Entering Link 1 = C:\G09W\l1.exe PID= 1752. 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 29-Nov-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\Boat_ts_IRC_100.chk ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------------- Boat_ts_IRC_100 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0708 1.20595 -0.17802 C 1.38974 -0.00089 0.41395 C 1.06937 -1.20685 -0.17868 C -1.0707 -1.20592 -0.17804 C -1.38982 0.00083 0.41386 C -1.06937 1.20688 -0.17869 H 1.27742 2.12309 0.34112 H 1.56665 -0.00131 1.47568 H -1.56704 0.00122 1.47554 H -1.09512 1.2811 -1.25006 H -1.27527 2.12464 0.33961 H 1.09727 1.28097 -1.24931 H 1.27518 -2.12465 0.33959 H 1.09526 -1.28102 -1.25005 H -1.09708 -1.28094 -1.24934 H -1.27741 -2.12309 0.341 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070804 1.205947 -0.178017 2 6 0 1.389742 -0.000887 0.413946 3 6 0 1.069369 -1.206850 -0.178684 4 6 0 -1.070703 -1.205921 -0.178042 5 6 0 -1.389819 0.000832 0.413856 6 6 0 -1.069371 1.206876 -0.178687 7 1 0 1.277418 2.123088 0.341116 8 1 0 1.566652 -0.001305 1.475678 9 1 0 -1.567040 0.001223 1.475540 10 1 0 -1.095118 1.281102 -1.250058 11 1 0 -1.275269 2.124645 0.339608 12 1 0 1.097272 1.280969 -1.249314 13 1 0 1.275176 -2.124649 0.339595 14 1 0 1.095256 -1.281021 -1.250053 15 1 0 -1.097077 -1.280941 -1.249343 16 1 0 -1.277407 -2.123091 0.341005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412797 1.381374 0.000000 4 C 3.225393 2.802917 2.140072 0.000000 5 C 2.803084 2.779561 2.803070 1.381460 0.000000 6 C 2.140175 2.803059 3.224946 2.412798 1.381426 7 H 1.073935 2.128190 3.376679 4.106763 3.409313 8 H 2.106663 1.076370 2.106547 3.337893 3.141367 9 H 3.338238 3.141583 3.338645 2.106628 1.076374 10 H 2.417879 3.253757 3.467384 2.708339 2.120036 11 H 2.572159 3.409648 4.106679 3.376756 2.128196 12 H 1.074247 2.120172 2.708555 3.468770 3.254306 13 H 3.376768 2.128149 1.073930 2.571995 3.409601 14 H 2.708296 2.119990 1.074246 2.417898 3.253819 15 H 3.468726 3.254126 2.417704 1.074249 2.120111 16 H 4.106820 3.409216 2.572340 1.073935 2.128142 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338449 2.425682 0.000000 9 H 2.106595 3.725610 3.133693 0.000000 10 H 1.074248 2.978204 4.019854 3.047899 0.000000 11 H 1.073929 2.552688 3.726505 2.425777 1.808606 12 H 2.417866 1.808615 3.047971 4.020092 2.192390 13 H 4.106650 4.247738 2.425744 3.726647 4.443471 14 H 3.467429 3.762042 3.047868 4.020053 3.370788 15 H 2.708561 4.444682 4.019784 3.047917 2.562044 16 H 3.376690 4.955519 3.725336 2.425647 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977485 0.000000 13 H 4.955933 3.762249 0.000000 14 H 4.443532 2.561991 1.808608 0.000000 15 H 3.762251 3.373211 2.977273 2.192334 0.000000 16 H 4.247736 4.444754 2.552584 2.978268 1.808575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348514 3.7585478 2.3800956 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 228.8291026063 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) = -231.602802453 A.U. after 11 cycles Convg = 0.7058D-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. 28 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= 3.13D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52285 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37638 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48105 0.53554 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84102 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12984 1.16179 1.18648 Alpha virt. eigenvalues -- 1.25694 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37359 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46680 1.47396 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84857 1.86650 1.97388 2.11063 2.63470 Alpha virt. eigenvalues -- 2.69562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342050 0.439249 -0.105794 -0.020004 -0.032979 0.081193 2 C 0.439249 5.281960 0.439210 -0.032992 -0.086031 -0.032981 3 C -0.105794 0.439210 5.342089 0.081179 -0.032986 -0.020008 4 C -0.020004 -0.032992 0.081179 5.342098 0.439229 -0.105794 5 C -0.032979 -0.086031 -0.032986 0.439229 5.281976 0.439236 6 C 0.081193 -0.032981 -0.020008 -0.105794 0.439236 5.342014 7 H 0.392457 -0.044233 0.003247 0.000120 0.000417 -0.009481 8 H -0.043465 0.407755 -0.043481 0.000474 -0.000292 0.000476 9 H 0.000473 -0.000293 0.000475 -0.043471 0.407756 -0.043475 10 H -0.016276 -0.000076 0.000333 0.000910 -0.054312 0.395189 11 H -0.009491 0.000417 0.000120 0.003246 -0.044224 0.392459 12 H 0.395177 -0.054290 0.000909 0.000332 -0.000074 -0.016269 13 H 0.003246 -0.044227 0.392463 -0.009496 0.000416 0.000120 14 H 0.000908 -0.054315 0.395194 -0.016276 -0.000074 0.000333 15 H 0.000332 -0.000075 -0.016278 0.395182 -0.054295 0.000908 16 H 0.000120 0.000417 -0.009483 0.392461 -0.044235 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043465 0.000473 -0.016276 -0.009491 0.395177 2 C -0.044233 0.407755 -0.000293 -0.000076 0.000417 -0.054290 3 C 0.003247 -0.043481 0.000475 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043471 0.000910 0.003246 0.000332 5 C 0.000417 -0.000292 0.407756 -0.054312 -0.044224 -0.000074 6 C -0.009481 0.000476 -0.043475 0.395189 0.392459 -0.016269 7 H 0.468344 -0.002370 -0.000007 0.000227 -0.000080 -0.023485 8 H -0.002370 0.469756 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469760 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477445 -0.023483 -0.001573 11 H -0.000080 -0.000007 -0.002369 -0.023483 0.468323 0.000225 12 H -0.023485 0.002373 -0.000006 -0.001573 0.000225 0.477413 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044227 -0.054315 -0.000075 0.000417 3 C 0.392463 0.395194 -0.016278 -0.009483 4 C -0.009496 -0.016276 0.395182 0.392461 5 C 0.000416 -0.000074 -0.054295 -0.044235 6 C 0.000120 0.000333 0.000908 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468316 -0.023481 0.000225 -0.000081 14 H -0.023481 0.477439 -0.001573 0.000227 15 H 0.000225 -0.001573 0.477422 -0.023488 16 H -0.000081 0.000227 -0.023488 0.468354 Mulliken atomic charges: 1 1 C -0.427195 2 C -0.219495 3 C -0.427188 4 C -0.427197 5 C -0.219527 6 C -0.427167 7 H 0.214938 8 H 0.208755 9 H 0.208750 10 H 0.217606 11 H 0.214956 12 H 0.217626 13 H 0.214967 14 H 0.217608 15 H 0.217631 16 H 0.214932 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010740 3 C 0.005386 4 C 0.005367 5 C -0.010777 6 C 0.005396 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064345 2 C -0.168879 3 C 0.064422 4 C 0.064365 5 C -0.168892 6 C 0.064446 7 H 0.004906 8 H 0.022888 9 H 0.022883 10 H 0.003667 11 H 0.004948 12 H 0.003693 13 H 0.004962 14 H 0.003671 15 H 0.003686 16 H 0.004889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072944 2 C -0.145991 3 C 0.073055 4 C 0.072941 5 C -0.146009 6 C 0.073061 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7148 ZZ= -36.1430 XY= 0.0047 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7507 XY= 0.0047 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0001 ZZZ= -1.4126 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2464 XZZ= 0.0003 YZZ= 0.0001 YYZ= 1.4208 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2041 YYYY= -307.7782 ZZZZ= -89.1412 XXXY= 0.0322 XXXZ= -0.0054 YYYX= 0.0055 YYYZ= 0.0004 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -116.4733 XXZZ= -76.0033 YYZZ= -68.2319 XXYZ= 0.0001 YYXZ= -0.0004 ZZXY= 0.0062 N-N= 2.288291026063D+02 E-N=-9.960036766068D+02 KE= 2.312134716445D+02 Exact polarizability: 63.752 0.011 74.240 -0.002 0.000 50.336 Approx polarizability: 59.560 0.013 74.162 -0.002 -0.001 47.597 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 -0.000001774 -0.000065743 0.000035971 2 6 -0.000008328 0.000102835 -0.000010136 3 6 -0.000022358 -0.000045232 -0.000014672 4 6 -0.000005396 0.000012606 -0.000007988 5 6 0.000007519 -0.000008656 0.000005174 6 6 0.000016443 0.000002519 -0.000006753 7 1 -0.000004682 0.000002095 -0.000003766 8 1 0.000014226 0.000002814 -0.000001994 9 1 -0.000006569 -0.000000088 -0.000002920 10 1 -0.000004391 0.000004000 -0.000000498 11 1 0.000000045 -0.000000093 0.000003541 12 1 0.000000897 -0.000003311 0.000002406 13 1 0.000000326 -0.000000321 0.000002079 14 1 0.000004503 -0.000005247 -0.000002096 15 1 0.000001748 0.000004357 0.000000890 16 1 0.000007793 -0.000002535 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102835 RMS 0.000020605 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 1.091777 1.202761 -0.184658 2 6 0 1.389743 0.005675 0.405653 3 6 0 1.048390 -1.210011 -0.188622 4 6 0 -1.049730 -1.209106 -0.187990 5 6 0 -1.389818 0.007392 0.405557 6 6 0 -1.090349 1.203712 -0.185340 7 1 0 1.278405 2.123716 0.334561 8 1 0 1.566642 0.001535 1.467385 9 1 0 -1.567051 0.004060 1.467240 10 1 0 -1.080847 1.277782 -1.256797 11 1 0 -1.276236 2.125275 0.333056 12 1 0 1.082979 1.277661 -1.256064 13 1 0 1.274218 -2.124018 0.329556 14 1 0 1.109515 -1.284340 -1.259900 15 1 0 -1.111380 -1.284249 -1.259187 16 1 0 -1.276414 -2.122461 0.330970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367576 0.000000 3 C 2.413165 1.395556 0.000000 4 C 3.225393 2.789109 2.098120 0.000000 5 C 2.817015 2.779561 2.789261 1.395645 0.000000 6 C 2.182127 2.816988 3.224946 2.413161 1.367488 7 H 1.073581 2.122156 3.382361 4.098899 3.406359 8 H 2.097066 1.076377 2.116315 3.324353 3.141364 9 H 3.351868 3.141593 3.325113 2.116407 1.076380 10 H 2.423924 3.238180 3.444381 2.707014 2.114894 11 H 2.593559 3.406673 4.098801 3.382438 2.122165 12 H 1.074057 2.115031 2.707239 3.445756 3.238718 13 H 3.371224 2.134181 1.074669 2.550618 3.412590 14 H 2.709637 2.125261 1.075592 2.411843 3.269401 15 H 3.491953 3.269742 2.411685 1.075597 2.125380 16 H 4.114766 3.412174 2.550931 1.074674 2.134174 6 7 8 9 10 6 C 0.000000 7 H 2.593781 0.000000 8 H 3.352064 2.422813 0.000000 9 H 2.097005 3.724584 3.133695 0.000000 10 H 1.074056 2.968854 4.007390 3.046168 0.000000 11 H 1.073576 2.554642 3.725444 2.422911 1.812196 12 H 2.423896 1.812205 3.046244 4.007631 2.163826 13 H 4.114618 4.247738 2.428609 3.727714 4.431150 14 H 3.490628 3.766388 3.049677 4.032527 3.370781 15 H 2.709897 4.457054 4.032275 3.049718 2.562214 16 H 3.371146 4.955515 3.726362 2.428512 3.757779 11 12 13 14 15 11 H 0.000000 12 H 2.968105 0.000000 13 H 4.955937 3.757949 0.000000 14 H 4.455872 2.562142 1.805147 0.000000 15 H 3.766599 3.373219 2.986703 2.220895 0.000000 16 H 4.247736 4.432408 2.550633 2.987636 1.805113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5347884 3.7579503 2.3798252 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 228.8261555594 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) = -231.603911289 A.U. after 11 cycles Convg = 0.4496D-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 2.46D-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 2.09D-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= 2.17D-14 2.45D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.50 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 0.011926879 -0.001220003 0.000288442 2 6 -0.000103041 0.003655155 0.000557720 3 6 -0.012711906 -0.002316043 -0.001564117 4 6 0.012681681 -0.002271798 -0.001564602 5 6 0.000105199 0.003542861 0.000570615 6 6 -0.011911929 -0.001138738 0.000239375 7 1 0.000113391 -0.000066330 0.000033444 8 1 0.000116048 0.000140795 -0.000014536 9 1 -0.000109273 0.000137749 -0.000015821 10 1 0.000634863 -0.000182339 0.000494675 11 1 -0.000116975 -0.000068639 0.000040830 12 1 -0.000639594 -0.000189383 0.000497526 13 1 -0.000047788 0.000131695 -0.000120216 14 1 0.000685754 -0.000147154 0.000336831 15 1 -0.000681221 -0.000136770 0.000340949 16 1 0.000057916 0.000128942 -0.000121115 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711906 RMS 0.003691847 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 0.29073 # 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 1.112003 1.200316 -0.183449 2 6 0 1.389429 0.011882 0.406248 3 6 0 1.026467 -1.213578 -0.190545 4 6 0 -1.027827 -1.212656 -0.189949 5 6 0 -1.389486 0.013549 0.406153 6 6 0 -1.110583 1.201327 -0.184154 7 1 0 1.281196 2.124226 0.335761 8 1 0 1.568750 0.004199 1.467462 9 1 0 -1.569047 0.006670 1.467331 10 1 0 -1.067619 1.274656 -1.254163 11 1 0 -1.279042 2.125761 0.334356 12 1 0 1.069642 1.274418 -1.253429 13 1 0 1.273052 -2.123142 0.327650 14 1 0 1.123182 -1.287711 -1.260150 15 1 0 -1.125027 -1.287468 -1.259458 16 1 0 -1.275124 -2.121611 0.328979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355390 0.000000 3 C 2.415419 1.410552 0.000000 4 C 3.225112 2.774540 2.054294 0.000000 5 C 2.830811 2.778915 2.774657 1.410573 0.000000 6 C 2.222586 2.830798 3.224716 2.415409 1.355384 7 H 1.073226 2.116289 3.388631 4.091789 3.404769 8 H 2.089215 1.076286 2.127449 3.312093 3.142868 9 H 3.367179 3.143009 3.312741 2.127499 1.076284 10 H 2.429548 3.223142 3.421664 2.705709 2.109654 11 H 2.615659 3.405054 4.091709 3.388663 2.116316 12 H 1.073379 2.109689 2.705866 3.422850 3.223556 13 H 3.366382 2.139638 1.075471 2.528030 3.414780 14 H 2.711031 2.129956 1.076524 2.403706 3.283801 15 H 3.514423 3.284110 2.403531 1.076520 2.129988 16 H 4.122639 3.414323 2.528191 1.075472 2.139612 6 7 8 9 10 6 C 0.000000 7 H 2.615848 0.000000 8 H 3.367459 2.420320 0.000000 9 H 2.089210 3.726711 3.137798 0.000000 10 H 1.073378 2.960837 3.996466 3.043969 0.000000 11 H 1.073224 2.560239 3.727583 2.420389 1.814517 12 H 2.429418 1.814511 3.043980 3.996548 2.137261 13 H 4.122591 4.247384 2.431500 3.729946 4.418813 14 H 3.513230 3.770042 3.050809 4.045080 3.371257 15 H 2.711197 4.469261 4.044865 3.050792 2.562773 16 H 3.366347 4.956001 3.728650 2.431423 3.752869 11 12 13 14 15 11 H 0.000000 12 H 2.960096 0.000000 13 H 4.956452 3.752946 0.000000 14 H 4.468213 2.562697 1.800421 0.000000 15 H 3.770160 3.373407 2.994669 2.248209 0.000000 16 H 4.247377 4.419836 2.548176 2.995428 1.800404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5317674 3.7583670 2.3792545 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 228.8109628220 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) = -231.607029250 A.U. after 10 cycles Convg = 0.9229D-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= 9.72D-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= 7.12D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.71D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 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 0.021457445 -0.001808987 0.000608493 2 6 -0.000421274 0.005730935 0.000998989 3 6 -0.023679018 -0.003743011 -0.002379604 4 6 0.023675790 -0.003757981 -0.002404896 5 6 0.000433593 0.005729776 0.000990000 6 6 -0.021465269 -0.001784638 0.000606708 7 1 0.000400776 -0.000015965 0.000060840 8 1 0.000229787 0.000223641 -0.000006028 9 1 -0.000228313 0.000222729 -0.000006159 10 1 0.001072778 -0.000299040 0.000573918 11 1 -0.000399018 -0.000015815 0.000063204 12 1 -0.001077459 -0.000300853 0.000574912 13 1 -0.000224131 0.000179591 -0.000196174 14 1 0.001109435 -0.000270495 0.000357752 15 1 -0.001111805 -0.000267228 0.000356140 16 1 0.000226683 0.000177340 -0.000198096 ------------------------------------------------------------------- Cartesian Forces: Max 0.023679018 RMS 0.006714419 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 0.58136 # 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 1.132029 1.198579 -0.182626 2 6 0 1.388894 0.017176 0.407135 3 6 0 1.003948 -1.216949 -0.192475 4 6 0 -1.005311 -1.216045 -0.191900 5 6 0 -1.388940 0.018841 0.407033 6 6 0 -1.130615 1.199614 -0.183336 7 1 0 1.286856 2.124782 0.336494 8 1 0 1.571621 0.006326 1.467606 9 1 0 -1.571909 0.008789 1.467469 10 1 0 -1.056010 1.271757 -1.251115 11 1 0 -1.284682 2.126319 0.335110 12 1 0 1.057989 1.271509 -1.250390 13 1 0 1.269922 -2.122024 0.325837 14 1 0 1.135086 -1.290859 -1.259428 15 1 0 -1.136960 -1.290589 -1.258744 16 1 0 -1.271967 -2.120501 0.327146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345181 0.000000 3 C 2.418942 1.425054 0.000000 4 C 3.224704 2.758966 2.009260 0.000000 5 C 2.845131 2.777835 2.759076 1.425074 0.000000 6 C 2.262645 2.845126 3.224318 2.418922 1.345174 7 H 1.072990 2.111257 3.395145 4.085872 3.405855 8 H 2.082781 1.076153 2.138814 3.299808 3.144821 9 H 3.383740 3.144953 3.300438 2.138868 1.076152 10 H 2.436091 3.209567 3.399677 2.704379 2.104780 11 H 2.639933 3.406124 4.085782 3.395170 2.111280 12 H 1.072809 2.104813 2.704538 3.400813 3.209936 13 H 3.362136 2.144048 1.076360 2.503106 3.414594 14 H 2.712345 2.133730 1.077519 2.393013 3.295924 15 H 3.535859 3.296261 2.392873 1.077517 2.133756 16 H 4.129814 3.414124 2.503239 1.076362 2.144027 6 7 8 9 10 6 C 0.000000 7 H 2.640137 0.000000 8 H 3.384025 2.418338 0.000000 9 H 2.082778 3.732167 3.143531 0.000000 10 H 1.072811 2.955871 3.987130 3.041701 0.000000 11 H 1.072989 2.571539 3.733012 2.418402 1.816227 12 H 2.435931 1.816220 3.041711 3.987177 2.113998 13 H 4.129785 4.246853 2.434037 3.730911 4.406188 14 H 3.534662 3.773142 3.051224 4.056215 3.371643 15 H 2.712500 4.481565 4.056031 3.051197 2.563636 16 H 3.362103 4.956823 3.729617 2.433964 3.747661 11 12 13 14 15 11 H 0.000000 12 H 2.955100 0.000000 13 H 4.957268 3.747729 0.000000 14 H 4.480507 2.563544 1.795016 0.000000 15 H 3.773255 3.373754 2.999211 2.272046 0.000000 16 H 4.246846 4.407158 2.541891 2.999905 1.795000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5274408 3.7587815 2.3783497 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 228.7923331484 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) = -231.611651507 A.U. after 11 cycles Convg = 0.3616D-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 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 8.13D-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 9.39D-06. 