -2.063525 -0.282419 14 6 0 0.791827 -1.165924 0.216835 15 1 0 1.144445 -2.064597 -0.275635 16 1 0 1.128705 -1.211526 1.245223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074976 0.000000 3 H 1.073331 1.824582 0.000000 4 C 3.568483 3.646776 4.092176 0.000000 5 H 4.093379 4.267485 4.371267 1.073331 0.000000 6 H 3.645045 3.401194 4.264009 1.074965 1.824572 7 C 1.315277 2.092064 2.091379 3.425823 4.078281 8 H 2.070088 3.040355 2.413618 3.856849 4.335552 9 C 3.426269 3.730802 4.078488 1.315286 2.091436 10 H 3.858898 4.399425 4.338073 2.070189 2.413852 11 C 2.498662 2.751556 3.482120 3.449943 4.365366 12 H 2.646514 2.490177 3.707980 3.884876 4.863962 13 H 3.289688 3.662732 4.176994 4.356579 5.237993 14 C 3.448510 3.598669 4.364165 2.498391 3.481953 15 H 4.357404 4.602626 5.239800 3.288906 4.176580 16 H 3.878973 3.722596 4.857950 2.645147 3.706804 6 7 8 9 10 6 H 0.000000 7 C 3.729837 0.000000 8 H 4.397106 1.076243 0.000000 9 C 2.092014 2.804505 3.079835 0.000000 10 H 3.040385 3.080406 2.969812 1.076241 0.000000 11 C 3.601072 1.510194 2.207731 2.593202 3.094533 12 H 3.730150 2.125925 3.042520 3.296928 3.997127 13 H 4.604068 2.132358 2.440152 3.309758 3.568156 14 C 2.751033 2.593157 3.095846 1.510153 2.207834 15 H 3.661100 3.312423 3.573733 2.132485 2.441392 16 H 2.487855 3.294120 3.996172 2.125678 3.042868 11 12 13 14 15 11 C 0.000000 12 H 1.083122 0.000000 13 H 1.083720 1.743817 0.000000 14 C 1.584580 2.180839 2.190847 0.000000 15 H 2.190774 2.864659 2.287794 1.083734 0.000000 16 H 2.180884 2.261176 2.867363 1.083119 1.743843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8693238 2.7773756 2.0265366 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 222.1529392006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.679923077 A.U. after 10 cycles Convg = 0.2872D-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= 1.94D+01 2.27D+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= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 1.31D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 -0.002674869 -0.000994857 -0.000093276 2 1 -0.000472603 -0.000191798 -0.000206730 3 1 -0.000226621 -0.000066789 -0.000018499 4 6 0.002674260 -0.000986849 -0.000126224 5 1 0.000227699 -0.000068573 -0.000023394 6 1 0.000470157 -0.000187620 -0.000204831 7 6 0.000138274 0.000598526 -0.000078181 8 1 0.000238055 0.000143206 0.000169294 9 6 -0.000131080 0.000582109 -0.000079175 10 1 -0.000235254 0.000138186 0.000164775 11 6 0.000039012 0.000419088 0.000187599 12 1 -0.000008586 0.000057250 0.000008278 13 1 0.000001198 0.000029391 0.000025626 14 6 -0.000044888 0.000434807 0.000226834 15 1 0.000001577 0.000029425 0.000035370 16 1 0.000003666 0.000064499 0.000012534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674869 RMS 0.000619621 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.71756 # 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 -1.807963 1.120385 0.198411 2 1 0 -1.748420 1.193178 1.269258 3 1 0 -2.208184 1.974120 -0.314428 4 6 0 1.808766 1.120000 0.195690 5 1 0 2.210046 1.972218 -0.318839 6 1 0 1.748672 1.195260 1.266322 7 6 0 -1.400149 0.049788 -0.447741 8 1 0 -1.460213 0.022714 -1.521974 9 6 0 1.400335 0.048248 -0.448177 10 1 0 1.460914 0.018412 -1.522305 11 6 0 -0.792403 -1.162824 0.216167 12 1 0 -1.133377 -1.210844 1.243087 13 1 0 -1.143302 -2.060188 -0.280101 14 6 0 0.791419 -1.162033 0.218810 15 1 0 1.144738 -2.061348 -0.272214 16 1 0 1.129076 -1.205027 1.247045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074969 0.000000 3 H 1.073333 1.824641 0.000000 4 C 3.616730 3.716380 4.138312 0.000000 5 H 4.139754 4.335714 4.418233 1.073332 0.000000 6 H 3.714256 3.497094 4.331524 1.074955 1.824627 7 C 1.315297 2.092062 2.091351 3.443326 4.092171 8 H 2.070154 3.040399 2.413631 3.852353 4.326534 9 C 3.443942 3.764985 4.092467 1.315307 2.091416 10 H 3.854966 4.412791 4.329669 2.070266 2.413895 11 C 2.498944 2.752038 3.482296 3.460893 4.373719 12 H 2.642167 2.481589 3.704735 3.896932 4.873395 13 H 3.284325 3.653911 4.172624 4.365166 5.244687 14 C 3.459283 3.619564 4.372347 2.498640 3.482111 15 H 4.366161 4.619356 5.246797 3.283419 4.172135 16 H 3.890164 3.745913 4.866465 2.640658 3.703427 6 7 8 9 10 6 H 0.000000 7 C 3.763668 0.000000 8 H 4.409807 1.076252 0.000000 9 C 2.092004 2.800485 3.055557 0.000000 10 H 3.040430 3.056362 2.921130 1.076249 0.000000 11 C 3.622216 1.510151 2.207398 2.591553 3.081402 12 H 3.754475 2.125855 3.045333 3.296268 3.986077 13 H 4.620917 2.132151 2.445642 3.308147 3.556063 14 C 2.751444 2.591481 3.082824 1.510109 2.207522 15 H 3.652030 3.311217 3.562441 2.132296 2.447059 16 H 2.479042 3.292999 3.984876 2.125572 3.045689 11 12 13 14 15 11 C 0.000000 12 H 1.083113 0.000000 13 H 1.083824 1.744014 0.000000 14 C 1.583825 2.180910 2.190603 0.000000 15 H 2.190521 2.865189 2.288054 1.083839 0.000000 16 H 2.180957 2.262464 2.868305 1.083111 1.744041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9017768 2.7414069 2.0137212 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 221.9506314014 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) = -231.680334819 A.U. after 10 cycles Convg = 0.2874D-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= 1.92D+01 2.25D+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= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.89D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 1.30D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 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 -0.002452484 -0.000958429 -0.000110378 2 1 -0.000426991 -0.000184214 -0.000214242 3 1 -0.000210505 -0.000063324 -0.000017681 4 6 0.002450927 -0.000948549 -0.000147948 5 1 0.000211653 -0.000065453 -0.000023356 6 1 0.000424036 -0.000179138 -0.000211004 7 6 0.000096639 0.000591330 -0.000033368 8 1 0.000208851 0.000138698 0.000177283 9 6 -0.000087562 0.000570707 -0.000034790 10 1 -0.000205495 0.000132602 0.000171127 11 6 0.000034746 0.000391987 0.000165027 12 1 -0.000008611 0.000049395 0.000006614 13 1 0.000002046 0.000028686 0.000019814 14 6 -0.000041374 0.000409475 0.000210250 15 1 0.000001148 0.000028560 0.000031006 16 1 0.000002976 0.000057668 0.000011647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452484 RMS 0.000573254 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.00824 # 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 -1.832133 1.113477 0.197599 2 1 0 -1.796104 1.177926 1.270012 3 1 0 -2.231916 1.966548 -0.316686 4 6 0 1.832899 1.113169 0.194494 5 1 0 2.233945 1.964453 -0.321765 6 1 0 1.795982 1.180589 1.266677 7 6 0 -1.398347 0.053066 -0.448476 8 1 0 -1.436526 0.033822 -1.523873 9 6 0 1.398646 0.051329 -0.448938 10 1 0 1.437665 0.028780 -1.524237 11 6 0 -0.792071 -1.159008 0.217670 12 1 0 -1.134363 -1.205563 1.244211 13 1 0 -1.143152 -2.056638 -0.278215 14 6 0 0.791012 -1.158034 0.220791 15 1 0 1.145002 -2.057923 -0.268931 16 1 0 1.129377 -1.198683 1.248881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074951 0.000000 3 H 1.073334 1.824682 0.000000 4 C 3.665033 3.785577 4.184768 0.000000 5 H 4.186513 4.403825 4.465865 1.073334 0.000000 6 H 3.782942 3.592088 4.398719 1.074934 1.824665 7 C 1.315315 2.092061 2.091320 3.460951 4.106459 8 H 2.070176 3.040405 2.413582 3.847976 4.317958 9 C 3.461806 3.798741 4.106889 1.315327 2.091396 10 H 3.851346 4.425565 4.321915 2.070302 2.413883 11 C 2.499264 2.752593 3.482498 3.471858 4.382211 12 H 2.638224 2.473780 3.701798 3.909357 4.883317 13 H 3.278829 3.644963 4.168083 4.373559 5.251272 14 C 3.470041 3.640157 4.380638 2.498917 3.482290 15 H 4.374787 4.635641 5.253782 3.277772 4.167504 16 H 3.901514 3.769238 4.875241 2.636539 3.700328 6 7 8 9 10 6 H 0.000000 7 C 3.796945 0.000000 8 H 4.421691 1.076247 0.000000 9 C 2.091993 2.796994 3.032160 0.000000 10 H 3.040437 3.033285 2.874195 1.076243 0.000000 11 C 3.643096 1.510114 2.207066 2.590082 3.068681 12 H 3.779041 2.125799 3.047896 3.295857 3.975329 13 H 4.637331 2.131892 2.451072 3.306571 3.544313 14 C 2.751908 2.589975 3.070228 1.510071 2.207218 15 H 3.642777 3.310156 3.551699 2.132061 2.452707 16 H 2.470954 3.292003 3.973801 2.125471 3.048260 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.083928 1.744187 0.000000 14 C 1.583086 2.180990 2.190317 0.000000 15 H 2.190223 2.865593 2.288174 1.083945 0.000000 16 H 2.181039 2.263756 2.869233 1.083103 1.744216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9362123 2.7056628 2.0006400 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 221.7495070808 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) = -231.680713045 A.U. after 10 cycles Convg = 0.2829D-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= 1.91D+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= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 1.28D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002240888 -0.000918238 -0.000122854 2 1 -0.000380960 -0.000174669 -0.000215090 3 1 -0.000196155 -0.000060400 -0.000016907 4 6 0.002238361 -0.000905932 -0.000166235 5 1 0.000197373 -0.000063001 -0.000023546 6 1 0.000377478 -0.000168458 -0.000210142 7 6 0.000043231 0.000577701 0.000007160 8 1 0.000177757 0.000132191 0.000178995 9 6 -0.000031986 0.000551718 0.000005106 10 1 -0.000173806 0.000124728 0.000170767 11 6 0.000029867 0.000367608 0.000140937 12 1 -0.000008372 0.000042052 0.000004938 13 1 0.000003017 0.000027927 0.000014423 14 6 -0.000037466 0.000387499 0.000193945 15 1 0.000000726 0.000027587 0.000027508 16 1 0.000001823 0.000051685 0.000010993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240888 RMS 0.000528572 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.29892 # 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 -1.856383 1.106359 0.196658 2 1 0 -1.843193 1.162241 1.270050 3 1 0 -2.256149 1.958680 -0.318886 4 6 0 1.857093 1.106154 0.193065 5 1 0 2.258385 1.956333 -0.324825 6 1 0 1.842559 1.165673 1.266223 7 6 0 -1.396934 0.056491 -0.448935 8 1 0 -1.414016 0.045300 -1.524972 9 6 0 1.397390 0.054486 -0.449436 10 1 0 1.415748 0.039269 -1.525398 11 6 0 -0.791760 -1.155092 0.219042 12 1 0 -1.135420 -1.200664 1.245165 13 1 0 -1.142854 -2.052869 -0.276795 14 6 0 0.790607 -1.153887 0.222784 15 1 0 1.145235 -2.054329 -0.265694 16 1 0 1.129546 -1.192409 1.250761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074927 0.000000 3 H 1.073336 1.824710 0.000000 4 C 3.713478 3.854239 4.231744 0.000000 5 H 4.233877 4.471817 4.514539 1.073335 0.000000 6 H 3.850930 3.685756 4.465517 1.074906 1.824688 7 C 1.315335 2.092066 2.091288 3.478886 4.121427 8 H 2.070156 3.040379 2.413474 3.844115 4.310329 9 C 3.480074 3.832118 4.122056 1.315348 2.091378 10 H 3.848506 4.438050 4.315395 2.070301 2.413824 11 C 2.499617 2.753209 3.482726 3.482863 4.390916 12 H 2.634674 2.466755 3.699154 3.922175 4.893813 13 H 3.273225 3.635951 4.163379 4.381767 5.257798 14 C 3.480797 3.660344 4.389101 2.499213 3.482487 15 H 4.383312 4.651401 5.260844 3.271980 4.162693 16 H 3.912958 3.792351 4.884270 2.632763 3.697476 6 7 8 9 10 6 H 0.000000 7 C 3.829669 0.000000 8 H 4.432978 1.076231 0.000000 9 C 2.091984 2.794324 3.010127 0.000000 10 H 3.040412 3.011685 2.829770 1.076226 0.000000 11 C 3.663629 1.510087 2.206747 2.588884 3.056577 12 H 3.803729 2.125747 3.050197 3.295785 3.965086 13 H 4.653237 2.131570 2.456377 3.305086 3.533058 14 C 2.752404 2.588736 3.058278 1.510044 2.206936 15 H 3.633379 3.309344 3.541749 2.131770 2.458289 16 H 2.463571 3.291173 3.963121 2.125361 3.050574 11 12 13 14 15 11 C 0.000000 12 H 1.083101 0.000000 13 H 1.084032 1.744326 0.000000 14 C 1.582372 2.181062 2.189982 0.000000 15 H 2.189873 2.865802 2.288116 1.084051 0.000000 16 H 2.181113 2.264988 2.870126 1.083097 1.744359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9727446 2.6699345 1.9871972 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 221.5461938284 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) = -231.681058489 A.U. after 10 cycles Convg = 0.2750D-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= 1.89D+01 2.22D+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= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.16D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002036376 -0.000874732 -0.000130244 2 1 -0.000335735 -0.000163883 -0.000210519 3 1 -0.000182473 -0.000057742 -0.000016048 4 6 0.002032902 -0.000859189 -0.000181163 5 1 0.000183773 -0.000061003 -0.000023912 6 1 0.000331692 -0.000156190 -0.000203338 7 6 -0.000014189 0.000559166 0.000041980 8 1 0.000146951 0.000124454 0.000175758 9 6 0.000027993 0.000526230 0.000039064 10 1 -0.000142338 0.000115212 0.000164845 11 6 0.000024490 0.000344519 0.000115987 12 1 -0.000008047 0.000035192 0.000003189 13 1 0.000004059 0.000027081 0.000009405 14 6 -0.000033409 0.000367753 0.000179363 15 1 0.000000413 0.000026463 0.000025019 16 1 0.000000294 0.000046669 0.000010614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036376 RMS 0.000485130 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.58960 # 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 -1.880733 1.099028 0.195635 2 1 0 -1.889548 1.146154 1.269464 3 1 0 -2.280979 1.950487 -0.320964 4 6 0 1.881359 1.098962 0.191406 5 1 0 2.283481 1.947804 -0.328034 6 1 0 1.888209 1.150627 1.265013 7 6 0 -1.396002 0.060052 -0.449139 8 1 0 -1.392909 0.057103 -1.525336 9 6 0 1.396676 0.057676 -0.449697 10 1 0 1.395451 0.049727 -1.525866 11 6 0 -0.791481 -1.151060 0.220243 12 1 0 -1.136568 -1.196172 1.245903 13 1 0 -1.142369 -2.048875 -0.275901 14 6 0 0.790204 -1.149555 0.224814 15 1 0 1.145451 -2.050582 -0.262370 16 1 0 1.129514 -1.186089 1.252736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074899 0.000000 3 H 1.073338 1.824728 0.000000 4 C 3.762095 3.922266 4.279332 0.000000 5 H 4.281978 4.539693 4.564467 1.073338 0.000000 6 H 3.918056 3.777762 4.531803 1.074872 1.824700 7 C 1.315358 2.092080 2.091257 3.497246 4.137254 8 H 2.070102 3.040327 2.413313 3.841029 4.303967 9 C 3.498897 3.865174 4.138171 1.315373 2.091366 10 H 3.846814 4.450532 4.310547 2.070271 2.413730 11 C 2.499995 2.753871 3.482974 3.493924 4.399882 12 H 2.631499 2.460492 3.696784 3.935414 4.904956 13 H 3.267540 3.626932 4.158529 4.389782 5.264277 14 C 3.491544 3.680033 4.397761 2.499513 3.482693 15 H 4.391765 4.666568 5.268056 3.266053 4.157706 16 H 3.924386 3.815018 4.893476 2.629287 3.694829 6 7 8 9 10 6 H 0.000000 7 C 3.861828 0.000000 8 H 4.443826 1.076206 0.000000 9 C 2.091980 2.792680 2.989781 0.000000 10 H 3.040362 2.991932 2.788370 1.076199 0.000000 11 C 3.683755 1.510070 2.206450 2.588029 3.045235 12 H 3.828460 2.125693 3.052242 3.296137 3.955513 13 H 4.668580 2.131177 2.461505 3.303712 3.522368 14 C 2.752902 2.587829 3.047135 1.510027 2.206690 15 H 3.623856 3.308874 3.532803 2.131421 2.463782 16 H 2.456829 3.290513 3.952952 2.125230 3.052637 11 12 13 14 15 11 C 0.000000 12 H 1.083097 0.000000 13 H 1.084137 1.744426 0.000000 14 C 1.581692 2.181111 2.189595 0.000000 15 H 2.189466 2.865749 2.287861 1.084158 0.000000 16 H 2.181167 2.266114 2.870990 1.083093 1.744463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0114482 2.6341155 1.9733501 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 221.3384478582 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) = -231.681371987 A.U. after 10 cycles Convg = 0.2661D-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 2.21D+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= 4.73D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.24D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-15 1.18D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001836955 -0.000828650 -0.000132249 2 1 -0.000292436 -0.000152576 -0.000202212 3 1 -0.000168683 -0.000055101 -0.000014923 4 6 0.001832591 -0.000808649 -0.000193281 5 1 0.000170086 -0.000059313 -0.000024398 6 1 0.000287777 -0.000142887 -0.000192003 7 6 -0.000068870 0.000537597 0.000070364 8 1 0.000118195 0.000116251 0.000169295 9 6 0.000085806 0.000495391 0.000066302 10 1 -0.000112807 0.000104624 0.000154762 11 6 0.000018744 0.000321296 0.000090366 12 1 -0.000007827 0.000028686 0.000001247 13 1 0.000005166 0.000026158 0.000004597 14 6 -0.000029529 0.000349280 0.000167906 15 1 0.000000298 0.000025177 0.000023678 16 1 -0.000001557 0.000042718 0.000010548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836955 RMS 0.000442765 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.88028 # 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 -1.905179 1.091477 0.194590 2 1 0 -1.935095 1.129645 1.268366 3 1 0 -2.306418 1.941968 -0.322838 4 6 0 1.905682 1.091602 0.189505 5 1 0 2.309276 1.938822 -0.331445 6 1 0 1.932772 1.135567 1.263100 7 6 0 -1.395593 0.063755 -0.449110 8 1 0 -1.373284 0.069254 -1.525039 9 6 0 1.396573 0.060853 -0.449751 10 1 0 1.376953 0.059997 -1.525737 11 6 0 -0.791243 -1.146912 0.221216 12 1 0 -1.137865 -1.192156 1.246352 13 1 0 -1.141647 -2.044644 -0.275647 14 6 0 0.789797 -1.145001 0.226929 15 1 0 1.145689 -2.046708 -0.258763 16 1 0 1.129187 -1.179555 1.254891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074870 0.000000 3 H 1.073340 1.824740 0.000000 4 C 3.810865 3.989606 4.327517 0.000000 5 H 4.330859 4.607478 4.615703 1.073340 0.000000 6 H 3.984160 3.867876 4.597414 1.074836 1.824704 7 C 1.315386 2.092106 2.091227 3.516066 4.154008 8 H 2.070019 3.040259 2.413107 3.838812 4.298976 9 C 3.518371 3.897982 4.155340 1.315403 2.091362 10 H 3.846540 4.463275 4.307668 2.070222 2.413616 11 C 2.500390 2.754566 3.483236 3.505048 4.409128 12 H 2.628679 2.454959 3.694673 3.949133 4.916833 13 H 3.261803 3.617962 4.153552 4.397570 5.270672 14 C 3.502253 3.699141 4.406605 2.499799 3.482896 15 H 4.400174 4.681087 5.275480 3.259989 4.152550 16 H 3.935633 3.836980 4.902706 2.626052 3.692337 6 7 8 9 10 6 H 0.000000 7 C 3.893387 0.000000 8 H 4.454296 1.076174 0.000000 9 C 2.091980 2.792168 2.971266 0.000000 10 H 3.040295 2.974248 2.750252 1.076165 0.000000 11 C 3.703444 1.510063 2.206182 2.587553 3.034723 12 H 3.853231 2.125636 3.054044 3.296994 3.946729 13 H 4.683326 2.130710 2.466415 3.302422 3.512205 14 C 2.753368 2.587286 3.036894 1.510019 2.206493 15 H 3.614200 3.308837 3.525049 2.131016 2.469192 16 H 2.450634 3.289979 3.943336 2.125068 3.054467 11 12 13 14 15 11 C 0.000000 12 H 1.083096 0.000000 13 H 1.084241 1.744486 0.000000 14 C 1.581051 2.181129 2.189158 0.000000 15 H 2.188999 2.865353 2.287399 1.084265 0.000000 16 H 2.181193 2.267103 2.871866 1.083091 1.744528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0523573 2.5981960 1.9591060 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 221.1251920219 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) = -231.681654547 A.U. after 10 cycles Convg = 0.2620D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+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 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.72D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 1.21D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 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 -0.001641940 -0.000781053 -0.000128569 2 1 -0.000251920 -0.000141437 -0.000192138 3 1 -0.000154346 -0.000052218 -0.000013326 4 6 0.001636778 -0.000754700 -0.000203652 5 1 0.000155878 -0.000057844 -0.000025001 6 1 0.000246553 -0.000128960 -0.000177606 7 6 -0.000115680 0.000515170 0.000092319 8 1 0.000092685 0.000108307 0.000161551 9 6 0.000136632 0.000460147 0.000086724 10 1 -0.000086338 0.000093368 0.000141897 11 6 0.000012712 0.000296559 0.000063606 12 1 -0.000007908 0.000022286 -0.000001112 13 1 0.000006401 0.000025231 -0.000000281 14 6 -0.000026201 0.000331431 0.000161067 15 1 0.000000449 0.000023766 0.000023687 16 1 -0.000003756 0.000039947 0.000010835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641940 RMS 0.000401499 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.17095 # 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 -1.929697 1.083695 0.193604 2 1 0 -1.979843 1.112629 1.266888 3 1 0 -2.332392 1.933158 -0.324386 4 6 0 1.930021 1.084094 0.187325 5 1 0 2.335751 1.929350 -0.335159 6 1 0 1.976108 1.120633 1.260513 7 6 0 -1.395691 0.067628 -0.448870 8 1 0 -1.355063 0.081864 -1.524147 9 6 0 1.397112 0.063961 -0.449633 10 1 0 1.360347 0.069893 -1.525114 11 6 0 -0.791061 -1.142670 0.221876 12 1 0 -1.139428 -1.188769 1.246384 13 1 0 -1.140614 -2.040156 -0.276256 14 6 0 0.789373 -1.140187 0.229223 15 1 0 1.146021 -2.042744 -0.254573 16 1 0 1.128432 -1.172570 1.257365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073343 1.824750 0.000000 4 C 3.859724 4.056268 4.376177 0.000000 5 H 4.380500 4.675248 4.668157 1.073343 0.000000 6 H 4.049071 3.955964 4.662110 1.074799 1.824702 7 C 1.315419 2.092149 2.091198 3.535295 4.171643 8 H 2.069913 3.040182 2.412859 3.837367 4.295231 9 C 3.538541 3.930646 4.173582 1.315439 2.091369 10 H 3.847880 4.476544 4.306951 2.070164 2.413501 11 C 2.500799 2.755291 3.483508 3.516243 4.418660 12 H 2.626207 2.450133 3.692819 3.963462 4.929586 13 H 3.256050 3.609107 4.148479 4.405070 5.276889 14 C 3.512871 3.717591 4.415580 2.500052 3.483083 15 H 4.408574 4.694917 5.283183 3.253774 4.147226 16 H 3.946451 3.857926 4.911699 2.622987 3.689941 6 7 8 9 10 6 H 0.000000 7 C 3.924263 0.000000 8 H 4.464312 1.076139 0.000000 9 C 2.091983 2.792806 2.954551 0.000000 10 H 3.040219 2.958725 2.715437 1.076125 0.000000 11 C 3.722705 1.510066 2.205942 2.587467 3.025036 12 H 3.878157 2.125580 3.055626 3.298460 3.938820 13 H 4.697467 2.130167 2.471070 3.301124 3.502393 14 C 2.753762 2.587109 3.027593 1.510021 2.206355 15 H 3.604370 3.309338 3.518692 2.130563 2.474559 16 H 2.444861 3.289457 3.934230 2.124862 3.056090 11 12 13 14 15 11 C 0.000000 12 H 1.083098 0.000000 13 H 1.084344 1.744504 0.000000 14 C 1.580453 2.181112 2.188676 0.000000 15 H 2.188474 2.864510 2.286738 1.084373 0.000000 16 H 2.181189 2.267944 2.872850 1.083091 1.744554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0954669 2.5622497 1.9445140 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 220.9064357998 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) = -231.681907356 A.U. after 10 cycles Convg = 0.2745D-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= 1.83D+01 2.17D+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= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.67D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 1.21D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451557 -0.000733317 -0.000118579 2 1 -0.000214683 -0.000131113 -0.000182371 3 1 -0.000139330 -0.000048808 -0.000011017 4 6 0.001445728 -0.000697550 -0.000213936 5 1 0.000141018 -0.000056610 -0.000025823 6 1 0.000208479 -0.000114585 -0.000161301 7 6 -0.000151453 0.000494327 0.000108476 8 1 0.000071001 0.000101303 0.000154548 9 6 0.000177821 0.000420791 0.000100758 10 1 -0.000063419 0.000081576 0.000127239 11 6 0.000006346 0.000268924 0.000034307 12 1 -0.000008479 0.000015597 -0.000004321 13 1 0.000007942 0.000024498 -0.000005645 14 6 -0.000023850 0.000314041 0.000160737 15 1 0.000000910 0.000022355 0.000025437 16 1 -0.000006475 0.000038572 0.000011489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451557 RMS 0.000361493 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.46162 # 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 -1.954246 1.075663 0.192794 2 1 0 -2.023882 1.094918 1.265188 3 1 0 -2.358744 1.924139 -0.325412 4 6 0 1.954303 1.076471 0.184778 5 1 0 2.362847 1.919342 -0.339370 6 1 0 2.018046 1.106039 1.257239 7 6 0 -1.396223 0.071737 -0.448431 8 1 0 -1.338018 0.095180 -1.522703 9 6 0 1.398304 0.066917 -0.449380 10 1 0 1.345706 0.079139 -1.524106 11 6 0 -0.790956 -1.138391 0.222072 12 1 0 -1.141474 -1.186323 1.245768 13 1 0 -1.139140 -2.035366 -0.278158 14 6 0 0.788908 -1.135058 0.231857 15 1 0 1.146575 -2.038750 -0.249305 16 1 0 1.127021 -1.164753 1.260394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074825 0.000000 3 H 1.073345 1.824760 0.000000 4 C 3.908556 4.122327 4.425065 0.000000 5 H 4.430833 4.743171 4.721614 1.073346 0.000000 6 H 4.112550 4.041951 4.725502 1.074761 1.824695 7 C 1.315457 2.092211 2.091166 3.554781 4.190006 8 H 2.069786 3.040102 2.412566 3.836379 4.292348 9 C 3.559430 3.963318 4.192857 1.315481 2.091393 10 H 3.851037 4.490667 4.308577 2.070108 2.413405 11 C 2.501227 2.756060 3.483790 3.527528 4.428479 12 H 2.624106 2.446035 3.691251 3.978664 4.943490 13 H 3.250338 3.600468 4.143350 4.412168 5.282744 14 C 3.523309 3.735285 4.424585 2.500244 3.483238 15 H 4.417025 4.708011 5.291271 3.247377 4.141730 16 H 3.956443 3.877413 4.920020 2.620005 3.687568 6 7 8 9 10 6 H 0.000000 7 C 3.954280 0.000000 8 H 4.473599 1.076102 0.000000 9 C 2.091986 2.794531 2.939435 0.000000 10 H 3.040139 2.945387 2.683773 1.076082 0.000000 11 C 3.741595 1.510077 2.205724 2.587755 3.016097 12 H 3.903540 2.125541 3.057010 3.300698 3.931878 13 H 4.711019 2.129547 2.475414 3.299626 3.492561 14 C 2.754035 2.587266 3.019235 1.510030 2.206287 15 H 3.594279 3.310533 3.514030 2.130078 2.479965 16 H 2.439351 3.288731 3.925491 2.124602 3.057537 11 12 13 14 15 11 C 0.000000 12 H 1.083103 0.000000 13 H 1.084447 1.744485 0.000000 14 C 1.579898 2.181059 2.188159 0.000000 15 H 2.187892 2.863048 2.285900 1.084482 0.000000 16 H 2.181157 2.268645 2.874125 1.083094 1.744548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1407253 2.5264214 1.9296582 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 220.6831305054 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) = -231.682131808 A.U. after 10 cycles Convg = 0.3204D-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= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.62D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.20D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 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 -0.001266651 -0.000687151 -0.000100765 2 1 -0.000180868 -0.000122248 -0.000175051 3 1 -0.000123746 -0.000044538 -0.000007633 4 6 0.001260374 -0.000636782 -0.000226624 5 1 0.000125590 -0.000055824 -0.000027098 6 1 0.000173667 -0.000099566 -0.000143488 7 6 -0.000174828 0.000477869 0.000119859 8 1 0.000053205 0.000095923 0.000150418 9 6 0.000208894 0.000376227 0.000109042 10 1 -0.000043978 0.000068956 0.000110991 11 6 -0.000000642 0.000236728 -0.000000352 12 1 -0.000009703 0.000008008 -0.000009300 13 1 0.000010206 0.000024446 -0.000012072 14 6 -0.000022996 0.000297594 0.000169908 15 1 0.000001653 0.000021301 0.000029773 16 1 -0.000010179 0.000039056 0.000012394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266651 RMS 0.000323081 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 10.75227 # 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 -1.978746 1.067356 0.192364 2 1 0 -2.067376 1.076175 1.263482 3 1 0 -2.385198 1.915076 -0.325556 4 6 0 1.978390 1.068801 0.181690 5 1 0 2.390468 1.908723 -0.344431 6 1 0 2.058269 1.092183 1.253183 7 6 0 -1.397056 0.076208 -0.447793 8 1 0 -1.321757 0.109671 -1.520701 9 6 0 1.400167 0.069571 -0.449034 10 1 0 1.333193 0.087234 -1.522837 11 6 0 -0.790966 -1.134190 0.221522 12 1 0 -1.144405 -1.185439 1.244064 13 1 0 -1.136983 -2.030190 -0.282173 14 6 0 0.788351 -1.129533 0.235124 15 1 0 1.147584 -2.034834 -0.242085 16 1 0 1.124541 -1.155452 1.264401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073347 1.824776 0.000000 4 C 3.957150 4.187905 4.473743 0.000000 5 H 4.481749 4.811538 4.775707 1.073350 0.000000 6 H 4.174139 4.125689 4.786853 1.074720 1.824681 7 C 1.315499 2.092301 2.091124 3.574230 4.208816 8 H 2.069635 3.040026 2.412212 3.835236 4.289617 9 C 3.581064 3.996226 4.213089 1.315528 2.091439 10 H 3.856357 4.506156 4.312877 2.070064 2.413357 11 C 2.501694 2.756922 3.484091 3.538939 4.438598 12 H 2.622457 2.442775 3.690050 3.995258 4.959081 13 H 3.244771 3.592239 4.138242 4.418649 5.287894 14 C 3.533408 3.752045 4.433442 2.500343 3.483340 15 H 4.425637 4.720283 5.299934 3.240736 4.136046 16 H 3.964911 3.894675 4.926902 2.616987 3.685116 6 7 8 9 10 6 H 0.000000 7 C 3.983063 0.000000 8 H 4.481555 1.076068 0.000000 9 C 2.091979 2.797231 2.925569 0.000000 10 H 3.040057 2.934297 2.655045 1.076035 0.000000 11 C 3.760213 1.510096 2.205509 2.588388 3.007776 12 H 3.929983 2.125551 3.058217 3.304010 3.926058 13 H 4.723999 2.128845 2.479334 3.297570 3.482025 14 C 2.754116 2.587700 3.011827 1.510047 2.206310 15 H 3.583770 3.312704 3.511610 2.129588 2.485548 16 H 2.433894 3.287407 3.916849 2.124267 3.058840 11 12 13 14 15 11 C 0.000000 12 H 1.083115 0.000000 13 H 1.084551 1.744436 0.000000 14 C 1.579383 2.180970 2.187622 0.000000 15 H 2.187251 2.860651 2.284923 1.084595 0.000000 16 H 2.181104 2.269235 2.876030 1.083100 1.744518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1879806 2.4909429 1.9146639 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 220.4571646958 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) = -231.682329661 A.U. after 10 cycles Convg = 0.4113D-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 2.14D+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= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.56D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-15 1.20D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088772 -0.000644701 -0.000071652 2 1 -0.000150397 -0.000115610 -0.000172679 3 1 -0.000107846 -0.000039000 -0.000002459 4 6 0.001082465 -0.000570541 -0.000245595 5 1 0.000109781 -0.000056113 -0.000029206 6 1 0.000142042 -0.000083121 -0.000123362 7 6 -0.000185460 0.000469314 0.000127558 8 1 0.000039059 0.000092993 0.000151825 9 6 0.000231085 0.000322670 0.000111923 10 1 -0.000027591 0.000054528 0.000092171 11 6 -0.000008987 0.000197222 -0.000045560 12 1 -0.000011599 -0.000001453 -0.000018280 13 1 0.000014205 0.000026420 -0.000020243 14 6 -0.000024384 0.000283315 0.000194148 15 1 0.000002378 0.000021687 0.000038601 16 1 -0.000015978 0.000042390 0.000012811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088772 RMS 0.000286977 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.04287 # 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 -2.002996 1.058755 0.192686 2 1 0 -2.110472 1.055828 1.262114 3 1 0 -2.411225 1.906301 -0.324124 4 6 0 2.001969 1.061243 0.177733 5 1 0 2.418424 1.897372 -0.350992 6 1 0 2.096004 1.079894 1.248121 7 6 0 -1.397964 0.081269 -0.446929 8 1 0 -1.305695 0.126168 -1.518065 9 6 0 1.402768 0.071627 -0.448654 10 1 0 1.323280 0.093176 -1.521482 11 6 0 -0.791160 -1.130301 0.219675 12 1 0 -1.148964 -1.187336 1.240417 13 1 0 -1.133666 -2.024462 -0.289886 14 6 0 0.787605 -1.123466 0.239563 15 1 0 1.149466 -2.031196 -0.231287 16 1 0 1.120194 -1.143480 1.270159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074819 0.000000 3 H 1.073349 1.824804 0.000000 4 C 4.004993 4.253009 4.521312 0.000000 5 H 4.532970 4.880697 4.829732 1.073357 0.000000 6 H 4.232752 4.206568 4.844586 1.074673 1.824661 7 C 1.315541 2.092429 2.091057 3.593062 4.227558 8 H 2.069448 3.039955 2.411755 3.832849 4.285823 9 C 3.603465 4.029669 4.234156 1.315577 2.091516 10 H 3.864559 4.523909 4.320603 2.070049 2.413402 11 C 2.502247 2.757975 3.484434 3.550520 4.449032 12 H 2.621457 2.440646 3.689402 4.014198 4.977375 13 H 3.239573 3.584835 4.133307 4.424076 5.291678 14 C 3.542844 3.767464 4.441818 2.500292 3.483359 15 H 4.434587 4.731507 5.309522 3.233765 4.130160 16 H 3.970529 3.908225 4.930905 2.613757 3.682432 6 7 8 9 10 6 H 0.000000 7 C 4.009770 0.000000 8 H 4.486973 1.076039 0.000000 9 C 2.091943 2.800749 2.912453 0.000000 10 H 3.039970 2.925743 2.629183 1.075984 0.000000 11 C 3.778674 1.510124 2.205266 2.589326 2.999896 12 H 3.958561 2.125676 3.059261 3.308970 3.921707 13 H 4.736376 2.128055 2.482585 3.294282 3.469554 14 C 2.753887 2.588314 3.005453 1.510071 2.206455 15 H 3.572599 3.316385 3.512524 2.129148 2.491539 16 H 2.428184 3.284740 3.907829 2.123828 3.060035 11 12 13 14 15 11 C 0.000000 12 H 1.083140 0.000000 13 H 1.084660 1.744374 0.000000 14 C 1.578905 2.180846 2.187097 0.000000 15 H 2.186551 2.856711 2.283894 1.084719 0.000000 16 H 2.181046 2.269777 2.879194 1.083117 1.744488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2367628 2.4562567 1.8997564 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 220.2320909506 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) = -231.682503673 A.U. after 10 cycles Convg = 0.5216D-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= 1.77D+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= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 1.19D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 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 -0.000921458 -0.000608496 -0.000023687 2 1 -0.000123275 -0.000112268 -0.000178785 3 1 -0.000091917 -0.000031794 0.000006139 4 6 0.000915783 -0.000494004 -0.000277046 5 1 0.000093750 -0.000058971 -0.000032538 6 1 0.000113626 -0.000063473 -0.000098691 7 6 -0.000182395 0.000473175 0.000132195 8 1 0.000028377 0.000093645 0.000162938 9 6 0.000246540 0.000250973 0.000108592 10 1 -0.000013727 0.000036069 0.000068490 11 6 -0.000020330 0.000144490 -0.000110519 12 1 -0.000013440 -0.000014317 -0.000037305 13 1 0.000022604 0.000034451 -0.000030378 14 6 -0.000029197 0.000272835 0.000244667 15 1 0.000001701 0.000027055 0.000056446 16 1 -0.000026641 0.000050629 0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921458 RMS 0.000255011 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.33328 # 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 -2.026365 1.049937 0.194422 2 1 0 -2.152878 1.033117 1.261662 3 1 0 -2.435636 1.898522 -0.319865 4 6 0 2.024207 1.054186 0.172361 5 1 0 2.446118 1.885185 -0.360135 6 1 0 2.129334 1.070878 1.241693 7 6 0 -1.398567 0.087264 -0.445783 8 1 0 -1.289088 0.145953 -1.514612 9 6 0 1.406240 0.072498 -0.448338 10 1 0 1.317091 0.095001 -1.520337 11 6 0 -0.791641 -1.127186 0.215537 12 1 0 -1.156414 -1.194225 1.233265 13 1 0 -1.128316 -2.017918 -0.304094 14 6 0 0.786489 -1.116666 0.246087 15 1 0 1.152913 -2.028219 -0.214081 16 1 0 1.112548 -1.126824 1.278959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073355 1.824858 0.000000 4 C 4.050634 4.316835 4.565676 0.000000 5 H 4.583479 4.950456 4.881939 1.073369 0.000000 6 H 4.285679 4.282425 4.895142 1.074617 1.824637 7 C 1.315572 2.092604 2.090938 3.610045 4.245169 8 H 2.069192 3.039883 2.411118 3.827361 4.278962 9 C 3.626472 4.063768 4.255688 1.315622 2.091640 10 H 3.876983 4.545356 4.333219 2.070091 2.413613 11 C 2.502969 2.759394 3.484865 3.562197 4.459693 12 H 2.621502 2.440247 3.689676 4.036981 4.999992 13 H 3.235235 3.579125 4.128903 4.427554 5.292819 14 C 3.550913 3.780587 4.449016 2.499996 3.483243 15 H 4.444066 4.741081 5.320542 3.226408 4.124129 16 H 3.970804 3.915182 4.929358 2.610074 3.679298 6 7 8 9 10 6 H 0.000000 7 C 4.032512 0.000000 8 H 4.487573 1.076022 0.000000 9 C 2.091849 2.804847 2.899505 0.000000 10 H 3.039882 2.920535 2.606684 1.075935 0.000000 11 C 3.796917 1.510163 2.204938 2.590493 2.992281 12 H 3.990852 2.126042 3.060148 3.316560 3.919522 13 H 4.747884 2.127182 2.484661 3.288559 3.453069 14 C 2.753146 2.588938 3.000381 1.510109 2.206791 15 H 3.560488 3.322499 3.518774 2.128865 2.498263 16 H 2.421804 3.279397 3.897673 2.123249 3.061168 11 12 13 14 15 11 C 0.000000 12 H 1.083201 0.000000 13 H 1.084790 1.744343 0.000000 14 C 1.578461 2.180689 2.186648 0.000000 15 H 2.185800 2.850148 2.283027 1.084874 0.000000 16 H 2.181010 2.270422 2.884714 1.083164 1.744509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2855429 2.4234520 1.8854712 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 220.0161065097 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) = -231.682659648 A.U. after 10 cycles Convg = 0.5744D-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= 1.75D+01 2.10D+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= 4.18D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.33D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.40D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 1.17D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 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 -0.000775124 -0.000579346 0.000057772 2 1 -0.000100534 -0.000113351 -0.000197190 3 1 -0.000076046 -0.000023350 0.000021849 4 6 0.000769550 -0.000397851 -0.000329463 5 1 0.000077675 -0.000067357 -0.000036802 6 1 0.000088752 -0.000037436 -0.000068340 7 6 -0.000160807 0.000492523 0.000132635 8 1 0.000021801 0.000098989 0.000189457 9 6 0.000257451 0.000142842 0.000095448 10 1 -0.000001794 0.000009295 0.000039004 11 6 -0.000038026 0.000065324 -0.000209581 12 1 -0.000011622 -0.000032389 -0.000082524 13 1 0.000042376 0.000060253 -0.000039600 14 6 -0.000039216 0.000265979 0.000343004 15 1 -0.000005444 0.000048373 0.000093669 16 1 -0.000048993 0.000067503 -0.000009338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775124 RMS 0.000232545 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 = 0.28977 NET REACTION COORDINATE UP TO THIS POINT = 11.62304 # 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 -2.047253 1.041311 0.198368 2 1 0 -2.192784 1.007865 1.262829 3 1 0 -2.456094 1.892926 -0.311263 4 6 0 2.043269 1.048386 0.165083 5 1 0 2.471868 1.872415 -0.372915 6 1 0 2.154603 1.067773 1.233691 7 6 0 -1.398352 0.094413 -0.444302 8 1 0 -1.271548 0.169964 -1.510142 9 6 0 1.410653 0.071344 -0.448224 10 1 0 1.316353 0.089952 -1.519832 11 6 0 -0.792478 -1.125534 0.207935 12 1 0 -1.168018 -1.208719 1.220685 13 1 0 -1.119836 -2.010338 -0.327899 14 6 0 0.784751 -1.109092 0.255639 15 1 0 1.158552 -2.026419 -0.187311 16 1 0 1.099891 -1.103400 1.292046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074884 0.000000 3 H 1.073371 1.824947 0.000000 4 C 4.090664 4.376166 4.602654 0.000000 5 H 4.630287 5.018175 4.928391 1.073389 0.000000 6 H 4.327608 4.347897 4.932169 1.074566 1.824634 7 C 1.315566 2.092801 2.090735 3.623005 4.259694 8 H 2.068810 3.039758 2.410200 3.816545 4.266707 9 C 3.649114 4.097503 4.276523 1.315659 2.091819 10 H 3.895015 4.571631 4.352323 2.070251 2.414085 11 C 2.503951 2.761349 3.485440 3.573405 4.470016 12 H 2.623132 2.442369 3.691369 4.064625 5.028093 13 H 3.232587 3.576476 4.125693 4.427646 5.289436 14 C 3.556369 3.789677 4.453827 2.499355 3.482934 15 H 4.453864 4.747762 5.333133 3.218902 4.118271 16 H 3.962378 3.911522 4.918700 2.605799 3.675581 6 7 8 9 10 6 H 0.000000 7 C 4.048034 0.000000 8 H 4.480311 1.076012 0.000000 9 C 2.091690 2.809102 2.886451 0.000000 10 H 3.039849 2.920001 2.589156 1.075911 0.000000 11 C 3.814191 1.510221 2.204453 2.591688 2.984921 12 H 4.027703 2.126826 3.060866 3.327666 3.920342 13 H 4.757655 2.126287 2.484840 3.278910 3.430297 14 C 2.751694 2.589262 2.997054 1.510168 2.207398 15 H 3.547589 3.331926 3.532615 2.128906 2.505901 16 H 2.414501 3.269691 3.885543 2.122531 3.062288 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.084970 1.744428 0.000000 14 C 1.578036 2.180492 2.186369 0.000000 15 H 2.185025 2.839721 2.282778 1.085090 0.000000 16 H 2.181020 2.271475 2.893777 1.083275 1.744679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3304410 2.3949444 1.8729976 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 219.8273524466 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) = -231.682811125 A.U. after 10 cycles Convg = 0.3825D-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 2.08D+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= 4.10D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-10 3.29D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.14D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674534 -0.000550018 0.000188869 2 1 -0.000086594 -0.000118369 -0.000221207 3 1 -0.000059603 -0.000017568 0.000049928 4 6 0.000658410 -0.000278353 -0.000407553 5 1 0.000062966 -0.000083674 -0.000039986 6 1 0.000066462 -0.000002949 -0.000046193 7 6 -0.000109480 0.000519658 0.000125639 8 1 0.000022445 0.000108372 0.000228422 9 6 0.000268941 -0.000019137 0.000066854 10 1 0.000010447 -0.000030018 0.000017221 11 6 -0.000065711 -0.000056993 -0.000356037 12 1 0.000001731 -0.000055331 -0.000179570 13 1 0.000084546 0.000123851 -0.000038783 14 6 -0.000057276 0.000258612 0.000514926 15 1 -0.000029304 0.000105499 0.000164447 16 1 -0.000093447 0.000096419 -0.000066978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674534 RMS 