25 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= 2.64D-14 3.18D-08. Inverted reduced A of dimension 316 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 0.027684142 -0.001589390 0.000483530 2 6 -0.000937427 0.006297248 0.001573172 3 6 -0.031715357 -0.004491035 -0.002901972 4 6 0.031711020 -0.004517678 -0.002931650 5 6 0.000949014 0.006294647 0.001564084 6 6 -0.027689999 -0.001556337 0.000476559 7 1 0.000890802 0.000032403 0.000030620 8 1 0.000399888 0.000218309 0.000005152 9 1 -0.000399356 0.000217353 0.000004359 10 1 0.001183831 -0.000335800 0.000638047 11 1 -0.000888391 0.000032759 0.000032526 12 1 -0.001188554 -0.000336964 0.000637752 13 1 -0.000540752 0.000210463 -0.000224807 14 1 0.001199156 -0.000344004 0.000419751 15 1 -0.001202093 -0.000341201 0.000419578 16 1 0.000544077 0.000209226 -0.000226701 ------------------------------------------------------------------- Cartesian Forces: Max 0.031715357 RMS 0.008784085 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 0.87199 # 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 1.151829 1.197517 -0.182176 2 6 0 1.388068 0.021459 0.408263 3 6 0 0.980897 -1.219997 -0.194334 4 6 0 -0.982262 -1.219113 -0.193779 5 6 0 -1.388108 0.023123 0.408154 6 6 0 -1.150418 1.198576 -0.182892 7 1 0 1.296124 2.125432 0.336631 8 1 0 1.575391 0.007731 1.467756 9 1 0 -1.575677 0.010187 1.467611 10 1 0 -1.046588 1.269315 -1.247844 11 1 0 -1.293930 2.126976 0.335262 12 1 0 1.048530 1.269059 -1.247125 13 1 0 1.264289 -2.120747 0.324234 14 1 0 1.144505 -1.293822 -1.257835 15 1 0 -1.146404 -1.293533 -1.257155 16 1 0 -1.266307 -2.119233 0.325528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336989 0.000000 3 C 2.423580 1.438793 0.000000 4 C 3.224063 2.742251 1.963160 0.000000 5 C 2.859889 2.776176 2.742357 1.438813 0.000000 6 C 2.302247 2.859892 3.223682 2.423554 1.336982 7 H 1.072851 2.107199 3.401939 4.081466 3.410267 8 H 2.077804 1.076013 2.150182 3.287466 3.147271 9 H 3.401594 3.147401 3.288082 2.150241 1.076011 10 H 2.444143 3.198028 3.378942 2.703232 2.100467 11 H 2.667090 3.410520 4.081365 3.401960 2.107221 12 H 1.072336 2.100500 2.703395 3.380038 3.198360 13 H 3.358567 2.147424 1.077299 2.475535 3.411514 14 H 2.713644 2.136625 1.078541 2.379272 3.305146 15 H 3.555669 3.305506 2.379160 1.078540 2.136646 16 H 4.135937 3.411029 2.475643 1.077301 2.147405 6 7 8 9 10 6 C 0.000000 7 H 2.667309 0.000000 8 H 3.401879 2.417042 0.000000 9 H 2.077805 3.741741 3.151069 0.000000 10 H 1.072338 2.954962 3.980056 3.039579 0.000000 11 H 1.072849 2.590055 3.742558 2.417105 1.817412 12 H 2.443959 1.817405 3.039590 3.980077 2.095118 13 H 4.135927 4.246317 2.436154 3.730093 4.393643 14 H 3.554465 3.775792 3.050991 4.065450 3.372040 15 H 2.713791 4.493932 4.065291 3.050952 2.564807 16 H 3.358538 4.958161 3.728794 2.436081 3.742463 11 12 13 14 15 11 H 0.000000 12 H 2.954165 0.000000 13 H 4.958604 3.742526 0.000000 14 H 4.492859 2.564699 1.789160 0.000000 15 H 3.775902 3.374124 2.999419 2.290910 0.000000 16 H 4.246310 4.394568 2.530597 3.000060 1.789145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5221758 3.7592289 2.3772274 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 228.7748072940 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) = -231.617215595 A.U. after 11 cycles Convg = 0.3456D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.24D-08. Inverted reduced A of dimension 315 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 0.030976857 -0.000938116 0.000112037 2 6 -0.001567894 0.005639704 0.002049196 3 6 -0.036532829 -0.004475311 -0.003045711 4 6 0.036528177 -0.004508111 -0.003076211 5 6 0.001577836 0.005636574 0.002038622 6 6 -0.030980725 -0.000901946 0.000103106 7 1 0.001520611 0.000073828 -0.000036605 8 1 0.000559742 0.000133629 0.000007360 9 1 -0.000559690 0.000132710 0.000006354 10 1 0.001039536 -0.000297854 0.000653572 11 1 -0.001517941 0.000074904 -0.000035094 12 1 -0.001044046 -0.000298988 0.000653425 13 1 -0.000958978 0.000230932 -0.000212693 14 1 0.000998802 -0.000366666 0.000498458 15 1 -0.001001758 -0.000364663 0.000498429 16 1 0.000962299 0.000229375 -0.000214245 ------------------------------------------------------------------- Cartesian Forces: Max 0.036532829 RMS 0.009936588 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 1.16261 # 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 1.171428 1.197021 -0.182058 2 6 0 1.386905 0.024731 0.409554 3 6 0 0.957543 -1.222607 -0.196058 4 6 0 -0.958911 -1.221744 -0.195522 5 6 0 -1.386938 0.026392 0.409438 6 6 0 -1.170020 1.198103 -0.182779 7 1 0 1.309558 2.126151 0.336139 8 1 0 1.579936 0.008228 1.467851 9 1 0 -1.580223 0.010677 1.467699 10 1 0 -1.039608 1.267508 -1.244522 11 1 0 -1.307343 2.127705 0.334780 12 1 0 1.041519 1.267245 -1.243806 13 1 0 1.255888 -2.119374 0.322928 14 1 0 1.151009 -1.296571 -1.255521 15 1 0 -1.152930 -1.296271 -1.254843 16 1 0 -1.257882 -2.117872 0.324212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330676 0.000000 3 C 2.429104 1.451541 0.000000 4 C 3.223190 2.724458 1.916454 0.000000 5 C 2.874974 2.773844 2.724558 1.451561 0.000000 6 C 2.341448 2.874982 3.222815 2.429071 1.330669 7 H 1.072795 2.104124 3.409007 4.078850 3.418399 8 H 2.074200 1.075883 2.161232 3.274963 3.150065 9 H 3.420627 3.150193 3.275566 2.161294 1.075881 10 H 2.454074 3.188797 3.359846 2.702460 2.096806 11 H 2.697703 3.418635 4.078737 3.409023 2.104145 12 H 1.071969 2.096839 2.702627 3.360906 3.189097 13 H 3.355685 2.149850 1.078215 2.445376 3.405338 14 H 2.714911 2.138682 1.079519 2.362406 3.311117 15 H 3.573516 3.311499 2.362318 1.079518 2.138698 16 H 4.140818 3.404839 2.445462 1.078217 2.149834 6 7 8 9 10 6 C 0.000000 7 H 2.697935 0.000000 8 H 3.420911 2.416500 0.000000 9 H 2.074204 3.755861 3.160160 0.000000 10 H 1.071972 2.958773 3.975521 3.037768 0.000000 11 H 1.072794 2.616902 3.756650 2.416564 1.818190 12 H 2.453867 1.818184 3.037779 3.975519 2.081127 13 H 4.140824 4.245885 2.437734 3.727082 4.381458 14 H 3.572303 3.778034 3.050120 4.072401 3.372451 15 H 2.715053 4.506445 4.072264 3.050069 2.566304 16 H 3.355659 4.960203 3.725778 2.437660 3.737562 11 12 13 14 15 11 H 0.000000 12 H 2.957952 0.000000 13 H 4.960643 3.737620 0.000000 14 H 4.505355 2.566179 1.783117 0.000000 15 H 3.778142 3.374514 2.994873 2.303940 0.000000 16 H 4.245879 4.382344 2.513771 2.995471 1.783103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165439 3.7594469 2.3759259 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 228.7638449483 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) = -231.623245853 A.U. after 11 cycles Convg = 0.2989D-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= 9.97D-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. 24 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= 2.50D-14 2.98D-08. Inverted reduced A of dimension 315 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 0.032123977 -0.000270045 -0.000296589 2 6 -0.002232966 0.004381237 0.002302238 3 6 -0.038447121 -0.003878931 -0.002869541 4 6 0.038442608 -0.003915020 -0.002899164 5 6 0.002240609 0.004377371 0.002290638 6 6 -0.032126081 -0.000232736 -0.000306580 7 1 0.002191554 0.000093833 -0.000118605 8 1 0.000679590 0.000000262 -0.000004057 9 1 -0.000679747 -0.000000590 -0.000005181 10 1 0.000746898 -0.000205227 0.000628100 11 1 -0.002188843 0.000095665 -0.000117466 12 1 -0.000750976 -0.000206558 0.000628206 13 1 -0.001377783 0.000236195 -0.000171535 14 1 0.000631595 -0.000355443 0.000556166 15 1 -0.000634176 -0.000354363 0.000556176 16 1 0.001380863 0.000234347 -0.000172804 ------------------------------------------------------------------- Cartesian Forces: Max 0.038447121 RMS 0.010352625 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.45323 # 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 1.190912 1.196928 -0.182208 2 6 0 1.385372 0.027078 0.410920 3 6 0 0.934191 -1.224694 -0.197595 4 6 0 -0.935562 -1.223854 -0.197076 5 6 0 -1.385401 0.028737 0.410797 6 6 0 -1.189505 1.198032 -0.182936 7 1 0 1.327509 2.126826 0.335041 8 1 0 1.585107 0.007699 1.467815 9 1 0 -1.585395 0.010142 1.467654 10 1 0 -1.035149 1.266490 -1.241264 11 1 0 -1.325275 2.128396 0.333689 12 1 0 1.037033 1.266217 -1.240548 13 1 0 1.244851 -2.117946 0.321976 14 1 0 1.154493 -1.299097 -1.252676 15 1 0 -1.156432 -1.298794 -1.251999 16 1 0 -1.246824 -2.116456 0.323251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325958 0.000000 3 C 2.435241 1.463143 0.000000 4 C 3.222157 2.705776 1.869754 0.000000 5 C 2.890280 2.770773 2.705871 1.463163 0.000000 6 C 2.380417 2.890292 3.221786 2.435204 1.325951 7 H 1.072807 2.101915 3.416297 4.078197 3.430393 8 H 2.071770 1.075777 2.171652 3.262262 3.153038 9 H 3.440696 3.153162 3.262850 2.171717 1.075774 10 H 2.466128 3.181945 3.342685 2.702231 2.093803 11 H 2.732212 3.430613 4.078071 3.416309 2.101935 12 H 1.071711 2.093837 2.702400 3.343713 3.182214 13 H 3.353431 2.151461 1.079056 2.413093 3.396227 14 H 2.716131 2.139999 1.080400 2.342708 3.313811 15 H 3.589304 3.314212 2.342640 1.080399 2.140013 16 H 4.144462 3.395715 2.413162 1.079057 2.151446 6 7 8 9 10 6 C 0.000000 7 H 2.732456 0.000000 8 H 3.440979 2.416657 0.000000 9 H 2.071777 3.774675 3.170503 0.000000 10 H 1.071714 2.967671 3.973588 3.036349 0.000000 11 H 1.072806 2.652784 3.775436 2.416721 1.818662 12 H 2.465900 1.818656 3.036360 3.973565 2.072183 13 H 4.144482 4.245596 2.438664 3.721778 4.369957 14 H 3.588081 3.779911 3.048641 4.076921 3.372966 15 H 2.716271 4.519240 4.076805 3.048579 2.568171 16 H 3.353408 4.963141 3.720470 2.438587 3.733207 11 12 13 14 15 11 H 0.000000 12 H 2.966830 0.000000 13 H 4.963578 3.733259 0.000000 14 H 4.518131 2.568030 1.777134 0.000000 15 H 3.780019 3.375011 2.985727 2.310925 0.000000 16 H 4.245590 4.370806 2.491676 2.986293 1.777120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112117 3.7589416 2.3744041 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 228.7642822478 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) = -231.629385535 A.U. after 11 cycles Convg = 0.2415D-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= 7.89D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.70D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031877681 0.000182662 -0.000623736 2 6 -0.002840182 0.003011552 0.002317230 3 6 -0.037932554 -0.002948113 -0.002480420 4 6 0.037928577 -0.002985128 -0.002507792 5 6 0.002845490 0.003006941 0.002304837 6 6 -0.031878518 0.000219825 -0.000634093 7 1 0.002816129 0.000079609 -0.000196051 8 1 0.000749641 -0.000148796 -0.000028664 9 1 -0.000749849 -0.000149560 -0.000029833 10 1 0.000401397 -0.000082105 0.000576582 11 1 -0.002813530 0.000082162 -0.000195210 12 1 -0.000404920 -0.000083722 0.000576949 13 1 -0.001699745 0.000232507 -0.000116298 14 1 0.000226502 -0.000324226 0.000576893 15 1 -0.000228544 -0.000324089 0.000576884 16 1 0.001702425 0.000230480 -0.000117278 ------------------------------------------------------------------- Cartesian Forces: Max 0.037932554 RMS 0.010217190 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= -0.0018531901 Current lowest Hessian eigenvalue = 0.0005947844 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 1.74385 # 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 1.210448 1.197063 -0.182564 2 6 0 1.383463 0.028633 0.412281 3 6 0 0.911198 -1.226208 -0.198909 4 6 0 -0.912572 -1.225390 -0.198406 5 6 0 -1.383490 0.030289 0.412150 6 6 0 -1.209041 1.198190 -0.183298 7 1 0 1.350205 2.127274 0.333403 8 1 0 1.590764 0.006098 1.467572 9 1 0 -1.591054 0.008536 1.467403 10 1 0 -1.033172 1.266371 -1.238126 11 1 0 -1.347953 2.128865 0.332057 12 1 0 1.035032 1.266086 -1.237409 13 1 0 1.231667 -2.116449 0.321399 14 1 0 1.155177 -1.301393 -1.249489 15 1 0 -1.157130 -1.301093 -1.248814 16 1 0 -1.233621 -2.114974 0.322668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322498 0.000000 3 C 2.441732 1.473504 0.000000 4 C 3.221140 2.686501 1.823770 0.000000 5 C 2.905781 2.766954 2.686591 1.473524 0.000000 6 C 2.419490 2.905797 3.220770 2.441692 1.322491 7 H 1.072869 2.100386 3.423729 4.079624 3.446250 8 H 2.070262 1.075695 2.181180 3.249421 3.156056 9 H 3.461705 3.156175 3.249993 2.181245 1.075693 10 H 2.480493 3.177415 3.327686 2.702672 2.091419 11 H 2.771012 3.446454 4.079486 3.423737 2.100405 12 H 1.071556 2.091452 2.702840 3.328684 3.177654 13 H 3.351685 2.152366 1.079792 2.379484 3.384636 14 H 2.717290 2.140693 1.081155 2.320806 3.313496 15 H 3.603206 3.313913 2.320752 1.081155 2.140704 16 H 4.147086 3.384112 2.379538 1.079792 2.152352 6 7 8 9 10 6 C 0.000000 7 H 2.771267 0.000000 8 H 3.461988 2.417353 0.000000 9 H 2.070272 3.798159 3.181819 0.000000 10 H 1.071559 2.981836 3.974183 3.035336 0.000000 11 H 1.072867 2.698159 3.798894 2.417417 1.818916 12 H 2.480247 1.818909 3.035347 3.974137 2.068204 13 H 4.147120 4.245395 2.438825 3.714382 4.359482 14 H 3.601973 3.781447 3.046586 4.079118 3.373784 15 H 2.717431 4.532531 4.079022 3.046514 2.570476 16 H 3.351665 4.967187 3.713072 2.438743 3.729578 11 12 13 14 15 11 H 0.000000 12 H 2.980978 0.000000 13 H 4.967620 3.729623 0.000000 14 H 4.531404 2.570317 1.771400 0.000000 15 H 3.781557 3.375812 2.972663 2.312308 0.000000 16 H 4.245389 4.360298 2.465289 2.973206 1.771386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068211 3.7569307 2.3724984 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 228.7774089139 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) = -231.635372610 A.U. after 11 cycles Convg = 0.1998D-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 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.45D-08. Inverted reduced A of dimension 314 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 0.030791439 0.000361061 -0.000834091 2 6 -0.003296524 0.001800627 0.002143457 3 6 -0.035427587 -0.001894986 -0.001982329 4 6 0.035424393 -0.001930984 -0.002006363 5 6 0.003299788 0.001795404 0.002130422 6 6 -0.030791523 0.000397306 -0.000844386 7 1 0.003333274 0.000025731 -0.000256808 8 1 0.000771934 -0.000286809 -0.000061602 9 1 -0.000772108 -0.000287465 -0.000062769 10 1 0.000064411 0.000049984 0.000513625 11 1 -0.003330899 0.000028911 -0.000256171 12 1 -0.000067345 0.000048067 0.000514221 13 1 -0.001860441 0.000228519 -0.000059225 14 1 -0.000119949 -0.000280556 0.000560960 15 1 0.000118458 -0.000281286 0.000560928 16 1 0.001862678 0.000226476 -0.000059869 ------------------------------------------------------------------- Cartesian Forces: Max 0.035427587 RMS 0.009674559 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.03447 # 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 1.230297 1.197265 -0.183076 2 6 0 1.381207 0.029538 0.413580 3 6 0 0.888984 -1.227124 -0.199981 4 6 0 -0.890360 -1.226330 -0.199492 5 6 0 -1.381233 0.031190 0.413440 6 6 0 -1.228889 1.198416 -0.183817 7 1 0 1.377861 2.127253 0.331312 8 1 0 1.596797 0.003435 1.467065 9 1 0 -1.597088 0.005868 1.466887 10 1 0 -1.033617 1.267238 -1.235120 11 1 0 -1.375591 2.128871 0.329969 12 1 0 1.035456 1.266937 -1.234400 13 1 0 1.217084 -2.114826 0.321199 14 1 0 1.153542 -1.303436 -1.246126 15 1 0 -1.155506 -1.303145 -1.245452 16 1 0 -1.219023 -2.113366 0.322464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319984 0.000000 3 C 2.448355 1.482545 0.000000 4 C 3.220445 2.667035 1.779344 0.000000 5 C 2.921583 2.762441 2.667119 1.482564 0.000000 6 C 2.459187 2.921603 3.220077 2.448313 1.319977 7 H 1.072962 2.099331 3.431198 4.083270 3.465952 8 H 2.069424 1.075635 2.189593 3.236616 3.159044 9 H 3.483663 3.159155 3.237171 2.189657 1.075633 10 H 2.497398 3.175136 3.315079 2.703873 2.089594 11 H 2.814561 3.466140 4.083118 3.431202 2.099349 12 H 1.071494 2.089626 2.704037 3.316048 3.175347 13 H 3.350286 2.152619 1.080413 2.345605 3.371223 14 H 2.718359 2.140858 1.081774 2.297591 3.310660 15 H 3.615625 3.311094 2.297548 1.081774 2.140869 16 H 4.149098 3.370688 2.345649 1.080413 2.152605 6 7 8 9 10 6 C 0.000000 7 H 2.814826 0.000000 8 H 3.483948 2.418361 0.000000 9 H 2.069436 3.826242 3.193887 0.000000 10 H 1.071498 3.001426 3.977195 3.034699 0.000000 11 H 1.072960 2.753453 3.826951 2.418426 1.819028 12 H 2.497134 1.819022 3.034708 3.977126 2.069072 13 H 4.149144 4.245137 2.438077 3.705336 4.350418 14 H 3.614380 3.782626 3.043977 4.079300 3.375226 15 H 2.718503 4.546621 4.079224 3.043894 2.573292 16 H 3.350271 4.972598 3.704025 2.437989 3.726785 11 12 13 14 15 11 H 0.000000 12 H 3.000554 0.000000 13 H 4.973028 3.726821 0.000000 14 H 4.545473 2.573111 1.766040 0.000000 15 H 3.782740 3.377240 2.956755 2.309048 0.000000 16 H 4.245132 4.351201 2.436108 2.957284 1.766027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039295 3.7522805 2.3698884 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 228.7986627514 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) = -231.641009866 A.U. after 11 cycles Convg = 0.1920D-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. 24 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= 1.97D-14 2.58D-08. Inverted reduced A of dimension 315 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 0.029216749 0.000306078 -0.000937273 2 6 -0.003516502 0.000858798 0.001853888 3 6 -0.031306900 -0.000876723 -0.001458480 4 6 0.031304593 -0.000910092 -0.001478360 5 6 0.003518136 0.000853247 0.001840368 6 6 -0.029216500 0.000340925 -0.000947286 7 1 0.003705610 -0.000065478 -0.000295966 8 1 0.000753578 -0.000395479 -0.000095667 9 1 -0.000753679 -0.000395998 -0.000096799 10 1 -0.000234465 0.000174558 0.000448554 11 1 -0.003703540 -0.000061811 -0.000295442 12 1 0.000232099 0.000172375 0.000449335 13 1 -0.001835731 0.000228641 -0.000008307 14 1 -0.000352927 -0.000227165 0.000514998 15 1 0.000351908 -0.000228627 0.000514981 16 1 0.001837571 0.000226751 -0.000008544 ------------------------------------------------------------------- Cartesian Forces: Max 0.031306900 RMS 0.008833711 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 2.32508 # 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 1.250807 1.197400 -0.183710 2 6 0 1.378681 0.029924 0.414783 3 6 0 0.868079 -1.227440 -0.200802 4 6 0 -0.869456 -1.226668 -0.200326 5 6 0 -1.378705 0.031572 0.414633 6 6 0 -1.249400 1.198575 -0.184459 7 1 0 1.410742 2.126474 0.328860 8 1 0 1.603126 -0.000237 1.466265 9 1 0 -1.603418 0.002192 1.466077 10 1 0 -1.036506 1.269161 -1.232238 11 1 0 -1.408455 2.128124 0.327521 12 1 0 1.038327 1.268841 -1.231512 13 1 0 1.202040 -2.112992 0.321359 14 1 0 1.150245 -1.305166 -1.242731 15 1 0 -1.152216 -1.304890 -1.242056 16 1 0 -1.203964 -2.111547 0.322625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318160 0.000000 3 C 2.454918 1.490176 0.000000 4 C 3.220543 2.647924 1.737535 0.000000 5 C 2.937943 2.757387 2.648002 1.490194 0.000000 6 C 2.500208 2.937966 3.220176 2.454876 1.318153 7 H 1.073073 2.098555 3.438570 4.089364 3.489554 8 H 2.069029 1.075592 2.196687 3.224177 3.162002 9 H 3.506697 3.162104 3.224714 2.196747 1.075590 10 H 2.517213 3.175141 3.305197 2.705903 2.088280 11 H 2.863439 3.489726 4.089199 3.438571 2.098572 12 H 1.071513 2.088312 2.706061 3.306138 3.175323 13 H 3.349055 2.152213 1.080919 2.312751 3.356799 14 H 2.719278 2.140561 1.082254 2.274194 3.305951 15 H 3.627130 3.306401 2.274160 1.082254 2.140572 16 H 4.151073 3.356255 2.312787 1.080918 2.152199 6 7 8 9 10 6 C 0.000000 7 H 2.863712 0.000000 8 H 3.506985 2.419421 0.000000 9 H 2.069041 3.858885 3.206545 0.000000 10 H 1.071517 3.026720 3.982581 3.034387 0.000000 11 H 1.073072 2.819198 3.859570 2.419485 1.819069 12 H 2.516933 1.819063 3.034396 3.982487 2.074833 13 H 4.151131 4.244607 2.436270 3.695264 4.343238 14 H 3.625873 3.783373 3.040822 4.077926 3.377743 15 H 2.719429 4.561885 4.077871 3.040729 2.576669 16 H 3.349046 4.979713 3.693954 2.436174 3.724893 11 12 13 14 15 11 H 0.000000 12 H 3.025838 0.000000 13 H 4.980139 3.724917 0.000000 14 H 4.560714 2.576464 1.761148 0.000000 15 H 3.783493 3.379746 2.939357 2.302461 0.000000 16 H 4.244603 4.343988 2.406004 2.939878 1.761136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029949 3.7434327 2.3660660 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 228.8156415405 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) = -231.646150137 A.U. after 11 cycles Convg = 0.1994D-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. 