0.000232621 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 = 0.28879 NET REACTION COORDINATE UP TO THIS POINT = 11.91183 # 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 -2.063917 1.033526 0.204558 2 1 0 -2.227372 0.981549 1.265686 3 1 0 -2.470611 1.890252 -0.298239 4 6 0 2.057414 1.044459 0.156228 5 1 0 2.493578 1.859852 -0.388846 6 1 0 2.169170 1.071852 1.224612 7 6 0 -1.397092 0.102305 -0.442535 8 1 0 -1.253794 0.196983 -1.504719 9 6 0 1.415721 0.067834 -0.448358 10 1 0 1.321576 0.077126 -1.520144 11 6 0 -0.793496 -1.125608 0.196896 12 1 0 -1.183186 -1.230673 1.202436 13 1 0 -1.107996 -2.001830 -0.360714 14 6 0 0.782265 -1.101140 0.267922 15 1 0 1.165837 -2.025825 -0.151366 16 1 0 1.082132 -1.073805 1.308674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074901 0.000000 3 H 1.073399 1.825039 0.000000 4 C 4.121629 4.426539 4.628706 0.000000 5 H 4.669657 5.079002 4.965109 1.073411 0.000000 6 H 4.354423 4.397661 4.951406 1.074562 1.824673 7 C 1.315506 2.092953 2.090459 3.630397 4.269563 8 H 2.068267 3.039496 2.409024 3.800139 4.248894 9 C 3.669705 4.128553 4.295034 1.315709 2.092044 10 H 3.918018 4.601507 4.377347 2.070607 2.414858 11 C 2.505172 2.763770 3.486157 3.583089 4.478941 12 H 2.626413 2.447091 3.694545 4.095395 5.059853 13 H 3.232136 3.577531 4.124188 4.423452 5.280598 14 C 3.558310 3.793553 4.455353 2.498414 3.482443 15 H 4.462916 4.750389 5.346119 3.211879 4.113123 16 H 3.944304 3.896042 4.897937 2.601220 3.671525 6 7 8 9 10 6 H 0.000000 7 C 4.054334 0.000000 8 H 4.464451 1.075979 0.000000 9 C 2.091547 2.813030 2.873828 0.000000 10 H 3.039996 2.924557 2.578204 1.075952 0.000000 11 C 3.829154 1.510288 2.203773 2.592546 2.977973 12 H 4.066989 2.128031 3.061352 3.341490 3.923851 13 H 4.764515 2.125478 2.482898 3.265017 3.401346 14 C 2.749664 2.588943 2.995483 1.510239 2.208245 15 H 3.534911 3.343997 3.553456 2.129332 2.514002 16 H 2.406774 3.255229 3.871257 2.121740 3.063361 11 12 13 14 15 11 C 0.000000 12 H 1.083516 0.000000 13 H 1.085175 1.744641 0.000000 14 C 1.577551 2.180159 2.186210 0.000000 15 H 2.184184 2.825412 2.283576 1.085344 0.000000 16 H 2.180989 2.273226 2.905985 1.083435 1.745012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3671530 2.3730936 1.8635700 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 219.6864078181 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) = -231.682981220 A.U. after 10 cycles Convg = 0.8647D-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= 1.72D+01 2.07D+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= 4.04D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.14D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.10D-08. Inverted reduced A of dimension 315 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 -0.000636590 -0.000518413 0.000356773 2 1 -0.000086993 -0.000126086 -0.000223985 3 1 -0.000042590 -0.000018982 0.000087731 4 6 0.000579452 -0.000168336 -0.000507591 5 1 0.000054158 -0.000102318 -0.000043127 6 1 0.000041614 0.000033504 -0.000062871 7 6 -0.000029192 0.000546736 0.000117037 8 1 0.000033600 0.000120960 0.000253613 9 6 0.000299499 -0.000207084 0.000030058 10 1 0.000028832 -0.000076462 0.000030150 11 6 -0.000096183 -0.000200923 -0.000549735 12 1 0.000022430 -0.000080267 -0.000310311 13 1 0.000142340 0.000213031 -0.000031412 14 6 -0.000090451 0.000263185 0.000747870 15 1 -0.000065795 0.000187698 0.000258177 16 1 -0.000154132 0.000133760 -0.000152376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747870 RMS 0.000265862 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 = 0.28909 NET REACTION COORDINATE UP TO THIS POINT = 12.20093 # 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 -2.076581 1.026702 0.212162 2 1 0 -2.256261 0.955709 1.269546 3 1 0 -2.479972 1.889830 -0.282339 4 6 0 2.067149 1.042122 0.146641 5 1 0 2.511219 1.847908 -0.406300 6 1 0 2.174887 1.081396 1.215098 7 6 0 -1.395096 0.110284 -0.440606 8 1 0 -1.236722 0.224807 -1.498623 9 6 0 1.421052 0.062559 -0.448602 10 1 0 1.331114 0.058666 -1.520869 11 6 0 -0.794379 -1.126844 0.183728 12 1 0 -1.199807 -1.256937 1.180232 13 1 0 -1.093590 -1.992588 -0.398419 14 6 0 0.779105 -1.093173 0.281600 15 1 0 1.173328 -2.025720 -0.110023 16 1 0 1.060915 -1.040840 1.326561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074889 0.000000 3 H 1.073427 1.825096 0.000000 4 C 4.144277 4.467691 4.645314 0.000000 5 H 4.701573 5.131603 4.992906 1.073421 0.000000 6 H 4.368507 4.433265 4.956167 1.074593 1.824717 7 C 1.315428 2.093076 2.090164 3.633224 4.275489 8 H 2.067652 3.039151 2.407762 3.780273 4.227847 9 C 3.687766 4.156006 4.310980 1.315788 2.092301 10 H 3.943714 4.632534 4.405848 2.071117 2.415844 11 C 2.506513 2.766429 3.486941 3.590840 4.486007 12 H 2.630760 2.453543 3.698659 4.126377 5.092039 13 H 3.233449 3.581392 4.124160 4.415521 5.267269 14 C 3.557195 3.793074 4.453978 2.497350 3.481865 15 H 4.470234 4.749128 5.357968 3.205690 4.108860 16 H 3.919247 3.872094 4.869832 2.596816 3.667568 6 7 8 9 10 6 H 0.000000 7 C 4.053293 0.000000 8 H 4.442646 1.075918 0.000000 9 C 2.091457 2.816564 2.862278 0.000000 10 H 3.040304 2.932892 2.573302 1.076040 0.000000 11 C 3.841430 1.510344 2.202937 2.592808 2.971331 12 H 4.105798 2.129448 3.061568 3.356051 3.928400 13 H 4.768203 2.124796 2.479471 3.248011 3.368491 14 C 2.747431 2.587864 2.994967 1.510300 2.209150 15 H 3.523242 3.356873 3.577908 2.130003 2.521914 16 H 2.399426 3.237275 3.855212 2.120941 3.064275 11 12 13 14 15 11 C 0.000000 12 H 1.083660 0.000000 13 H 1.085327 1.744880 0.000000 14 C 1.576885 2.179554 2.185946 0.000000 15 H 2.183149 2.808479 2.285429 1.085552 0.000000 16 H 2.180729 2.275736 2.919464 1.083558 1.745394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3959979 2.3572724 1.8570471 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 219.5942728933 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) = -231.683191697 A.U. after 10 cycles Convg = 0.9115D-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 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.07D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 1.04D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637105 -0.000510343 0.000526707 2 1 -0.000097259 -0.000138790 -0.000202792 3 1 -0.000028257 -0.000022915 0.000124273 4 6 0.000514462 -0.000100862 -0.000627494 5 1 0.000053349 -0.000116864 -0.000052253 6 1 0.000013142 0.000064860 -0.000108038 7 6 0.000052428 0.000591983 0.000121561 8 1 0.000050410 0.000139223 0.000255901 9 6 0.000361142 -0.000376689 0.000005680 10 1 0.000054289 -0.000120397 0.000065518 11 6 -0.000112565 -0.000312947 -0.000778451 12 1 0.000031559 -0.000107055 -0.000412825 13 1 0.000190733 0.000280244 -0.000040446 14 6 -0.000146106 0.000309680 0.000991314 15 1 -0.000092238 0.000248332 0.000341706 16 1 -0.000207985 0.000172542 -0.000210361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991314 RMS 0.000319633 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 = 0.29002 NET REACTION COORDINATE UP TO THIS POINT = 12.49094 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086560 1.020511 0.220480 2 1 0 -2.280974 0.930662 1.273800 3 1 0 -2.486104 1.890623 -0.264864 4 6 0 2.074008 1.040745 0.136812 5 1 0 2.526105 1.836400 -0.424238 6 1 0 2.175004 1.094196 1.205342 7 6 0 -1.392745 0.118065 -0.438592 8 1 0 -1.220566 0.252386 -1.492047 9 6 0 1.426492 0.056202 -0.448791 10 1 0 1.343241 0.036886 -1.521527 11 6 0 -0.794957 -1.128585 0.169500 12 1 0 -1.216459 -1.284930 1.155611 13 1 0 -1.077378 -1.982656 -0.437909 14 6 0 0.775390 -1.085242 0.295738 15 1 0 1.180103 -2.025444 -0.066182 16 1 0 1.037637 -1.006463 1.344204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073447 1.825128 0.000000 4 C 4.161459 4.502303 4.655992 0.000000 5 H 4.728427 5.178002 5.015035 1.073422 0.000000 6 H 4.374507 4.459504 4.951942 1.074622 1.824739 7 C 1.315358 2.093215 2.089875 3.633291 4.279050 8 H 2.067054 3.038821 2.406530 3.758845 4.205575 9 C 3.703964 4.180586 4.325198 1.315878 2.092572 10 H 3.970597 4.663434 4.436149 2.071676 2.416912 11 C 2.507878 2.769156 3.487731 3.596946 4.491449 12 H 2.635641 2.460895 3.703226 4.156187 5.123028 13 H 3.235883 3.586922 4.125136 4.404827 5.250759 14 C 3.553958 3.789701 4.450549 2.496295 3.481287 15 H 4.475612 4.744804 5.368065 3.200280 4.105334 16 H 3.889985 3.843252 4.837247 2.592860 3.663986 6 7 8 9 10 6 H 0.000000 7 C 4.047738 0.000000 8 H 4.417516 1.075851 0.000000 9 C 2.091377 2.819934 2.851979 0.000000 10 H 3.040649 2.943629 2.573016 1.076134 0.000000 11 C 3.851544 1.510385 2.202036 2.592458 2.964756 12 H 4.143034 2.130952 3.061609 3.370153 3.932725 13 H 4.769202 2.124261 2.475302 3.228998 3.333492 14 C 2.745223 2.586116 2.994873 1.510348 2.209994 15 H 3.512656 3.369401 3.603444 2.130809 2.529396 16 H 2.392834 3.217091 3.837773 2.120212 3.065025 11 12 13 14 15 11 C 0.000000 12 H 1.083754 0.000000 13 H 1.085424 1.745129 0.000000 14 C 1.576009 2.178697 2.185484 0.000000 15 H 2.181917 2.790098 2.288281 1.085706 0.000000 16 H 2.180193 2.279048 2.932946 1.083633 1.745797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4198742 2.3453929 1.8525371 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 219.5378735633 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) = -231.683453222 A.U. after 10 cycles Convg = 0.7510D-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= 1.70D+01 2.05D+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= 3.98D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 3.02D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 9.93D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000652339 -0.000535887 0.000685135 2 1 -0.000109761 -0.000156512 -0.000177992 3 1 -0.000018448 -0.000025238 0.000156207 4 6 0.000461655 -0.000064947 -0.000759012 5 1 0.000057401 -0.000129236 -0.000066764 6 1 -0.000014477 0.000092266 -0.000152607 7 6 0.000118924 0.000658034 0.000138651 8 1 0.000066549 0.000161903 0.000252000 9 6 0.000441241 -0.000528144 -0.000000383 10 1 0.000081791 -0.000160662 0.000097903 11 6 -0.000109926 -0.000382285 -0.001021286 12 1 0.000029019 -0.000133456 -0.000478607 13 1 0.000225407 0.000318688 -0.000065480 14 6 -0.000221472 0.000395286 0.001218718 15 1 -0.000106182 0.000281004 0.000406805 16 1 -0.000249381 0.000209185 -0.000233287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218718 RMS 0.000379533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 12.78139 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094906 1.014632 0.229157 2 1 0 -2.302922 0.906184 1.278108 3 1 0 -2.490423 1.891949 -0.246451 4 6 0 2.079135 1.039886 0.126916 5 1 0 2.539349 1.825045 -0.442260 6 1 0 2.171708 1.108932 1.195334 7 6 0 -1.390265 0.125611 -0.436529 8 1 0 -1.205244 0.279502 -1.485057 9 6 0 1.432028 0.049161 -0.448823 10 1 0 1.357004 0.013078 -1.521825 11 6 0 -0.795177 -1.130426 0.154752 12 1 0 -1.232529 -1.313311 1.129408 13 1 0 -1.059814 -1.972021 -0.477688 14 6 0 0.771203 -1.077292 0.309920 15 1 0 1.185777 -2.024643 -0.021272 16 1 0 1.013047 -0.971574 1.360970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074863 0.000000 3 H 1.073463 1.825149 0.000000 4 C 4.175369 4.532720 4.663291 0.000000 5 H 4.752251 5.220303 5.034027 1.073421 0.000000 6 H 4.375658 4.479985 4.942401 1.074641 1.824745 7 C 1.315300 2.093374 2.089600 3.631819 4.281352 8 H 2.066505 3.038537 2.405372 3.736815 4.183074 9 C 3.719012 4.203169 4.338484 1.315963 2.092837 10 H 3.998091 4.693860 4.467598 2.072234 2.417980 11 C 2.509203 2.771822 3.488491 3.601763 4.495586 12 H 2.640731 2.468604 3.707961 4.184453 5.152328 13 H 3.239002 3.593354 4.126787 4.392053 5.231916 14 C 3.549260 3.784416 4.445689 2.495320 3.480758 15 H 4.479150 4.738054 5.376323 3.195526 4.102376 16 H 3.858158 3.811625 4.801861 2.589480 3.660918 6 7 8 9 10 6 H 0.000000 7 C 4.039498 0.000000 8 H 4.390473 1.075791 0.000000 9 C 2.091289 2.823355 2.842893 0.000000 10 H 3.040985 2.956014 2.576324 1.076227 0.000000 11 C 3.860043 1.510420 2.201141 2.591557 2.958107 12 H 4.178568 2.132494 3.061571 3.383342 3.936245 13 H 4.768019 2.123900 2.470889 3.208627 3.297249 14 C 2.743163 2.583816 2.994858 1.510390 2.210738 15 H 3.503067 3.381127 3.628874 2.131690 2.536392 16 H 2.387140 3.195422 3.819145 2.119622 3.065674 11 12 13 14 15 11 C 0.000000 12 H 1.083825 0.000000 13 H 1.085493 1.745418 0.000000 14 C 1.574943 2.177661 2.184832 0.000000 15 H 2.180548 2.770967 2.292109 1.085833 0.000000 16 H 2.179419 2.283202 2.945897 1.083683 1.746248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4411339 2.3358626 1.8493242 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 219.5054895571 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) = -231.683767502 A.U. after 10 cycles Convg = 0.5237D-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= 1.70D+01 2.04D+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= 3.96D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 2.98D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 9.36D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675062 -0.000585286 0.000829616 2 1 -0.000121446 -0.000176728 -0.000158294 3 1 -0.000012535 -0.000026767 0.000184731 4 6 0.000422317 -0.000045659 -0.000889958 5 1 0.000063501 -0.000141697 -0.000082693 6 1 -0.000039095 0.000117047 -0.000189942 7 6 0.000169377 0.000731468 0.000160891 8 1 0.000079961 0.000185488 0.000250430 9 6 0.000527601 -0.000669640 0.000008356 10 1 0.000108419 -0.000197929 0.000123565 11 6 -0.000090911 -0.000417680 -0.001257949 12 1 0.000022389 -0.000156302 -0.000523204 13 1 0.000251975 0.000341298 -0.000095411 14 6 -0.000309403 0.000501346 0.001420330 15 1 -0.000114988 0.000298958 0.000457969 16 1 -0.000282101 0.000242085 -0.000238437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420330 RMS 0.000439179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 13.07197 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102269 1.008842 0.238027 2 1 0 -2.323031 0.881989 1.282295 3 1 0 -2.493776 1.893420 -0.227371 4 6 0 2.083212 1.039291 0.116996 5 1 0 2.551656 1.813624 -0.460238 6 1 0 2.166231 1.124930 1.185011 7 6 0 -1.387772 0.132953 -0.434436 8 1 0 -1.190627 0.306196 -1.477669 9 6 0 1.437686 0.041634 -0.448634 10 1 0 1.371937 -0.012126 -1.521598 11 6 0 -0.795033 -1.132138 0.139737 12 1 0 -1.247776 -1.341408 1.102048 13 1 0 -1.041162 -1.960667 -0.517062 14 6 0 0.766597 -1.069269 0.323973 15 1 0 1.190197 -2.023146 0.024027 16 1 0 0.987533 -0.936584 1.376607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074860 0.000000 3 H 1.073476 1.825168 0.000000 4 C 4.187341 4.560443 4.668720 0.000000 5 H 4.774334 5.259937 5.051433 1.073421 0.000000 6 H 4.373826 4.496883 4.929611 1.074654 1.824745 7 C 1.315254 2.093544 2.089345 3.629498 4.283038 8 H 2.066014 3.038301 2.404313 3.714621 4.160792 9 C 3.733400 4.224369 4.351374 1.316040 2.093087 10 H 4.026011 4.723774 4.499985 2.072772 2.419005 11 C 2.510443 2.774333 3.489198 3.605540 4.498646 12 H 2.645820 2.476319 3.712678 4.211120 5.179831 13 H 3.242544 3.600217 4.128922 4.377612 5.211223 14 C 3.543491 3.777775 4.439768 2.494462 3.480302 15 H 4.480969 4.729251 5.382783 3.191339 4.099865 16 H 3.824647 3.778351 4.764576 2.586738 3.658432 6 7 8 9 10 6 H 0.000000 7 C 4.029586 0.000000 8 H 4.362188 1.075738 0.000000 9 C 2.091197 2.826969 2.834949 0.000000 10 H 3.041305 2.969674 2.582633 1.076320 0.000000 11 C 3.867304 1.510454 2.200296 2.590165 2.951309 12 H 4.212499 2.134039 3.061503 3.395456 3.938706 13 H 4.765011 2.123726 2.466530 3.187252 3.260207 14 C 2.741327 2.581052 2.994753 1.510427 2.211362 15 H 3.494412 3.391884 3.653662 2.132599 2.542870 16 H 2.382410 3.172674 3.799444 2.119211 3.066265 11 12 13 14 15 11 C 0.000000 12 H 1.083887 0.000000 13 H 1.085553 1.745763 0.000000 14 C 1.573716 2.176501 2.184015 0.000000 15 H 2.179087 2.751474 2.296877 1.085949 0.000000 16 H 2.178447 2.288203 2.958096 1.083724 1.746758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4612629 2.3277203 1.8469644 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 219.4897300324 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) = -231.684131697 A.U. after 10 cycles Convg = 0.6034D-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= 1.70D+01 2.04D+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= 3.94D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 8.64D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703005 -0.000648988 0.000957916 2 1 -0.000131383 -0.000197277 -0.000144499 3 1 -0.000009653 -0.000028841 0.000210583 4 6 0.000395101 -0.000036728 -0.001011934 5 1 0.000070270 -0.000154686 -0.000097493 6 1 -0.000060411 0.000139237 -0.000221963 7 6 0.000205533 0.000802443 0.000183304 8 1 0.000090245 0.000207502 0.000252189 9 6 0.000614340 -0.000802030 0.000029112 10 1 0.000133242 -0.000231967 0.000145585 11 6 -0.000059231 -0.000425380 -0.001474235 12 1 0.000016040 -0.000173730 -0.000555922 13 1 0.000273700 0.000356303 -0.000123235 14 6 -0.000403148 0.000613461 0.001589869 15 1 -0.000123087 0.000310550 0.000498082 16 1 -0.000308554 0.000270128 -0.000237359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589869 RMS 0.000495004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.36261 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109047 1.002998 0.247009 2 1 0 -2.341873 0.857848 1.286265 3 1 0 -2.496673 1.894809 -0.207737 4 6 0 2.086642 1.038815 0.107060 5 1 0 2.563456 1.801987 -0.478132 6 1 0 2.159280 1.141836 1.174303 7 6 0 -1.385330 0.140135 -0.432329 8 1 0 -1.176618 0.332556 -1.469886 9 6 0 1.443492 0.033727 -0.448182 10 1 0 1.387804 -0.038409 -1.520734 11 6 0 -0.794535 -1.133590 0.124589 12 1 0 -1.262109 -1.368847 1.073782 13 1 0 -1.021600 -1.948592 -0.555678 14 6 0 0.761609 -1.061140 0.337812 15 1 0 1.193302 -2.020876 0.069341 16 1 0 0.961337 -0.901709 1.391010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074862 0.000000 3 H 1.073487 1.825183 0.000000 4 C 4.198175 4.586395 4.673179 0.000000 5 H 4.795467 5.297807 5.068199 1.073421 0.000000 6 H 4.370099 4.511493 4.914764 1.074662 1.824747 7 C 1.315219 2.093718 2.089117 3.626728 4.284480 8 H 2.065586 3.038111 2.403373 3.692482 4.138956 9 C 3.747441 4.244582 4.364212 1.316107 2.093314 10 H 4.054308 4.753210 4.533261 2.073282 2.419965 11 C 2.511561 2.776611 3.489830 3.608439 4.500777 12 H 2.650756 2.483789 3.717242 4.236216 5.205533 13 H 3.246341 3.607212 4.131420 4.361764 5.188977 14 C 3.536888 3.770103 4.433020 2.493746 3.479930 15 H 4.481172 4.718625 5.387512 3.187662 4.097723 16 H 3.789975 3.744090 4.725923 2.584661 3.656563 6 7 8 9 10 6 H 0.000000 7 C 4.018574 0.000000 8 H 4.333000 1.075691 0.000000 9 C 2.091104 2.830867 2.828101 0.000000 10 H 3.041607 2.984422 2.591613 1.076416 0.000000 11 C 3.873563 1.510487 2.199528 2.588332 2.944336 12 H 4.244943 2.135551 3.061426 3.406445 3.940002 13 H 4.760417 2.123745 2.462406 3.165094 3.222632 14 C 2.739764 2.577892 2.994476 1.510458 2.211852 15 H 3.486661 3.401616 3.677552 2.133499 2.548793 16 H 2.378677 3.149104 3.778756 2.118995 3.066825 11 12 13 14 15 11 C 0.000000 12 H 1.083946 0.000000 13 H 1.085610 1.746163 0.000000 14 C 1.572354 2.175264 2.183054 0.000000 15 H 2.177574 2.731866 2.302534 1.086062 0.000000 16 H 2.177310 2.294029 2.969444 1.083761 1.747328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4811914 2.3203880 1.8451819 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 219.4860120594 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) = -231.684540536 A.U. after 10 cycles Convg = 0.7698D-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= 1.69D+01 2.03D+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= 3.93D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.26D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734711 -0.000720576 0.001067522 2 1 -0.000139229 -0.000216755 -0.000135594 3 1 -0.000009256 -0.000032152 0.000233763 4 6 0.000378081 -0.000035466 -0.001119869 5 1 0.000077001 -0.000167874 -0.000109887 6 1 -0.000078490 0.000158497 -0.000250646 7 6 0.000228752 0.000866086 0.000203238 8 1 0.000097373 0.000226551 0.000256255 9 6 0.000698243 -0.000923158 0.000059983 10 1 0.000155866 -0.000262165 0.000166340 11 6 -0.000018619 -0.000409118 -0.001661066 12 1 0.000011720 -0.000184816 -0.000580225 13 1 0.000291413 0.000367036 -0.000145632 14 6 -0.000496824 0.000722379 0.001723064 15 1 -0.000132061 0.000319156 0.000527868 16 1 -0.000329258 0.000292376 -0.000235114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723064 RMS 0.000544584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 13.65326 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115496 0.997004 0.256059 2 1 0 -2.359818 0.833588 1.289958 3 1 0 -2.499450 1.895969 -0.187604 4 6 0 2.089676 1.038372 0.097098 5 1 0 2.575026 1.790030 -0.495930 6 1 0 2.151278 1.159452 1.163144 7 6 0 -1.382979 0.147195 -0.430221 8 1 0 -1.163151 0.358668 -1.461710 9 6 0 1.449474 0.025498 -0.447436 10 1 0 1.404485 -0.065594 -1.519146 11 6 0 -0.793701 -1.134692 0.109390 12 1 0 -1.275498 -1.395387 1.044789 13 1 0 -1.001276 -1.935804 -0.593322 14 6 0 0.756275 -1.052886 0.351387 15 1 0 1.195077 -2.017806 0.114420 16 1 0 0.934646 -0.867093 1.404136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074870 0.000000 3 H 1.073498 1.825197 0.000000 4 C 4.208379 4.611165 4.677244 0.000000 5 H 4.816158 5.334498 5.084939 1.073423 0.000000 6 H 4.365152 4.524627 4.898597 1.074668 1.824752 7 C 1.315195 2.093887 2.088919 3.623753 4.285910 8 H 2.065228 3.037967 2.402569 3.670526 4.117705 9 C 3.761349 4.264065 4.377234 1.316164 2.093512 10 H 4.082982 4.782214 4.567433 2.073757 2.420842 11 C 2.512525 2.778594 3.490371 3.610571 4.502081 12 H 2.655415 2.490820 3.721543 4.259776 5.229458 13 H 3.250277 3.614127 4.134201 4.344696 5.165391 14 C 3.529619 3.761613 4.425608 2.493187 3.479652 15 H 4.479848 4.706337 5.390583 3.184467 4.095900 16 H 3.754504 3.709291 4.686274 2.583261 3.655325 6 7 8 9 10 6 H 0.000000 7 C 4.006800 0.000000 8 H 4.303087 1.075647 0.000000 9 C 2.091016 2.835118 2.822333 0.000000 10 H 3.041894 3.000166 2.603085 1.076515 0.000000 11 C 3.878969 1.510517 2.198857 2.586103 2.937197 12 H 4.275980 2.137000 3.061351 3.416302 3.940105 13 H 4.754407 2.123955 2.458638 3.142319 3.184733 14 C 2.738508 2.574395 2.993994 1.510482 2.212197 15 H 3.479815 3.410313 3.700412 2.134359 2.554118 16 H 2.375954 3.124904 3.757168 2.118981 3.067365 11 12 13 14 15 11 C 0.000000 12 H 1.084003 0.000000 13 H 1.085667 1.746613 0.000000 14 C 1.570885 2.173986 2.181973 0.000000 15 H 2.176041 2.712330 2.309024 1.086172 0.000000 16 H 2.176042 2.300643 2.979896 1.083797 1.747951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5015331 2.3134967 1.8437917 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 219.4912220461 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) = -231.684987265 A.U. after 10 cycles Convg = 0.8741D-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= 1.69D+01 2.02D+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= 3.93D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 8.