24 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= 1.79D-14 2.49D-08. Inverted reduced A of dimension 315 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 0.027353809 0.000096627 -0.000956769 2 6 -0.003426301 0.000212545 0.001520583 3 6 -0.025951479 -0.000002870 -0.000970603 4 6 0.025950051 -0.000032326 -0.000985778 5 6 0.003426734 0.000207090 0.001506781 6 6 -0.027353513 0.000129732 -0.000966429 7 1 0.003910658 -0.000185629 -0.000314031 8 1 0.000702978 -0.000463571 -0.000123046 9 1 -0.000702998 -0.000463920 -0.000124120 10 1 -0.000486936 0.000279287 0.000385230 11 1 -0.003908955 -0.000181640 -0.000313549 12 1 0.000485085 0.000276896 0.000386150 13 1 -0.001638514 0.000230900 0.000031577 14 1 -0.000454882 -0.000165199 0.000446063 15 1 0.000454208 -0.000167230 0.000446123 16 1 0.001640054 0.000229308 0.000031816 ------------------------------------------------------------------- Cartesian Forces: Max 0.027353809 RMS 0.007792669 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 2.61565 # 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 1.272379 1.197353 -0.184451 2 6 0 1.376044 0.029917 0.415883 3 6 0 0.849185 -1.227167 -0.201378 4 6 0 -0.850562 -1.226418 -0.200912 5 6 0 -1.376069 0.031561 0.415722 6 6 0 -1.270971 1.198554 -0.185207 7 1 0 1.449095 2.124608 0.326147 8 1 0 1.609680 -0.004810 1.465187 9 1 0 -1.609972 -0.002382 1.464989 10 1 0 -1.042025 1.272195 -1.229477 11 1 0 -1.446793 2.126297 0.324812 12 1 0 1.043830 1.271851 -1.228743 13 1 0 1.187614 -2.110878 0.321849 14 1 0 1.146067 -1.306471 -1.239449 15 1 0 -1.148044 -1.306217 -1.238774 16 1 0 -1.189524 -2.109446 0.323119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316834 0.000000 3 C 2.461234 1.496280 0.000000 4 C 3.222082 2.629941 1.699748 0.000000 5 C 2.955258 2.752113 2.630012 1.496297 0.000000 6 C 2.543351 2.955286 3.221715 2.461195 1.316827 7 H 1.073192 2.097885 3.445660 4.098242 3.517161 8 H 2.068881 1.075560 2.202260 3.212632 3.165027 9 H 3.531000 3.165116 3.213150 2.202315 1.075557 10 H 2.540502 3.177660 3.298557 2.708813 2.087448 11 H 2.918250 3.517316 4.098062 3.445660 2.097900 12 H 1.071603 2.087478 2.708959 3.299471 3.177813 13 H 3.347822 2.151128 1.081316 2.282479 3.342353 14 H 2.719947 2.139848 1.082599 2.251998 3.300165 15 H 3.638394 3.300632 2.251969 1.082599 2.139861 16 H 4.153734 3.341799 2.282509 1.081315 2.151113 6 7 8 9 10 6 C 0.000000 7 H 2.918530 0.000000 8 H 3.531294 2.420252 0.000000 9 H 2.068893 3.896016 3.219653 0.000000 10 H 1.071606 3.058146 3.990426 3.034347 0.000000 11 H 1.073191 2.895888 3.896678 2.420311 1.819105 12 H 2.540206 1.819098 3.034355 3.990305 2.085856 13 H 4.153804 4.243552 2.433287 3.684970 4.338558 14 H 3.637121 3.783546 3.037156 4.075584 3.381917 15 H 2.720110 4.578720 4.075550 3.037054 2.580607 16 H 3.347820 4.988941 3.683661 2.433179 3.723951 11 12 13 14 15 11 H 0.000000 12 H 3.057256 0.000000 13 H 4.989364 3.723959 0.000000 14 H 4.577524 2.580371 1.756829 0.000000 15 H 3.783676 3.383911 2.922041 2.294111 0.000000 16 H 4.243549 4.339276 2.377138 2.922562 1.756818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043663 3.7283829 2.3603231 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 228.8064083404 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) = -231.650699699 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. 24 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= 1.66D-14 2.43D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025308817 -0.000183271 -0.000914523 2 6 -0.002973694 -0.000150109 0.001204001 3 6 -0.019873418 0.000654490 -0.000563675 4 6 0.019872774 0.000629790 -0.000573916 5 6 0.002973334 -0.000154937 0.001190201 6 6 -0.025308631 -0.000152210 -0.000923855 7 1 0.003934491 -0.000320814 -0.000314726 8 1 0.000628828 -0.000485319 -0.000136379 9 1 -0.000628784 -0.000485464 -0.000137378 10 1 -0.000695195 0.000353971 0.000323608 11 1 -0.003933197 -0.000316693 -0.000314244 12 1 0.000693792 0.000351446 0.000324623 13 1 -0.001314158 0.000228630 0.000056858 14 1 -0.000438719 -0.000097252 0.000360796 15 1 0.000438251 -0.000099688 0.000360994 16 1 0.001315509 0.000227430 0.000057617 ------------------------------------------------------------------- Cartesian Forces: Max 0.025308817 RMS 0.006666247 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.90614 # 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 1.295339 1.197030 -0.185285 2 6 0 1.373594 0.029649 0.416895 3 6 0 0.833159 -1.226347 -0.201725 4 6 0 -0.834537 -1.225619 -0.201267 5 6 0 -1.373619 0.031289 0.416721 6 6 0 -1.293931 1.198260 -0.186050 7 1 0 1.492809 2.121341 0.323287 8 1 0 1.616359 -0.010065 1.463920 9 1 0 -1.616649 -0.007638 1.463711 10 1 0 -1.050529 1.276314 -1.226881 11 1 0 -1.490494 2.123074 0.321955 12 1 0 1.052320 1.275942 -1.226137 13 1 0 1.174961 -2.108480 0.322590 14 1 0 1.141855 -1.307194 -1.236456 15 1 0 -1.143838 -1.306969 -1.235778 16 1 0 -1.176857 -2.107060 0.323871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 C 2.467111 1.500762 0.000000 4 C 3.225810 2.614128 1.667696 0.000000 5 C 2.974004 2.747214 2.614191 1.500778 0.000000 6 C 2.589270 2.974035 3.225442 2.467076 1.315867 7 H 1.073309 2.097177 3.452215 4.110211 3.548727 8 H 2.068819 1.075534 2.206155 3.202703 3.168328 9 H 3.556696 3.168402 3.203201 2.206203 1.075532 10 H 2.567937 3.183166 3.295836 2.712601 2.087080 11 H 2.979214 3.548865 4.110016 3.452215 2.097190 12 H 1.071754 2.087107 2.712729 3.296724 3.183288 13 H 3.346464 2.149406 1.081616 2.256535 3.329074 14 H 2.720230 2.138789 1.082819 2.232576 3.294258 15 H 3.650086 3.294744 2.232551 1.082819 2.138805 16 H 4.157883 3.328509 2.256561 1.081615 2.149388 6 7 8 9 10 6 C 0.000000 7 H 2.979501 0.000000 8 H 3.556998 2.420579 0.000000 9 H 2.068829 3.937240 3.233009 0.000000 10 H 1.071758 3.096072 4.000934 3.034520 0.000000 11 H 1.073307 2.983304 3.937880 2.420632 1.819194 12 H 2.567627 1.819188 3.034528 4.000782 2.102849 13 H 4.157965 4.241747 2.429159 3.675430 4.337107 14 H 3.648795 3.782964 3.033105 4.072971 3.388385 15 H 2.720410 4.597380 4.072962 3.032995 2.584983 16 H 3.346470 5.000649 3.674119 2.429037 3.723977 11 12 13 14 15 11 H 0.000000 12 H 3.095178 0.000000 13 H 5.001070 3.723964 0.000000 14 H 4.596156 2.584708 1.753220 0.000000 15 H 3.783108 3.390373 2.906503 2.285693 0.000000 16 H 4.241746 4.337793 2.351818 2.907031 1.753209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082224 3.7049388 2.3518320 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 228.7401552736 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) = -231.654633148 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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.41D-08. Inverted reduced A of dimension 313 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 0.023146599 -0.000459430 -0.000828328 2 6 -0.002159239 -0.000268399 0.000947473 3 6 -0.013821485 0.001061983 -0.000267802 4 6 0.013821471 0.001042234 -0.000273303 5 6 0.002158442 -0.000272040 0.000934037 6 6 -0.023146571 -0.000430694 -0.000837416 7 1 0.003774493 -0.000449958 -0.000302591 8 1 0.000540974 -0.000461196 -0.000130150 9 1 -0.000540899 -0.000461115 -0.000131060 10 1 -0.000863028 0.000389666 0.000261757 11 1 -0.003773624 -0.000445909 -0.000302111 12 1 0.000861997 0.000387098 0.000262818 13 1 -0.000935733 0.000214831 0.000064571 14 1 -0.000342661 -0.000029212 0.000267942 15 1 0.000342274 -0.000031901 0.000268319 16 1 0.000936990 0.000214044 0.000065843 ------------------------------------------------------------------- Cartesian Forces: Max 0.023146599 RMS 0.005596231 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 3.19649 # 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 1.319741 1.196369 -0.186197 2 6 0 1.371785 0.029264 0.417853 3 6 0 0.820740 -1.225067 -0.201887 4 6 0 -0.822117 -1.224359 -0.201433 5 6 0 -1.371811 0.030900 0.417664 6 6 0 -1.318333 1.197630 -0.186972 7 1 0 1.540857 2.116504 0.320419 8 1 0 1.622992 -0.015629 1.462654 9 1 0 -1.623282 -0.013200 1.462433 10 1 0 -1.062403 1.281300 -1.224567 11 1 0 -1.538530 2.118288 0.319091 12 1 0 1.064182 1.280895 -1.223810 13 1 0 1.165045 -2.105908 0.323417 14 1 0 1.138363 -1.307175 -1.233938 15 1 0 -1.140352 -1.306987 -1.233255 16 1 0 -1.166924 -2.104495 0.324718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315188 0.000000 3 C 2.472368 1.503687 0.000000 4 C 3.232292 2.601594 1.642858 0.000000 5 C 2.994565 2.743596 2.601649 1.503702 0.000000 6 C 2.638075 2.994600 3.231922 2.472341 1.315182 7 H 1.073406 2.096343 3.457958 4.125208 3.583690 8 H 2.068722 1.075514 2.208403 3.195117 3.172225 9 H 3.583633 3.172282 3.195596 2.208443 1.075511 10 H 2.600007 3.192242 3.297572 2.717143 2.087141 11 H 3.045483 3.583812 4.124997 3.457959 2.096354 12 H 1.071959 2.087165 2.717248 3.298435 3.192332 13 H 3.344947 2.147234 1.081836 2.236383 3.318202 14 H 2.719999 2.137515 1.082938 2.217298 3.289257 15 H 3.662674 3.289765 2.217276 1.082939 2.137534 16 H 4.164162 3.317626 2.236407 1.081835 2.147214 6 7 8 9 10 6 C 0.000000 7 H 3.045775 0.000000 8 H 3.583945 2.420215 0.000000 9 H 2.068729 3.981408 3.246276 0.000000 10 H 1.071963 3.140304 4.014291 3.034845 0.000000 11 H 1.073405 3.079388 3.982030 2.420259 1.819376 12 H 2.599682 1.819370 3.034853 4.014106 2.126585 13 H 4.164256 4.239104 2.424219 3.667636 4.339465 14 H 3.661359 3.781483 3.028954 4.070808 3.397597 15 H 2.720201 4.617692 4.070823 3.028835 2.589475 16 H 3.344963 5.014871 3.666319 2.424082 3.724891 11 12 13 14 15 11 H 0.000000 12 H 3.139408 0.000000 13 H 5.015293 3.724851 0.000000 14 H 4.616434 2.589153 1.750440 0.000000 15 H 3.781645 3.399587 2.894193 2.278715 0.000000 16 H 4.239106 4.340120 2.331970 2.894733 1.750430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144520 3.6715851 2.3399459 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 228.5856140585 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) = -231.657999112 A.U. after 10 cycles Convg = 0.9802D-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. 22 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= 1.48D-14 2.36D-08. Inverted reduced A of dimension 313 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 0.020933739 -0.000681230 -0.000717039 2 6 -0.001087265 -0.000217382 0.000769843 3 6 -0.008677207 0.001241370 -0.000091553 4 6 0.008677648 0.001226008 -0.000092980 5 6 0.001086306 -0.000219406 0.000757180 6 6 -0.020933839 -0.000655061 -0.000725988 7 1 0.003454083 -0.000544804 -0.000280333 8 1 0.000450998 -0.000401263 -0.000103736 9 1 -0.000450938 -0.000400959 -0.000104552 10 1 -0.000989890 0.000381417 0.000198458 11 1 -0.003453609 -0.000541022 -0.000279905 12 1 0.000989155 0.000378908 0.000199517 13 1 -0.000588343 0.000187807 0.000054092 14 1 -0.000221166 0.000030525 0.000180314 15 1 0.000220771 0.000027715 0.000180875 16 1 0.000589557 0.000187375 0.000055805 ------------------------------------------------------------------- Cartesian Forces: Max 0.020933839 RMS 0.004708763 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 3.48677 # 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 1.345280 1.195358 -0.187155 2 6 0 1.371103 0.028895 0.418807 3 6 0 0.812034 -1.223448 -0.201930 4 6 0 -0.813410 -1.222757 -0.201475 5 6 0 -1.371131 0.030530 0.418603 6 6 0 -1.343872 1.196650 -0.187942 7 1 0 1.591157 2.110241 0.317681 8 1 0 1.629378 -0.021042 1.461640 9 1 0 -1.629667 -0.018606 1.461407 10 1 0 -1.077810 1.286673 -1.222706 11 1 0 -1.588822 2.112079 0.316356 12 1 0 1.079579 1.286231 -1.221934 13 1 0 1.158165 -2.103352 0.324083 14 1 0 1.135961 -1.306338 -1.232015 15 1 0 -1.137956 -1.306193 -1.231323 16 1 0 -1.160026 -2.101943 0.325414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314721 0.000000 3 C 2.476932 1.505402 0.000000 4 C 3.241516 2.592968 1.625445 0.000000 5 C 3.017060 2.742234 2.593016 1.505416 0.000000 6 C 2.689153 3.017099 3.241143 2.476915 1.314715 7 H 1.073465 2.095388 3.462732 4.142505 3.620846 8 H 2.068541 1.075500 2.209365 3.190186 3.177048 9 H 3.611339 3.177088 3.190648 2.209396 1.075498 10 H 2.636677 3.205268 3.303665 2.722143 2.087541 11 H 3.114940 3.620954 4.142278 3.462736 2.095397 12 H 1.072204 2.087561 2.722220 3.304507 3.205328 13 H 3.343331 2.144945 1.082001 2.222334 3.310547 14 H 2.719196 2.136200 1.082994 2.206592 3.285919 15 H 3.676207 3.286451 2.206571 1.082995 2.136224 16 H 4.172706 3.309956 2.222356 1.081999 2.144923 6 7 8 9 10 6 C 0.000000 7 H 3.115236 0.000000 8 H 3.611663 2.419188 0.000000 9 H 2.068545 4.026636 3.259045 0.000000 10 H 1.072208 3.189740 4.030471 3.035253 0.000000 11 H 1.073464 3.179979 4.027243 2.419220 1.819653 12 H 2.636339 1.819648 3.035261 4.030252 2.157389 13 H 4.172814 4.235787 2.419109 3.662195 4.345620 14 H 3.674862 3.779123 3.025099 4.069579 3.409483 15 H 2.719425 4.638910 4.069619 3.024972 2.593578 16 H 3.343360 5.031060 3.660865 2.418954 3.726413 11 12 13 14 15 11 H 0.000000 12 H 3.188844 0.000000 13 H 5.031486 3.726341 0.000000 14 H 4.637614 2.593202 1.748476 0.000000 15 H 3.779308 3.411483 2.885640 2.273917 0.000000 16 H 4.235791 4.346245 2.318191 2.886196 1.748466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226418 3.6285870 2.3246238 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 228.3278290493 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) = -231.660892271 A.U. after 10 cycles Convg = 0.9194D-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 1.17D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.30D-08. Inverted reduced A of dimension 313 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 0.018751552 -0.000836194 -0.000603196 2 6 0.000027304 -0.000099183 0.000661215 3 6 -0.005019536 0.001274602 -0.000013528 4 6 0.005020282 0.001262557 -0.000011833 5 6 -0.000028266 -0.000099456 0.000649691 6 6 -0.018751721 -0.000812733 -0.000612096 7 1 0.003033289 -0.000582020 -0.000248684 8 1 0.000369046 -0.000325150 -0.000064452 9 1 -0.000369047 -0.000324659 -0.000065178 10 1 -0.001071435 0.000334016 0.000135860 11 1 -0.003033133 -0.000578649 -0.000248393 12 1 0.001070928 0.000331670 0.000136880 13 1 -0.000333314 0.000153677 0.000030039 14 1 -0.000122381 0.000075429 0.000110442 15 1 0.000121933 0.000072597 0.000111156 16 1 0.000334499 0.000153494 0.000032078 ------------------------------------------------------------------- Cartesian Forces: Max 0.018751721 RMS 0.004037391 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 3.77712 # 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 1.371504 1.194012 -0.188131 2 6 0 1.371846 0.028616 0.419800 3 6 0 0.806357 -1.221576 -0.201920 4 6 0 -0.807732 -1.220901 -0.201461 5 6 0 -1.371875 0.030252 0.419580 6 6 0 -1.370097 1.195338 -0.188930 7 1 0 1.641444 2.102968 0.315156 8 1 0 1.635357 -0.025968 1.461088 9 1 0 -1.635647 -0.023522 1.460843 10 1 0 -1.096586 1.291825 -1.221447 11 1 0 -1.639105 2.104860 0.313830 12 1 0 1.098348 1.291345 -1.220658 13 1 0 1.153799 -2.100971 0.324354 14 1 0 1.134505 -1.304715 -1.230677 15 1 0 -1.136509 -1.304620 -1.229972 16 1 0 -1.155639 -2.099564 0.325723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314431 0.000000 3 C 2.480856 1.506418 0.000000 4 C 3.252853 2.588014 1.614088 0.000000 5 C 3.041345 2.743722 2.588056 1.506431 0.000000 6 C 2.741602 3.041389 3.252475 2.480851 1.314425 7 H 1.073483 2.094414 3.466603 4.160945 3.658846 8 H 2.068307 1.075500 2.209597 3.187573 3.182978 9 H 3.639294 3.183002 3.188024 2.209619 1.075498 10 H 2.677458 3.222196 3.313278 2.727197 2.088139 11 H 3.185181 3.658940 4.160704 3.466611 2.094419 12 H 1.072474 2.088154 2.727243 3.314103 3.222226 13 H 3.341699 2.142847 1.082135 2.213279 3.306087 14 H 2.717850 2.134989 1.083021 2.199680 3.284422 15 H 3.690356 3.284982 2.199662 1.083022 2.135018 16 H 4.183078 3.305478 2.213300 1.082133 2.142822 6 7 8 9 10 6 C 0.000000 7 H 3.185479 0.000000 8 H 3.639630 2.417761 0.000000 9 H 2.068305 4.071104 3.271005 0.000000 10 H 1.072478 3.242825 4.049209 3.035688 0.000000 11 H 1.073482 3.280550 4.071699 2.417779 1.820008 12 H 2.677107 1.820003 3.035697 4.048956 2.194934 13 H 4.183200 4.232137 2.414477 3.659017 4.354859 14 H 3.688974 3.776095 3.021862 4.069334 3.423430 15 H 2.718110 4.660054 4.069398 3.021727 2.596766 16 H 3.341742 5.048274 3.657666 2.414303 3.728102 11 12 13 14 15 11 H 0.000000 12 H 3.241930 0.000000 13 H 5.048706 3.727994 0.000000 14 H 4.658714 2.596331 1.747146 0.000000 15 H 3.776305 3.425450 2.880210 2.271014 0.000000 16 H 4.232146 4.355458 2.309438 2.880786 1.747137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323553 3.5779670 2.3064954 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 227.9771044347 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) = -231.663405429 A.U. after 10 cycles Convg = 0.8485D-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 9.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.83D-06. 