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 2.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.04D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 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 -0.000768955 -0.000795400 0.001156171 2 1 -0.000144831 -0.000234214 -0.000130607 3 1 -0.000011007 -0.000036919 0.000253953 4 6 0.000369400 -0.000040248 -0.001210536 5 1 0.000083242 -0.000180745 -0.000119184 6 1 -0.000093394 0.000174424 -0.000277103 7 6 0.000240047 0.000920285 0.000219324 8 1 0.000101383 0.000241873 0.000261560 9 6 0.000777168 -0.001030309 0.000098988 10 1 0.000176013 -0.000287834 0.000187095 11 6 0.000027216 -0.000371947 -0.001812558 12 1 0.000009922 -0.000189237 -0.000597042 13 1 0.000304910 0.000374567 -0.000161192 14 6 -0.000585093 0.000821753 0.001817395 15 1 -0.000142105 0.000325798 0.000547258 16 1 -0.000343915 0.000308151 -0.000233521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817395 RMS 0.000586248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 13.94393 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121795 0.990790 0.265146 2 1 0 -2.377114 0.809076 1.293330 3 1 0 -2.502348 1.896795 -0.167002 4 6 0 2.092479 1.037904 0.087101 5 1 0 2.586552 1.777680 -0.513624 6 1 0 2.142491 1.177661 1.151473 7 6 0 -1.380744 0.154174 -0.428120 8 1 0 -1.150182 0.384603 -1.453140 9 6 0 1.455658 0.016984 -0.446370 10 1 0 1.421928 -0.093579 -1.516764 11 6 0 -0.792553 -1.135381 0.094200 12 1 0 -1.287941 -1.420857 1.015219 13 1 0 -0.980333 -1.922323 -0.629858 14 6 0 0.750632 -1.044506 0.364662 15 1 0 1.195529 -2.013940 0.159068 16 1 0 0.907626 -0.832851 1.415969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074881 0.000000 3 H 1.073507 1.825208 0.000000 4 C 4.218297 4.635150 4.681314 0.000000 5 H 4.836756 5.370405 5.102081 1.073427 0.000000 6 H 4.359431 4.536828 4.881604 1.074673 1.824763 7 C 1.315181 2.094048 2.088757 3.620734 4.287483 8 H 2.064946 3.037867 2.401922 3.648835 4.097137 9 C 3.775278 4.283002 4.390620 1.316211 2.093679 10 H 4.112060 4.810835 4.602541 2.074194 2.421621 11 C 2.513307 2.780227 3.490805 3.612012 4.502635 12 H 2.659692 2.497248 3.725486 4.281839 5.251636 13 H 3.254258 3.620799 4.137200 4.326564 5.140642 14 C 3.521814 3.752464 4.417668 2.492795 3.479471 15 H 4.477086 4.692521 5.392074 3.181737 4.094366 16 H 3.718528 3.674300 4.645932 2.582536 3.654722 6 7 8 9 10 6 H 0.000000 7 C 3.994475 0.000000 8 H 4.272546 1.075604 0.000000 9 C 2.090937 2.839776 2.817647 0.000000 10 H 3.042163 3.016869 2.616956 1.076617 0.000000 11 C 3.883617 1.510543 2.198298 2.583527 2.929929 12 H 4.305662 2.138355 3.061284 3.425049 3.939034 13 H 4.747112 2.124351 2.455311 3.119076 3.146707 14 C 2.737585 2.570622 2.993301 1.510495 2.212389 15 H 3.473892 3.417995 3.722175 2.135152 2.558799 16 H 2.374239 3.100245 3.734777 2.119167 3.067891 11 12 13 14 15 11 C 0.000000 12 H 1.084058 0.000000 13 H 1.085724 1.747103 0.000000 14 C 1.569340 2.172704 2.180797 0.000000 15 H 2.174522 2.693022 2.316285 1.086281 0.000000 16 H 2.174674 2.308000 2.989439 1.083832 1.748617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5227215 2.3067917 1.8426571 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 219.5029839894 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) = -231.685464200 A.U. after 10 cycles Convg = 0.9311D-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= 1.69D+01 1.99D+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= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 2.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.01D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804732 -0.000869581 0.001222075 2 1 -0.000148138 -0.000248949 -0.000128856 3 1 -0.000014643 -0.000043140 0.000270749 4 6 0.000367330 -0.000049728 -0.001281769 5 1 0.000088634 -0.000192780 -0.000124979 6 1 -0.000105162 0.000186625 -0.000301886 7 6 0.000240341 0.000964347 0.000231113 8 1 0.000102377 0.000253053 0.000267278 9 6 0.000849497 -0.001121021 0.000143832 10 1 0.000193431 -0.000308342 0.000208364 11 6 0.000074801 -0.000316962 -0.001924997 12 1 0.000010579 -0.000187114 -0.000606419 13 1 0.000313702 0.000379087 -0.000169532 14 6 -0.000663152 0.000906875 0.001871877 15 1 -0.000152811 0.000330534 0.000556126 16 1 -0.000352053 0.000317096 -0.000232975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924997 RMS 0.000618892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.23459 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128081 0.984307 0.274244 2 1 0 -2.393947 0.784212 1.296339 3 1 0 -2.505555 1.897205 -0.145953 4 6 0 2.095167 1.037376 0.077061 5 1 0 2.598163 1.764883 -0.531204 6 1 0 2.133096 1.196388 1.139232 7 6 0 -1.378646 0.161109 -0.426031 8 1 0 -1.137683 0.410427 -1.444171 9 6 0 1.462071 0.008209 -0.444968 10 1 0 1.440116 -0.122299 -1.513526 11 6 0 -0.791114 -1.135608 0.079068 12 1 0 -1.299451 -1.445121 0.985210 13 1 0 -0.958911 -1.908171 -0.665184 14 6 0 0.744722 -1.036004 0.377606 15 1 0 1.194682 -2.009309 0.203112 16 1 0 0.880444 -0.799087 1.426516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074896 0.000000 3 H 1.073515 1.825217 0.000000 4 C 4.228181 4.658634 4.685689 0.000000 5 H 4.857512 5.405811 5.119948 1.073433 0.000000 6 H 4.353253 4.548482 4.864147 1.074677 1.824782 7 C 1.315177 2.094195 2.088634 3.617779 4.289308 8 H 2.064746 3.037814 2.401448 3.627469 4.077329 9 C 3.789356 4.301535 4.404517 1.316248 2.093812 10 H 4.141585 4.839126 4.638639 2.074586 2.422290 11 C 2.513884 2.781462 3.491117 3.612822 4.502497 12 H 2.663498 2.502928 3.728989 4.302436 5.272100 13 H 3.258206 3.627096 4.140361 4.307501 5.114885 14 C 3.513593 3.742793 4.409323 2.492575 3.479389 15 H 4.472980 4.677303 5.392073 3.179473 4.093105 16 H 3.682315 3.639425 4.605175 2.582475 3.654746 6 7 8 9 10 6 H 0.000000 7 C 3.981731 0.000000 8 H 4.241427 1.075561 0.000000 9 C 2.090869 2.844892 2.814055 0.000000 10 H 3.042414 3.034532 2.633184 1.076722 0.000000 11 C 3.887564 1.510562 2.197862 2.580654 2.922591 12 H 4.334013 2.139591 3.061229 3.432722 3.936847 13 H 4.738640 2.124922 2.452484 3.095506 3.108754 14 C 2.737011 2.566633 2.992405 1.510496 2.212421 15 H 3.468924 3.424698 3.742806 2.135857 2.562789 16 H 2.373518 3.075288 3.711686 2.119545 3.068407 11 12 13 14 15 11 C 0.000000 12 H 1.084111 0.000000 13 H 1.085781 1.747621 0.000000 14 C 1.567749 2.171452 2.179553 0.000000 15 H 2.173045 2.674076 2.324248 1.086386 0.000000 16 H 2.173239 2.316043 2.998083 1.083864 1.749314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5450843 2.3000834 1.8416667 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 219.5192859623 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) = -231.685963112 A.U. after 10 cycles Convg = 0.9599D-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= 1.69D+01 1.95D+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= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.87D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841211 -0.000939642 0.001263974 2 1 -0.000149197 -0.000260391 -0.000129851 3 1 -0.000019917 -0.000050662 0.000283738 4 6 0.000370198 -0.000062692 -0.001332189 5 1 0.000092874 -0.000203478 -0.000127047 6 1 -0.000113834 0.000194745 -0.000325198 7 6 0.000230630 0.000998324 0.000238884 8 1 0.000100522 0.000259896 0.000272829 9 6 0.000913967 -0.001193360 0.000191861 10 1 0.000207894 -0.000323156 0.000230230 11 6 0.000121009 -0.000247552 -0.001996416 12 1 0.000013361 -0.000178928 -0.000608204 13 1 0.000317335 0.000380493 -0.000170887 14 6 -0.000726805 0.000974183 0.001886911 15 1 -0.000163520 0.000333042 0.000554573 16 1 -0.000353306 0.000319176 -0.000233208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996416 RMS 0.000641862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.52526 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134467 0.977516 0.283328 2 1 0 -2.410466 0.758915 1.298947 3 1 0 -2.509236 1.897129 -0.124483 4 6 0 2.097821 1.036760 0.066969 5 1 0 2.609958 1.751602 -0.548653 6 1 0 2.123209 1.215577 1.126365 7 6 0 -1.376703 0.168040 -0.423955 8 1 0 -1.125635 0.436197 -1.434794 9 6 0 1.468741 -0.000811 -0.443215 10 1 0 1.459059 -0.151709 -1.509375 11 6 0 -0.789409 -1.135330 0.064042 12 1 0 -1.310050 -1.468073 0.954896 13 1 0 -0.937153 -1.893375 -0.699226 14 6 0 0.738592 -1.027395 0.390189 15 1 0 1.192570 -2.003961 0.246393 16 1 0 0.853271 -0.765897 1.435796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074915 0.000000 3 H 1.073522 1.825223 0.000000 4 C 4.238229 4.681840 4.690614 0.000000 5 H 4.878624 5.440930 5.138798 1.073441 0.000000 6 H 4.346860 4.559884 4.846512 1.074681 1.824810 7 C 1.315184 2.094323 2.088555 3.614969 4.291467 8 H 2.064633 3.037807 2.401163 3.606471 4.058349 9 C 3.803696 4.319787 4.419057 1.316276 2.093907 10 H 4.171614 4.867148 4.675791 2.074930 2.422839 11 C 2.514236 2.782261 3.491296 3.613043 4.501719 12 H 2.666753 2.507740 3.731982 4.321596 5.290882 13 H 3.262053 3.632903 4.143633 4.287635 5.088274 14 C 3.505076 3.732735 4.400695 2.492531 3.479406 15 H 4.467633 4.660818 5.390678 3.177681 4.092108 16 H 3.646128 3.604963 4.564277 2.583053 3.655378 6 7 8 9 10 6 H 0.000000 7 C 3.968654 0.000000 8 H 4.209745 1.075517 0.000000 9 C 2.090816 2.850515 2.811582 0.000000 10 H 3.042645 3.053182 2.651762 1.076829 0.000000 11 C 3.890841 1.510572 2.197556 2.577535 2.915264 12 H 4.361038 2.140686 3.061188 3.439368 3.933626 13 H 4.729078 2.125655 2.450202 3.071753 3.071087 14 C 2.736795 2.562493 2.991322 1.510482 2.212294 15 H 3.464949 3.430469 3.762291 2.136455 2.566043 16 H 2.373759 3.050196 3.688005 2.120104 3.068915 11 12 13 14 15 11 C 0.000000 12 H 1.084161 0.000000 13 H 1.085835 1.748157 0.000000 14 C 1.566145 2.170259 2.178272 0.000000 15 H 2.171638 2.655609 2.332840 1.086487 0.000000 16 H 2.171771 2.324709 3.005851 1.083894 1.750031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5688858 2.2932201 1.8407217 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 219.5382755817 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) = -231.686475563 A.U. after 10 cycles Convg = 0.9705D-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= 1.69D+01 1.86D+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= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 8.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 2.89D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.60D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877693 -0.001002391 0.001281197 2 1 -0.000148149 -0.000268079 -0.000133216 3 1 -0.000026567 -0.000059226 0.000292540 4 6 0.000376351 -0.000078018 -0.001361096 5 1 0.000095712 -0.000212372 -0.000125311 6 1 -0.000119470 0.000198492 -0.000347037 7 6 0.000212057 0.001022655 0.000243520 8 1 0.000096056 0.000262375 0.000277832 9 6 0.000969589 -0.001246025 0.000240174 10 1 0.000219211 -0.000331873 0.000252507 11 6 0.000163205 -0.000167393 -0.002026407 12 1 0.000017825 -0.000165444 -0.000602315 13 1 0.000315531 0.000378632 -0.000165909 14 6 -0.000772631 0.001021116 0.001864146 15 1 -0.000173488 0.000332888 0.000543018 16 1 -0.000347539 0.000314662 -0.000233644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026407 RMS 0.000654897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.81592 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141059 0.970388 0.292372 2 1 0 -2.426807 0.733123 1.301106 3 1 0 -2.513538 1.896507 -0.102629 4 6 0 2.100506 1.036033 0.056818 5 1 0 2.622012 1.737811 -0.565946 6 1 0 2.112912 1.235185 1.112817 7 6 0 -1.374929 0.175005 -0.421883 8 1 0 -1.114021 0.461966 -1.424988 9 6 0 1.475702 -0.010068 -0.441103 10 1 0 1.478787 -0.181771 -1.504259 11 6 0 -0.787466 -1.134508 0.049166 12 1 0 -1.319761 -1.489623 0.924415 13 1 0 -0.915207 -1.877962 -0.731929 14 6 0 0.732293 -1.018702 0.402382 15 1 0 1.189236 -1.997964 0.288755 16 1 0 0.826285 -0.733376 1.443838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074938 0.000000 3 H 1.073528 1.825227 0.000000 4 C 4.248608 4.704951 4.696300 0.000000 5 H 4.900254 5.475933 5.158848 1.073450 0.000000 6 H 4.340452 4.571276 4.828944 1.074686 1.824846 7 C 1.315200 2.094430 2.088522 3.612364 4.294024 8 H 2.064613 3.037848 2.401081 3.585873 4.040256 9 C 3.818407 4.337879 4.434368 1.316295 2.093965 10 H 4.202218 4.894974 4.714071 2.075221 2.423259 11 C 2.514349 2.782596 3.491334 3.612712 4.500346 12 H 2.669394 2.511583 3.734407 4.339342 5.308020 13 H 3.265731 3.638122 4.146962 4.267085 5.060956 14 C 3.496389 3.722433 4.391912 2.492661 3.479519 15 H 4.461165 4.643216 5.388006 3.176373 4.091378 16 H 3.610238 3.571218 4.523523 2.584235 3.656587 6 7 8 9 10 6 H 0.000000 7 C 3.955291 0.000000 8 H 4.177490 1.075471 0.000000 9 C 2.090780 2.856696 2.810250 0.000000 10 H 3.042855 3.072868 2.672702 1.076936 0.000000 11 C 3.893455 1.510571 2.197384 2.574229 2.908047 12 H 4.386721 2.141623 3.061164 3.445045 3.929479 13 H 4.718504 2.126533 2.448494 3.047959 3.033936 14 C 2.736939 2.558268 2.990072 1.510452 2.212009 15 H 3.462010 3.435366 3.780630 2.136934 2.568520 16 H 2.374914 3.025131 3.663850 2.120830 3.069414 11 12 13 14 15 11 C 0.000000 12 H 1.084207 0.000000 13 H 1.085887 1.748698 0.000000 14 C 1.564558 2.169150 2.176981 0.000000 15 H 2.170325 2.637715 2.341981 1.086582 0.000000 16 H 2.170302 2.333929 3.012778 1.083918 1.750752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5943521 2.2860719 1.8397285 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 219.5581434005 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) = -231.686993184 A.U. after 10 cycles Convg = 0.9676D-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= 1.69D+01 1.68D+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= 3.91D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 8.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 2.89D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.63D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913540 -0.001054955 0.001273697 2 1 -0.000145219 -0.000271659 -0.000138644 3 1 -0.000034294 -0.000068490 0.000296851 4 6 0.000384159 -0.000094678 -0.001368426 5 1 0.000096943 -0.000219034 -0.000119835 6 1 -0.000122163 0.000197648 -0.000367277 7 6 0.000185958 0.001037955 0.000246366 8 1 0.000089296 0.000260597 0.000282069 9 6 0.001015589 -0.001278383 0.000285788 10 1 0.000227221 -0.000334233 0.000274835 11 6 0.000199345 -0.000080348 -0.002016000 12 1 0.000023477 -0.000147636 -0.000588860 13 1 0.000308251 0.000373399 -0.000155535 14 6 -0.000798140 0.001046073 0.001806336 15 1 -0.000181979 0.000329653 0.000522208 16 1 -0.000334903 0.000304091 -0.000233574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016000 RMS 0.000658090 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= -0.0000429251 Current lowest Hessian eigenvalue = 0.0000314480 Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 15.10659 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147957 0.962904 0.301343 2 1 0 -2.443101 0.706794 1.302764 3 1 0 -2.518605 1.895283 -0.080441 4 6 0 2.103271 1.035180 0.046605 5 1 0 2.634380 1.723494 -0.583051 6 1 0 2.102261 1.255166 1.098539 7 6 0 -1.373337 0.182047 -0.419799 8 1 0 -1.102824 0.487785 -1.414726 9 6 0 1.482987 -0.019553 -0.438629 10 1 0 1.499341 -0.212452 -1.498131 11 6 0 -0.785309 -1.133107 0.034488 12 1 0 -1.328605 -1.509697 0.893908 13 1 0 -0.893227 -1.861956 -0.763250 14 6 0 0.725886 -1.009952 0.414150 15 1 0 1.184734 -1.991398 0.330043 16 1 0 0.799677 -0.701619 1.450683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074963 0.000000 3 H 1.073532 1.825229 0.000000 4 C 4.259466 4.728136 4.702941 0.000000 5 H 4.922539 5.510970 5.180288 1.073462 0.000000 6 H 4.334200 4.582875 4.811668 1.074691 1.824891 7 C 1.315225 2.094511 2.088535 3.610010 4.297035 8 H 2.064688 3.037937 2.401208 3.565694 4.023102 9 C 3.833605 4.355938 4.450577 1.316307 2.093985 10 H 4.233480 4.922690 4.753555 2.075458 2.423545 11 C 2.514215 2.782451 3.491227 3.611856 4.498421 12 H 2.671371 2.514379 3.736221 4.355697 5.323550 13 H 3.269180 3.642664 4.150292 4.245970 5.033084 14 C 3.487672 3.712052 4.383119 2.492958 3.479724 15 H 4.453712 4.624675 5.384190 3.175566 4.090921 16 H 3.574935 3.538519 4.483217 2.585974 3.658330 6 7 8 9 10 6 H 0.000000 7 C 3.941665 0.000000 8 H 4.144628 1.075423 0.000000 9 C 2.090764 2.863492 2.810084 0.000000 10 H 3.043043 3.093657 2.696025 1.077043 0.000000 11 C 3.895396 1.510557 2.197346 2.570799 2.901060 12 H 4.411030 2.142388 3.061161 3.449817 3.924535 13 H 4.706980 2.127537 2.447373 3.024272 2.997548 14 C 2.737436 2.554030 2.988676 1.510405 2.211573 15 H 3.460147 3.439455 3.797827 2.137285 2.570184 16 H 2.376918 3.000260 3.639335 2.121704 3.069905 11 12 13 14 15 11 C 0.000000 12 H 1.084248 0.000000 13 H 1.085934 1.749232 0.000000 14 C 1.563016 2.168144 2.175708 0.000000 15 H 2.169121 2.620468 2.351588 1.086670 0.000000 16 H 2.168864 2.343624 3.018908 1.083935 1.751466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6216865 2.2785221 1.8385936 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 219.5770552816 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) = -231.687507949 A.U. after 10 cycles Convg = 0.9524D-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= 1.69D+01 1.61D+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= 3.91D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 8.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 2.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 7.65D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948094 -0.001094886 0.001242074 2 1 -0.000140697 -0.000270890 -0.000145878 3 1 -0.000042758 -0.000078046 0.000296471 4 6 0.000392049 -0.000111756 -0.001354744 5 1 0.000096422 -0.000223095 -0.000110827 6 1 -0.000122036 0.000192090 -0.000385701 7 6 0.000153875 0.001044906 0.000249053 8 1 0.000080628 0.000254786 0.000285473 9 6 0.001051329 -0.001290456 0.000325816 10 1 0.000231793 -0.000330139 0.000296736 11 6 0.000228027 0.000009667 -0.001967540 12 1 0.000029816 -0.000126619 -0.000568176 13 1 0.000295715 0.000364790 -0.000140893 14 6 -0.000801897 0.001048410 0.001717206 15 1 -0.000188324 0.000323007 0.000493190 16 1 -0.000315850 0.000288230 -0.000232260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967540 RMS 0.000651861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 15.39725 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155265 0.955049 0.310203 2 1 0 -2.459495 0.679899 1.303855 3 1 0 -2.524580 1.893406 -0.057993 4 6 0 2.106155 1.034182 0.036327 5 1 0 2.647107 1.708650 -0.599922 6 1 0 2.091296 1.275467 1.083481 7 6 0 -1.371942 0.189209 -0.417673 8 1 0 -1.092021 0.513706 -1.403964 9 6 0 1.490635 -0.029262 -0.435797 10 1 0 1.520770 -0.243715 -1.490950 11 6 0 -0.782963 -1.131092 0.020060 12 1 0 -1.336603 -1.528235 0.863525 13 1 0 -0.871371 -1.845380 -0.793158 14 6 0 0.719437 -1.001180 0.425458 15 1 0 1.179126 -1.984362 0.370098 16 1 0 0.773648 -0.670726 1.456379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074992 0.000000 3 H 1.073534 1.825229 0.000000 4 C 4.270946 4.751558 4.710719 0.000000 5 H 4.945606 5.546176 5.203284 1.073474 0.000000 6 H 4.328269 4.594884 4.794906 1.074696 1.824944 7 C 1.315260 2.094565 2.088596 3.607943 4.300542 8 H 2.064858 3.038072 2.401549 3.545936 4.006925 9 C 3.849412 4.374108 4.467812 1.316314 2.093968 10 H 4.265492 4.950404 4.794321 2.075637 2.423693 11 C 2.513837 2.781829 3.490976 3.610496 4.495986 12 H 2.672652 2.516075 3.737394 4.370678 5.337513 13 H 3.272336 3.646454 4.153563 4.224404 5.004813 14 C 3.479084 3.701786 4.374472 2.493414 3.480013 15 H 4.445434 4.605404 5.379385 3.175279 4.090751 16 H 3.540536 3.507230 4.443693 2.588211 3.660553 6 7 8 9 10 6 H 0.000000 7 C 3.927777 0.000000 8 H 4.111103 1.075372 0.000000 9 C 2.090770 2.870958 2.811098 0.000000 10 H 3.043207 3.115626 2.721751 1.077146 0.000000 11 C 3.896634 1.510530 2.197435 2.567310 2.894439 12 H 4.433916 2.142972 3.061184 3.453756 3.918944 13 H 4.694556 2.128641 2.446846 3.000843 2.962193 14 C 2.738269 2.549855 2.987147 1.510341 2.210997 15 H 3.459401 3.442809 3.813889 2.137503 2.571006 16 H 2.379688 2.975754 3.614576 2.122705 3.070387 11 12 13 14 15 11 C 0.000000 12 H 1.084285 0.000000 13 H 1.085977 1.749749 0.000000 14 C 1.561548 2.167254 2.174481 0.000000 15 H 2.168038 2.603922 2.361571 1.086749 0.000000 16 H 2.167484 2.353711 3.024288 1.083946 1.752158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6510807 2.2704616 1.8372205 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 219.5931174944 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) = -231.688012401 A.U. after 10 cycles Convg = 0.9229D-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= 1.69D+01 1.75D+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= 3.91D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 7.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 2.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 7.72D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980575 -0.001120311 0.001187593 2 1 -0.000134912 -0.000265672 -0.000154707 3 1 -0.000051575 -0.000087436 0.000291341 4 6 0.000398570 -0.000128460 -0.001321241 5 1 0.000094074 -0.000224250 -0.000098654 6 1 -0.000119234 0.000181810 -0.000402019 7 6 0.000117562 0.001044186 0.000253296 8 1 0.000070493 0.000245264 0.000288120 9 6 0.001076233 -0.001282869 0.000357670 10 1 0.000232816 -0.000319664 0.000317639 11 6 0.000248484 0.000098839 -0.001884557 12 1 0.000036357 -0.000103573 -0.000540837 13 1 0.000278397 0.000352909 -0.000123215 14 6 -0.000783599 0.001028441 0.001601310 15 1 -0.000191960 0.000312758 0.000457271 16 1 -0.000291132 0.000268027 -0.000229010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884557 RMS 0.000636935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 15.68792 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163095 0.946817 0.318901 2 1 0 -2.476151 0.652426 1.304296 3 1 0 -2.531604 1.890833 -0.035379 4 6 0 2.109193 1.033025 0.025983 5 1 0 2.660222 1.693291 -0.616507 6 1 0 2.080049 1.296022 1.067601 7 6 0 -1.370751 0.196537 -0.415464 8 1 0 -1.081576 0.539782 -1.392638 9 6 0 1.498685 -0.039193 -0.432618 10 1 0 1.543122 -0.275511 -1.482684 11 6 0 -0.780453 -1.128432 0.005939 12 1 0 -1.343769 -1.545184 0.833425 13 1 0 -0.849805 -1.828252 -0.821627 14 6 0 0.713023 -0.992431 0.436267 15 1 0 1.172485 -1.976967 0.408754 16 1 0 0.748414 -0.640802 1.460984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075023 0.000000 3 H 1.073535 1.825228 0.000000 4 C 4.283185 4.775387 4.719809 0.000000 5 H 4.969567 5.581686 5.227982 1.073488 0.000000 6 H 4.322819 4.607516 4.778882 1.074702 1.825004 7 C 1.315303 2.094593 2.088704 3.606188 4.304583 8 H 2.065121 3.038253 2.402097 3.526583 3.991744 9 C 3.865958 4.392554 4.486204 1.316316 2.093916 10 H 4.298353 4.978241 4.836438 2.075760 2.423707 11 C 2.513225 2.780751 3.490587 3.608649 4.493084 12 H 2.673219 2.516644 3.737912 4.384298 5.349950 13 H 3.275141 3.649427 4.156709 4.202501 4.976307 14 C 3.470809 3.691864 4.366150 2.494012 3.480376 15 H 4.436517 4.585657 5.373770 3.175530 4.090882 16 H 3.507389 3.477760 4.405315 2.590877 3.663191 6 7 8 9 10 6 H 0.000000 7 C 3.913613 0.000000 8 H 4.076831 1.075318 0.000000 9 C 2.090799 2.879153 2.813290 0.000000 10 H 3.043346 3.138860 2.749883 1.077246 0.000000 11 C 3.897124 1.510488 2.197642 2.563834 2.888334 12 H 4.455314 2.143372 3.061239 3.456937 3.912872 13 H 4.681273 2.129818 2.446908 2.977829 2.928157 14 C 2.739409 2.545821 2.985491 1.510261 2.210297 15 H 3.459799 3.445505 3.828816 2.137588 2.570965 16 H 2.383126 2.951788 3.589680 2.123810 3.070859 11 12 13 14 15 11 C 0.000000 12 H 1.084315 0.000000 13 H 1.086013 1.750236 0.000000 14 C 1.560176 2.166486 2.173321 0.000000 15 H 2.167081 2.588110 2.371837 1.086818 0.000000 16 H 2.166189 2.364100 3.028970 1.083947 1.752816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6827216 2.2617868 1.8355087 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 219.6043692748 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) = -231.688499871 A.U. after 10 cycles Convg = 0.8727D-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= 1.69D+01 1.81D+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= 3.91D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 7.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 2.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 7.87D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 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 -0.001009995 -0.001130097 0.001112177 2 1 -0.000128191 -0.000256062 -0.000164973 3 1 -0.000060329 -0.000096173 0.000281570 4 6 0.000402468 -0.000144141 -0.001269731 5 1 0.000089900 -0.000222284 -0.000083850 6 1 -0.000113914 0.000166950 -0.000415846 7 6 0.000078966 0.001036456 0.000260679 8 1 0.000059371 0.000232433 0.000290222 9 6 0.001089698 -0.001256767 0.000379249 10 1 0.000230192 -0.000303064 0.000336880 11 6 0.000260546 0.000183597 -0.001771618 12 1 0.000042634 -0.000079676 -0.000507649 13 1 0.000257004 0.000337971 -0.000103757 14 6 -0.000744124 0.000987425 0.001463906 15 1 -0.000192459 0.000298873 0.000415961 16 1 -0.000261766 0.000244558 -0.000223221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771618 RMS 0.000614317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 15.97857 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171565 0.938211 0.327377 2 1 0 -2.493266 0.624374 1.303984 3 1 0 -2.539817 1.887525 -0.012726 4 6 0 2.112412 1.031691 0.015577 5 1 0 2.673743 1.677446 -0.632741 6 1 0 2.068552 1.316745 1.050863 7 6 0 -1.369770 0.204079 -0.413116 8 1 0 -1.071435 0.566070 -1.380664 9 6 0 1.507176 -0.049341 -0.429111 10 1 0 1.566436 -0.307776 -1.473313 11 6 0 -0.777801 -1.125095 -0.007809 12 1 0 -1.350114 -1.560504 0.803777 13 1 0 -0.828698 -1.810590 -0.848640 14 6 0 0.706728 -0.983756 0.446534 15 1 0 1.164898 -1.969342 0.445834 16 1 0 0.724206 -0.611962 1.464565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075056 0.000000 3 H 1.073535 1.825224 0.000000 4 C 4.296326 4.799809 4.730379 0.000000 5 H 4.994527 5.617637 5.254499 1.073503 0.000000 6 H 4.318022 4.620999 4.763831 1.074707 1.825070 7 C 1.315354 2.094594 2.088855 3.604762 4.309180 8 H 2.065474 3.038476 2.402842 3.507588 3.977549 9 C 3.883384 4.411467 4.505883 1.316316 2.093833 10 H 4.332161 5.006342 4.879957 2.075826 2.423592 11 C 2.512401 2.779256 3.490072 3.606328 4.489758 12 H 2.673072 2.516087 3.737777 4.396569 5.360908 13 H 3.277532 3.651524 4.159656 4.180378 4.947737 14 C 3.463052 3.682563 4.358352 2.494733 3.480801 15 H 4.427176 4.565737 5.367553 3.176334 4.091332 16 H 3.475878 3.450571 4.368486 2.593891 3.666166 6 7 8 9 10 6 H 0.000000 7 C 3.899143 0.000000 8 H 4.041702 1.075263 0.000000 9 C 2.090851 2.888130 2.816632 0.000000 10 H 3.043461 3.163434 2.780387 1.077338 0.000000 11 C 3.896806 1.510432 2.197951 2.560442 2.882908 12 H 4.475142 2.143588 3.061333 3.459442 3.906498 13 H 4.667161 2.131041 2.447547 2.955387 2.895744 14 C 2.740818 2.542006 2.983702 1.510166 2.209492 15 H 3.461361 3.447622 3.842602 2.137543 2.570050 16 H 2.387117 2.928540 3.564746 2.124992 3.071319 11 12 13 14 15 11 C 0.000000 12 H 1.084341 0.000000 13 H 1.086043 1.750685 0.000000 14 C 1.558920 2.165840 2.172248 0.000000 15 H 2.166247 2.573045 2.382286 1.086876 0.000000 16 H 2.164998 2.374695 3.033008 1.083939 1.753426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7167965 2.2523992 1.8333529 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 219.6088046924 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) = -231.688964658 A.U. after 10 cycles Convg = 0.7889D-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= 1.69D+01 1.83D+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= 3.91D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 7.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-10 2.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 7.92D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035062 -0.001124009 0.001018382 2 1 -0.000120813 -0.000242284 -0.000176597 3 1 -0.000068586 -0.000103767 0.000267471 4 6 0.000402788 -0.000158311 -0.001202626 5 1 0.000083995 -0.000217084 -0.000067125 6 1 -0.000106239 0.000147831 -0.000426685 7 6 0.000040164 0.001022376 0.000272446 8 1 0.000047737 0.000216744 0.000292134 9 6 0.001091037 -0.001213711 0.000389108 10 1 0.000223845 -0.000280796 0.000353685 11 6 0.000264560 0.000260744 -0.001634152 12 1 0.000048219 -0.000056044 -0.000469628 13 1 0.000232439 0.000320298 -0.000083729 14 6 -0.000685529 0.000927538 0.001310828 15 1 -0.000189552 0.000281502 0.000370925 16 1 -0.000229003 0.000218973 -0.000214438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634152 RMS 0.000585256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 16.26922 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180804 0.929239 0.335556 2 1 0 -2.511070 0.595759 1.302788 3 1 0 -2.549354 1.883457 0.009811 4 6 0 2.115836 1.030161 0.005115 5 1 0 2.687666 1.661165 -0.648556 6 1 0 2.056850 1.337522 1.033247 7 6 0 -1.368996 0.211885 -0.410557 8 1 0 -1.061510 0.592632 -1.367924 9 6 0 1.516140 -0.059695 -0.425306 10 1 0 1.590723 -0.340418 -1.462836 11 6 0 -0.775029 -1.121054 -0.021109 12 1 0 -1.355648 -1.574162 0.774765 13 1 0 -0.808227 -1.792408 -0.874178 14 6 0 0.700649 -0.975216 0.456212 15 1 0 1.156471 -1.961627 0.481150 16 1 0 0.701268 -0.584333 1.467199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075091 0.000000 3 H 1.073532 1.825218 0.000000 4 C 4.310509 4.825030 4.742587 0.000000 5 H 5.020577 5.654175 5.282920 1.073518 0.000000 6 H 4.314068 4.635597 4.750009 1.074712 1.825140 7 C 1.315413 2.094574 2.089044 3.603667 4.314344 8 H 2.065906 3.038739 2.403760 3.488867 3.964287 9 C 3.901832 4.431066 4.526965 1.316315 2.093723 10 H 4.366996 5.034859 4.924891 2.075840 2.423360 11 C 2.511397 2.777407 3.489452 3.603542 4.486056 12 H 2.672228 2.514432 3.737007 4.407501 5.370436 13 H 3.279449 3.652697 4.162324 4.158148 4.919283 14 C 3.456050 3.674206 4.351300 2.495552 3.481272 15 H 4.417658 4.546005 5.360967 3.177702 4.092117 16 H 3.446426 3.426188 4.333649 2.597169 3.669395 6 7 8 9 10 6 H 0.000000 7 C 3.884334 0.000000 8 H 4.005578 1.075207 0.000000 9 C 2.090923 2.897927 2.821053 0.000000 10 H 3.043549 3.189399 2.813171 1.077422 0.000000 11 C 3.895614 1.510362 2.198341 2.557208 2.878324 12 H 4.493314 2.143626 3.061476 3.461350 3.900011 13 H 4.652247 2.132275 2.448745 2.933677 2.865266 14 C 2.742446 2.538490 2.981749 1.510059 2.208607 15 H 3.464084 3.449243 3.855224 2.137374 2.568262 16 H 2.391536 2.906187 3.539853 2.126226 3.071764 11 12 13 14 15 11 C 0.000000 12 H 1.084362 0.000000 13 H 1.086068 1.751089 0.000000 14 C 1.557797 2.165311 2.171278 0.000000 15 H 2.165529 2.558726 2.392819 1.086923 0.000000 16 H 2.163928 2.385400 3.036456 1.083921 1.753979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7534968 2.2422084 1.8306452 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 219.6044325539 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) = -231.689402178 A.U. after 10 cycles Convg = 0.6595D-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= 1.69D+01 1.86D+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= 3.91D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 2.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 8.03D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054123 -0.001102830 0.000909353 2 1 -0.000112945 -0.000224723 -0.000189593 3 1 -0.000075918 -0.000109765 0.000249571 4 6 0.000398976 -0.000170660 -0.001122898 5 1 0.000076566 -0.000208672 -0.000049371 6 1 -0.000096376 0.000125012 -0.000433861 7 6 0.000003237 0.001002643 0.000289322 8 1 0.000036012 0.000198663 0.000294341 9 6 0.001079466 -0.001155576 0.000386608 10 1 0.000213739 -0.000253553 0.000367115 11 6 0.000261303 0.000327583 -0.001478262 12 1 0.000052725 -0.000033679 -0.000427968 13 1 0.000205760 0.000300301 -0.000064223 14 6 -0.000611004 0.000851837 0.001148332 15 1 -0.000183146 0.000260979 0.000323915 16 1 -0.000194272 0.000192442 -0.000202381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478262 RMS 0.000551202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 16.55986 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190945 0.919915 0.343344 2 1 0 -2.529835 0.566605 1.300541 3 1 0 -2.560336 1.878615 0.032042 4 6 0 2.119489 1.028417 -0.005396 5 1 0 2.701971 1.644520 -0.663882 6 1 0 2.045013 1.358204 1.014755 7 6 0 -1.368416 0.220004 -0.407694 8 1 0 -1.051676 0.619538 -1.354267 9 6 0 1.525596 -0.070240 -0.421243 10 1 0 1.615950 -0.373308 -1.451282 11 6 0 -0.772157 -1.116289 -0.033875 12 1 0 -1.360378 -1.586137 0.746584 13 1 0 -0.788570 -1.773720 -0.898225 14 6 0 0.694889 -0.966882 0.465256 15 1 0 1.147328 -1.953973 0.514504 16 1 0 0.679854 -0.558054 1.468978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075128 0.000000 3 H 1.073529 1.825210 0.000000 4 C 4.325879 4.851283 4.756574 0.000000 5 H 5.047790 5.691454 5.313284 1.073532 0.000000 6 H 4.311176 4.651616 4.737699 1.074716 1.825210 7 C 1.315480 2.094538 2.089266 3.602895 4.320061 8 H 2.066408 3.039039 2.404824 3.470291 3.951846 9 C 3.921439 4.451588 4.549543 1.316315 2.093593 10 H 4.402903 5.063940 4.971194 2.075806 2.423030 11 C 2.510255 2.775289 3.488750 3.600305 4.482025 12 H 2.670720 2.511731 3.735636 4.417108 5.378591 13 H 3.280826 3.652902 4.164625 4.135931 4.891131 14 C 3.450059 3.667169 4.345229 2.496440 3.481774 15 H 4.408242 4.526885 5.354276 3.179629 4.093246 16 H 3.419493 3.405191 4.301275 2.600619 3.672789 6 7 8 9 10 6 H 0.000000 7 C 3.869155 0.000000 8 H 3.968296 1.075152 0.000000 9 C 2.091013 2.908562 2.826421 0.000000 10 H 3.043611 3.216758 2.848049 1.077494 0.000000 11 C 3.893481 1.510279 2.198787 2.554202 2.874738 12 H 4.509739 2.143494 3.061679 3.462746 3.893596 13 H 4.636554 2.133489 2.450487 2.912855 2.837031 14 C 2.744231 2.535344 2.979578 1.509941 2.207669 15 H 3.467939 3.450448 3.866637 2.137092 2.565623 16 H 2.396251 2.884905 3.515057 2.127482 3.072186 11 12 13 14 15 11 C 0.000000 12 H 1.084378 0.000000 13 H 1.086087 1.751442 0.000000 14 C 1.556818 2.164889 2.170420 0.000000 15 H 2.164915 2.545143 2.403331 1.086957 0.000000 16 H 2.162991 2.396112 3.039369 1.083893 1.754464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7930185 2.2311368 1.8272786 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 219.5893797872 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) = -231.689809063 A.U. after 10 cycles Convg = 0.5527D-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= 1.69D+01 1.87D+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= 3.91D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 2.