22 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 2.21D-08. Inverted reduced A of dimension 313 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 0.016672453 -0.000943087 -0.000504000 2 6 0.000960187 0.000005345 0.000595118 3 6 -0.002801767 0.001258455 0.000006325 4 6 0.002802718 0.001248656 0.000010251 5 6 -0.000961103 0.000006626 0.000584969 6 6 -0.016672640 -0.000922359 -0.000512915 7 1 0.002587832 -0.000562773 -0.000210568 8 1 0.000298716 -0.000252420 -0.000024138 9 1 -0.000298810 -0.000251799 -0.000024784 10 1 -0.001106534 0.000262702 0.000079275 11 1 -0.002587892 -0.000559868 -0.000210493 12 1 0.001106203 0.000260598 0.000080241 13 1 -0.000180246 0.000121461 0.000001277 14 1 -0.000064764 0.000104917 0.000062541 15 1 0.000064253 0.000102124 0.000063369 16 1 0.000181393 0.000121423 0.000003533 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672640 RMS 0.003525931 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.06760 # 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 1.398068 1.192346 -0.189104 2 6 0 1.374016 0.028430 0.420862 3 6 0 0.802721 -1.219460 -0.201906 4 6 0 -0.804095 -1.218800 -0.201439 5 6 0 -1.374047 0.030069 0.420626 6 6 0 -1.396661 1.193705 -0.189919 7 1 0 1.690208 2.095138 0.312861 8 1 0 1.640825 -0.030297 1.461099 9 1 0 -1.641117 -0.027838 1.460841 10 1 0 -1.118373 1.296244 -1.220867 11 1 0 -1.687868 2.097083 0.311531 12 1 0 1.120130 1.295724 -1.220059 13 1 0 1.151062 -2.098809 0.324093 14 1 0 1.133594 -1.302387 -1.229828 15 1 0 -1.135609 -1.302348 -1.229105 16 1 0 -1.152880 -2.097402 0.325509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314282 0.000000 3 C 2.484232 1.507132 0.000000 4 C 3.265470 2.585925 1.606816 0.000000 5 C 3.067128 2.748063 2.585960 1.507145 0.000000 6 C 2.794729 3.067176 3.265086 2.484240 1.314277 7 H 1.073475 2.093543 3.469752 4.179502 3.696726 8 H 2.068081 1.075514 2.209550 3.186566 3.189935 9 H 3.667126 3.189945 3.187011 2.209564 1.075512 10 H 2.721728 3.242627 3.325305 2.731932 2.088796 11 H 3.254563 3.696811 4.179247 3.469766 2.093545 12 H 1.072756 2.088807 2.731947 3.326118 3.242630 13 H 3.340073 2.141079 1.082253 2.207541 3.304182 14 H 2.716016 2.133929 1.083040 2.195269 3.284463 15 H 3.704675 3.285053 2.195252 1.083041 2.133964 16 H 4.194592 3.303552 2.207561 1.082251 2.141051 6 7 8 9 10 6 C 0.000000 7 H 3.254863 0.000000 8 H 3.667474 2.416271 0.000000 9 H 2.068075 4.113711 3.281944 0.000000 10 H 1.072759 3.298285 4.070115 3.036118 0.000000 11 H 1.073474 3.378077 4.114298 2.416275 1.820416 12 H 2.721366 1.820411 3.036127 4.069832 2.238504 13 H 4.194728 4.228474 2.410683 3.657511 4.366191 14 H 3.703251 3.772649 3.019368 4.069790 3.438651 15 H 2.716309 4.680364 4.069877 3.019225 2.598662 16 H 3.340132 5.065640 3.656129 2.410488 3.729518 11 12 13 14 15 11 H 0.000000 12 H 3.297393 0.000000 13 H 5.066082 3.729372 0.000000 14 H 4.678977 2.598164 1.746214 0.000000 15 H 3.772888 3.440700 2.876741 2.269202 0.000000 16 H 4.228488 4.366768 2.303943 2.877339 1.746205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5434252 3.5223067 2.2864765 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 227.5595108205 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) = -231.665605310 A.U. after 10 cycles Convg = 0.7764D-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 9.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.92D-06. 22 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= 1.28D-14 2.15D-08. Inverted reduced A of dimension 313 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 0.014741755 -0.001023330 -0.000424231 2 6 0.001590560 0.000070009 0.000549820 3 6 -0.001587612 0.001245740 0.000000568 4 6 0.001588695 0.001237405 0.000006109 5 6 -0.001591442 0.000072463 0.000541122 6 6 -0.014741918 -0.001005266 -0.000433218 7 1 0.002173830 -0.000509965 -0.000171811 8 1 0.000237006 -0.000192385 0.000009026 9 1 -0.000237203 -0.000191687 0.000008456 10 1 -0.001101587 0.000185022 0.000033139 11 1 -0.002174015 -0.000507508 -0.000171991 12 1 0.001101402 0.000183209 0.000034056 13 1 -0.000101449 0.000096564 -0.000024571 14 1 -0.000039750 0.000122931 0.000032390 15 1 0.000039175 0.000120200 0.000033304 16 1 0.000102552 0.000096599 -0.000022170 ------------------------------------------------------------------- Cartesian Forces: Max 0.014741918 RMS 0.003107958 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.35819 # 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 1.424767 1.190351 -0.190072 2 6 0 1.377390 0.028312 0.422011 3 6 0 0.800323 -1.217064 -0.201915 4 6 0 -0.801694 -1.216419 -0.201436 5 6 0 -1.377424 0.029957 0.421760 6 6 0 -1.423361 1.191742 -0.190904 7 1 0 1.736808 2.087061 0.310779 8 1 0 1.645644 -0.034050 1.461692 9 1 0 -1.645941 -0.031574 1.461421 10 1 0 -1.142788 1.299611 -1.220980 11 1 0 -1.734469 2.089058 0.309440 12 1 0 1.144542 1.299053 -1.220151 13 1 0 1.149209 -2.096819 0.323267 14 1 0 1.132876 -1.299411 -1.229361 15 1 0 -1.134905 -1.299434 -1.228616 16 1 0 -1.151002 -2.095410 0.324739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314239 0.000000 3 C 2.487110 1.507731 0.000000 4 C 3.278689 2.585817 1.602016 0.000000 5 C 3.094047 2.754815 2.585848 1.507744 0.000000 6 C 2.848128 3.094098 3.278297 2.487131 1.314234 7 H 1.073457 2.092845 3.472334 4.197540 3.733957 8 H 2.067914 1.075540 2.209452 3.186448 3.197576 9 H 3.694561 3.197576 3.186892 2.209458 1.075538 10 H 2.768944 3.266025 3.338836 2.736096 2.089418 11 H 3.322342 3.734035 4.197272 3.472354 2.092844 12 H 1.073035 2.089425 2.736080 3.339643 3.266005 13 H 3.338403 2.139626 1.082362 2.203733 3.304051 14 H 2.713712 2.132994 1.083059 2.192276 3.285578 15 H 3.718807 3.286199 2.192260 1.083060 2.133034 16 H 4.206644 3.303397 2.203753 1.082360 2.139595 6 7 8 9 10 6 C 0.000000 7 H 3.322642 0.000000 8 H 3.694919 2.414959 0.000000 9 H 2.067903 4.153984 3.291586 0.000000 10 H 1.073039 3.355360 4.092766 3.036526 0.000000 11 H 1.073456 3.471278 4.154568 2.414949 1.820851 12 H 2.768572 1.820847 3.036536 4.092456 2.287331 13 H 4.206795 4.224959 2.407794 3.656979 4.378777 14 H 3.717335 3.768946 3.017587 4.070570 3.454509 15 H 2.714039 4.699449 4.070676 3.017436 2.599068 16 H 3.338479 5.082589 3.655557 2.407578 3.730347 11 12 13 14 15 11 H 0.000000 12 H 3.354469 0.000000 13 H 5.083046 3.730162 0.000000 14 H 4.698009 2.598506 1.745503 0.000000 15 H 3.769213 3.456600 2.874255 2.267781 0.000000 16 H 4.224979 4.379337 2.300213 2.874881 1.745494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5559280 3.4638222 2.2654118 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 227.1027570386 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) = -231.667537212 A.U. after 10 cycles Convg = 0.7050D-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. 22 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= 1.21D-14 2.11D-08. Inverted reduced A of dimension 313 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 0.012982477 -0.001085224 -0.000361091 2 6 0.001912332 0.000106099 0.000515792 3 6 -0.000943437 0.001239430 -0.000016200 4 6 0.000944569 0.001232048 -0.000009385 5 6 -0.001913201 0.000109315 0.000508498 6 6 -0.012982568 -0.001069684 -0.000370214 7 1 0.001816026 -0.000446923 -0.000136898 8 1 0.000178925 -0.000144681 0.000033370 9 1 -0.000179213 -0.000143940 0.000032877 10 1 -0.001068050 0.000113057 -0.000001321 11 1 -0.001816269 -0.000444856 -0.000137336 12 1 0.001067987 0.000111550 -0.000000434 13 1 -0.000063896 0.000079449 -0.000044317 14 1 -0.000031460 0.000133756 0.000013736 15 1 0.000030817 0.000131086 0.000014725 16 1 0.000064961 0.000079517 -0.000041803 ------------------------------------------------------------------- Cartesian Forces: Max 0.012982568 RMS 0.002745799 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.64884 # 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 1.451497 1.188011 -0.191037 2 6 0 1.381640 0.028247 0.423265 3 6 0 0.798654 -1.214358 -0.201973 4 6 0 -0.800023 -1.213728 -0.201477 5 6 0 -1.381676 0.029899 0.423000 6 6 0 -1.450090 1.189434 -0.191889 7 1 0 1.781144 2.078895 0.308892 8 1 0 1.649578 -0.037253 1.462869 9 1 0 -1.649883 -0.034757 1.462586 10 1 0 -1.169528 1.301773 -1.221768 11 1 0 -1.778808 2.080942 0.307536 12 1 0 1.171282 1.301180 -1.220916 13 1 0 1.147792 -2.094925 0.321895 14 1 0 1.132165 -1.295805 -1.229199 15 1 0 -1.134212 -1.295897 -1.228427 16 1 0 -1.149558 -2.093513 0.323433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314268 0.000000 3 C 2.489518 1.508264 0.000000 4 C 3.292082 2.586979 1.598677 0.000000 5 C 3.121719 2.763317 2.587007 1.508278 0.000000 6 C 2.901587 3.121773 3.291681 2.489552 1.314264 7 H 1.073438 2.092329 3.474447 4.214768 3.770256 8 H 2.067829 1.075573 2.209377 3.186642 3.205360 9 H 3.721315 3.205354 3.187091 2.209376 1.075572 10 H 2.818709 3.291879 3.353303 2.739576 2.089960 11 H 3.388328 3.770330 4.214488 3.474474 2.092325 12 H 1.073303 2.089963 2.739531 3.354112 3.291840 13 H 3.336616 2.138415 1.082466 2.201002 3.305043 14 H 2.710922 2.132133 1.083078 2.190045 3.287347 15 H 3.732542 3.288002 2.190029 1.083079 2.132179 16 H 4.218835 3.304360 2.201022 1.082464 2.138381 6 7 8 9 10 6 C 0.000000 7 H 3.388627 0.000000 8 H 3.721683 2.413930 0.000000 9 H 2.067813 4.191716 3.299462 0.000000 10 H 1.073306 3.413694 4.116750 3.036909 0.000000 11 H 1.073438 3.559953 4.192300 2.413907 1.821290 12 H 2.818329 1.821287 3.036919 4.116417 2.340811 13 H 4.219002 4.221620 2.405748 3.656837 4.392087 14 H 3.731013 3.765036 3.016439 4.071331 3.470628 15 H 2.711283 4.717189 4.071455 3.016280 2.597919 16 H 3.336708 5.098845 3.655363 2.405509 3.730418 11 12 13 14 15 11 H 0.000000 12 H 3.412804 0.000000 13 H 5.099320 3.730194 0.000000 14 H 4.715691 2.597293 1.744915 0.000000 15 H 3.765333 3.472775 2.872192 2.266376 0.000000 16 H 4.221645 4.392637 2.297351 2.872850 1.744907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699846 3.4041356 2.2439435 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 226.6287854894 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) = -231.669235141 A.U. after 10 cycles Convg = 0.5828D-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= 2.85D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 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= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 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 0.011403315 -0.001128740 -0.000309771 2 6 0.001982664 0.000132844 0.000489706 3 6 -0.000591456 0.001223455 -0.000040018 4 6 0.000592534 0.001216670 -0.000032087 5 6 -0.001983523 0.000136475 0.000483691 6 6 -0.011403280 -0.001115542 -0.000319106 7 1 0.001516891 -0.000386463 -0.000107110 8 1 0.000120816 -0.000105395 0.000050530 9 1 -0.000121171 -0.000104628 0.000050117 10 1 -0.001018075 0.000051927 -0.000025229 11 1 -0.001517143 -0.000384718 -0.000107784 12 1 0.001018112 0.000050720 -0.000024348 13 1 -0.000045281 0.000068055 -0.000058042 14 1 -0.000028869 0.000139919 0.000001905 15 1 0.000028145 0.000137291 0.000002966 16 1 0.000046320 0.000068132 -0.000055419 ------------------------------------------------------------------- Cartesian Forces: Max 0.011403315 RMS 0.002423675 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 4.93952 # 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 1.478206 1.185313 -0.192002 2 6 0 1.386408 0.028242 0.424647 3 6 0 0.797433 -1.211343 -0.202105 4 6 0 -0.798799 -1.210730 -0.201588 5 6 0 -1.386446 0.029904 0.424368 6 6 0 -1.476799 1.186765 -0.192878 7 1 0 1.823333 2.070702 0.307203 8 1 0 1.652278 -0.039881 1.464651 9 1 0 -1.652595 -0.037362 1.464356 10 1 0 -1.198422 1.302671 -1.223215 11 1 0 -1.821002 2.072798 0.305822 12 1 0 1.200179 1.302047 -1.222336 13 1 0 1.146601 -2.093062 0.320006 14 1 0 1.131403 -1.291574 -1.229298 15 1 0 -1.133473 -1.291744 -1.228493 16 1 0 -1.148335 -2.091648 0.321624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314342 0.000000 3 C 2.491488 1.508734 0.000000 4 C 3.305430 2.588890 1.596232 0.000000 5 C 3.149780 2.772854 2.588916 1.508749 0.000000 6 C 2.955006 3.149835 3.305017 2.491534 1.314338 7 H 1.073421 2.091971 3.476160 4.231104 3.805426 8 H 2.067825 1.075610 2.209334 3.186694 3.212616 9 H 3.747048 3.212606 3.187155 2.209328 1.075609 10 H 2.870804 3.319783 3.368437 2.742372 2.090411 11 H 3.452569 3.805497 4.230812 3.476194 2.091963 12 H 1.073553 2.090410 2.742299 3.369256 3.319730 13 H 3.334645 2.137379 1.082566 2.198898 3.306691 14 H 2.707624 2.131309 1.083097 2.188242 3.289449 15 H 3.745796 3.290141 2.188226 1.083099 2.131361 16 H 4.230957 3.305974 2.198918 1.082563 2.137343 6 7 8 9 10 6 C 0.000000 7 H 3.452868 0.000000 8 H 3.747424 2.413195 0.000000 9 H 2.067804 4.226702 3.304874 0.000000 10 H 1.073556 3.473191 4.141686 3.037268 0.000000 11 H 1.073421 3.644336 4.227289 2.413159 1.821717 12 H 2.870416 1.821714 3.037279 4.141334 2.398602 13 H 4.231140 4.218420 2.404470 3.656629 4.405867 14 H 3.744202 3.760918 3.015860 4.071789 3.486865 15 H 2.708021 4.733615 4.071928 3.015692 2.595233 16 H 3.334755 5.114311 3.655091 2.404205 3.729669 11 12 13 14 15 11 H 0.000000 12 H 3.472299 0.000000 13 H 5.114808 3.729404 0.000000 14 H 4.732049 2.594542 1.744408 0.000000 15 H 3.761245 3.489086 2.870313 2.264875 0.000000 16 H 4.218452 4.406415 2.294936 2.871007 1.744399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5856296 3.3443793 2.2225212 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 226.1527018282 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) = -231.670727415 A.U. after 10 cycles Convg = 0.5438D-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. 22 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= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 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 0.010002606 -0.001153960 -0.000265789 2 6 0.001874864 0.000162931 0.000468696 3 6 -0.000387377 0.001186496 -0.000069427 4 6 0.000388288 0.001180031 -0.000060438 5 6 -0.001875697 0.000166719 0.000463799 6 6 -0.010002392 -0.001142898 -0.000275421 7 1 0.001269071 -0.000332681 -0.000081630 8 1 0.000061215 -0.000071024 0.000062223 9 1 -0.000061602 -0.000070239 0.000061894 10 1 -0.000961666 0.000002016 -0.000040307 11 1 -0.001269296 -0.000331195 -0.000082511 12 1 0.000961779 0.000001091 -0.000039408 13 1 -0.000034351 0.000060147 -0.000066897 14 1 -0.000027025 0.000142483 -0.000005886 15 1 0.000026202 0.000139864 -0.000004750 16 1 0.000035382 0.000060217 -0.000064149 ------------------------------------------------------------------- Cartesian Forces: Max 0.010002606 RMS 0.002135560 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.23021 # 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 1.504875 1.182247 -0.192965 2 6 0 1.391344 0.028327 0.426174 3 6 0 0.796502 -1.208049 -0.202344 4 6 0 -0.797866 -1.207455 -0.201801 5 6 0 -1.391385 0.030000 0.425883 6 6 0 -1.503466 1.183728 -0.193869 7 1 0 1.863513 2.062512 0.305743 8 1 0 1.653300 -0.041850 1.467076 9 1 0 -1.653629 -0.039304 1.466770 10 1 0 -1.229436 1.302274 -1.225310 11 1 0 -1.861186 2.064655 0.304327 12 1 0 1.231198 1.301624 -1.224401 13 1 0 1.145559 -2.091190 0.317636 14 1 0 1.130602 -1.286729 -1.229635 15 1 0 -1.132701 -1.286988 -1.228788 16 1 0 -1.147257 -2.089770 0.319348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314441 0.000000 3 C 2.493070 1.509138 0.000000 4 C 3.318640 2.591167 1.594369 0.000000 5 C 3.177887 2.782729 2.591193 1.509154 0.000000 6 C 3.008341 3.177944 3.318211 2.493129 1.314437 7 H 1.073404 2.091735 3.477533 4.246554 3.839258 8 H 2.067893 1.075650 2.209318 3.186220 3.218594 9 H 3.771346 3.218582 3.186699 2.209306 1.075649 10 H 2.925166 3.349451 3.384170 2.744552 2.090777 11 H 3.515154 3.839327 4.246248 3.477574 2.091725 12 H 1.073782 2.090772 2.744452 3.385009 3.349388 13 H 3.332448 2.136479 1.082662 2.197203 3.308662 14 H 2.703814 2.130507 1.083116 2.186714 3.291645 15 H 3.758571 3.292378 2.186697 1.083117 2.130565 16 H 4.242920 3.307906 2.197224 1.082659 2.136439 6 7 8 9 10 6 C 0.000000 7 H 3.515455 0.000000 8 H 3.771731 2.412721 0.000000 9 H 2.067868 4.258627 3.306930 0.000000 10 H 1.073785 3.533896 4.167227 3.037608 0.000000 11 H 1.073404 3.724700 4.259221 2.412675 1.822120 12 H 2.924770 1.822117 3.037621 4.166859 2.460634 13 H 4.243119 4.215310 2.403915 3.655981 4.420054 14 H 3.756898 3.756588 3.015823 4.071684 3.503246 15 H 2.704249 4.748814 4.071836 3.015645 2.591071 16 H 3.332577 5.128974 3.654364 2.403623 3.728094 11 12 13 14 15 11 H 0.000000 12 H 3.532996 0.000000 13 H 5.129497 3.727787 0.000000 14 H 4.747169 2.590312 1.743969 0.000000 15 H 3.756946 3.505560 2.868560 2.263303 0.000000 16 H 4.215350 4.420607 2.292817 2.869297 1.743960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027978 3.2853604 2.2014609 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 225.6845520857 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) = -231.672039125 A.U. after 10 cycles Convg = 0.4308D-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= 1.02D-14 1.93D-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 0.008771564 -0.001163967 -0.000225856 2 6 0.001654843 0.000201091 0.000449561 3 6 -0.000262296 0.001127496 -0.000102583 4 6 0.000262932 0.001121122 -0.000092543 5 6 -0.001655616 0.000204869 0.000445612 6 6 -0.008771129 -0.001154836 -0.000235878 7 1 0.001063368 -0.000285623 -0.000059172 8 1 0.000000480 -0.000039418 0.000069023 9 1 -0.000000864 -0.000038613 0.000068779 10 1 -0.000905657 -0.000038466 -0.000047730 11 1 -0.001063536 -0.000284337 -0.000060231 12 1 0.000905817 -0.000039130 -0.000046792 13 1 -0.000026470 0.000054240 -0.000071997 14 1 -0.000024462 0.000141966 -0.000011155 15 1 0.000023520 0.000139317 -0.000009942 16 1 0.000027507 0.000054292 -0.000069098 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771564 RMS 0.001878976 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.52091 # 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 1.531486 1.178811 -0.193920 2 6 0 1.396123 0.028544 0.427860 3 6 0 0.795770 -1.204524 -0.202726 4 6 0 -0.797133 -1.203951 -0.202148 5 6 0 -1.396167 0.030229 0.427558 6 6 0 -1.530075 1.180318 -0.194858 7 1 0 1.901761 2.054347 0.304573 8 1 0 1.652133 -0.043031 1.470191 9 1 0 -1.652477 -0.040453 1.469875 10 1 0 -1.262636 1.300552 -1.228048 11 1 0 -1.899436 2.056538 0.303112 12 1 0 1.264404 1.299882 -1.227103 13 1 0 1.144654 -2.089279 0.314817 14 1 0 1.129802 -1.281295 -1.230200 15 1 0 -1.131940 -1.281657 -1.229301 16 1 0 -1.146310 -2.087855 0.316642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314553 0.000000 3 C 2.494322 1.509476 0.000000 4 C 3.331680 2.593515 1.592903 0.000000 5 C 3.205718 2.792290 2.593542 1.509493 0.000000 6 C 3.061562 3.205776 3.331230 2.494393 1.314549 7 H 1.073388 2.091590 3.478622 4.261138 3.871500 8 H 2.068023 1.075694 2.209315 3.184863 3.222512 9 H 3.793737 3.222501 3.185367 2.209299 1.075693 10 H 2.981838 3.380686 3.400548 2.746215 2.091072 11 H 3.576126 3.871567 4.260814 3.478670 2.091577 12 H 1.073991 2.091065 2.746091 3.401418 3.380616 13 H 3.329995 2.135694 1.082756 2.195813 3.310709 14 H 2.699509 2.129734 1.083132 2.185395 3.293748 15 H 3.770909 3.294527 2.185377 1.083133 2.129798 16 H 4.254689 3.309906 2.195835 1.082753 2.135652 6 7 8 9 10 6 C 0.000000 7 H 3.576431 0.000000 8 H 3.794130 2.412463 0.000000 9 H 2.067994 4.287041 3.304611 0.000000 10 H 1.073994 3.595906 4.193041 3.037937 0.000000 11 H 1.073388 3.801198 4.287646 2.412405 1.822493 12 H 2.981433 1.822491 3.037950 4.192658 2.527041 13 H 4.254904 4.212239 2.404070 3.654557 4.434685 14 H 3.769140 3.752060 3.016328 4.070770 3.519900 15 H 2.699982 4.762880 4.070935 3.016139 2.585514 16 H 3.330145 5.142832 3.652843 2.403748 3.725708 11 12 13 14 15 11 H 0.000000 12 H 3.594993 0.000000 13 H 5.143386 3.725355 0.000000 14 H 4.761140 2.584686 1.743598 0.000000 15 H 3.752450 3.522331 2.866955 2.261742 0.000000 16 H 4.212288 4.435251 2.290965 2.867742 1.743588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213648 3.2276918 2.1810011 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 225.2314475250 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) = -231.673193342 A.U. after 9 cycles Convg = 0.8931D-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. 22 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= 9.65D-15 1.84D-08. Inverted reduced A of dimension 313 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 0.007697814 -0.001163606 -0.000188074 2 6 0.001374511 0.000247208 0.000429878 3 6 -0.000182890 0.001051914 -0.000137225 4 6 0.000183166 0.001045442 -0.000126105 5 6 -0.001375174 0.000250893 0.000426717 6 6 -0.007697141 -0.001156206 -0.000198589 7 1 0.000892015 -0.000244317 -0.000038972 8 1 -0.000059831 -0.000009518 0.000070372 9 1 0.000059487 -0.000008683 0.000070209 10 1 -0.000853868 -0.000071838 -0.000047744 11 1 -0.000892106 -0.000243180 -0.000040187 12 1 0.000854041 -0.000072260 -0.000046749 13 1 -0.000020008 0.000049534 -0.000074232 14 1 -0.000021080 0.000138889 -0.000014721 15 1 0.000019998 0.000136169 -0.000013426 16 1 0.000021065 0.000049559 -0.000071151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007697814 RMS 0.001652648 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.81159 # 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 1.558012 1.175002 -0.194850 2 6 0 1.400450 0.028940 0.429708 3 6 0 0.795176 -1.200822 -0.203282 4 6 0 -0.796539 -1.200274 -0.202661 5 6 0 -1.400497 0.030639 0.429396 6 6 0 -1.556598 1.176533 -0.195827 7 1 0 1.938078 2.046242 0.303768 8 1 0 1.648269 -0.043267 1.474023 9 1 0 -1.648626 -0.040650 1.473700 10 1 0 -1.298129 1.297453 -1.231414 11 1 0 -1.935753 2.048479 0.302249 12 1 0 1.299906 1.296772 -1.230425 13 1 0 1.143897 -2.087312 0.311590 14 1 0 1.129052 -1.275316 -1.230988 15 1 0 -1.131240 -1.275798 -1.230025 16 1 0 -1.145504 -2.085882 0.313551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314670 0.000000 3 C 2.495302 1.509751 0.000000 4 C 3.344534 2.595692 1.591715 0.000000 5 C 3.232960 2.800948 2.595720 1.509770 0.000000 6 C 3.114611 3.233017 3.344057 2.495385 1.314666 7 H 1.073373 2.091509 3.479476 4.274864 3.901861 8 H 2.068203 1.075743 2.209311 3.182298 3.223614 9 H 3.813712 3.223605 3.182834 2.209290 1.075742 10 H 3.040889 3.413325 3.417655 2.747465 2.091313 11 H 3.635446 3.901927 4.274517 3.479531 2.091494 12 H 1.074180 2.091303 2.747317 3.418569 3.413250 13 H 3.327261 2.135017 1.082849 2.194671 3.312633 14 H 2.694744 2.129003 1.083145 2.184260 3.295605 15 H 3.782868 3.296440 2.184240 1.083146 2.129074 16 H 4.266244 3.311775 2.194695 1.082845 2.134971 6 7 8 9 10 6 C 0.000000 7 H 3.635760 0.000000 8 H 3.814117 2.412371 0.000000 9 H 2.068170 4.311415 3.296896 0.000000 10 H 1.074183 3.659304 4.218790 3.038258 0.000000 11 H 1.073373 3.873831 4.312038 2.412302 1.822835 12 H 3.040471 1.822833 3.038273 4.218392 2.598035 13 H 4.266478 4.209163 2.404946 3.652055 4.449831 14 H 3.780984 3.747365 3.017386 4.068812 3.536998 15 H 2.695260 4.775896 4.068991 3.017186 2.578658 16 H 3.327434 5.155873 3.650225 2.404590 3.722522 11 12 13 14 15 11 H 0.000000 12 H 3.658366 0.000000 13 H 5.156462 3.722120 0.000000 14 H 4.774041 2.577756 1.743303 0.000000 15 H 3.747790 3.539574 2.865551 2.260293 0.000000 16 H 4.209224 4.450420 2.289403 2.866396 1.743292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411899 3.1718707 2.1613380 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 224.7990167379 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) = -231.674211721 A.U. after 9 cycles Convg = 0.8942D-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= 9.14D-15 1.77D-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 0.006768105 -0.001157561 -0.000151676 2 6 0.001072708 0.000299087 0.000408468 3 6 -0.000131761 0.000967276 -0.000171067 4 6 0.000131613 0.000960552 -0.000158814 5 6 -0.001073199 0.000302671 0.000405956 6 6 -0.006767201 -0.001151709 -0.000162802 7 1 0.000749211 -0.000207966 -0.000020998 8 1 -0.000117552 0.000019017 0.000065032 9 1 0.000117287 0.000019900 0.000064938 10 1 -0.000807836 -0.000100125 -0.000039871 11 1 -0.000749208 -0.000206931 -0.000022355 12 1 0.000807987 -0.000100319 -0.000038810 13 1 -0.000014479 0.000045604 -0.000074304 14 1 -0.000017164 0.000133871 -0.000017035 15 1 0.000015921 0.000131040 -0.000015655 16 1 0.000015570 0.000045593 -0.000071006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768105 RMS 0.001455644 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 6.10226 # 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 1.584402 1.170820 -0.195729 2 6 0 1.404071 0.029565 0.431706 3 6 0 0.794678 -1.197000 -0.204042 4 6 0 -0.796043 -1.196480 -0.203368 5 6 0 -1.404121 0.031278 0.431385 6 6 0 -1.582982 1.172372 -0.196754 7 1 0 1.972417 2.038237 0.303399 8 1 0 1.641267 -0.042394 1.478560 9 1 0 -1.641634 -0.039732 1.478231 10 1 0 -1.335992 1.292920 -1.235358 11 1 0 -1.970087 2.040523 0.301806 12 1 0 1.337776 1.292237 -1.234316 13 1 0 1.143304 -2.085275 0.308005 14 1 0 1.128401 -1.268858 -1.231995 15 1 0 -1.130653 -1.269482 -1.230954 16 1 0 -1.144854 -2.083839 0.310130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314784 0.000000 3 C 2.496058 1.509966 0.000000 4 C 3.357184 2.597500 1.590722 0.000000 5 C 3.259309 2.808193 2.597528 1.509987 0.000000 6 C 3.167385 3.259365 3.356672 2.496153 1.314780 7 H 1.073358 2.091470 3.480133 4.287725 3.930048 8 H 2.068421 1.075799 2.209293 3.178250 3.221240 9 H 3.830781 3.221232 3.178825 2.209268 1.075798 10 H 3.102327 3.447190 3.435560 2.748393 2.091510 11 H 3.693009 3.930111 4.287350 3.480197 2.091452 12 H 1.074350 2.091498 2.748221 3.436531 3.447111 13 H 3.324225 2.134444 1.082943 2.193747 3.314272 14 H 2.689575 2.128332 1.083154 2.183300 3.297098 15 H 3.794507 3.297998 2.183278 1.083156 2.128410 16 H 4.277562 3.313348 2.193773 1.082938 2.134395 6 7 8 9 10 6 C 0.000000 7 H 3.693338 0.000000 8 H 3.831203 2.412404 0.000000 9 H 2.068384 4.331230 3.282902 0.000000 10 H 1.074353 3.724089 4.244112 3.038576 0.000000 11 H 1.073358 3.942506 4.331878 2.412326 1.823146 12 H 3.101891 1.823144 3.038592 4.243693 2.673768 13 H 4.277814 4.206044 2.406559 3.648227 4.465544 14 H 3.792483 3.742549 3.018998 4.065608 3.554709 15 H 2.690134 4.787932 4.065802 3.018786 2.570620 16 H 3.324425 5.168069 3.646257 2.406164 3.718544 11 12 13 14 15 11 H 0.000000 12 H 3.723112 0.000000 13 H 5.168700 3.718086 0.000000 14 H 4.785935 2.569640 1.743089 0.000000 15 H 3.743011 3.557465 2.864401 2.259055 0.000000 16 H 4.206119 4.466167 2.288160 2.865316 1.743077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6621448 3.1183097 2.1426356 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 224.3920292792 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= 1276121 trying DSYEV. SCF Done: E(RHF) = -231.675114654 A.U. after 10 cycles Convg = 0.5163D-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 9.40D-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= 8.68D-15 1.69D-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 0.005969502 -0.001149021 -0.000116528 2 6 0.000777837 0.000353739 0.000384975 3 6 -0.000099095 0.000880481 -0.000201896 4 6 0.000098488 0.000873389 -0.000188431 5 6 -0.000778080 0.000357287 0.000382997 6 6 -0.005968406 -0.001144556 -0.000128407 7 1 0.000630803 -0.000176265 -0.000005732 8 1 -0.000170220 0.000046014 0.000051717 9 1 0.000170073 0.000046971 0.000051666 10 1 -0.000767410 -0.000124670 -0.000023501 11 1 -0.000630700 -0.000175291 -0.000007229 12 1 0.000767498 -0.000124641 -0.000022382 13 1 -0.000009777 0.000042262 -0.000072770 14 1 -0.000013035 0.000127536 -0.000018366 15 1 0.000011610 0.000124558 -0.000016895 16 1 0.000010914 0.000042209 -0.000069218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969502 RMS 0.001286880 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.39291 # 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 1.610581 1.166272 -0.196524 2 6 0 1.406793 0.030460 0.433826 3 6 0 0.794243 -1.193112 -0.205022 4 6 0 -0.795613 -1.192626 -0.204283 5 6 0 -1.406844 0.032190 0.433497 6 6 0 -1.609156 1.167842 -0.197607 7 1 0 2.004735 2.030378 0.303511 8 1 0 1.630849 -0.040277 1.483718 9 1 0 -1.631221 -0.037558 1.483387 10 1 0 -1.376200 1.286906 -1.239775 11 1 0 -2.002393 2.032712 0.301829 12 1 0 1.377988 1.286233 -1.238669 13 1 0 1.142888 -2.083156 0.304129 14 1 0 1.127890 -1.262007 -1.233208 15 1 0 -1.130223 -1.262799 -1.232071 16 1 0 -1.144370 -2.081713 0.306452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314891 0.000000 3 C 2.496632 1.510123 0.000000 4 C 3.369603 2.598790 1.589856 0.000000 5 C 3.284497 2.813637 2.598818 1.510146 0.000000 6 C 3.219737 3.284553 3.369048 2.496739 1.314887 7 H 1.073346 2.091456 3.480629 4.299716 3.955821 8 H 2.068668 1.075862 2.209249 3.172534 3.214933 9 H 3.844553 3.214923 3.173154 2.209220 1.075861 10 H 3.166036 3.482046 3.454277 2.749074 2.091673 11 H 3.748688 3.955880 4.299304 3.480700 2.091436 12 H 1.074502 2.091658 2.748878 3.455320 3.481961 13 H 3.320869 2.133973 1.083036 2.193015 3.315503 14 H 2.684072 2.127736 1.083159 2.182513 3.298140 15 H 3.805884 3.299118 2.182489 1.083161 2.127823 16 H 4.288606 3.314503 2.193043 1.083031 2.133920 6 7 8 9 10 6 C 0.000000 7 H 3.749039 0.000000 8 H 3.845001 2.412528 0.000000 9 H 2.068626 4.346107 3.262071 0.000000 10 H 1.074505 3.790146 4.268627 3.038890 0.000000 11 H 1.073346 4.007129 4.346791 2.412439 1.823428 12 H 3.165574 1.823426 3.038907 4.268179 2.754189 13 H 4.288878 4.202849 2.408919 3.642912 4.481826 14 H 3.803689 3.737668 3.021139 4.061017 3.573159 15 H 2.684680 4.799061 4.061230 3.020914 2.561554 16 H 3.321100 5.179397 3.640777 2.408479 3.713779 11 12 13 14 15 11 H 0.000000 12 H 3.789109 0.000000 13 H 5.180074 3.713257 0.000000 14 H 4.796893 2.560489 1.742962 0.000000 15 H 3.738171 3.576133 2.863553 2.258114 0.000000 16 H 4.202941 4.482493 2.287260 2.864548 1.742949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6841337 3.0673249 2.1250138 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 224.0143283229 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= 1276121 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 1276121 trying DSYEV. SCF Done: E(RHF) = -231.675921015 A.U. after 10 cycles Convg = 0.4947D-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 1.42D-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 9.18D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.60D-08. Inverted reduced A of dimension 314 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 0.005289305 -0.001139288 -0.000082661 2 6 0.000510250 0.000407852 0.000359087 3 6 -0.000078676 0.000796861 -0.000227710 4 6 0.000077595 0.000789318 -0.000212930 5 6 -0.000510155 0.000411493 0.000357554 6 6 -0.005288085 -0.001136066 -0.000095455 7 1 0.000533448 -0.000149232 0.000006287 8 1 -0.000215494 0.000070947 0.000029977 9 1 0.000215509 0.000072014 0.000029923 10 1 -0.000731501 -0.000146081 0.000001258 11 1 -0.000533241 -0.000148282 0.000004640 12 1 0.000731478 -0.000145823 0.000002410 13 1 -0.000005918 0.000039412 -0.000070014 14 1 -0.000009004 0.000120360 -0.000018883 15 1 0.000007377 0.000117202 -0.000017311 16 1 0.000007113 0.000039314 -0.000066171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289305 RMS 0.001144716 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.68356 # 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 1.636471 1.161373 -0.197197 2 6 0 1.408504 0.031657 0.436020 3 6 0 0.793846 -1.189203 -0.206225 4 6 0 -0.795223 -1.188758 -0.205407 5 6 0 -1.408555 0.033405 0.435685 6 6 0 -1.635039 1.162957 -0.198348 7 1 0 2.035037 2.022698 0.304119 8 1 0 1.616967 -0.036831 1.489339 9 1 0 -1.617336 -0.034041 1.489008 10 1 0 -1.418598 1.279403 -1.244502 11 1 0 -2.032676 2.025083 0.302328 12 1 0 1.420385 1.278755 -1.243317 13 1 0 1.142651 -2.080942 0.300044 14 1 0 1.127547 -1.254871 -1.234606 15 1 0 -1.129983 -1.255861 -1.233353 16 1 0 -1.144051 -2.079490 0.302604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314987 0.000000 3 C 2.497059 1.510225 0.000000 4 C 3.381763 2.599471 1.589069 0.000000 5 C 3.308328 2.817059 2.599498 1.510251 0.000000 6 C 3.271511 3.308385 3.381153 2.497179 1.314983 7 H 1.073337 2.091456 3.480993 4.310851 3.979060 8 H 2.068931 1.075931 2.209169 3.165085 3.204513 9 H 3.854810 3.204497 3.165756 2.209136 1.075930 10 H 3.231753 3.517603 3.473750 2.749570 2.091804 11 H 3.802390 3.979113 4.310393 3.481071 2.091433 12 H 1.074634 2.091786 2.749350 3.474881 3.517505 13 H 3.317185 2.133598 1.083131 2.192448 3.316250 14 H 2.678331 2.127224 1.083160 2.181896 3.298688 15 H 3.817055 3.299761 2.181869 1.083162 2.127321 16 H 4.299337 3.315159 2.192479 1.083125 2.133541 6 7 8 9 10 6 C 0.000000 7 H 3.802773 0.000000 8 H 3.855298 2.412714 0.000000 9 H 2.068885 4.355911 3.234304 0.000000 10 H 1.074637 3.857241 4.291971 3.039195 0.000000 11 H 1.073338 4.067715 4.356648 2.412614 1.823681 12 H 3.231251 1.823679 3.039214 4.291477 2.838983 13 H 4.299632 4.199551 2.412009 3.636064 4.498615 14 H 3.814656 3.732783 3.023745 4.054982 3.592422 15 H 2.678991 4.809378 4.055221 3.023508 2.551663 16 H 3.317451 5.189851 3.633734 2.411517 3.708245 11 12 13 14 15 11 H 0.000000 12 H 3.856119 0.000000 13 H 5.190583 3.707650 0.000000 14 H 4.807003 2.550508 1.742921 0.000000 15 H 3.733331 3.595658 2.863028 2.257531 0.000000 16 H 4.199664 4.499335 2.286704 2.864118 1.742908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7071051 3.0190980 2.1085264 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 223.6683379991 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= 1276121 trying DSYEV. SCF Done: E(RHF) = -231.676647622 A.U. after 10 cycles Convg = 0.3861D-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. 23 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= 7.89D-15 1.51D-08. Inverted reduced A of dimension 314 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 0.004714385 -0.001128208 -0.000050036 2 6 0.000283182 0.000458263 0.000330215 3 6 -0.000066357 0.000719928 -0.000246949 4 6 0.000064801 0.000711878 -0.000230726 5 6 -0.000282642 0.000462191 0.000329052 6 6 -0.004713138 -0.001126114 -0.000063933 7 1 0.000454352 -0.000126927 0.000014799 8 1 -0.000251227 0.000093031 0.000000767 9 1 0.000251452 0.000094255 0.000000637 10 1 -0.000698353 -0.000164306 0.000033088 11 1 -0.000454041 -0.000125972 0.000012979 12 1 0.000698168 -0.000163804 0.000034221 13 1 -0.000002907 0.000037003 -0.000066264 14 1 -0.000005286 0.000112644 -0.000018724 15 1 0.000003437 0.000109277 -0.000017037 16 1 0.000004173 0.000036861 -0.000062089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714385 RMS 0.001026645 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.97420 # 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 1.662010 1.156147 -0.197707 2 6 0 1.409192 0.033169 0.438226 3 6 0 0.793467 -1.185310 -0.207637 4 6 0 -0.794855 -1.184913 -0.206723 5 6 0 -1.409240 0.034940 0.437886 6 6 0 -1.660569 1.157741 -0.198940 7 1 0 2.063431 2.015209 0.305200 8 1 0 1.599836 -0.032044 1.495195 9 1 0 -1.600187 -0.029164 1.494867 10 1 0 -1.462901 1.270459 -1.249323 11 1 0 -2.061041 2.017649 0.303277 12 1 0 1.464677 1.269856 -1.248043 13 1 0 1.142579 -2.078620 0.295850 14 1 0 1.127386 -1.247574 -1.236157 15 1 0 -1.129949 -1.248797 -1.234763 16 1 0 -1.143885 -2.077158 0.298691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315070 0.000000 3 C 2.497376 1.510281 0.000000 4 C 3.393645 2.599520 1.588322 0.000000 5 C 3.330715 2.818433 2.599544 1.510308 0.000000 6 C 3.322580 3.330778 3.392971 2.497508 1.315065 7 H 1.073332 2.091460 3.481254 4.321185 3.999814 8 H 2.069198 1.076002 2.209047 3.155974 3.190130 9 H 3.861566 3.190100 3.156703 2.209010 1.076002 10 H 3.299096 3.553538 3.493867 2.749937 2.091904 11 H 3.854125 3.999862 4.320671 3.481340 2.091435 12 H 1.074745 2.091884 2.749693 3.495100 3.553417 13 H 3.313175 2.133309 1.083227 2.192018 3.316488 14 H 2.672467 2.126799 1.083158 2.181438 3.298747 15 H 3.828090 3.299934 2.181409 1.083160 2.126908 16 H 4.309723 3.315291 2.192052 1.083221 2.133248 6 7 8 9 10 6 C 0.000000 7 H 3.854554 0.000000 8 H 3.862114 2.412935 0.000000 9 H 2.069147 4.360832 3.200024 0.000000 10 H 1.074748 3.925074 4.313845 3.039482 0.000000 11 H 1.073332 4.124473 4.361644 2.412824 1.823905 12 H 3.298538 1.823903 3.039502 4.313282 2.927578 13 H 4.310045 4.196128 2.415779 3.627765 4.515797 14 H 3.825448 3.727964 3.026715 4.047551 3.612513 15 H 2.673183 4.819013 4.047824 3.026468 2.541204 16 H 3.313483 5.199459 3.625205 2.415229 3.701981 11 12 13 14 15 11 H 0.000000 12 H 3.923834 0.000000 13 H 5.200256 3.701303 0.000000 14 H 4.816389 2.539953 1.742960 0.000000 15 H 3.728561 3.616057 2.862824 2.257335 0.000000 16 H 4.196265 4.516579 2.286466 2.864025 1.742945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7310625 2.9736365 2.0931400 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 223.3545144734 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= 1276121 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 1276121 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 1276121 trying DSYEV. SCF Done: E(RHF) = -231.677308632 A.U. after 10 cycles Convg = 0.2838D-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 4.50D-06. 23 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= 7.56D-15 1.46D-08. Inverted reduced A of dimension 314 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 0.004230676 -0.001114775 -0.000018414 2 6 0.000103723 0.000502206 0.000297498 3 6 -0.000059162 0.000651518 -0.000258706 4 6 0.000057140 0.000642922 -0.000240879 5 6 -0.000102615 0.000506670 0.000296639 6 6 -0.004229518 -0.001113728 -0.000033624 7 1 0.000390929 -0.000109222 0.000020037 8 1 -0.000275819 0.000111457 -0.000033324 9 1 0.000276305 0.000112895 -0.000033633 10 1 -0.000665988 -0.000178924 0.000069227 11 1 -0.000390517 -0.000108235 0.000018010 12 1 0.000665585 -0.000178150 0.000070260 13 1 -0.000000722 0.000035014 -0.000061691 14 1 -0.000002057 0.000104561 -0.000018043 15 1 -0.000000035 0.000100954 -0.000016215 16 1 0.000002075 0.000034836 -0.000057142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230676 RMS 0.000929259 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.26484 # 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 1.687171 1.150624 -0.198018 2 6 0 1.408943 0.034994 0.440372 3 6 0 0.793091 -1.181453 -0.209228 4 6 0 -0.794495 -1.181111 -0.208199 5 6 0 -1.408983 0.036793 0.440027 6 6 0 -1.685723 1.152223 -0.199349 7 1 0 2.090133 2.007894 0.306705 8 1 0 1.579902 -0.025979 1.501025 9 1 0 -1.580215 -0.022983 1.500703 10 1 0 -1.508741 1.260179 -1.254004 11 1 0 -2.087706 2.010395 0.304622 12 1 0 1.510491 1.259644 -1.252610 13 1 0 1.142648 -2.076176 0.291647 14 1 0 1.127402 -1.240243 -1.237819 15 1 0 -1.130121 -1.241738 -1.236257 16 1 0 -1.143843 -2.074700 0.294825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315137 0.000000 3 C 2.497617 1.510296 0.000000 4 C 3.405255 2.598979 1.587587 0.000000 5 C 3.351700 2.817926 2.598997 1.510325 0.000000 6 C 3.372895 3.351776 3.404506 2.497762 1.315132 7 H 1.073329 2.091464 3.481442 4.330815 4.018312 8 H 2.069456 1.076071 2.208881 3.145399 3.172237 9 H 3.865077 3.172180 3.146188 2.208838 1.076070 10 H 3.367635 3.589550 3.514478 2.750228 2.091977 11 H 3.904042 4.018356 4.330234 3.481536 2.091436 12 H 1.074833 2.091954 2.749957 3.515827 3.589389 13 H 3.308854 2.133089 1.083325 2.191691 3.316243 14 H 2.666604 2.126457 1.083153 2.181124 3.298369 15 H 3.839072 3.299693 2.181094 1.083155 2.126578 16 H 4.319751 3.314921 2.191728 1.083318 2.133022 6 7 8 9 10 6 C 0.000000 7 H 3.904530 0.000000 8 H 3.865713 2.413167 0.000000 9 H 2.069400 4.361370 3.160118 0.000000 10 H 1.074837 3.993343 4.334063 3.039741 0.000000 11 H 1.073329 4.177840 4.362286 2.413044 1.824100 12 H 3.366999 1.824097 3.039762 4.333397 3.019232 13 H 4.320106 4.192562 2.420143 3.618204 4.533229 14 H 3.836143 3.723278 3.029927 4.038864 3.633404 15 H 2.667382 4.828134 4.039184 3.029670 2.530466 16 H 3.309210 5.208293 3.615378 2.419526 3.695056 11 12 13 14 15 11 H 0.000000 12 H 3.991944 0.000000 13 H 5.209166 3.694284 0.000000 14 H 4.825214 2.529113 1.743067 0.000000 15 H 3.723929 3.637308 2.862910 2.257524 0.000000 16 H 4.192728 4.534081 2.286493 2.864240 1.743051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7560662 2.9307639 2.0787316 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 223.0711244842 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= 1276121 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 1276121 trying DSYEV. SCF Done: E(RHF) = -231.677915163 A.U. after 10 cycles Convg = 0.2538D-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. 