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 8.09D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065168 -0.001068411 0.000788740 2 1 -0.000104579 -0.000203896 -0.000204099 3 1 -0.000081934 -0.000113791 0.000228612 4 6 0.000390993 -0.000181052 -0.001033977 5 1 0.000067939 -0.000197225 -0.000031639 6 1 -0.000084519 0.000099341 -0.000436470 7 6 -0.000029941 0.000978027 0.000311392 8 1 0.000024485 0.000178622 0.000297454 9 6 0.001054172 -0.001084453 0.000372005 10 1 0.000199931 -0.000222305 0.000376015 11 6 0.000251883 0.000382011 -0.001310489 12 1 0.000055835 -0.000013422 -0.000384007 13 1 0.000178114 0.000278477 -0.000046150 14 6 -0.000524757 0.000764172 0.000982909 15 1 -0.000173349 0.000237819 0.000276703 16 1 -0.000159106 0.000166085 -0.000186999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310489 RMS 0.000513735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 16.85049 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202124 0.910263 0.350628 2 1 0 -2.549872 0.536940 1.297033 3 1 0 -2.572858 1.873005 0.053747 4 6 0 2.123393 1.026436 -0.015941 5 1 0 2.716610 1.627606 -0.678652 6 1 0 2.033156 1.378598 0.995422 7 6 0 -1.368000 0.228481 -0.404421 8 1 0 -1.041759 0.646862 -1.339497 9 6 0 1.535542 -0.080943 -0.416981 10 1 0 1.642010 -0.406264 -1.438719 11 6 0 -0.769206 -1.110789 -0.046009 12 1 0 -1.364314 -1.596419 0.719441 13 1 0 -0.769907 -1.754546 -0.920763 14 6 0 0.689558 -0.958832 0.473622 15 1 0 1.137621 -1.946539 0.545694 16 1 0 0.660221 -0.533274 1.470008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075166 0.000000 3 H 1.073524 1.825201 0.000000 4 C 4.342575 4.878822 4.772453 0.000000 5 H 5.076213 5.729634 5.345568 1.073545 0.000000 6 H 4.309605 4.669422 4.727214 1.074717 1.825277 7 C 1.315556 2.094496 2.089511 3.602426 4.326290 8 H 2.066966 3.039371 2.405996 3.451675 3.940040 9 C 3.942316 4.473279 4.573669 1.316317 2.093451 10 H 4.439861 5.093706 5.018728 2.075730 2.422621 11 C 2.509028 2.773002 3.487998 3.596632 4.477718 12 H 2.668595 2.508063 3.733715 4.425410 5.385438 13 H 3.281599 3.652096 4.166465 4.113848 4.863473 14 C 3.445354 3.661863 4.340386 2.497367 3.482289 15 H 4.399235 4.508856 5.347764 3.182099 4.094721 16 H 3.395560 3.388211 4.271858 2.604153 3.676259 6 7 8 9 10 6 H 0.000000 7 C 3.853594 0.000000 8 H 3.929680 1.075101 0.000000 9 C 2.091115 2.920010 2.832529 0.000000 10 H 3.043644 3.245433 2.884707 1.077552 0.000000 11 C 3.890355 1.510184 2.199257 2.551483 2.872274 12 H 4.524345 2.143208 3.061956 3.463710 3.887430 13 H 4.620121 2.134648 2.452755 2.893067 2.811314 14 C 2.746108 2.532630 2.977098 1.509818 2.206704 15 H 3.472862 3.451314 3.876774 2.136710 2.562177 16 H 2.401133 2.864862 3.490383 2.128736 3.072578 11 12 13 14 15 11 C 0.000000 12 H 1.084391 0.000000 13 H 1.086103 1.751740 0.000000 14 C 1.555989 2.164563 2.169680 0.000000 15 H 2.164390 2.532282 2.413716 1.086978 0.000000 16 H 2.162196 2.406734 3.041802 1.083857 1.754874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8355611 2.2191269 1.8231535 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 219.5620422559 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) = -231.690183212 A.U. after 10 cycles Convg = 0.6067D-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= 1.69D+01 1.88D+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= 3.91D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 2.81D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 8.10D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065906 -0.001023602 0.000660574 2 1 -0.000095464 -0.000180377 -0.000220383 3 1 -0.000086335 -0.000115582 0.000205525 4 6 0.000379388 -0.000189520 -0.000939592 5 1 0.000058576 -0.000183103 -0.000015086 6 1 -0.000070927 0.000072024 -0.000433335 7 6 -0.000058015 0.000949407 0.000338033 8 1 0.000013217 0.000156957 0.000302189 9 6 0.001014492 -0.001002609 0.000346468 10 1 0.000182654 -0.000188357 0.000378993 11 6 0.000237617 0.000422597 -0.001137531 12 1 0.000057328 0.000004092 -0.000339170 13 1 0.000150670 0.000255401 -0.000030161 14 6 -0.000431771 0.000669054 0.000821008 15 1 -0.000160477 0.000212717 0.000230990 16 1 -0.000125047 0.000140902 -0.000168523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137531 RMS 0.000474474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 17.14110 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214464 0.900309 0.357276 2 1 0 -2.571518 0.506800 1.292010 3 1 0 -2.586981 1.866650 0.074682 4 6 0 2.127576 1.024191 -0.026500 5 1 0 2.731506 1.610544 -0.692817 6 1 0 2.021463 1.398465 0.975331 7 6 0 -1.367701 0.237359 -0.400613 8 1 0 -1.031537 0.674679 -1.323376 9 6 0 1.545940 -0.091755 -0.412591 10 1 0 1.668695 -0.439040 -1.425276 11 6 0 -0.766196 -1.104555 -0.057404 12 1 0 -1.367476 -1.605014 0.693547 13 1 0 -0.752405 -1.734915 -0.941772 14 6 0 0.684765 -0.951149 0.481273 15 1 0 1.127530 -1.939481 0.574522 16 1 0 0.642617 -0.510149 1.470410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075204 0.000000 3 H 1.073519 1.825191 0.000000 4 C 4.360727 4.907916 4.790304 0.000000 5 H 5.105855 5.768869 5.379679 1.073554 0.000000 6 H 4.309667 4.689437 4.718910 1.074712 1.825337 7 C 1.315640 2.094456 2.089770 3.602225 4.332958 8 H 2.067564 3.039732 2.407232 3.432789 3.928606 9 C 3.964534 4.496375 4.599328 1.316322 2.093303 10 H 4.477754 5.124223 5.067234 2.075618 2.422160 11 C 2.507773 2.770663 3.487229 3.592552 4.473190 12 H 2.665917 2.503524 3.731306 4.432446 5.391055 13 H 3.281699 3.650238 4.167747 4.092026 4.836498 14 C 3.442209 3.658727 4.337007 2.498300 3.482802 15 H 4.390961 4.492442 5.341729 3.185070 4.096531 16 H 3.375111 3.375896 4.245885 2.607689 3.679721 6 7 8 9 10 6 H 0.000000 7 C 3.837684 0.000000 8 H 3.889566 1.075057 0.000000 9 C 2.091221 2.932194 2.839073 0.000000 10 H 3.043646 3.275233 2.922671 1.077592 0.000000 11 C 3.886218 1.510078 2.199720 2.549096 2.871006 12 H 4.537092 2.142785 3.062326 3.464317 3.881655 13 H 4.603010 2.135721 2.455540 2.874438 2.788332 14 C 2.748007 2.530393 2.974183 1.509693 2.205743 15 H 3.478742 3.451913 3.885540 2.136247 2.558002 16 H 2.406061 2.846204 3.465812 2.129963 3.072929 11 12 13 14 15 11 C 0.000000 12 H 1.084401 0.000000 13 H 1.086117 1.751986 0.000000 14 C 1.555311 2.164323 2.169056 0.000000 15 H 2.163938 2.520138 2.423871 1.086985 0.000000 16 H 2.161548 2.417172 3.043807 1.083813 1.755205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8813232 2.2061493 1.8181863 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 219.5212655057 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) = -231.690523763 A.U. after 10 cycles Convg = 0.6954D-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= 1.69D+01 1.88D+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= 3.90D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-03 1.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 8.54D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 2.79D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.01D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001053962 -0.000972027 0.000529096 2 1 -0.000085053 -0.000154702 -0.000238833 3 1 -0.000088944 -0.000115059 0.000181375 4 6 0.000365319 -0.000196208 -0.000843506 5 1 0.000049055 -0.000166862 -0.000000873 6 1 -0.000055991 0.000044647 -0.000423058 7 6 -0.000080543 0.000917783 0.000367982 8 1 0.000001951 0.000133831 0.000309301 9 6 0.000960194 -0.000912488 0.000312004 10 1 0.000162408 -0.000153383 0.000374471 11 6 0.000219941 0.000448696 -0.000965870 12 1 0.000057123 0.000018452 -0.000294890 13 1 0.000124522 0.000231693 -0.000016619 14 6 -0.000337430 0.000571416 0.000668619 15 1 -0.000145067 0.000186512 0.000188307 16 1 -0.000093525 0.000117698 -0.000147505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053962 RMS 0.000434964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 17.43170 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228070 0.890085 0.363138 2 1 0 -2.595112 0.476217 1.285170 3 1 0 -2.602713 1.859598 0.094587 4 6 0 2.132074 1.021656 -0.037046 5 1 0 2.746561 1.593471 -0.706348 6 1 0 2.010202 1.417522 0.954630 7 6 0 -1.367455 0.246664 -0.396139 8 1 0 -1.020744 0.703054 -1.305629 9 6 0 1.556710 -0.102598 -0.408167 10 1 0 1.695674 -0.471321 -1.411154 11 6 0 -0.763145 -1.097612 -0.067945 12 1 0 -1.369894 -1.611956 0.669108 13 1 0 -0.736212 -1.714867 -0.961229 14 6 0 0.680613 -0.943912 0.488186 15 1 0 1.117260 -1.932943 0.600809 16 1 0 0.627263 -0.488825 1.470324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075243 0.000000 3 H 1.073514 1.825181 0.000000 4 C 4.380447 4.938830 4.810164 0.000000 5 H 5.136683 5.809292 5.415446 1.073561 0.000000 6 H 4.311729 4.712136 4.713183 1.074702 1.825385 7 C 1.315732 2.094430 2.090031 3.602258 4.339960 8 H 2.068188 3.040120 2.408490 3.413366 3.917214 9 C 3.988094 4.521066 4.626421 1.316329 2.093158 10 H 4.516337 5.155466 5.116304 2.075476 2.421669 11 C 2.506547 2.768387 3.486477 3.588111 4.468503 12 H 2.662760 2.498231 3.728485 4.438282 5.395539 13 H 3.281061 3.647282 4.168377 4.070594 4.810382 14 C 3.440875 3.658186 4.335299 2.499213 3.483298 15 H 4.383743 4.478182 5.336462 3.188473 4.098643 16 H 3.358597 3.368870 4.223799 2.611163 3.683108 6 7 8 9 10 6 H 0.000000 7 C 3.821526 0.000000 8 H 3.847840 1.075022 0.000000 9 C 2.091324 2.944973 2.845660 0.000000 10 H 3.043615 3.305830 2.961286 1.077613 0.000000 11 C 3.881110 1.509960 2.200140 2.547063 2.870930 12 H 4.548001 2.142247 3.062803 3.464634 3.876370 13 H 4.585321 2.136679 2.458844 2.857058 2.768196 14 C 2.749864 2.528653 2.970671 1.509571 2.204809 15 H 3.485419 3.452304 3.892820 2.135722 2.553213 16 H 2.410937 2.829050 3.441281 2.131143 3.073227 11 12 13 14 15 11 C 0.000000 12 H 1.084409 0.000000 13 H 1.086132 1.752182 0.000000 14 C 1.554780 2.164161 2.168540 0.000000 15 H 2.163546 2.508712 2.433697 1.086980 0.000000 16 H 2.161048 2.427345 3.045438 1.083765 1.755457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9304944 2.1922098 1.8123190 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 219.4665200237 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) = -231.690830988 A.U. after 10 cycles Convg = 0.7320D-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= 1.69D+01 1.88D+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= 3.90D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 8.69D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 2.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 7.84D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001027226 -0.000917626 0.000398579 2 1 -0.000072507 -0.000127261 -0.000259860 3 1 -0.000089746 -0.000112338 0.000157256 4 6 0.000350477 -0.000201235 -0.000749183 5 1 0.000040018 -0.000149265 0.000010006 6 1 -0.000040292 0.000019116 -0.000404235 7 6 -0.000098277 0.000884150 0.000399458 8 1 -0.000009934 0.000109216 0.000319439 9 6 0.000891857 -0.000816734 0.000271270 10 1 0.000140048 -0.000119404 0.000360892 11 6 0.000200288 0.000460445 -0.000801367 12 1 0.000055304 0.000029504 -0.000252513 13 1 0.000100586 0.000208002 -0.000005572 14 6 -0.000247039 0.000476259 0.000530783 15 1 -0.000127847 0.000160149 0.000149881 16 1 -0.000065710 0.000097020 -0.000124834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027226 RMS 0.000396558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 17.72228 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243008 0.879620 0.368052 2 1 0 -2.620953 0.445230 1.276180 3 1 0 -2.620009 1.851910 0.113207 4 6 0 2.136938 1.018801 -0.047536 5 1 0 2.761659 1.576532 -0.719248 6 1 0 1.999746 1.435447 0.933548 7 6 0 -1.367187 0.256404 -0.390864 8 1 0 -1.009107 0.732028 -1.285953 9 6 0 1.567724 -0.113367 -0.403819 10 1 0 1.722480 -0.502726 -1.396643 11 6 0 -0.760074 -1.090007 -0.077519 12 1 0 -1.371610 -1.617305 0.646314 13 1 0 -0.721444 -1.694463 -0.979110 14 6 0 0.677187 -0.937189 0.494358 15 1 0 1.107037 -1.927038 0.624420 16 1 0 0.614328 -0.469419 1.469897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075283 0.000000 3 H 1.073510 1.825172 0.000000 4 C 4.401819 4.971794 4.832023 0.000000 5 H 5.168617 5.850991 5.452629 1.073563 0.000000 6 H 4.316212 4.738015 4.710471 1.074682 1.825418 7 C 1.315832 2.094427 2.090284 3.602502 4.347177 8 H 2.068823 3.040531 2.409728 3.393157 3.905512 9 C 4.012915 4.547466 4.654754 1.316338 2.093021 10 H 4.555230 5.187294 5.165381 2.075309 2.421171 11 C 2.505405 2.766284 3.485772 3.583385 4.463726 12 H 2.659210 2.492317 3.725340 4.443016 5.399007 13 H 3.279620 3.643180 4.168269 4.049689 4.785284 14 C 3.441552 3.660609 4.335417 2.500084 3.483771 15 H 4.377882 4.466583 5.332228 3.192207 4.101002 16 H 3.346391 3.367663 4.205961 2.614525 3.686367 6 7 8 9 10 6 H 0.000000 7 C 3.805319 0.000000 8 H 3.804495 1.075000 0.000000 9 C 2.091416 2.958142 2.851826 0.000000 10 H 3.043547 3.336751 2.999739 1.077612 0.000000 11 C 3.875149 1.509832 2.200487 2.545376 2.871944 12 H 4.557175 2.141622 3.063402 3.464721 3.871609 13 H 4.567217 2.137498 2.462674 2.840970 2.750879 14 C 2.751627 2.527399 2.966375 1.509457 2.203924 15 H 3.492677 3.452536 3.898490 2.135160 2.547966 16 H 2.415692 2.813477 3.416683 2.132264 3.073461 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 H 1.086152 1.752334 0.000000 14 C 1.554386 2.164074 2.168119 0.000000 15 H 2.163202 2.498021 2.443101 1.086963 0.000000 16 H 2.160696 2.437188 3.046745 1.083714 1.755633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9832442 2.1773514 1.8055267 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 219.3979977539 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) = -231.691106117 A.U. after 10 cycles Convg = 0.7279D-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= 1.69D+01 1.87D+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= 3.89D-01 9.71D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 2.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 7.66D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000984215 -0.000864094 0.000273081 2 1 -0.000056815 -0.000098243 -0.000283676 3 1 -0.000088908 -0.000107721 0.000134176 4 6 0.000336815 -0.000204613 -0.000659429 5 1 0.000032098 -0.000131205 0.000016920 6 1 -0.000024616 -0.000002544 -0.000375844 7 6 -0.000113255 0.000849394 0.000430335 8 1 -0.000023391 0.000082899 0.000332948 9 6 0.000811190 -0.000718255 0.000227204 10 1 0.000116777 -0.000088588 0.000337175 11 6 0.000179929 0.000458777 -0.000648865 12 1 0.000052121 0.000037330 -0.000213169 13 1 0.000079506 0.000184949 0.000003202 14 6 -0.000165168 0.000388182 0.000411075 15 1 -0.000109688 0.000134602 0.000116543 16 1 -0.000042380 0.000079129 -0.000101676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984215 RMS 0.000360348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 18.01283 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259292 0.868947 0.371855 2 1 0 -2.649248 0.413888 1.264702 3 1 0 -2.638764 1.843662 0.130301 4 6 0 2.142240 1.015595 -0.057916 5 1 0 2.776688 1.559865 -0.731548 6 1 0 1.990559 1.451905 0.912396 7 6 0 -1.366828 0.266557 -0.384668 8 1 0 -0.996393 0.761594 -1.264057 9 6 0 1.578809 -0.123930 -0.399676 10 1 0 1.748533 -0.532825 -1.382121 11 6 0 -0.757006 -1.081811 -0.086018 12 1 0 -1.372680 -1.621161 0.625326 13 1 0 -0.708174 -1.673785 -0.995396 14 6 0 0.674545 -0.931022 0.499804 15 1 0 1.097096 -1.921838 0.645277 16 1 0 0.603916 -0.452003 1.469280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075324 0.000000 3 H 1.073507 1.825166 0.000000 4 C 4.424895 5.006969 4.855834 0.000000 5 H 5.201534 5.893985 5.490942 1.073561 0.000000 6 H 4.323570 4.767537 4.711239 1.074654 1.825433 7 C 1.315938 2.094453 2.090520 3.602969 4.354503 8 H 2.069455 3.040962 2.410910 3.371989 3.893192 9 C 4.038822 4.575574 4.684038 1.316348 2.092897 10 H 4.593916 5.219428 5.213779 2.075121 2.420682 11 C 2.504389 2.764442 3.485139 3.578481 4.458941 12 H 2.655365 2.485930 3.721964 4.446793 5.401600 13 H 3.277320 3.637883 4.167350 4.029453 4.761341 14 C 3.444366 3.666259 4.337443 2.500899 3.484214 15 H 4.373622 4.458070 5.329243 3.196141 4.103526 16 H 3.338744 3.372640 4.192602 2.617749 3.689470 6 7 8 9 10 6 H 0.000000 7 C 3.789389 0.000000 8 H 3.759702 1.074991 0.000000 9 C 2.091490 2.971445 2.857092 0.000000 10 H 3.043442 3.367403 3.037118 1.077590 0.000000 11 C 3.868547 1.509693 2.200732 2.544002 2.873847 12 H 4.564813 2.140935 3.064128 3.464624 3.867337 13 H 4.548930 2.138163 2.467047 2.826167 2.736194 14 C 2.753265 2.526596 2.961112 1.509356 2.203101 15 H 3.500253 3.452648 3.902442 2.134583 2.542453 16 H 2.420282 2.799515 3.391893 2.133317 3.073625 11 12 13 14 15 11 C 0.000000 12 H 1.084418 0.000000 13 H 1.086180 1.752449 0.000000 14 C 1.554111 2.164065 2.167771 0.000000 15 H 2.162898 2.488091 2.452006 1.086935 0.000000 16 H 2.160490 2.446655 3.047779 1.083665 1.755739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0397054 2.1616497 1.7978213 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 219.3165615253 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) = -231.691351100 A.U. after 10 cycles Convg = 0.6967D-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= 1.69D+01 1.86D+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= 3.88D-01 9.24D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 2.69D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 7.74D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 -0.000924466 -0.000814217 0.000156264 2 1 -0.000037028 -0.000067689 -0.000309958 3 1 -0.000086731 -0.000101662 0.000112935 4 6 0.000326127 -0.000206148 -0.000576098 5 1 0.000025784 -0.000113617 0.000019778 6 1 -0.000009876 -0.000018571 -0.000337821 7 6 -0.000128451 0.000814066 0.000458375 8 1 -0.000039463 0.000054630 0.000349534 9 6 0.000721156 -0.000620153 0.000182644 10 1 0.000094008 -0.000062905 0.000303264 11 6 0.000159879 0.000445333 -0.000511868 12 1 0.000047950 0.000042206 -0.000177670 13 1 0.000061592 0.000163063 0.000010080 14 6 -0.000095130 0.000310865 0.000311222 15 1 -0.000091514 0.000110782 0.000088658 16 1 -0.000023837 0.000064019 -0.000079340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924466 RMS 0.000327133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 18.30337 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276878 0.858098 0.374402 2 1 0 -2.680053 0.382265 1.250438 3 1 0 -2.658831 1.834932 0.145666 4 6 0 2.148077 1.012010 -0.068111 5 1 0 2.791562 1.543584 -0.743297 6 1 0 1.983176 1.466574 0.891566 7 6 0 -1.366330 0.277069 -0.377457 8 1 0 -0.982474 0.791674 -1.239696 9 6 0 1.589764 -0.134136 -0.395878 10 1 0 1.773187 -0.561180 -1.368040 11 6 0 -0.753964 -1.073120 -0.093351 12 1 0 -1.373164 -1.623656 0.606271 13 1 0 -0.696429 -1.652937 -1.010067 14 6 0 0.672712 -0.925419 0.504558 15 1 0 1.087660 -1.917357 0.663378 16 1 0 0.596050 -0.436579 1.468609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075364 0.000000 3 H 1.073505 1.825161 0.000000 4 C 4.449688 5.044402 4.881522 0.000000 5 H 5.235287 5.938200 5.530093 1.073555 0.000000 6 H 4.334254 4.801065 4.715961 1.074616 1.825430 7 C 1.316048 2.094511 2.090730 3.603733 4.361877 8 H 2.070074 3.041408 2.412009 3.349852 3.880095 9 C 4.065559 4.605254 4.713922 1.316357 2.092789 10 H 4.631789 5.251463 5.260745 2.074918 2.420212 11 C 2.503529 2.762921 3.484596 3.573548 4.454249 12 H 2.651333 2.479240 3.718458 4.449794 5.403489 13 H 3.274122 3.631350 4.165570 4.010043 4.738671 14 C 3.449341 3.675243 4.341373 2.501656 3.484630 15 H 4.371130 4.452928 5.327654 3.200118 4.106109 16 H 3.335744 3.383926 4.183801 2.620822 3.692404 6 7 8 9 10 6 H 0.000000 7 C 3.774193 0.000000 8 H 3.713873 1.074998 0.000000 9 C 2.091544 2.984614 2.861042 0.000000 10 H 3.043304 3.397129 3.072515 1.077548 0.000000 11 C 3.861612 1.509543 2.200859 2.542887 2.876353 12 H 4.571207 2.140216 3.064972 3.464378 3.863455 13 H 4.530767 2.138666 2.471978 2.812590 2.723799 14 C 2.754763 2.526187 2.954737 1.509270 2.202349 15 H 3.507850 3.452668 3.904612 2.134012 2.536892 16 H 2.424683 2.787147 3.366788 2.134303 3.073720 11 12 13 14 15 11 C 0.000000 12 H 1.084421 0.000000 13 H 1.086217 1.752535 0.000000 14 C 1.553936 2.164137 2.167469 0.000000 15 H 2.162627 2.478947 2.460348 1.086898 0.000000 16 H 2.160426 2.455725 3.048584 1.083621 1.755785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0999556 2.1452001 1.7892485 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 219.2235294953 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) = -231.691568339 A.U. after 10 cycles Convg = 0.6418D-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= 1.69D+01 1.83D+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= 3.87D-01 8.99D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 2.