22 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= 7.31D-15 1.45D-08. Inverted reduced A of dimension 313 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 0.003823278 -0.001097968 0.000012425 2 6 -0.000026328 0.000537716 0.000260272 3 6 -0.000054931 0.000592182 -0.000262880 4 6 0.000052452 0.000583006 -0.000243243 5 6 0.000028141 0.000543018 0.000259646 6 6 -0.003822342 -0.001097921 -0.000004331 7 1 0.000340729 -0.000095661 0.000022670 8 1 -0.000288479 0.000125607 -0.000068729 9 1 0.000289274 0.000127326 -0.000069346 10 1 -0.000632604 -0.000189490 0.000106141 11 1 -0.000340220 -0.000094619 0.000020394 12 1 0.000631931 -0.000188405 0.000106967 13 1 0.000000708 0.000033412 -0.000056477 14 1 0.000000562 0.000096234 -0.000017005 15 1 -0.000002921 0.000092352 -0.000015002 16 1 0.000000752 0.000033211 -0.000051500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823278 RMS 0.000848571 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.55551 # 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 1.711974 1.144835 -0.198101 2 6 0 1.407913 0.037114 0.442387 3 6 0 0.792712 -1.177636 -0.210959 4 6 0 -0.794135 -1.177359 -0.209794 5 6 0 -1.407940 0.038949 0.442038 6 6 0 -1.710521 1.146434 -0.199548 7 1 0 2.115460 2.000706 0.308571 8 1 0 1.557771 -0.018757 1.506568 9 1 0 -1.558021 -0.015612 1.506255 10 1 0 -1.555722 1.248706 -1.258318 11 1 0 -2.112983 2.003276 0.306297 12 1 0 1.557424 1.248269 -1.256790 13 1 0 1.142824 -2.073592 0.287532 14 1 0 1.127578 -1.232991 -1.239554 15 1 0 -1.130485 -1.234806 -1.237791 16 1 0 -1.143890 -2.072098 0.291109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315190 0.000000 3 C 2.497815 1.510282 0.000000 4 C 3.416621 2.597942 1.586848 0.000000 5 C 3.371442 2.815854 2.597952 1.510313 0.000000 6 C 3.422495 3.371543 3.415788 2.497975 1.315184 7 H 1.073328 2.091464 3.481585 4.339878 4.034928 8 H 2.069691 1.076132 2.208668 3.133643 3.151507 9 H 3.865790 3.151406 3.134497 2.208619 1.076132 10 H 3.436959 3.625395 3.535426 2.750492 2.092023 11 H 3.952421 4.034975 4.339219 3.481687 2.091433 12 H 1.074898 2.091997 2.750193 3.536905 3.625169 13 H 3.304247 2.132917 1.083425 2.191433 3.315584 14 H 2.660864 2.126189 1.083146 2.180936 3.297640 15 H 3.850093 3.299128 2.180903 1.083148 2.126325 16 H 4.329428 3.314116 2.191475 1.083417 2.132844 6 7 8 9 10 6 C 0.000000 7 H 3.952985 0.000000 8 H 3.866553 2.413389 0.000000 9 H 2.069630 4.358262 3.115794 0.000000 10 H 1.074903 4.061800 4.352574 3.039962 0.000000 11 H 1.073328 4.228444 4.359324 2.413253 1.824263 12 H 3.436217 1.824259 3.039984 4.351759 3.113146 13 H 4.329826 4.188839 2.424990 3.607649 4.550766 14 H 3.846826 3.718790 3.033252 4.029133 3.655033 15 H 2.661708 4.836934 4.029516 3.032987 2.519737 16 H 3.304658 5.216455 3.604514 2.424298 3.687556 11 12 13 14 15 11 H 0.000000 12 H 4.060192 0.000000 13 H 5.217421 3.686676 0.000000 14 H 4.833664 2.518276 1.743225 0.000000 15 H 3.719500 3.659354 2.863234 2.258064 0.000000 16 H 4.189039 4.551694 2.286717 2.864715 1.743208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7822282 2.8901483 2.0651065 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 222.8145103652 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) = -231.678475305 A.U. after 10 cycles Convg = 0.2625D-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= 6.87D-03 1.71D-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. 22 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= 7.07D-15 1.42D-08. Inverted reduced A of dimension 313 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 0.003477184 -0.001077139 0.000042455 2 6 -0.000109203 0.000563730 0.000218545 3 6 -0.000052130 0.000541608 -0.000260103 4 6 0.000049204 0.000531806 -0.000238381 5 6 0.000111865 0.000570224 0.000218069 6 6 -0.003476609 -0.001078089 0.000023893 7 1 0.000301417 -0.000085544 0.000023568 8 1 -0.000289381 0.000135205 -0.000101879 9 1 0.000290525 0.000137286 -0.000102955 10 1 -0.000596906 -0.000195788 0.000140430 11 1 -0.000300820 -0.000084423 0.000020992 12 1 0.000595918 -0.000194341 0.000140917 13 1 0.000001491 0.000032136 -0.000050852 14 1 0.000002501 0.000087800 -0.000015771 15 1 -0.000005155 0.000083595 -0.000013545 16 1 0.000000097 0.000031935 -0.000045382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477184 RMS 0.000780531 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 7.84619 # 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 1.736477 1.138805 -0.197938 2 6 0 1.406311 0.039503 0.444211 3 6 0 0.792326 -1.173848 -0.212791 4 6 0 -0.793773 -1.173644 -0.211462 5 6 0 -1.406315 0.041385 0.443856 6 6 0 -1.735022 1.140398 -0.199524 7 1 0 2.139781 1.993577 0.310733 8 1 0 1.534128 -0.010537 1.511603 9 1 0 -1.534281 -0.007199 1.511298 10 1 0 -1.603460 1.236203 -1.262078 11 1 0 -2.137243 1.996226 0.308228 12 1 0 1.605084 1.235900 -1.260390 13 1 0 1.143070 -2.070856 0.283580 14 1 0 1.127880 -1.225903 -1.241324 15 1 0 -1.131016 -1.228094 -1.239321 16 1 0 -1.143984 -2.069337 0.287632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315230 0.000000 3 C 2.498001 1.510248 0.000000 4 C 3.427794 2.596537 1.586099 0.000000 5 C 3.390188 2.812626 2.596536 1.510280 0.000000 6 C 3.471500 3.390330 3.426864 2.498176 1.315224 7 H 1.073328 2.091459 3.481708 4.348531 4.050132 8 H 2.069894 1.076182 2.208415 3.121041 3.128735 9 H 3.864282 3.128568 3.121963 2.208359 1.076182 10 H 3.506716 3.660905 3.556562 2.750772 2.092048 11 H 3.999635 4.050189 4.347781 3.481819 2.091423 12 H 1.074940 2.092018 2.750441 3.558184 3.660580 13 H 3.299381 2.132771 1.083526 2.191214 3.314607 14 H 2.655352 2.125983 1.083138 2.180848 3.296665 15 H 3.861245 3.298350 2.180814 1.083139 2.126136 16 H 4.338780 3.312964 2.191260 1.083517 2.132691 6 7 8 9 10 6 C 0.000000 7 H 4.000297 0.000000 8 H 3.865223 2.413582 0.000000 9 H 2.069828 4.352378 3.068411 0.000000 10 H 1.074946 4.130279 4.369453 3.040140 0.000000 11 H 1.073329 4.277026 4.353639 2.413432 1.824396 12 H 3.505834 1.824391 3.040162 4.368428 3.208544 13 H 4.339235 4.184947 2.430202 3.596412 4.568273 14 H 3.857582 3.714549 3.036570 4.018616 3.677311 15 H 2.656268 4.845611 4.019082 3.036299 2.509279 16 H 3.299855 5.224071 3.592917 2.429424 3.679580 11 12 13 14 15 11 H 0.000000 12 H 4.128399 0.000000 13 H 5.225152 3.678578 0.000000 14 H 4.841927 2.507700 1.743418 0.000000 15 H 3.715325 3.682113 2.863729 2.258899 0.000000 16 H 4.185187 4.569283 2.287059 2.865390 1.743400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8096995 2.8513606 2.0520292 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 222.5797068214 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) = -231.678994509 A.U. after 10 cycles Convg = 0.2725D-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 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 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= 6.86D-15 1.39D-08. Inverted reduced A of dimension 313 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 0.003178260 -0.001052019 0.000071303 2 6 -0.000149836 0.000579936 0.000173233 3 6 -0.000049742 0.000498977 -0.000251513 4 6 0.000046372 0.000488472 -0.000227332 5 6 0.000153500 0.000588035 0.000172805 6 6 -0.003178179 -0.001054015 0.000050633 7 1 0.000270790 -0.000078090 0.000023542 8 1 -0.000279603 0.000140335 -0.000129993 9 1 0.000281128 0.000142871 -0.000131700 10 1 -0.000558246 -0.000197912 0.000169498 11 1 -0.000270112 -0.000076862 0.000020607 12 1 0.000556907 -0.000196040 0.000169498 13 1 0.000001761 0.000031106 -0.000045096 14 1 0.000003737 0.000079433 -0.000014478 15 1 -0.000006723 0.000074841 -0.000011967 16 1 -0.000000013 0.000030931 -0.000039040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178260 RMS 0.000721516 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 8.13689 # 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 1.760763 1.132555 -0.197520 2 6 0 1.404362 0.042127 0.445796 3 6 0 0.791932 -1.170065 -0.214685 4 6 0 -0.793409 -1.169947 -0.213160 5 6 0 -1.404333 0.044072 0.445435 6 6 0 -1.759312 1.134135 -0.199271 7 1 0 2.163486 1.986421 0.313130 8 1 0 1.509664 -0.001495 1.515962 9 1 0 -1.509677 0.002092 1.515663 10 1 0 -1.651605 1.222831 -1.265147 11 1 0 -2.160875 1.989163 0.310348 12 1 0 1.653115 1.222709 -1.263272 13 1 0 1.143350 -2.067953 0.279837 14 1 0 1.128272 -1.219034 -1.243104 15 1 0 -1.131686 -1.221673 -1.240810 16 1 0 -1.144085 -2.066399 0.284462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315261 0.000000 3 C 2.498197 1.510204 0.000000 4 C 3.438831 2.594907 1.585342 0.000000 5 C 3.408228 2.808696 2.594892 1.510237 0.000000 6 C 3.520076 3.408435 3.437793 2.498390 1.315254 7 H 1.073330 2.091447 3.481832 4.356934 4.064426 8 H 2.070058 1.076219 2.208130 3.107940 3.104752 9 H 3.861182 3.104487 3.108933 2.208063 1.076219 10 H 3.576623 3.695987 3.577749 2.751101 2.092058 11 H 4.046103 4.064506 4.356082 3.481953 2.091407 12 H 1.074962 2.092024 2.750734 3.579527 3.695517 13 H 3.294287 2.132630 1.083629 2.191005 3.313422 14 H 2.650144 2.125826 1.083129 2.180838 3.295556 15 H 3.872610 3.297479 2.180802 1.083130 2.125998 16 H 4.347846 3.311570 2.191056 1.083618 2.132541 6 7 8 9 10 6 C 0.000000 7 H 4.046887 0.000000 8 H 3.862368 2.413731 0.000000 9 H 2.069986 4.344626 3.019343 0.000000 10 H 1.074969 4.198684 4.384879 3.040272 0.000000 11 H 1.073330 4.324363 4.346157 2.413565 1.824501 12 H 3.575556 1.824495 3.040295 4.383564 3.304720 13 H 4.348375 4.180878 2.435661 3.584817 4.585631 14 H 3.868479 3.710590 3.039787 4.007583 3.700122 15 H 2.651141 4.854354 4.008161 3.039510 2.499301 16 H 3.294833 5.231272 3.580895 2.434784 3.671226 11 12 13 14 15 11 H 0.000000 12 H 4.196457 0.000000 13 H 5.232498 3.670082 0.000000 14 H 4.850178 2.497594 1.743628 0.000000 15 H 3.711440 3.705485 2.864323 2.259960 0.000000 16 H 4.181163 4.586724 2.287441 2.866198 1.743609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8386543 2.8139373 2.0392551 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 222.3611451351 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) = -231.679476181 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. 22 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= 6.68D-15 1.37D-08. Inverted reduced A of dimension 313 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 0.002914060 -0.001022542 0.000098317 2 6 -0.000154812 0.000586514 0.000126036 3 6 -0.000047166 0.000463225 -0.000238526 4 6 0.000043335 0.000451888 -0.000211368 5 6 0.000159630 0.000596700 0.000125537 6 6 -0.002914587 -0.001025694 0.000075169 7 1 0.000246800 -0.000072587 0.000023193 8 1 -0.000260917 0.000141359 -0.000151360 9 1 0.000262845 0.000144461 -0.000153889 10 1 -0.000516609 -0.000196216 0.000191761 11 1 -0.000246053 -0.000071217 0.000019833 12 1 0.000514896 -0.000193840 0.000191107 13 1 0.000001652 0.000030230 -0.000039498 14 1 0.000004291 0.000071341 -0.000013229 15 1 -0.000007662 0.000066267 -0.000010352 16 1 0.000000295 0.000030112 -0.000032730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914587 RMS 0.000668614 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.42759 # 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 1.784923 1.126099 -0.196847 2 6 0 1.402294 0.044949 0.447114 3 6 0 0.791533 -1.166254 -0.216611 4 6 0 -0.793047 -1.166236 -0.214845 5 6 0 -1.402216 0.046978 0.446744 6 6 0 -1.783482 1.127657 -0.198799 7 1 0 2.186944 1.979151 0.315715 8 1 0 1.485033 0.008190 1.519540 9 1 0 -1.484850 0.012102 1.519242 10 1 0 -1.699848 1.208738 -1.267444 11 1 0 -2.184245 1.982004 0.312593 12 1 0 1.701195 1.208856 -1.265348 13 1 0 1.143633 -2.064876 0.276321 14 1 0 1.128708 -1.212402 -1.244877 15 1 0 -1.132462 -1.215581 -1.242228 16 1 0 -1.144153 -2.063272 0.281644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315285 0.000000 3 C 2.498419 1.510157 0.000000 4 C 3.449790 2.593199 1.584581 0.000000 5 C 3.425867 2.804510 2.593166 1.510190 0.000000 6 C 3.568406 3.426168 3.448631 2.498633 1.315278 7 H 1.073331 2.091430 3.481970 4.365238 4.078300 8 H 2.070178 1.076241 2.207823 3.094676 3.080357 9 H 3.857119 3.079957 3.095744 2.207744 1.076243 10 H 3.646455 3.730603 3.598864 2.751500 2.092059 11 H 4.092236 4.078423 4.364269 3.482102 2.091385 12 H 1.074966 2.092020 2.751088 3.600814 3.729930 13 H 3.288990 2.132472 1.083732 2.190783 3.312147 14 H 2.645293 2.125704 1.083119 2.180880 3.294419 15 H 3.884252 3.296634 2.180844 1.083121 2.125899 16 H 4.356665 3.310040 2.190840 1.083721 2.132372 6 7 8 9 10 6 C 0.000000 7 H 4.093171 0.000000 8 H 3.858638 2.413827 0.000000 9 H 2.070099 4.335877 2.969885 0.000000 10 H 1.074975 4.266976 4.399098 3.040359 0.000000 11 H 1.073331 4.371191 4.337771 2.413642 1.824581 12 H 3.645147 1.824573 3.040382 4.397391 3.401044 13 H 4.357294 4.176626 2.441260 3.573180 4.602732 14 H 3.879563 3.706929 3.042830 3.996305 3.723326 15 H 2.646382 4.863327 3.997031 3.042548 2.489957 16 H 3.289620 5.238182 3.568747 2.440267 3.662584 11 12 13 14 15 11 H 0.000000 12 H 4.264305 0.000000 13 H 5.239592 3.661275 0.000000 14 H 4.858560 2.488102 1.743840 0.000000 15 H 3.707865 3.729348 2.864943 2.261173 0.000000 16 H 4.176962 4.603913 2.287793 2.867079 1.743819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8692729 2.7774332 2.0265565 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 222.1532565961 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= 1276121 trying DSYEV. SCF Done: E(RHF) = -231.679922333 A.U. after 10 cycles Convg = 0.2873D-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. 23 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= 6.48D-15 1.33D-08. Inverted reduced A of dimension 314 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 0.002674299 -0.000988706 0.000122756 2 6 -0.000131647 0.000583960 0.000079108 3 6 -0.000044108 0.000433184 -0.000222659 4 6 0.000039772 0.000420804 -0.000191809 5 6 0.000137779 0.000596805 0.000078402 6 6 -0.002675519 -0.000993202 0.000096647 7 1 0.000227592 -0.000068465 0.000022880 8 1 -0.000235526 0.000138816 -0.000165268 9 1 0.000237873 0.000142617 -0.000168835 10 1 -0.000472505 -0.000191226 0.000206550 11 1 -0.000226785 -0.000066902 0.000019013 12 1 0.000470403 -0.000188246 0.000205055 13 1 0.000001300 0.000029409 -0.000034326 14 1 0.000004221 0.000063730 -0.000012096 15 1 -0.000008050 0.000058042 -0.000008750 16 1 0.000000901 0.000029381 -0.000026668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675519 RMS 0.000619687 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.71830 # 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 1.809039 1.119444 -0.195927 2 6 0 1.400316 0.047931 0.448151 3 6 0 0.791133 -1.162379 -0.218545 4 6 0 -0.792692 -1.162479 -0.216482 5 6 0 -1.400172 0.050074 0.447767 6 6 0 -1.807619 1.120971 -0.198123 7 1 0 2.210481 1.971679 0.318448 8 1 0 1.460820 0.018342 1.522291 9 1 0 -1.460372 0.022682 1.521984 10 1 0 -1.747917 1.194052 -1.268940 11 1 0 -2.207677 1.974668 0.314906 12 1 0 1.749038 1.194489 -1.266581 13 1 0 1.143893 -2.061617 0.273018 14 1 0 1.129139 -1.205994 -1.246640 15 1 0 -1.133316 -1.209835 -1.243549 16 1 0 -1.144151 -2.059944 0.279208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315306 0.000000 3 C 2.498671 1.510113 0.000000 4 C 3.460722 2.591547 1.583827 0.000000 5 C 3.443389 2.800489 2.591492 1.510147 0.000000 6 C 3.616659 3.443826 3.459424 2.498911 1.315298 7 H 1.073332 2.091410 3.482130 4.373574 4.092200 8 H 2.070254 1.076249 2.207508 3.081556 3.056285 9 H 3.852682 3.055699 3.082708 2.207413 1.076251 10 H 3.716028 3.764754 3.619789 2.751974 2.092056 11 H 4.138402 4.092394 4.372470 3.482276 2.091358 12 H 1.074957 2.092010 2.751507 3.621933 3.763801 13 H 3.283516 2.132281 1.083837 2.190530 3.310897 14 H 2.640818 2.125601 1.083111 2.180953 3.293347 15 H 3.896217 3.295925 2.180915 1.083113 2.125825 16 H 4.365271 3.308473 2.190595 1.083825 2.132167 6 7 8 9 10 6 C 0.000000 7 H 4.139527 0.000000 8 H 3.854647 2.413867 0.000000 9 H 2.070166 4.326922 2.921195 0.000000 10 H 1.074967 4.335138 4.412398 3.040403 0.000000 11 H 1.073333 4.418161 4.329302 2.413659 1.824640 12 H 3.714407 1.824629 3.040427 4.410164 3.496956 13 H 4.366035 4.172188 2.446908 3.561800 4.619479 14 H 3.890849 3.703566 3.045651 3.985034 3.746755 15 H 2.642018 4.872663 3.985954 3.045364 2.481341 16 H 3.284244 5.244910 3.556740 2.445777 3.653736 11 12 13 14 15 11 H 0.000000 12 H 4.331902 0.000000 13 H 5.246558 3.652231 0.000000 14 H 4.867174 2.479312 1.744038 0.000000 15 H 3.704604 3.753568 2.865517 2.262461 0.000000 16 H 4.172584 4.620751 2.288053 2.867977 1.744016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9017265 2.7414598 2.0137398 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 221.9509172526 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) = -231.680334150 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. 22 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= 6.34D-15 1.31D-08. Inverted reduced A of dimension 313 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 0.002451018 -0.000950531 0.000143987 2 6 -0.000088348 0.000572997 0.000034677 3 6 -0.000040515 0.000407645 -0.000205429 4 6 0.000035579 0.000393893 -0.000169882 5 6 0.000095970 0.000589209 0.000033616 6 6 -0.002452980 -0.000956658 0.000114261 7 1 0.000211532 -0.000065300 0.000022760 8 1 -0.000205828 0.000133341 -0.000171802 9 1 0.000208610 0.000138012 -0.000176669 10 1 -0.000426833 -0.000183568 0.000213942 11 1 -0.000210671 -0.000063476 0.000018280 12 1 0.000424333 -0.000179847 0.000211379 13 1 0.000000830 0.000028553 -0.000029801 14 1 0.000003610 0.000056786 -0.000011134 15 1 -0.000008004 0.000050295 -0.000007178 16 1 0.000001699 0.000028652 -0.000021007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452980 RMS 0.000573307 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.00901 # 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 1.833177 1.112596 -0.194772 2 6 0 1.398616 0.051035 0.448910 3 6 0 0.790735 -1.158400 -0.220476 4 6 0 -0.792350 -1.158644 -0.218037 5 6 0 -1.398379 0.053331 0.448505 6 6 0 -1.831791 1.114078 -0.197271 7 1 0 2.234363 1.963925 0.321304 8 1 0 1.437525 0.028797 1.524220 9 1 0 -1.436721 0.033705 1.523890 10 1 0 -1.795576 1.178877 -1.269655 11 1 0 -2.231432 1.967083 0.317235 12 1 0 1.796388 1.179739 -1.266978 13 1 0 1.144114 -2.058179 0.269884 14 1 0 1.129516 -1.199763 -1.248401 15 1 0 -1.134228 -1.204439 -1.244750 16 1 0 -1.144045 -2.056408 0.277172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315325 0.000000 3 C 2.498953 1.510076 0.000000 4 C 3.471666 2.590072 1.583087 0.000000 5 C 3.461041 2.796997 2.589990 1.510110 0.000000 6 C 3.664969 3.461668 3.470207 2.499227 1.315317 7 H 1.073334 2.091388 3.482312 4.382045 4.106503 8 H 2.070288 1.076244 2.207201 3.068846 3.033169 9 H 3.848381 3.032330 3.070095 2.207083 1.076247 10 H 3.785183 3.798467 3.640417 2.752519 2.092054 11 H 4.184895 4.106803 4.380784 3.482476 2.091328 12 H 1.074936 2.092001 2.751981 3.642785 3.797133 13 H 3.277885 2.132043 1.083943 2.190234 3.309781 14 H 2.636717 2.125505 1.083104 2.181035 3.292414 15 H 3.908529 3.295451 2.180995 1.083106 2.125765 16 H 4.373691 3.306953 2.190308 1.083929 2.131910 6 7 8 9 10 6 C 0.000000 7 H 4.186259 0.000000 8 H 3.850947 2.413851 0.000000 9 H 2.070189 4.318428 2.874250 0.000000 10 H 1.074949 4.403164 4.425083 3.040409 0.000000 11 H 1.073334 4.465798 4.321459 2.413614 1.824680 12 H 3.783156 1.824667 3.040434 4.422142 3.591965 13 H 4.374638 4.167566 2.452533 3.550946 4.635783 14 H 3.902316 3.700484 3.048221 3.973992 3.770217 15 H 2.638054 4.882464 3.975170 3.047928 2.473498 16 H 3.278731 5.251540 3.545097 2.451232 3.644754 11 12 13 14 15 11 H 0.000000 12 H 4.399202 0.000000 13 H 5.253502 3.643010 0.000000 14 H 4.876074 2.471253 1.744213 0.000000 15 H 3.701649 3.778003 2.865978 2.263752 0.000000 16 H 4.168033 4.637154 2.288172 2.868849 1.744189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9361633 2.7057109 2.0006571 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 221.7497631131 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) = -231.680712437 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. 22 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= 6.22D-15 1.30D-08. Inverted reduced A of dimension 313 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 0.002238514 -0.000908101 0.000161655 2 6 -0.000033010 0.000554568 -0.000005290 3 6 -0.000036502 0.000385399 -0.000188284 4 6 0.000030796 0.000369774 -0.000146624 5 6 0.000042337 0.000575062 -0.000006869 6 6 -0.002241228 -0.000916289 0.000127378 7 1 0.000197240 -0.000062789 0.000022847 8 1 -0.000174202 0.000125605 -0.000171667 9 1 0.000177447 0.000131376 -0.000178175 10 1 -0.000380736 -0.000173922 0.000214626 11 1 -0.000196326 -0.000060603 0.000017611 12 1 0.000377827 -0.000169274 0.000210705 13 1 0.000000356 0.000027590 -0.000026091 14 1 0.000002560 0.000050654 -0.000010386 15 1 -0.000007676 0.000043094 -0.000005627 16 1 0.000002602 0.000027858 -0.000015810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241228 RMS 0.000528609 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.29972 # 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 1.857377 1.105561 -0.193394 2 6 0 1.397344 0.054221 0.449404 3 6 0 0.790342 -1.154278 -0.222403 4 6 0 -0.792029 -1.154703 -0.219476 5 6 0 -1.396980 0.056728 0.448969 6 6 0 -1.856042 1.106979 -0.196279 7 1 0 2.258781 1.955823 0.324272 8 1 0 1.415544 0.039401 1.525375 9 1 0 -1.414262 0.045072 1.524998 10 1 0 -1.842627 1.163287 -1.269644 11 1 0 -2.255693 1.959196 0.319527 12 1 0 1.843022 1.164723 -1.266577 13 1 0 1.144292 -2.054567 0.266841 14 1 0 1.129784 -1.193636 -1.250182 15 1 0 -1.135189 -1.199391 -1.245804 16 1 0 -1.143804 -2.052659 0.275558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315347 0.000000 3 C 2.499255 1.510048 0.000000 4 C 3.482646 2.588871 1.582374 0.000000 5 C 3.479012 2.794325 2.588755 1.510083 0.000000 6 C 3.713421 3.479903 3.480993 2.499573 1.315337 7 H 1.073335 2.091369 3.482512 4.390726 4.121492 8 H 2.070285 1.076227 2.206915 3.056758 3.011518 9 H 3.844625 3.010335 3.058125 2.206768 1.076231 10 H 3.853787 3.831784 3.660648 2.753123 2.092058 11 H 4.231918 4.121951 4.389275 3.482700 2.091298 12 H 1.074908 2.091993 2.752489 3.663284 3.829930 13 H 3.272112 2.131749 1.084049 2.189886 3.308897 14 H 2.632964 2.125401 1.083098 2.181109 3.291666 15 H 3.921202 3.295299 2.181067 1.083100 2.125706 16 H 4.381936 3.305541 2.189972 1.084034 2.131591 6 7 8 9 10 6 C 0.000000 7 H 4.233589 0.000000 8 H 3.847999 2.413787 0.000000 9 H 2.070172 4.310912 2.829813 0.000000 10 H 1.074924 4.471043 4.437446 3.040382 0.000000 11 H 1.073336 4.514478 4.314819 2.413511 1.824708 12 H 3.851226 1.824691 3.040408 4.433555 3.685650 13 H 4.383133 4.162765 2.458086 3.540854 4.651565 14 H 3.913911 3.697653 3.050534 3.963357 3.793506 15 H 2.634478 4.892805 3.964881 3.050232 2.466431 16 H 3.273106 5.258126 3.533981 2.456567 3.635699 11 12 13 14 15 11 H 0.000000 12 H 4.466136 0.000000 13 H 5.260510 3.633652 0.000000 14 H 4.885263 2.463907 1.744355 0.000000 15 H 3.698981 3.802526 2.866261 2.264984 0.000000 16 H 4.163317 4.653048 2.288114 2.869670 1.744329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9726981 2.6699768 1.9872123 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 221.5464150257 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) = -231.681057923 A.U. after 10 cycles Convg = 0.2747D-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. 22 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= 6.12D-15 1.17D-08. Inverted reduced A of dimension 313 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 0.002033114 -0.000861634 0.000175782 2 6 0.000026700 0.000529813 -0.000039346 3 6 -0.000032299 0.000365290 -0.000172583 4 6 0.000025549 0.000347049 -0.000122775 5 6 -0.000015370 0.000555842 -0.000041623 6 6 -0.002036553 -0.000872518 0.000135596 7 1 0.000183629 -0.000060711 0.000023085 8 1 -0.000142801 0.000116271 -0.000166032 9 1 0.000146559 0.000123465 -0.000174663 10 1 -0.000335436 -0.000162997 0.000209831 11 1 -0.000182651 -0.000058016 0.000016887 12 1 0.000332095 -0.000157151 0.000204143 13 1 -0.000000023 0.000026473 -0.000023318 14 1 0.000001170 0.000045437 -0.000009887 15 1 -0.000007235 0.000036427 -0.000004051 16 1 0.000003553 0.000026961 -0.000011047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036553 RMS 0.000485144 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.59042 # 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 1.881655 1.098344 -0.191802 2 6 0 1.396608 0.057451 0.449660 3 6 0 0.789954 -1.149977 -0.224344 4 6 0 -0.791735 -1.150638 -0.220765 5 6 0 -1.396069 0.060251 0.449180 6 6 0 -1.880392 1.099670 -0.195189 7 1 0 2.283850 1.947320 0.327363 8 1 0 1.395160 0.050011 1.525833 9 1 0 -1.393228 0.056729 1.525376 10 1 0 -1.888927 1.147322 -1.268994 11 1 0 -2.280560 1.950975 0.321726 12 1 0 1.888751 1.149548 -1.265433 13 1 0 1.144436 -2.050795 0.263778 14 1 0 1.129881 -1.187511 -1.252027 15 1 0 -1.136210 -1.194702 -1.246677 16 1 0 -1.143395 -2.048691 0.274404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315372 0.000000 3 C 2.499564 1.510031 0.000000 4 C 3.493676 2.588010 1.581694 0.000000 5 C 3.497423 2.792678 2.587853 1.510065 0.000000 6 C 3.762048 3.498682 3.491778 2.499943 1.315360 7 H 1.073338 2.091354 3.482723 4.399661 4.137351 8 H 2.070253 1.076200 2.206664 3.045435 2.991696 9 H 3.841682 2.990042 3.046957 2.206476 1.076205 10 H 3.921738 3.864755 3.680391 2.753767 2.092070 11 H 4.279570 4.138038 4.397971 3.482944 2.091269 12 H 1.074875 2.091991 2.753005 3.683367 3.862190 13 H 3.266209 2.131395 1.084155 2.189480 3.308331 14 H 2.629519 2.125279 1.083093 2.181162 3.291115 15 H 3.934250 3.295544 2.181117 1.083097 2.125644 16 H 4.390000 3.304264 2.189583 1.084138 2.131203 6 7 8 9 10 6 C 0.000000 7 H 4.281645 0.000000 8 H 3.846159 2.413686 0.000000 9 H 2.070120 4.304704 2.788396 0.000000 10 H 1.074896 4.538768 4.449761 3.040331 0.000000 11 H 1.073338 4.564415 4.309809 2.413358 1.824725 12 H 3.918463 1.824703 3.040358 4.444576 3.777681 13 H 4.391545 4.157792 2.463541 3.531717 4.666758 14 H 3.925538 3.695035 3.052595 3.953249 3.816403 15 H 2.631268 4.903745 3.955244 3.052280 2.460113 16 H 3.267393 5.264686 3.523477 2.461736 3.626623 11 12 13 14 15 11 H 0.000000 12 H 4.532605 0.000000 13 H 5.267648 3.624181 0.000000 14 H 4.894680 2.457215 1.744459 0.000000 15 H 3.696580 3.827042 2.866307 2.266109 0.000000 16 H 4.158450 4.668377 2.287857 2.870436 1.744430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0114071 2.6341498 1.9733620 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 221.3386185447 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) = -231.681371435 A.U. after 10 cycles Convg = 0.2644D-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= 4.74D-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. 22 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= 6.04D-15 1.19D-08. Inverted reduced A of dimension 313 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 0.001832842 -0.000811506 0.000186827 2 6 0.000084189 0.000499968 -0.000066715 3 6 -0.000028213 0.000346314 -0.000159599 4 6 0.000019987 0.000324347 -0.000098651 5 6 -0.000070414 0.000533351 -0.000069914 6 6 -0.001836951 -0.000826043 0.000138706 7 1 0.000169929 -0.000058906 0.000023406 8 1 -0.000113347 0.000105932 -0.000156332 9 1 0.000117705 0.000115025 -0.000167819 10 1 -0.000292051 -0.000151496 0.000201214 11 1 -0.000168871 -0.000055472 0.000015942 12 1 0.000288237 -0.000144049 0.000193133 13 1 -0.000000220 0.000025183 -0.000021582 14 1 -0.000000488 0.000041208 -0.000009672 15 1 -0.000006864 0.000030187 -0.000002361 16 1 0.000004531 0.000025957 -0.000006583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836951 RMS 0.000442743 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.88112 # 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 1.905996 1.090954 -0.189992 2 6 0 1.396473 0.060685 0.449706 3 6 0 0.789568 -1.145466 -0.226338 4 6 0 -0.791479 -1.146446 -0.221862 5 6 0 -1.395690 0.063899 0.449161 6 6 0 -1.904837 1.092146 -0.194053 7 1 0 2.309611 1.938377 0.330611 8 1 0 1.376538 0.060492 1.525687 9 1 0 -1.373706 0.068679 1.525099 10 1 0 -1.934396 1.130977 -1.267811 11 1 0 -2.306048 1.942414 0.323763 12 1 0 1.933429 1.134313 -1.263606 13 1 0 1.144576 -2.046884 0.260529 14 1 0 1.129733 -1.181246 -1.254003 15 1 0 -1.137335 -1.190415 -1.247311 16 1 0 -1.142777 -2.044499 0.273792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315402 0.000000 3 C 2.499862 1.510023 0.000000 4 C 3.504760 2.587528 1.581053 0.000000 5 C 3.516317 2.792165 2.587318 1.510059 0.000000 6 C 3.810836 3.518094 3.502537 2.500326 1.315388 7 H 1.073340 2.091347 3.482932 4.408868 4.154152 8 H 2.070201 1.076166 2.206459 3.034950 2.973914 9 H 3.839665 2.971603 3.036681 2.206216 1.076173 10 H 3.988974 3.897446 3.699573 2.754438 2.092093 11 H 4.327845 4.155168 4.406864 3.483199 2.091242 12 H 1.074840 2.091993 2.753496 3.703001 3.893891 13 H 3.260178 2.130983 1.084262 2.189017 3.308162 14 H 2.626327 2.125127 1.083091 2.181188 3.290731 15 H 3.947712 3.296255 2.181137 1.083095 2.125574 16 H 4.397861 3.303110 2.189143 1.084243 2.130742 6 7 8 9 10 6 C 0.000000 7 H 4.330469 0.000000 8 H 3.845678 2.413563 0.000000 9 H 2.070041 4.299930 2.750256 0.000000 10 H 1.074867 4.606349 4.462271 3.040263 0.000000 11 H 1.073340 4.615666 4.306703 2.413162 1.824737 12 H 3.984722 1.824708 3.040292 4.455288 3.867829 13 H 4.399895 4.152653 2.468899 3.523703 4.681314 14 H 3.937057 3.692582 3.054423 3.943719 3.838679 15 H 2.628401 4.915345 3.946370 3.054086 2.454504 16 H 3.261618 5.271197 3.513570 2.466702 3.617575 11 12 13 14 15 11 H 0.000000 12 H 4.598471 0.000000 13 H 5.274969 3.614595 0.000000 14 H 4.904200 2.451088 1.744522 0.000000 15 H 3.694425 3.851522 2.866049 2.267096 0.000000 16 H 4.153452 4.683106 2.287392 2.871178 1.744489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0523271 2.5982178 1.9591125 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 221.1252768449 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) = -231.681653962 A.U. after 10 cycles Convg = 0.2554D-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 3.73D-06. 21 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= 5.98D-15 1.22D-08. Inverted reduced A of dimension 312 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 0.001637021 -0.000758181 0.000195716 2 6 0.000134606 0.000466130 -0.000087317 3 6 -0.000024586 0.000327757 -0.000150609 4 6 0.000014221 0.000300375 -0.000073985 5 6 -0.000117698 0.000509651 -0.000091740 6 6 -0.001641719 -0.000777862 0.000136557 7 1 0.000155706 -0.000057266 0.000023788 8 1 -0.000086973 0.000095031 -0.000144001 9 1 0.000092073 0.000106751 -0.000159528 10 1 -0.000251433 -0.000140082 0.000190689 11 1 -0.000154546 -0.000052729 0.000014595 12 1 0.000247077 -0.000130412 0.000179195 13 1 -0.000000169 0.000023738 -0.000021021 14 1 -0.000002404 0.000038041 -0.000009779 15 1 -0.000006744 0.000024162 -0.000000386 16 1 0.000005570 0.000024895 -0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641719 RMS 0.000401415 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.17182 # 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 1.930367 1.083404 -0.187937 2 6 0 1.396966 0.063877 0.449575 3 6 0 0.789174 -1.140711 -0.228459 4 6 0 -0.791271 -1.142141 -0.222697 5 6 0 -1.395831 0.067695 0.448934 6 6 0 -1.929356 1.084397 -0.192939 7 1 0 2.336045 1.928963 0.334098 8 1 0 1.359753 0.070690 1.525037 9 1 0 -1.355635 0.081004 1.524238 10 1 0 -1.979034 1.114186 -1.266217 11 1 0 -2.332094 1.933538 0.325544 12 1 0 1.976937 1.119133 -1.261137 13 1 0 1.144768 -2.042866 0.256852 14 1 0 1.129231 -1.174642 -1.256222 15 1 0 -1.138654 -1.186642 -1.247608 16 1 0 -1.141893 -2.040067 0.273891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315437 0.000000 3 C 2.500131 1.510025 0.000000 4 C 3.515903 2.587433 1.580456 0.000000 5 C 3.535656 2.792800 2.587151 1.510061 0.000000 6 C 3.859726 3.538178 3.513228 2.500719 1.315422 7 H 1.073343 2.091351 3.483128 4.418349 4.171859 8 H 2.070138 1.076127 2.206310 3.025300 2.958251 9 H 3.838510 2.954997 3.027333 2.205986 1.076138 10 H 4.055496 3.929945 3.718128 2.755128 2.092132 11 H 4.376638 4.173357 4.415908 3.483462 2.091216 12 H 1.074804 2.092001 2.753925 3.722190 3.924975 13 H 3.254008 2.130519 1.084369 2.188497 3.308475 14 H 2.623323 2.124936 1.083091 2.181183 3.290425 15 H 3.961679 3.297514 2.181122 1.083096 2.125502 16 H 4.405467 3.302007 2.188656 1.084347 2.130208 6 7 8 9 10 6 C 0.000000 7 H 4.380035 0.000000 8 H 3.846724 2.413433 0.000000 9 H 2.069940 4.296498 2.715408 0.000000 10 H 1.074840 4.673840 4.475207 3.040186 0.000000 11 H 1.073343 4.668150 4.305662 2.412928 1.824745 12 H 4.049862 1.824707 3.040216 4.465654 3.955977 13 H 4.408211 4.147352 2.474193 3.516975 4.695195 14 H 3.948263 3.690241 3.056042 3.934739 3.860071 15 H 2.625863 4.927710 3.938335 3.055674 2.449570 16 H 3.255811 5.277583 3.504126 2.471436 3.608608 11 12 13 14 15 11 H 0.000000 12 H 4.663536 0.000000 13 H 5.282526 3.604862 0.000000 14 H 4.913608 2.445411 1.744547 0.000000 15 H 3.692510 3.876041 2.865403 2.267933 0.000000 16 H 4.148348 4.697229 2.286727 2.871970 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0954603 2.5622486 1.9445100 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 220.9063572339 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) = -231.681906656 A.U. after 10 cycles Convg = 0.2560D-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 9.22D-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 3.68D-06. 21 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= 5.90D-15 1.22D-08. Inverted reduced A of dimension 312 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 0.001445858 -0.000702011 0.000203884 2 6 0.000175257 0.000428858 -0.000101616 3 6 -0.000021791 0.000309353 -0.000147141 4 6 0.000008253 0.000273906 -0.000047705 5 6 -0.000154119 0.000486999 -0.000107725 6 6 -0.001451033 -0.000729249 0.000128778 7 1 0.000140827 -0.000055763 0.000024308 8 1 -0.000064172 0.000083767 -0.000130127 9 1 0.000070231 0.000099273 -0.000151700 10 1 -0.000214067 -0.000129358 0.000180239 11 1 -0.000139545 -0.000049522 0.000012651 12 1 0.000209067 -0.000116471 0.000163576 13 1 0.000000182 0.000022215 -0.000021907 14 1 -0.000004689 0.000036084 -0.000010249 15 1 -0.000007055 0.000018016 0.000002189 16 1 0.000006796 0.000023904 0.000002545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451033 RMS 0.000361289 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.46252 # 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 1.954705 1.075721 -0.185571 2 6 0 1.398090 0.066960 0.449304 3 6 0 0.788752 -1.135670 -0.230838 4 6 0 -0.791129 -1.137768 -0.223155 5 6 0 -1.396431 0.071689 0.448516 6 6 0 -1.953913 1.076408 -0.191945 7 1 0 2.363092 1.919040 0.337977 8 1 0 1.344838 0.080389 1.523985 9 1 0 -1.338812 0.093904 1.522843 10 1 0 -2.022920 1.096798 -1.264352 11 1 0 -2.358562 1.924414 0.326912 12 1 0 2.019151 1.104173 -1.258028 13 1 0 1.145119 -2.038791 0.252345 14 1 0 1.128198 -1.167391 -1.258875 15 1 0 -1.140341 -1.183623 -1.247389 16 1 0 -1.140643 -2.035364 0.275035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315479 0.000000 3 C 2.500349 1.510034 0.000000 4 C 3.527117 2.587711 1.579901 0.000000 5 C 3.555314 2.794525 2.587326 1.510072 0.000000 6 C 3.908623 3.558947 3.523777 2.501122 1.315460 7 H 1.073346 2.091369 3.483296 4.428099 4.190339 8 H 2.070074 1.076084 2.206227 3.016416 2.944701 9 H 3.837955 2.940042 3.018903 2.205783 1.076100 10 H 4.121373 3.962384 3.735982 2.755845 2.092188 11 H 4.425743 4.192559 4.425018 3.483731 2.091191 12 H 1.074768 2.092011 2.754251 3.740981 3.955315 13 H 3.247673 2.130017 1.084477 2.187921 3.309393 14 H 2.620429 2.124697 1.083093 2.181149 3.290023 15 H 3.976355 3.299447 2.181072 1.083101 2.125437 16 H 4.412730 3.300803 2.188132 1.084450 2.129599 6 7 8 9 10 6 C 0.000000 7 H 4.430280 0.000000 8 H 3.849445 2.413316 0.000000 9 H 2.069821 4.294081 2.683685 0.000000 10 H 1.074818 4.741376 4.488842 3.040107 0.000000 11 H 1.073345 4.721671 4.306807 2.412656 1.824753 12 H 4.113701 1.824701 3.040136 4.475467 4.042083 13 H 4.416543 4.141886 2.479492 3.511761 4.708371 14 H 3.958836 3.687948 3.057482 3.926189 3.880223 15 H 2.623662 4.941047 3.931203 3.057066 2.445312 16 H 3.250015 5.283695 3.494840 2.475899 3.599800 11 12 13 14 15 11 H 0.000000 12 H 4.727494 0.000000 13 H 5.290401 3.594910 0.000000 14 H 4.922548 2.440042 1.744537 0.000000 15 H 3.690851 3.900835 2.864235 2.268626 0.000000 16 H 4.143171 4.710761 2.285877 2.872959 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): 5.1407734 2.5263732 1.9296319 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 220.6827085023 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) = -231.682130822 A.U. after 10 cycles Convg = 0.2820D-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. 