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 7.60D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.20 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 -0.000848774 -0.000769355 0.000051236 2 1 -0.000012631 -0.000035708 -0.000337476 3 1 -0.000083572 -0.000094676 0.000094031 4 6 0.000319525 -0.000205484 -0.000499987 5 1 0.000021300 -0.000097330 0.000019096 6 1 0.000003069 -0.000027953 -0.000291558 7 6 -0.000146947 0.000778173 0.000481412 8 1 -0.000058895 0.000024388 0.000367933 9 6 0.000625759 -0.000525473 0.000139965 10 1 0.000073077 -0.000043644 0.000260627 11 6 0.000140815 0.000422246 -0.000392415 12 1 0.000043226 0.000044541 -0.000146460 13 1 0.000046830 0.000142724 0.000015474 14 6 -0.000038670 0.000246623 0.000231064 15 1 -0.000074195 0.000089441 0.000066141 16 1 -0.000009917 0.000051486 -0.000059083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848774 RMS 0.000297430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 18.59388 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295657 0.847107 0.375582 2 1 0 -2.713235 0.350478 1.233180 3 1 0 -2.680037 1.825790 0.159147 4 6 0 2.154565 1.008025 -0.078028 5 1 0 2.806246 1.527768 -0.754549 6 1 0 1.978153 1.479178 0.871500 7 6 0 -1.365693 0.287845 -0.369177 8 1 0 -0.967383 0.822104 -1.212729 9 6 0 1.600379 -0.143827 -0.392565 10 1 0 1.795793 -0.587379 -1.354888 11 6 0 -0.750978 -1.064048 -0.099456 12 1 0 -1.373122 -1.624960 0.589229 13 1 0 -0.686192 -1.632046 -1.023120 14 6 0 0.671676 -0.920347 0.508669 15 1 0 1.078929 -1.913551 0.678801 16 1 0 0.590665 -0.423067 1.467993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075401 0.000000 3 H 1.073505 1.825156 0.000000 4 C 4.476173 5.084005 4.909008 0.000000 5 H 5.269716 5.983456 5.569825 1.073546 0.000000 6 H 4.348666 4.838790 4.725073 1.074574 1.825414 7 C 1.316158 2.094597 2.090909 3.604947 4.369325 8 H 2.070668 3.041858 2.413009 3.326961 3.866285 9 C 4.092810 4.636232 4.744021 1.316365 2.092695 10 H 4.668215 5.282897 5.305538 2.074706 2.419766 11 C 2.502840 2.761748 3.484151 3.568771 4.449775 12 H 2.647231 2.472434 3.714926 4.452237 5.404864 13 H 3.270007 3.623561 4.162908 3.991625 4.717380 14 C 3.456396 3.687483 4.347116 2.502357 3.485021 15 H 4.370470 4.451255 5.327527 3.203965 4.108624 16 H 3.337298 3.401362 4.179465 2.623736 3.695166 6 7 8 9 10 6 H 0.000000 7 C 3.760301 0.000000 8 H 3.667688 1.075018 0.000000 9 C 2.091582 2.997411 2.863406 0.000000 10 H 3.043142 3.425294 3.105155 1.077493 0.000000 11 C 3.854725 1.509384 2.200858 2.541968 2.879125 12 H 4.576723 2.139490 3.065909 3.464013 3.859817 13 H 4.513095 2.139005 2.477473 2.800143 2.713235 14 C 2.756128 2.526107 2.947178 1.509203 2.201670 15 H 3.515159 3.452620 3.905008 2.133462 2.531505 16 H 2.428881 2.776315 3.341292 2.135223 3.073758 11 12 13 14 15 11 C 0.000000 12 H 1.084423 0.000000 13 H 1.086266 1.752596 0.000000 14 C 1.553838 2.164295 2.167187 0.000000 15 H 2.162383 2.470600 2.468083 1.086856 0.000000 16 H 2.160500 2.464393 3.049203 1.083583 1.755782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1640001 2.1281020 1.7798807 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 219.1203553787 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) = -231.691760414 A.U. after 10 cycles Convg = 0.5623D-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= 1.68D+01 1.67D+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= 3.86D-01 8.99D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.64D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.24 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 -0.000759189 -0.000729246 -0.000039551 2 1 0.000016100 -0.000002761 -0.000363918 3 1 -0.000079726 -0.000087239 0.000077636 4 6 0.000316957 -0.000202282 -0.000430975 5 1 0.000018534 -0.000082928 0.000015896 6 1 0.000013635 -0.000030814 -0.000240048 7 6 -0.000170880 0.000741094 0.000497487 8 1 -0.000081696 -0.000007327 0.000385803 9 6 0.000529508 -0.000436765 0.000100871 10 1 0.000054924 -0.000031002 0.000212354 11 6 0.000123053 0.000391837 -0.000291166 12 1 0.000038363 0.000044807 -0.000119633 13 1 0.000034949 0.000124143 0.000019725 14 6 0.000003997 0.000196180 0.000168876 15 1 -0.000058441 0.000071093 0.000048541 16 1 -0.000000090 0.000041212 -0.000041899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759189 RMS 0.000271463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 18.88438 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315466 0.836010 0.375333 2 1 0 -2.748463 0.318682 1.212852 3 1 0 -2.702197 1.816295 0.170651 4 6 0 2.161838 1.003623 -0.087562 5 1 0 2.820763 1.512449 -0.765348 6 1 0 1.976008 1.489514 0.852646 7 6 0 -1.364967 0.298757 -0.359829 8 1 0 -0.951336 0.852639 -1.183148 9 6 0 1.610465 -0.152854 -0.389866 10 1 0 1.815780 -0.611089 -1.343135 11 6 0 -0.748077 -1.054718 -0.104303 12 1 0 -1.372609 -1.625264 0.574233 13 1 0 -0.677405 -1.611249 -1.034564 14 6 0 0.671391 -0.915731 0.512191 15 1 0 1.071055 -1.910316 0.691708 16 1 0 0.587615 -0.411302 1.467504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075431 0.000000 3 H 1.073506 1.825149 0.000000 4 C 4.504288 5.125551 4.938213 0.000000 5 H 5.304674 6.029480 5.609947 1.073536 0.000000 6 H 4.367109 4.880698 4.738936 1.074530 1.825388 7 C 1.316264 2.094703 2.091056 3.606843 4.376966 8 H 2.071229 3.042300 2.413901 3.303779 3.852095 9 C 4.120232 4.668116 4.773970 1.316373 2.092616 10 H 4.702597 5.313178 5.347510 2.074491 2.419348 11 C 2.502321 2.760918 3.483806 3.564358 4.445666 12 H 2.643182 2.465712 3.711471 4.454361 5.405931 13 H 3.264985 3.614526 4.159373 3.974376 4.697568 14 C 3.465348 3.702715 4.354505 2.503009 3.485393 15 H 4.371604 4.452947 5.328843 3.207509 4.110939 16 H 3.343127 3.424491 4.179340 2.626484 3.697756 6 7 8 9 10 6 H 0.000000 7 C 3.748348 0.000000 8 H 3.622073 1.075049 0.000000 9 C 2.091610 3.009660 2.864113 0.000000 10 H 3.042970 3.451357 3.134490 1.077430 0.000000 11 C 3.848312 1.509219 2.200734 2.541186 2.881818 12 H 4.581767 2.138782 3.066898 3.463554 3.856251 13 H 4.496320 2.139190 2.483518 2.788710 2.703980 14 C 2.757380 2.526293 2.938461 1.509155 2.201061 15 H 3.521887 3.452526 3.903726 2.132942 2.526499 16 H 2.432856 2.766930 3.315399 2.136080 3.073759 11 12 13 14 15 11 C 0.000000 12 H 1.084423 0.000000 13 H 1.086327 1.752636 0.000000 14 C 1.553792 2.164537 2.166898 0.000000 15 H 2.162157 2.463036 2.475191 1.086811 0.000000 16 H 2.160702 2.472673 3.049671 1.083554 1.755738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2317630 2.1104461 1.7698074 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 219.0083334894 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) = -231.691929830 A.U. after 10 cycles Convg = 0.4608D-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= 1.68D+01 1.88D+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= 3.84D-01 8.96D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 2.64D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-15 8.39D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.28 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 -0.000658750 -0.000692255 -0.000114383 2 1 0.000047950 0.000030175 -0.000386183 3 1 -0.000075341 -0.000079718 0.000063645 4 6 0.000316985 -0.000196470 -0.000368352 5 1 0.000017079 -0.000070663 0.000011438 6 1 0.000021645 -0.000028485 -0.000187439 7 6 -0.000200628 0.000701739 0.000504959 8 1 -0.000106907 -0.000039372 0.000400066 9 6 0.000436735 -0.000355641 0.000066391 10 1 0.000039898 -0.000023980 0.000162676 11 6 0.000106611 0.000356298 -0.000207657 12 1 0.000033694 0.000043492 -0.000097010 13 1 0.000025527 0.000107362 0.000023063 14 6 0.000033852 0.000158718 0.000121967 15 1 -0.000044725 0.000055957 0.000035173 16 1 0.000006376 0.000032844 -0.000028354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701739 RMS 0.000249095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 19.17488 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336100 0.824843 0.373655 2 1 0 -2.785244 0.287063 1.189534 3 1 0 -2.725135 1.806488 0.180151 4 6 0 2.170026 0.998797 -0.096612 5 1 0 2.835196 1.497618 -0.775718 6 1 0 1.977170 1.497470 0.835409 7 6 0 -1.364251 0.309661 -0.349467 8 1 0 -0.934712 0.882981 -1.151099 9 6 0 1.619870 -0.161094 -0.387882 10 1 0 1.832707 -0.632078 -1.333185 11 6 0 -0.745295 -1.045250 -0.107904 12 1 0 -1.371671 -1.624769 0.561262 13 1 0 -0.669982 -1.590687 -1.044436 14 6 0 0.671778 -0.911465 0.515181 15 1 0 1.064133 -1.907504 0.702327 16 1 0 0.586684 -0.401046 1.467168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075453 0.000000 3 H 1.073508 1.825136 0.000000 4 C 4.533937 5.168699 4.969061 0.000000 5 H 5.340036 6.075937 5.650343 1.073526 0.000000 6 H 4.389754 4.926569 4.757786 1.074491 1.825360 7 C 1.316361 2.094817 2.091170 3.609704 4.385007 8 H 2.071749 3.042722 2.414686 3.280969 3.838085 9 C 4.147493 4.700438 4.803447 1.316381 2.092549 10 H 4.734434 5.341761 5.386160 2.074283 2.418957 11 C 2.501960 2.760398 3.483555 3.560527 4.442079 12 H 2.639302 2.459272 3.708185 4.456402 5.406898 13 H 3.259097 3.604289 4.155005 3.958465 4.679327 14 C 3.475935 3.720514 4.363317 2.503625 3.485753 15 H 4.374395 4.457713 5.331507 3.210590 4.112923 16 H 3.352796 3.452604 4.183033 2.629057 3.700171 6 7 8 9 10 6 H 0.000000 7 C 3.738973 0.000000 8 H 3.578110 1.075088 0.000000 9 C 2.091636 3.021268 2.863298 0.000000 10 H 3.042802 3.474927 3.160248 1.077369 0.000000 11 C 3.842796 1.509054 2.200502 2.540496 2.884115 12 H 4.586750 2.138107 3.067886 3.463024 3.852584 13 H 4.480842 2.139232 2.490079 2.778168 2.695507 14 C 2.758544 2.526693 2.928709 1.509124 2.200515 15 H 3.527775 3.452411 3.900946 2.132451 2.522048 16 H 2.436583 2.758879 3.289178 2.136880 3.073748 11 12 13 14 15 11 C 0.000000 12 H 1.084423 0.000000 13 H 1.086400 1.752654 0.000000 14 C 1.553779 2.164858 2.166579 0.000000 15 H 2.161940 2.456213 2.481674 1.086766 0.000000 16 H 2.161022 2.480588 3.050017 1.083535 1.755664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3030917 2.0923082 1.7591281 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8884442812 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) = -231.692078812 A.U. after 10 cycles Convg = 0.3517D-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= 1.68D+01 1.89D+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= 3.82D-01 9.08D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 2.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.44D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551013 -0.000655980 -0.000172328 2 1 0.000080973 0.000061722 -0.000401156 3 1 -0.000070411 -0.000072340 0.000051796 4 6 0.000316935 -0.000188376 -0.000311211 5 1 0.000016356 -0.000060457 0.000006893 6 1 0.000027289 -0.000023138 -0.000138115 7 6 -0.000234649 0.000658956 0.000502581 8 1 -0.000132759 -0.000070144 0.000407693 9 6 0.000351023 -0.000282571 0.000037031 10 1 0.000027797 -0.000020690 0.000116020 11 6 0.000091326 0.000317483 -0.000140634 12 1 0.000029441 0.000041056 -0.000078234 13 1 0.000018096 0.000092284 0.000025621 14 6 0.000052598 0.000132216 0.000087296 15 1 -0.000033248 0.000043935 0.000025260 16 1 0.000010245 0.000026043 -0.000018513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658956 RMS 0.000229782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 19.46538 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357332 0.813638 0.370605 2 1 0 -2.822990 0.255809 1.163452 3 1 0 -2.748681 1.796396 0.187689 4 6 0 2.179247 0.993549 -0.105085 5 1 0 2.849664 1.483225 -0.785670 6 1 0 1.981945 1.503017 0.820107 7 6 0 -1.363673 0.320406 -0.338195 8 1 0 -0.917985 0.912815 -1.116860 9 6 0 1.628484 -0.168454 -0.386680 10 1 0 1.846287 -0.650222 -1.325332 11 6 0 -0.742663 -1.035757 -0.110305 12 1 0 -1.370348 -1.623672 0.550252 13 1 0 -0.663815 -1.570495 -1.052793 14 6 0 0.672743 -0.907419 0.517696 15 1 0 1.058206 -1.904941 0.710932 16 1 0 0.587612 -0.392015 1.466978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075462 0.000000 3 H 1.073511 1.825115 0.000000 4 C 4.564997 5.213043 5.001476 0.000000 5 H 5.375698 6.122469 5.690956 1.073516 0.000000 6 H 4.416630 4.976023 4.781720 1.074461 1.825335 7 C 1.316447 2.094928 2.091255 3.613827 4.393699 8 H 2.072222 3.043110 2.415370 3.259302 3.824949 9 C 4.174292 4.732708 4.832195 1.316392 2.092491 10 H 4.763350 5.368155 5.421154 2.074090 2.418594 11 C 2.501738 2.760137 3.483389 3.557481 4.439167 12 H 2.635696 2.453290 3.705149 4.458580 5.407957 13 H 3.252407 3.592933 4.149870 3.944043 4.662735 14 C 3.487840 3.740354 4.373290 2.504214 3.486105 15 H 4.378630 4.465120 5.335361 3.213076 4.114463 16 H 3.365759 3.484826 4.190057 2.631439 3.702408 6 7 8 9 10 6 H 0.000000 7 C 3.732746 0.000000 8 H 3.536915 1.075130 0.000000 9 C 2.091670 3.032216 2.861259 0.000000 10 H 3.042655 3.495770 3.182412 1.077314 0.000000 11 C 3.838558 1.508895 2.200186 2.539869 2.885757 12 H 4.592044 2.137481 3.068821 3.462440 3.848657 13 H 4.467021 2.139149 2.497105 2.768403 2.687339 14 C 2.759649 2.527270 2.918122 1.509107 2.200025 15 H 3.532618 3.452295 3.896909 2.131984 2.518286 16 H 2.440030 2.752037 3.262762 2.137625 3.073748 11 12 13 14 15 11 C 0.000000 12 H 1.084421 0.000000 13 H 1.086483 1.752647 0.000000 14 C 1.553780 2.165248 2.166216 0.000000 15 H 2.161722 2.450062 2.487557 1.086725 0.000000 16 H 2.161448 2.488167 3.050267 1.083524 1.755565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3777744 2.0737521 1.7479468 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7613647578 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) = -231.692209167 A.U. after 10 cycles Convg = 0.2533D-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= 1.67D+01 1.87D+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= 3.79D-01 9.22D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 2.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 8.16D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439489 -0.000617991 -0.000213235 2 1 0.000112988 0.000090452 -0.000406595 3 1 -0.000064832 -0.000065210 0.000041785 4 6 0.000313404 -0.000178656 -0.000258761 5 1 0.000015783 -0.000051986 0.000003108 6 1 0.000030933 -0.000017152 -0.000095698 7 6 -0.000270022 0.000611998 0.000489584 8 1 -0.000157172 -0.000098013 0.000406579 9 6 0.000274905 -0.000217055 0.000012989 10 1 0.000018112 -0.000018942 0.000076031 11 6 0.000077001 0.000276830 -0.000088402 12 1 0.000025706 0.000037910 -0.000062842 13 1 0.000012231 0.000078718 0.000027459 14 6 0.000062228 0.000113941 0.000061963 15 1 -0.000023966 0.000034654 0.000018038 16 1 0.000012191 0.000020503 -0.000012003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617991 RMS 0.000212651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 19.75589 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378935 0.802426 0.366288 2 1 0 -2.861087 0.225095 1.134941 3 1 0 -2.772679 1.786038 0.193359 4 6 0 2.189587 0.987884 -0.112913 5 1 0 2.864299 1.469201 -0.795201 6 1 0 1.990501 1.506190 0.806951 7 6 0 -1.363369 0.330855 -0.326151 8 1 0 -0.901651 0.941849 -1.080804 9 6 0 1.636243 -0.174872 -0.386290 10 1 0 1.856382 -0.665491 -1.319750 11 6 0 -0.740211 -1.026334 -0.111585 12 1 0 -1.368675 -1.622150 0.541102 13 1 0 -0.658791 -1.550794 -1.059717 14 6 0 0.674179 -0.903462 0.519790 15 1 0 1.053268 -1.902449 0.717816 16 1 0 0.590116 -0.383910 1.466901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075458 0.000000 3 H 1.073514 1.825085 0.000000 4 C 4.597328 5.258165 5.035369 0.000000 5 H 5.411575 6.168735 5.731768 1.073507 0.000000 6 H 4.447633 5.028587 4.810686 1.074443 1.825316 7 C 1.316520 2.095026 2.091317 3.619483 4.403296 8 H 2.072651 3.043460 2.415966 3.239550 3.813404 9 C 4.200374 4.764462 4.860016 1.316406 2.092440 10 H 4.789093 5.391954 5.452311 2.073916 2.418255 11 C 2.501628 2.760075 3.483297 3.555390 4.437062 12 H 2.632443 2.447908 3.702418 4.461081 5.409272 13 H 3.245001 3.580561 4.144053 3.931231 4.647849 14 C 3.500732 3.761670 4.384154 2.504788 3.486453 15 H 4.384055 4.474664 5.340212 3.214865 4.115468 16 H 3.381420 3.520211 4.199878 2.633617 3.704461 6 7 8 9 10 6 H 0.000000 7 C 3.730117 0.000000 8 H 3.499521 1.075173 0.000000 9 C 2.091720 3.042540 2.858378 0.000000 10 H 3.042539 3.513792 3.201153 1.077273 0.000000 11 C 3.835906 1.508750 2.199817 2.539289 2.886549 12 H 4.597962 2.136910 3.069655 3.461821 3.844341 13 H 4.455149 2.138961 2.504535 2.759320 2.679080 14 C 2.760723 2.527995 2.906942 1.509103 2.199577 15 H 3.536265 3.452195 3.891886 2.131533 2.515299 16 H 2.443173 2.746275 3.236326 2.138316 3.073783 11 12 13 14 15 11 C 0.000000 12 H 1.084418 0.000000 13 H 1.086574 1.752612 0.000000 14 C 1.553780 2.165692 2.165800 0.000000 15 H 2.161493 2.444505 2.492876 1.086691 0.000000 16 H 2.161965 2.495436 3.050440 1.083522 1.755448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4555633 2.0548356 1.7363685 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6275755769 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) = -231.692322223 A.U. after 10 cycles Convg = 0.2143D-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= 1.67D+01 1.85D+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= 3.76D-01 9.36D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 2.50D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 8.37D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327167 -0.000576395 -0.000237665 2 1 0.000142101 0.000115267 -0.000401647 3 1 -0.000058491 -0.000058339 0.000033348 4 6 0.000302906 -0.000168046 -0.000210475 5 1 0.000014894 -0.000044803 0.000000517 6 1 0.000032897 -0.000012510 -0.000062440 7 6 -0.000303339 0.000560815 0.000465719 8 1 -0.000178315 -0.000121743 0.000396019 9 6 0.000209850 -0.000158068 -0.000005675 10 1 0.000010308 -0.000016834 0.000044979 11 6 0.000063500 0.000235376 -0.000049111 12 1 0.000022484 0.000034386 -0.000050329 13 1 0.000007582 0.000066422 0.000028599 14 6 0.000064711 0.000100955 0.000043498 15 1 -0.000016663 0.000027568 0.000012836 16 1 0.000012741 0.000015949 -0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576395 RMS 0.000196734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 20.04640 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400694 0.791232 0.360841 2 1 0 -2.898967 0.195068 1.104404 3 1 0 -2.796984 1.775429 0.197291 4 6 0 2.201099 0.981809 -0.120051 5 1 0 2.879223 1.455466 -0.804301 6 1 0 2.002889 1.507063 0.796047 7 6 0 -1.363461 0.340891 -0.313490 8 1 0 -0.886164 0.969837 -1.043359 9 6 0 1.643119 -0.180312 -0.386707 10 1 0 1.862971 -0.677914 -1.316500 11 6 0 -0.737963 -1.017062 -0.111834 12 1 0 -1.366685 -1.620348 0.533698 13 1 0 -0.654801 -1.531694 -1.065297 14 6 0 0.675983 -0.899474 0.521510 15 1 0 1.049283 -1.899867 0.723258 16 1 0 0.593917 -0.376453 1.466892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075442 0.000000 3 H 1.073516 1.825047 0.000000 4 C 4.630775 5.303671 5.070638 0.000000 5 H 5.447594 6.214438 5.772771 1.073499 0.000000 6 H 4.482562 5.083759 4.844513 1.074436 1.825304 7 C 1.316579 2.095105 2.091359 3.626884 4.414017 8 H 2.073036 3.043769 2.416490 3.222396 3.804093 9 C 4.225536 4.795296 4.886767 1.316425 2.092393 10 H 4.811517 5.412848 5.479565 2.073766 2.417938 11 C 2.501604 2.760150 3.483264 3.554384 4.435870 12 H 2.629596 2.443221 3.700030 4.464045 5.410971 13 H 3.236973 3.567294 4.137648 3.920122 4.634713 14 C 3.514292 3.783921 4.395648 2.505355 3.486801 15 H 4.390410 4.485833 5.345859 3.215884 4.115868 16 H 3.399196 3.557846 4.211969 2.635583 3.706328 6 7 8 9 10 6 H 0.000000 7 C 3.731400 0.000000 8 H 3.466793 1.075218 0.000000 9 C 2.091788 3.052301 2.855049 0.000000 10 H 3.042459 3.529002 3.216742 1.077246 0.000000 11 C 3.835066 1.508625 2.199425 2.538752 2.886365 12 H 4.604732 2.136398 3.070353 3.461180 3.839543 13 H 4.445443 2.138688 2.512302 2.750846 2.670434 14 C 2.761787 2.528847 2.895417 1.509107 2.199162 15 H 3.538621 3.452126 3.886140 2.131087 2.513140 16 H 2.445991 2.741472 3.210061 2.138954 3.073866 11 12 13 14 15 11 C 0.000000 12 H 1.084415 0.000000 13 H 1.086670 1.752547 0.000000 14 C 1.553769 2.166172 2.165328 0.000000 15 H 2.161243 2.439460 2.497675 1.086665 0.000000 16 H 2.162559 2.502415 3.050550 1.083527 1.755317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5362010 2.0356149 1.7244946 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4874712958 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) = -231.692418834 A.U. after 10 cycles Convg = 0.2315D-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= 1.66D+01 1.87D+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= 3.72D-01 9.46D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 8.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 2.47D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 8.65D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.50 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 -0.000216252 -0.000530067 -0.000246731 2 1 0.000167004 0.000135574 -0.000386798 3 1 -0.000051314 -0.000051676 0.000026285 4 6 0.000282422 -0.000157090 -0.000166102 5 1 0.000013379 -0.000038457 -0.000000788 6 1 0.000033323 -0.000010471 -0.000039160 7 6 -0.000331506 0.000506031 0.000431279 8 1 -0.000194932 -0.000140676 0.000376595 9 6 0.000156424 -0.000104526 -0.000018928 10 1 0.000004022 -0.000013095 0.000023702 11 6 0.000050809 0.000193851 -0.000020968 12 1 0.000019702 0.000030722 -0.000040198 13 1 0.000003901 0.000055139 0.000029032 14 6 0.000061789 0.000090534 0.000029964 15 1 -0.000011044 0.000022083 0.000009099 16 1 0.000012273 0.000012125 -0.000006284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530067 RMS 0.000181223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 20.33692 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422421 0.780079 0.354412 2 1 0 -2.936138 0.165845 1.072277 3 1 0 -2.821463 1.764582 0.199627 4 6 0 2.213804 0.975333 -0.126471 5 1 0 2.894539 1.441944 -0.812955 6 1 0 2.019068 1.505715 0.787421 7 6 0 -1.364050 0.350421 -0.300377 8 1 0 -0.871898 0.996584 -1.004971 9 6 0 1.649106 -0.184755 -0.387904 10 1 0 1.866115 -0.687542 -1.315559 11 6 0 -0.735941 -1.008005 -0.111148 12 1 0 -1.364407 -1.618378 0.527930 13 1 0 -0.651753 -1.513295 -1.069618 14 6 0 0.678060 -0.895351 0.522898 15 1 0 1.046198 -1.897057 0.727503 16 1 0 0.598760 -0.369404 1.466904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075416 0.000000 3 H 1.073517 1.825001 0.000000 4 C 4.665186 5.349222 5.107169 0.000000 5 H 5.483691 6.259338 5.813957 1.073492 0.000000 6 H 4.521158 5.141057 4.882956 1.074442 1.825299 7 C 1.316626 2.095163 2.091389 3.636180 4.426030 8 H 2.073383 3.044039 2.416957 3.208391 3.797533 9 C 4.249620 4.824885 4.912341 1.316448 2.092348 10 H 4.830555 5.430623 5.502917 2.073638 2.417639 11 C 2.501641 2.760305 3.483278 3.554555 4.435669 12 H 2.627184 2.439283 3.698001 4.467569 5.413147 13 H 3.228419 3.553257 4.130751 3.910782 4.623364 14 C 3.528234 3.806623 4.407540 2.505923 3.487152 15 H 4.397451 4.498159 5.352108 3.216085 4.115617 16 H 3.418551 3.596905 4.225851 2.637334 3.708010 6 7 8 9 10 6 H 0.000000 7 C 3.736777 0.000000 8 H 3.439414 1.075264 0.000000 9 C 2.091876 3.061566 2.851630 0.000000 10 H 3.042416 3.541459 3.229468 1.077234 0.000000 11 C 3.836181 1.508526 2.199041 2.538264 2.885134 12 H 4.612504 2.135945 3.070892 3.460533 3.834212 13 H 4.438051 2.138348 2.520344 2.742938 2.661206 14 C 2.762859 2.529811 2.883777 1.509118 2.198769 15 H 3.539622 3.452100 3.879912 2.130636 2.511831 16 H 2.448478 2.737527 3.184168 2.139541 3.074005 11 12 13 14 15 11 C 0.000000 12 H 1.084411 0.000000 13 H 1.086770 1.752449 0.000000 14 C 1.553739 2.166671 2.164802 0.000000 15 H 2.160965 2.434853 2.501990 1.086648 0.000000 16 H 2.163213 2.509110 3.050609 1.083539 1.755175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6194429 2.0161463 1.7124189 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3414230996 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) = -231.692499429 A.U. after 10 cycles Convg = 0.2604D-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= 1.66D+01 1.91D+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= 3.68D-01 9.53D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-05 8.57D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 2.90D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 8.88D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108188 -0.000478570 -0.000241904 2 1 0.000186975 0.000151211 -0.000363385 3 1 -0.000043290 -0.000045136 0.000020449 4 6 0.000249669 -0.000146020 -0.000125609 5 1 0.000011079 -0.000032559 -0.000000945 6 1 0.000032144 -0.000011553 -0.000025595 7 6 -0.000352154 0.000448741 0.000387016 8 1 -0.000206357 -0.000154650 0.000349689 9 6 0.000114580 -0.000055632 -0.000026753 10 1 -0.000000880 -0.000007121 0.000011975 11 6 0.000039040 0.000152725 -0.000002389 12 1 0.000017239 0.000027059 -0.000031998 13 1 0.000001016 0.000044647 0.000028736 14 6 0.000054895 0.000080398 0.000019988 15 1 -0.000006813 0.000017662 0.000006404 16 1 0.000011045 0.000008799 -0.000005677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478570 RMS 0.000165656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.62745 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443957 0.768987 0.347152 2 1 0 -2.972198 0.137525 1.039007 3 1 0 -2.845999 1.753515 0.200501 4 6 0 2.227707 0.968456 -0.132160 5 1 0 2.910326 1.428570 -0.821142 6 1 0 2.038957 1.502201 0.781048 7 6 0 -1.365213 0.359369 -0.286978 8 1 0 -0.859148 1.021936 -0.966094 9 6 0 1.654210 -0.188180 -0.389842 10 1 0 1.865908 -0.694413 -1.316855 11 6 0 -0.734161 -0.999216 -0.109614 12 1 0 -1.361866 -1.616317 0.523717 13 1 0 -0.649577 -1.495705 -1.072751 14 6 0 0.680329 -0.891009 0.523984 15 1 0 1.043964 -1.893910 0.730748 16 1 0 0.604427 -0.362568 1.466895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075382 0.000000 3 H 1.073517 1.824950 0.000000 4 C 4.700422 5.394542 5.144849 0.000000 5 H 5.519811 6.303257 5.855307 1.073486 0.000000 6 H 4.563155 5.200054 4.925747 1.074457 1.825299 7 C 1.316661 2.095197 2.091412 3.647469 4.439455 8 H 2.073696 3.044271 2.417380 3.197965 3.794114 9 C 4.272505 4.852972 4.936655 1.316475 2.092302 10 H 4.846174 5.445134 5.522390 2.073532 2.417353 11 C 2.501716 2.760493 3.483326 3.555967 4.436519 12 H 2.625218 2.436115 3.696334 4.471717 5.415866 13 H 3.219434 3.538577 4.123454 3.903276 4.613849 14 C 3.542318 3.829371 4.419631 2.506494 3.487506 15 H 4.404970 4.511243 5.358795 3.215430 4.114674 16 H 3.439024 3.636678 4.241108 2.638870 3.709509 6 7 8 9 10 6 H 0.000000 7 C 3.746348 0.000000 8 H 3.417919 1.075311 0.000000 9 C 2.091985 3.070392 2.848406 0.000000 10 H 3.042409 3.551233 3.239571 1.077237 0.000000 11 C 3.839342 1.508456 2.198689 2.537838 2.882828 12 H 4.621360 2.135550 3.071260 3.459895 3.828334 13 H 4.433083 2.137960 2.528598 2.735584 2.651287 14 C 2.763948 2.530879 2.872225 1.509136 2.198394 15 H 3.539224 3.452125 3.873405 2.130172 2.511386 16 H 2.450638 2.734364 3.158851 2.140077 3.074202 11 12 13 14 15 11 C 0.000000 12 H 1.084405 0.000000 13 H 1.086871 1.752316 0.000000 14 C 1.553685 2.167171 2.164225 0.000000 15 H 2.160651 2.430625 2.505845 1.086642 0.000000 16 H 2.163913 2.515508 3.050627 1.083555 1.755025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7050770 1.9964813 1.7002238 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1897788963 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) = -231.692564081 A.U. after 10 cycles Convg = 0.2863D-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= 1.65D+01 1.95D+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= 3.63D-01 9.53D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-03 1.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-05 8.34D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 2.53D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 9.07D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003915 -0.000421910 -0.000224803 2 1 0.000201614 0.000162183 -0.000332972 3 1 -0.000034455 -0.000038586 0.000015718 4 6 0.000203015 -0.000134855 -0.000089116 5 1 0.000007940 -0.000026807 -0.000000197 6 1 0.000029138 -0.000015755 -0.000020961 7 6 -0.000363564 0.000390161 0.000334023 8 1 -0.000212288 -0.000163712 0.000316880 9 6 0.000084050 -0.000010901 -0.000029137 10 1 -0.000004339 0.000001201 0.000009053 11 6 0.000028346 0.000112342 0.000007906 12 1 0.000014967 0.000023442 -0.000025361 13 1 -0.000001168 0.000034772 0.000027664 14 6 0.000045154 0.000068794 0.000012691 15 1 -0.000003728 0.000013872 0.000004448 16 1 0.000009230 0.000005758 -0.000005835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421910 RMS 0.000149968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 20.91797 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465166 0.757981 0.339214 2 1 0 -3.006816 0.110206 1.005068 3 1 0 -2.870484 1.742247 0.200025 4 6 0 2.242813 0.961168 -0.137102 5 1 0 2.926663 1.415286 -0.828827 6 1 0 2.062491 1.496524 0.776893 7 6 0 -1.367014 0.367667 -0.273467 8 1 0 -0.848152 1.045750 -0.927213 9 6 0 1.658432 -0.190556 -0.392483 10 1 0 1.862428 -0.698509 -1.320301 11 6 0 -0.732643 -0.990747 -0.107300 12 1 0 -1.359084 -1.614210 0.521021 13 1 0 -0.648230 -1.479054 -1.074738 14 6 0 0.682719 -0.886376 0.524786 15 1 0 1.042542 -1.890328 0.733140 16 1 0 0.610730 -0.355791 1.466824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075340 0.000000 3 H 1.073516 1.824894 0.000000 4 C 4.736373 5.439420 5.183585 0.000000 5 H 5.555915 6.346068 5.896809 1.073480 0.000000 6 H 4.608328 5.260400 4.972665 1.074481 1.825303 7 C 1.316686 2.095206 2.091432 3.660832 4.454390 8 H 2.073978 3.044467 2.417768 3.191472 3.794136 9 C 4.294085 4.879359 4.959624 1.316506 2.092256 10 H 4.858335 5.456271 5.537972 2.073447 2.417079 11 C 2.501811 2.760674 3.483399 3.558680 4.438482 12 H 2.623693 2.433708 3.695020 4.476535 5.419185 13 H 3.210116 3.523388 4.115849 3.897688 4.606250 14 C 3.556336 3.851819 4.431747 2.507071 3.487865 15 H 4.412792 4.524752 5.365779 3.213876 4.112996 16 H 3.460221 3.676549 4.257393 2.640200 3.710833 6 7 8 9 10 6 H 0.000000 7 C 3.760196 0.000000 8 H 3.402795 1.075359 0.000000 9 C 2.092114 3.078815 2.845584 0.000000 10 H 3.042437 3.558354 3.247183 1.077255 0.000000 11 C 3.844618 1.508419 2.198390 2.537494 2.879439 12 H 4.631340 2.135208 3.071453 3.459290 3.821926 13 H 4.430644 2.137537 2.536999 2.728807 2.640635 14 C 2.765057 2.532042 2.860940 1.509160 2.198035 15 H 3.537369 3.452211 3.866788 2.129688 2.511825 16 H 2.452486 2.731937 3.134337 2.140562 3.074455 11 12 13 14 15 11 C 0.000000 12 H 1.084399 0.000000 13 H 1.086971 1.752149 0.000000 14 C 1.553601 2.167652 2.163601 0.000000 15 H 2.160294 2.426735 2.509238 1.086648 0.000000 16 H 2.164645 2.521573 3.050612 1.083576 1.754867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7929413 1.9766599 1.6879780 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0328153333 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) = -231.692612594 A.U. after 10 cycles Convg = 0.3081D-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= 1.64D+01 1.98D+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= 3.62D-01 9.41D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 8.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 2.61D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 1.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-15 9.21D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095586 -0.000360146 -0.000197028 2 1 0.000210443 0.000168304 -0.000296826 3 1 -0.000024853 -0.000031882 0.000011982 4 6 0.000141136 -0.000123605 -0.000056872 5 1 0.000003955 -0.000020991 0.000001188 6 1 0.000023980 -0.000022905 -0.000024529 7 6 -0.000364258 0.000331337 0.000273686 8 1 -0.000212362 -0.000167732 0.000279423 9 6 0.000064758 0.000029938 -0.000026054 10 1 -0.000006151 0.000011769 0.000014206 11 6 0.000018951 0.000073051 0.000010909 12 1 0.000012769 0.000019851 -0.000020010 13 1 -0.000002687 0.000025404 0.000025718 14 6 0.000033398 0.000054396 0.000007583 15 1 -0.000001612 0.000010383 0.000003024 16 1 0.000006946 0.000002829 -0.000006400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364258 RMS 0.000134475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 21.20848 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001384 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00112 0.29071 3 -0.00425 0.58131 4 -0.00887 0.87192 5 -0.01444 1.16252 6 -0.02047 1.45310 7 -0.02661 1.74370 8 -0.03259 2.03430 9 -0.03823 2.32488 10 -0.04336 2.61543 11 -0.04791 2.90589 12 -0.05184 3.19622 13 -0.05521 3.48647 14 -0.05810 3.77679 15 -0.06061 4.06726 16 -0.06281 4.35782 17 -0.06474 4.64845 18 -0.06644 4.93910 19 -0.06793 5.22977 20 -0.06924 5.52044 21 -0.07039 5.81110 22 -0.07141 6.10174 23 -0.07231 6.39237 24 -0.07312 6.68299 25 -0.07385 6.97360 26 -0.07451 7.26422 27 -0.07511 7.55486 28 -0.07567 7.84552 29 -0.07619 8.13619 30 -0.07668 8.42687 31 -0.07712 8.71756 32 -0.07753 9.00824 33 -0.07791 9.29892 34 -0.07826 9.58960 35 -0.07857 9.88028 36 -0.07885 10.17095 37 -0.07911 10.46162 38 -0.07933 10.75227 39 -0.07953 11.04287 40 -0.07970 11.33328 41 -0.07986 11.62304 42 -0.08001 11.91183 43 -0.08018 12.20093 44 -0.08039 12.49094 45 -0.08065 12.78139 46 -0.08097 13.07197 47 -0.08133 13.36261 48 -0.08174 13.65326 49 -0.08219 13.94393 50 -0.08266 14.23459 51 -0.08316 14.52526 52 -0.08367 14.81592 53 -0.08419 15.10659 54 -0.08471 15.39725 55 -0.08521 15.68792 56 -0.08570 15.97857 57 -0.08616 16.26922 58 -0.08660 16.55986 59 -0.08701 16.85049 60 -0.08738 17.14110 61 -0.08772 17.43170 62 -0.08803 17.72228 63 -0.08830 18.01283 64 -0.08855 18.30337 65 -0.08877 18.59388 66 -0.08896 18.88438 67 -0.08913 19.17488 68 -0.08928 19.46538 69 -0.08941 19.75589 70 -0.08952 20.04640 71 -0.08962 20.33692 72 -0.08970 20.62745 73 -0.08976 20.91797 74 -0.08981 21.20848 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465166 0.757981 0.339214 2 1 0 -3.006816 0.110206 1.005068 3 1 0 -2.870484 1.742247 0.200025 4 6 0 2.242813 0.961168 -0.137102 5 1 0 2.926663 1.415286 -0.828827 6 1 0 2.062491 1.496524 0.776893 7 6 0 -1.367014 0.367667 -0.273467 8 1 0 -0.848152 1.045750 -0.927213 9 6 0 1.658432 -0.190556 -0.392483 10 1 0 1.862428 -0.698509 -1.320301 11 6 0 -0.732643 -0.990747 -0.107300 12 1 0 -1.359084 -1.614210 0.521021 13 1 0 -0.648230 -1.479054 -1.074738 14 6 0 0.682719 -0.886376 0.524786 15 1 0 1.042542 -1.890328 0.733140 16 1 0 0.610730 -0.355791 1.466824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075340 0.000000 3 H 1.073516 1.824894 0.000000 4 C 4.736373 5.439420 5.183585 0.000000 5 H 5.555915 6.346068 5.896809 1.073480 0.000000 6 H 4.608328 5.260400 4.972665 1.074481 1.825303 7 C 1.316686 2.095206 2.091432 3.660832 4.454390 8 H 2.073978 3.044467 2.417768 3.191472 3.794136 9 C 4.294085 4.879359 4.959624 1.316506 2.092256 10 H 4.858335 5.456271 5.537972 2.073447 2.417079 11 C 2.501811 2.760674 3.483399 3.558680 4.438482 12 H 2.623693 2.433708 3.695020 4.476535 5.419185 13 H 3.210116 3.523388 4.115849 3.897688 4.606250 14 C 3.556336 3.851819 4.431747 2.507071 3.487865 15 H 4.412792 4.524752 5.365779 3.213876 4.112996 16 H 3.460221 3.676549 4.257393 2.640200 3.710833 6 7 8 9 10 6 H 0.000000 7 C 3.760196 0.000000 8 H 3.402795 1.075359 0.000000 9 C 2.092114 3.078815 2.845584 0.000000 10 H 3.042437 3.558354 3.247183 1.077255 0.000000 11 C 3.844618 1.508419 2.198390 2.537494 2.879439 12 H 4.631340 2.135208 3.071453 3.459290 3.821926 13 H 4.430644 2.137537 2.536999 2.728807 2.640635 14 C 2.765057 2.532042 2.860940 1.509160 2.198035 15 H 3.537369 3.452211 3.866788 2.129688 2.511825 16 H 2.452486 2.731937 3.134337 2.140562 3.074455 11 12 13 14 15 11 C 0.000000 12 H 1.084399 0.000000 13 H 1.086971 1.752149 0.000000 14 C 1.553601 2.167652 2.163601 0.000000 15 H 2.160294 2.426735 2.509238 1.086648 0.000000 16 H 2.164645 2.521573 3.050612 1.083576 1.754867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7929413 1.9766599 1.6879780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17319 -11.16846 -11.16826 -11.16781 -11.15849 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04954 -0.97669 -0.86568 Alpha occ. eigenvalues -- -0.76646 -0.74682 -0.65348 -0.63733 -0.59993 Alpha occ. eigenvalues -- -0.59627 -0.54881 -0.52210 -0.50760 -0.47379 Alpha occ. eigenvalues -- -0.46443 -0.36952 -0.35244 Alpha virt. eigenvalues -- 0.18486 0.19559 0.29143 0.30096 0.30553 Alpha virt. eigenvalues -- 0.31029 0.33363 0.36057 0.36347 0.37431 Alpha virt. eigenvalues -- 0.38096 0.38872 0.43636 0.50426 0.52540 Alpha virt. eigenvalues -- 0.59897 0.60608 0.86494 0.87543 0.94218 Alpha virt. eigenvalues -- 0.94838 0.96896 1.01333 1.02912 1.04111 Alpha virt. eigenvalues -- 1.09030 1.10090 1.11536 1.11932 1.14168 Alpha virt. eigenvalues -- 1.17362 1.19457 1.29440 1.31545 1.34775 Alpha virt. eigenvalues -- 1.34895 1.38393 1.39932 1.40446 1.43534 Alpha virt. eigenvalues -- 1.44720 1.53190 1.59821 1.64018 1.65507 Alpha virt. eigenvalues -- 1.74181 1.76922 2.00728 2.08891 2.33333 Alpha virt. eigenvalues -- 2.48617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196535 0.399696 0.396730 0.000062 0.000000 0.000007 2 H 0.399696 0.472738 -0.021985 -0.000001 0.000000 0.000000 3 H 0.396730 -0.021985 0.467822 0.000001 0.000000 0.000000 4 C 0.000062 -0.000001 0.000001 5.195447 0.395943 0.399429 5 H 0.000000 0.000000 0.000000 0.395943 0.466673 -0.021378 6 H 0.000007 0.000000 0.000000 0.399429 -0.021378 0.464637 7 C 0.543793 -0.054722 -0.051681 0.000199 0.000004 0.000090 8 H -0.039213 0.002189 -0.001952 0.001573 0.000034 0.000040 9 C 0.000187 -0.000002 0.000001 0.541810 -0.051582 -0.054317 10 H 0.000001 0.000000 0.000000 -0.041090 -0.002088 0.002295 11 C -0.080825 -0.001864 0.002661 0.000487 -0.000072 0.000002 12 H 0.001851 0.002380 0.000056 -0.000049 0.000001 -0.000001 13 H 0.000996 0.000071 -0.000064 0.000176 0.000001 0.000006 14 C 0.000418 0.000020 -0.000070 -0.079365 0.002585 -0.001819 15 H -0.000026 -0.000002 0.000001 0.001182 -0.000062 0.000054 16 H 0.001049 0.000059 -0.000012 0.001795 0.000056 0.002255 7 8 9 10 11 12 1 C 0.543793 -0.039213 0.000187 0.000001 -0.080825 0.001851 2 H -0.054722 0.002189 -0.000002 0.000000 -0.001864 0.002380 3 H -0.051681 -0.001952 0.000001 0.000000 0.002661 0.000056 4 C 0.000199 0.001573 0.541810 -0.041090 0.000487 -0.000049 5 H 0.000004 0.000034 -0.051582 -0.002088 -0.000072 0.000001 6 H 0.000090 0.000040 -0.054317 0.002295 0.000002 -0.000001 7 C 5.290581 0.395390 -0.000746 0.000151 0.266633 -0.050309 8 H 0.395390 0.442232 0.004078 0.000067 -0.039345 0.002169 9 C -0.000746 0.004078 5.289747 0.397858 -0.091300 0.003550 10 H 0.000151 0.000067 0.397858 0.460514 0.000131 -0.000039 11 C 0.266633 -0.039345 -0.091300 0.000131 5.462431 0.393745 12 H -0.050309 0.002169 0.003550 -0.000039 0.393745 0.491850 13 H -0.047853 -0.000260 -0.001292 0.001842 0.384013 -0.023269 14 C -0.091935 -0.001388 0.270570 -0.040463 0.248764 -0.037740 15 H 0.004135 0.000011 -0.048388 -0.000744 -0.044775 -0.002077 16 H -0.000298 0.000294 -0.048941 0.002209 -0.041724 -0.000864 13 14 15 16 1 C 0.000996 0.000418 -0.000026 0.001049 2 H 0.000071 0.000020 -0.000002 0.000059 3 H -0.000064 -0.000070 0.000001 -0.000012 4 C 0.000176 -0.079365 0.001182 0.001795 5 H 0.000001 0.002585 -0.000062 0.000056 6 H 0.000006 -0.001819 0.000054 0.002255 7 C -0.047853 -0.091935 0.004135 -0.000298 8 H -0.000260 -0.001388 0.000011 0.000294 9 C -0.001292 0.270570 -0.048388 -0.048941 10 H 0.001842 -0.040463 -0.000744 0.002209 11 C 0.384013 0.248764 -0.044775 -0.041724 12 H -0.023269 -0.037740 -0.002077 -0.000864 13 H 0.513916 -0.048344 -0.000532 0.003157 14 C -0.048344 5.455346 0.386549 0.388844 15 H -0.000532 0.386549 0.504544 -0.021915 16 H 0.003157 0.388844 -0.021915 0.489741 Mulliken atomic charges: 1 1 C -0.421260 2 H 0.201422 3 H 0.208493 4 C -0.417601 5 H 0.209885 6 H 0.208701 7 C -0.203433 8 H 0.234082 9 C -0.211234 10 H 0.219354 11 C -0.458962 12 H 0.218745 13 H 0.217437 14 C -0.451971 15 H 0.222046 16 H 0.224296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011344 4 C 0.000985 7 C 0.030650 9 C 0.008120 11 C -0.022781 14 C -0.005630 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.130258 2 H 0.032028 3 H 0.030775 4 C -0.135809 5 H 0.033835 6 H 0.039269 7 C 0.001491 8 H 0.030234 9 C 0.019257 10 H 0.013593 11 C 0.098937 12 H -0.034321 13 H -0.024815 14 C 0.085269 15 H -0.042678 16 H -0.016807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067455 2 H 0.000000 3 H 0.000000 4 C -0.062705 5 H 0.000000 6 H 0.000000 7 C 0.031725 8 H 0.000000 9 C 0.032850 10 H 0.000000 11 C 0.039801 12 H 0.000000 13 H 0.000000 14 C 0.025784 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 762.8969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1468 Y= -0.2976 Z= -0.0360 Tot= 0.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5646 YY= -37.4309 ZZ= -38.7125 XY= 0.5733 XZ= -2.2022 YZ= -0.0628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6620 YY= 1.4718 ZZ= 0.1901 XY= 0.5733 XZ= -2.2022 YZ= -0.0628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1048 YYY= 0.8116 ZZZ= -1.2780 XYY= 0.3474 XXY= 5.4722 XXZ= 1.4000 XZZ= 2.8776 YZZ= -0.9521 YYZ= -0.4560 XYZ= 1.6092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.9039 YYYY= -217.1211 ZZZZ= -97.2814 XXXY= 11.1233 XXXZ= -4.8322 YYYX= 1.3149 YYYZ= 4.3569 ZZZX= 22.7030 ZZZY= 7.4326 XXYY= -145.8480 XXZZ= -137.1549 YYZZ= -51.9808 XXYZ= -0.7432 YYXZ= 8.6806 ZZXY= 4.8136 N-N= 2.180328153333D+02 E-N=-9.742880166810D+02 KE= 2.312794047548D+02 Exact polarizability: 65.385 3.608 60.184 -12.131 2.277 44.442 Approx polarizability: 48.774 3.083 52.266 -10.376 3.182 40.700 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095586 -0.000360146 -0.000197028 2 1 0.000210443 0.000168304 -0.000296826 3 1 -0.000024853 -0.000031882 0.000011982 4 6 0.000141136 -0.000123605 -0.000056872 5 1 0.000003955 -0.000020991 0.000001188 6 1 0.000023980 -0.000022905 -0.000024529 7 6 -0.000364258 0.000331337 0.000273686 8 1 -0.000212362 -0.000167732 0.000279423 9 6 0.000064758 0.000029938 -0.000026054 10 1 -0.000006151 0.000011769 0.000014206 11 6 0.000018951 0.000073051 0.000010909 12 1 0.000012769 0.000019851 -0.000020010 13 1 -0.000002687 0.000025404 0.000025718 14 6 0.000033398 0.000054396 0.000007583 15 1 -0.000001612 0.000010383 0.000003024 16 1 0.000006946 0.000002829 -0.000006400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364258 RMS 0.000134475 This type of calculation cannot be archived. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 9 minutes 25.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 19:28:38 2012.