21 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= 5.83D-15 1.20D-08. Inverted reduced A of dimension 312 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 0.001260147 -0.000642848 0.000213455 2 6 0.000205601 0.000387561 -0.000110324 3 6 -0.000020268 0.000291447 -0.000151538 4 6 0.000001879 0.000243578 -0.000017538 5 6 -0.000178444 0.000467911 -0.000118887 6 6 -0.001265608 -0.000681758 0.000114306 7 1 0.000125382 -0.000054533 0.000025166 8 1 -0.000044880 0.000071967 -0.000115077 9 1 0.000052218 0.000093198 -0.000146256 10 1 -0.000180077 -0.000119898 0.000171830 11 1 -0.000123976 -0.000045548 0.000009834 12 1 0.000174311 -0.000102129 0.000146836 13 1 0.000000848 0.000020831 -0.000024854 14 1 -0.000007669 0.000035677 -0.000011066 15 1 -0.000007968 0.000011232 0.000006017 16 1 0.000008505 0.000023311 0.000008097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265608 RMS 0.000322625 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.75321 # 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 1.978909 1.067953 -0.182755 2 6 0 1.399849 0.069818 0.448928 3 6 0 0.788263 -1.130273 -0.233712 4 6 0 -0.791085 -1.133418 -0.223011 5 6 0 -1.397371 0.075986 0.447909 6 6 0 -1.978450 1.068153 -0.191232 7 1 0 2.390669 1.908550 0.342535 8 1 0 1.331886 0.089200 1.522642 9 1 0 -1.322883 0.107764 1.520921 10 1 0 -2.066220 1.078527 -1.262397 11 1 0 -2.385225 1.915173 0.327580 12 1 0 2.059845 1.089740 -1.254212 13 1 0 1.145817 -2.034745 0.246305 14 1 0 1.126304 -1.158962 -1.262306 15 1 0 -1.142722 -1.181847 -1.246306 16 1 0 -1.138836 -2.030321 0.277878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315526 0.000000 3 C 2.500487 1.510051 0.000000 4 C 3.538435 2.588334 1.579387 0.000000 5 C 3.575053 2.797227 2.587791 1.510090 0.000000 6 C 3.957369 3.580417 3.534060 2.501552 1.315504 7 H 1.073349 2.091406 3.483420 4.438127 4.209352 8 H 2.070019 1.076038 2.206223 3.008173 2.933270 9 H 3.837487 2.926411 3.011380 2.205593 1.076064 10 H 4.186741 3.994967 3.753006 2.756627 2.092269 11 H 4.474806 4.212701 4.434051 3.484011 2.091158 12 H 1.074730 2.092014 2.754415 3.759470 3.984628 13 H 3.241122 2.129500 1.084588 2.187290 3.311138 14 H 2.617540 2.124394 1.083098 2.181094 3.289205 15 H 3.992157 3.302295 2.180987 1.083110 2.125406 16 H 4.419481 3.299206 2.187583 1.084553 2.128915 6 7 8 9 10 6 C 0.000000 7 H 4.481114 0.000000 8 H 3.854094 2.413237 0.000000 9 H 2.069682 4.292074 2.654834 0.000000 10 H 1.074805 4.809221 4.503591 3.040031 0.000000 11 H 1.073347 4.775922 4.310367 2.412335 1.824765 12 H 4.175910 1.824690 3.040054 4.484249 4.126088 13 H 4.424981 4.136241 2.484914 3.508486 4.720786 14 H 3.968216 3.685616 3.058776 3.917840 3.898533 15 H 2.621855 4.955787 3.925088 3.058284 2.441802 16 H 3.244311 5.289262 3.485150 2.480007 3.591298 11 12 13 14 15 11 H 0.000000 12 H 4.789786 0.000000 13 H 5.298746 3.584607 0.000000 14 H 4.930403 2.434795 1.744501 0.000000 15 H 3.689507 3.926399 2.862294 2.269197 0.000000 16 H 4.137979 4.723732 2.284875 2.874420 1.744437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1881688 2.4907851 1.9145853 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 220.4559427090 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) = -231.682328002 A.U. after 10 cycles Convg = 0.3527D-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= 3.94D-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. 21 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= 5.75D-15 1.19D-08. Inverted reduced A of dimension 312 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 0.001081260 -0.000579369 0.000227713 2 6 0.000226811 0.000339447 -0.000113972 3 6 -0.000020629 0.000275125 -0.000168162 4 6 -0.000005475 0.000207279 0.000020794 5 6 -0.000190608 0.000455520 -0.000126358 6 6 -0.001086628 -0.000637334 0.000090500 7 1 0.000109561 -0.000054041 0.000026711 8 1 -0.000028671 0.000058886 -0.000098100 9 1 0.000037745 0.000089243 -0.000145478 10 1 -0.000149331 -0.000112365 0.000167663 11 1 -0.000108093 -0.000040427 0.000005611 12 1 0.000142696 -0.000086790 0.000128406 13 1 0.000001696 0.000020259 -0.000031266 14 1 -0.000012149 0.000037586 -0.000011886 15 1 -0.000009595 0.000002982 0.000012654 16 1 0.000011411 0.000024000 0.000015172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086628 RMS 0.000285928 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 11.04387 # 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 2.002753 1.060221 -0.179214 2 6 0 1.402291 0.072212 0.448500 3 6 0 0.787629 -1.124397 -0.237532 4 6 0 -0.791197 -1.129279 -0.221814 5 6 0 -1.398457 0.080782 0.447094 6 6 0 -2.002837 1.059605 -0.191106 7 1 0 2.418645 1.897380 0.348317 8 1 0 1.321233 0.096319 1.521159 9 1 0 -1.307309 0.123302 1.518416 10 1 0 -2.109134 1.058868 -1.260641 11 1 0 -2.411669 1.906078 0.326984 12 1 0 2.098464 1.076485 -1.249507 13 1 0 1.147220 -2.030894 0.237382 14 1 0 1.122899 -1.148361 -1.267167 15 1 0 -1.146421 -1.182317 -1.243660 16 1 0 -1.136086 -2.024801 0.283731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315576 0.000000 3 C 2.500497 1.510074 0.000000 4 C 3.549913 2.589264 1.578912 0.000000 5 C 3.594411 2.800761 2.588463 1.510116 0.000000 6 C 4.005608 3.602629 3.543829 2.502044 1.315549 7 H 1.073355 2.091471 3.483471 4.448460 4.228481 8 H 2.069987 1.075988 2.206327 3.000402 2.924137 9 H 3.836180 2.913634 3.004809 2.205387 1.076033 10 H 4.251717 4.027997 3.768904 2.757555 2.092385 11 H 4.523144 4.233688 4.442743 3.484322 2.091107 12 H 1.074687 2.091996 2.754317 3.777789 4.012273 13 H 3.234267 2.129011 1.084705 2.186602 3.314155 14 H 2.614502 2.123999 1.083110 2.181030 3.287357 15 H 4.009903 3.306536 2.180871 1.083128 2.125462 16 H 4.425380 3.296660 2.187035 1.084658 2.128146 6 7 8 9 10 6 C 0.000000 7 H 4.532367 0.000000 8 H 3.861246 2.413232 0.000000 9 H 2.069514 4.289431 2.628683 0.000000 10 H 1.074805 4.877769 4.520214 3.039961 0.000000 11 H 1.073349 4.830369 4.316925 2.411931 1.824787 12 H 4.235702 1.824672 3.039968 4.491019 4.207650 13 H 4.433694 4.130395 2.490663 3.508036 4.732287 14 H 3.975330 3.683109 3.059956 3.909285 3.913814 15 H 2.620597 4.972788 3.920262 3.059345 2.439265 16 H 3.238871 5.293750 3.474018 2.483568 3.583423 11 12 13 14 15 11 H 0.000000 12 H 4.849211 0.000000 13 H 5.307868 3.573724 0.000000 14 H 4.935999 2.429399 1.744455 0.000000 15 H 3.688625 3.953669 2.859083 2.269695 0.000000 16 H 4.132891 4.736148 2.283784 2.876880 1.744365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2373415 2.4558157 1.8995422 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 220.2288167160 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) = -231.682500375 A.U. after 10 cycles Convg = 0.4655D-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= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.38D-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 3.50D-06. 21 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= 5.67D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 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 0.000911975 -0.000507717 0.000252099 2 6 0.000241023 0.000277257 -0.000112205 3 6 -0.000023871 0.000262144 -0.000206052 4 6 -0.000015133 0.000160479 0.000075187 5 6 -0.000190355 0.000454193 -0.000130983 6 6 -0.000916483 -0.000598526 0.000051304 7 1 0.000093528 -0.000055470 0.000029399 8 1 -0.000015013 0.000042729 -0.000076942 9 1 0.000026490 0.000088450 -0.000152995 10 1 -0.000121668 -0.000107732 0.000170936 11 1 -0.000092198 -0.000033684 -0.000001262 12 1 0.000114161 -0.000068993 0.000106130 13 1 0.000001929 0.000022803 -0.000044559 14 1 -0.000020157 0.000043486 -0.000010808 15 1 -0.000011638 -0.000008115 0.000026369 16 1 0.000017412 0.000028695 0.000024381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916483 RMS 0.000252443 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 11.33439 # 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 2.025622 1.052828 -0.174438 2 6 0 1.405542 0.073642 0.448106 3 6 0 0.786694 -1.117841 -0.243140 4 6 0 -0.791569 -1.125748 -0.218674 5 6 0 -1.399352 0.086415 0.446020 6 6 0 -2.026640 1.050785 -0.192160 7 1 0 2.446630 1.885384 0.356330 8 1 0 1.313808 0.100054 1.519798 9 1 0 -1.291329 0.141758 1.515165 10 1 0 -2.151644 1.037028 -1.259602 11 1 0 -2.436968 1.897714 0.324006 12 1 0 2.133516 1.065846 -1.243563 13 1 0 1.149979 -2.027576 0.223008 14 1 0 1.116703 -1.133741 -1.274663 15 1 0 -1.152608 -1.187015 -1.238066 16 1 0 -1.131622 -2.018557 0.295134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315624 0.000000 3 C 2.500294 1.510108 0.000000 4 C 3.561561 2.590449 1.578472 0.000000 5 C 3.612391 2.804923 2.589202 1.510151 0.000000 6 C 4.052302 3.625551 3.552518 2.502678 1.315588 7 H 1.073364 2.091577 3.483405 4.459089 4.246870 8 H 2.069999 1.075935 2.206597 2.992906 2.917948 9 H 3.832359 2.901097 2.999401 2.205114 1.076013 10 H 4.315945 4.061767 3.782920 2.758792 2.092547 11 H 4.569135 4.255293 4.450530 3.484703 2.091013 12 H 1.074634 2.091927 2.753773 3.795999 4.036723 13 H 3.227012 2.128638 1.084845 2.185860 3.319304 14 H 2.611075 2.123473 1.083143 2.180981 3.283300 15 H 4.031049 3.313090 2.180724 1.083173 2.125713 16 H 4.429684 3.292097 2.186541 1.084778 2.127288 6 7 8 9 10 6 C 0.000000 7 H 4.583398 0.000000 8 H 3.872116 2.413368 0.000000 9 H 2.069292 4.284328 2.605475 0.000000 10 H 1.074825 4.947228 4.540081 3.039898 0.000000 11 H 1.073352 4.883720 4.327795 2.411374 1.824830 12 H 4.290988 1.824648 3.039875 4.493783 4.285287 13 H 4.442924 4.124358 2.497061 3.512216 4.742430 14 H 3.978011 3.680211 3.061064 3.899828 3.923590 15 H 2.620229 4.993621 3.917343 3.060256 2.438218 16 H 3.234095 5.296072 3.459544 2.486151 3.576905 11 12 13 14 15 11 H 0.000000 12 H 4.902918 0.000000 13 H 5.318297 3.561943 0.000000 14 H 4.937007 2.423440 1.744439 0.000000 15 H 3.688523 3.984223 2.853627 2.270231 0.000000 16 H 4.128188 4.747869 2.282759 2.881341 1.744306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2872189 2.4222655 1.8848983 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 220.0074320831 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) = -231.682652204 A.U. after 10 cycles Convg = 0.5523D-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 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.35D-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 3.42D-06. 22 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= 5.56D-15 1.16D-08. Inverted reduced A of dimension 313 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 0.000759499 -0.000419076 0.000295179 2 6 0.000250314 0.000184656 -0.000102240 3 6 -0.000031588 0.000253463 -0.000284207 4 6 -0.000030074 0.000092078 0.000159358 5 6 -0.000174414 0.000468770 -0.000132282 6 6 -0.000762405 -0.000567524 -0.000016325 7 1 0.000077341 -0.000061490 0.000033343 8 1 -0.000003460 0.000019665 -0.000048776 9 1 0.000018663 0.000092195 -0.000175012 10 1 -0.000097530 -0.000107342 0.000186459 11 1 -0.000076490 -0.000025168 -0.000013843 12 1 0.000089050 -0.000045752 0.000077038 13 1 -0.000001979 0.000036560 -0.000073306 14 1 -0.000037142 0.000056809 0.000000434 15 1 -0.000011752 -0.000024098 0.000059758 16 1 0.000031968 0.000046253 0.000034424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762405 RMS 0.000225942 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 = 0.29003 NET REACTION COORDINATE UP TO THIS POINT = 11.62442 # 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 2.045889 1.046483 -0.167778 2 6 0 1.409747 0.073223 0.447894 3 6 0 0.785197 -1.110458 -0.251699 4 6 0 -0.792320 -1.123543 -0.212236 5 6 0 -1.399514 0.093246 0.444615 6 6 0 -2.048505 1.041991 -0.195301 7 1 0 2.473260 1.872644 0.367911 8 1 0 1.311416 0.097467 1.519013 9 1 0 -1.274259 0.164534 1.510926 10 1 0 -2.192474 1.012408 -1.260071 11 1 0 -2.458977 1.891254 0.316924 12 1 0 2.161556 1.060526 -1.236019 13 1 0 1.154950 -2.025370 0.199448 14 1 0 1.105771 -1.112540 -1.286409 15 1 0 -1.162887 -1.198973 -1.227370 16 1 0 -1.124239 -2.011299 0.315797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315661 0.000000 3 C 2.499756 1.510163 0.000000 4 C 3.573013 2.591741 1.578065 0.000000 5 C 3.626911 2.809334 2.589733 1.510203 0.000000 6 C 4.094489 3.648523 3.558945 2.503562 1.315598 7 H 1.073383 2.091739 3.483155 4.469644 4.262689 8 H 2.070107 1.075896 2.207127 2.985598 2.916074 9 H 3.823514 2.888298 2.995632 2.204698 1.076006 10 H 4.376984 4.095755 3.793402 2.760557 2.092750 11 H 4.608948 4.276613 4.456263 3.485220 2.090838 12 H 1.074577 2.091781 2.752529 3.813616 4.054797 13 H 3.219458 2.128553 1.085042 2.185094 3.327751 14 H 2.607017 2.122791 1.083234 2.180990 3.275182 15 H 4.057222 3.323167 2.180551 1.083285 2.126348 16 H 4.430980 3.283865 2.186210 1.084943 2.126378 6 7 8 9 10 6 C 0.000000 7 H 4.631798 0.000000 8 H 3.888454 2.413746 0.000000 9 H 2.068960 4.274110 2.586557 0.000000 10 H 1.074867 5.015915 4.564830 3.039808 0.000000 11 H 1.073364 4.932536 4.344946 2.410552 1.824913 12 H 4.336825 1.824634 3.039806 4.489246 4.354362 13 H 4.452713 4.118353 2.504431 3.523735 4.750110 14 H 3.972654 3.676700 3.062156 3.888514 3.923584 15 H 2.621336 5.020091 3.917340 3.061016 2.439534 16 H 3.230800 5.294311 3.439047 2.486984 3.573135 11 12 13 14 15 11 H 0.000000 12 H 4.944802 0.000000 13 H 5.330499 3.549166 0.000000 14 H 4.929593 2.416492 1.744549 0.000000 15 H 3.689742 4.019618 2.844488 2.271071 0.000000 16 H 4.124494 4.758223 2.282200 2.889252 1.744343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3344581 2.3922436 1.8716850 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 219.8073114070 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) = -231.682794099 A.U. after 10 cycles Convg = 0.2400D-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 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 9.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 3.32D-06. 22 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= 5.49D-15 1.13D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 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 0.000639464 -0.000303040 0.000364809 2 6 0.000257392 0.000037179 -0.000077260 3 6 -0.000046050 0.000244749 -0.000433388 4 6 -0.000055318 -0.000018720 0.000290080 5 6 -0.000131684 0.000495878 -0.000126602 6 6 -0.000646210 -0.000539606 -0.000132721 7 1 0.000061676 -0.000075844 0.000036825 8 1 0.000007283 -0.000016022 -0.000020461 9 1 0.000016686 0.000100656 -0.000214712 10 1 -0.000080250 -0.000111545 0.000213799 11 1 -0.000060506 -0.000017540 -0.000038096 12 1 0.000067364 -0.000013381 0.000047807 13 1 -0.000020392 0.000082527 -0.000134102 14 1 -0.000074702 0.000082311 0.000045791 15 1 -0.000002034 -0.000045919 0.000141324 16 1 0.000067278 0.000098316 0.000036907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646210 RMS 0.000217608 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 = 0.28886 NET REACTION COORDINATE UP TO THIS POINT = 11.91327 # 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 2.061280 1.042048 -0.159259 2 6 0 1.414726 0.070294 0.447975 3 6 0 0.782941 -1.102553 -0.263428 4 6 0 -0.793363 -1.123219 -0.201962 5 6 0 -1.398530 0.101059 0.442893 6 6 0 -2.066271 1.033947 -0.200935 7 1 0 2.496064 1.859925 0.383182 8 1 0 1.315339 0.086526 1.519171 9 1 0 -1.256534 0.191111 1.505659 10 1 0 -2.228476 0.986116 -1.262445 11 1 0 -2.475001 1.887867 0.304959 12 1 0 2.178687 1.062805 -1.227182 13 1 0 1.162059 -2.024592 0.165517 14 1 0 1.089248 -1.084247 -1.302461 15 1 0 -1.177436 -1.219361 -1.210503 16 1 0 -1.113279 -2.003050 0.346777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315702 0.000000 3 C 2.498863 1.510238 0.000000 4 C 3.583181 2.592788 1.577638 0.000000 5 C 3.635702 2.813429 2.589670 1.510272 0.000000 6 C 4.127769 3.669748 3.561818 2.504727 1.315550 7 H 1.073407 2.091953 3.482696 4.479048 4.273761 8 H 2.070405 1.075919 2.207944 2.978659 2.919533 9 H 3.808403 2.875573 2.993776 2.204078 1.075985 10 H 4.429690 4.127613 3.798580 2.762872 2.092919 11 H 4.637752 4.295812 4.458684 3.485901 2.090573 12 H 1.074558 2.091618 2.750583 3.829211 4.063322 13 H 3.212220 2.128890 1.085301 2.184305 3.339453 14 H 2.602477 2.122010 1.083397 2.181018 3.261940 15 H 4.087586 3.336625 2.180292 1.083471 2.127465 16 H 4.427925 3.271056 2.186069 1.085156 2.125531 6 7 8 9 10 6 C 0.000000 7 H 4.673149 0.000000 8 H 3.910455 2.414441 0.000000 9 H 2.068455 4.257568 2.574034 0.000000 10 H 1.074896 5.078671 4.594048 3.039589 0.000000 11 H 1.073391 4.971758 4.368732 2.409424 1.825015 12 H 4.367343 1.824665 3.039893 4.475379 4.407971 13 H 4.462180 4.112958 2.512508 3.543290 4.753857 14 H 3.956944 3.672693 3.063239 3.874889 3.910920 15 H 2.624243 5.051379 3.920509 3.061572 2.443667 16 H 3.229788 5.286895 3.411602 2.485532 3.573286 11 12 13 14 15 11 H 0.000000 12 H 4.968399 0.000000 13 H 5.343686 3.536264 0.000000 14 H 4.911326 2.408812 1.744852 0.000000 15 H 3.692582 4.058586 2.831089 2.272569 0.000000 16 H 4.122532 4.765906 2.282648 2.900916 1.744536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3737099 2.3687813 1.8614346 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 219.6527260990 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) = -231.682947880 A.U. after 10 cycles Convg = 0.8387D-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= 4.03D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 3.18D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 1.09D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.81 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 0.000557731 -0.000181613 0.000458620 2 6 0.000277555 -0.000153868 -0.000038087 3 6 -0.000072894 0.000239211 -0.000659204 4 6 -0.000088694 -0.000168132 0.000472202 5 6 -0.000053889 0.000521357 -0.000115074 6 6 -0.000595773 -0.000505070 -0.000297431 7 1 0.000050597 -0.000095521 0.000038783 8 1 0.000022913 -0.000062639 -0.000022980 9 1 0.000025555 0.000112126 -0.000249150 10 1 -0.000077174 -0.000118452 0.000227068 11 1 -0.000043333 -0.000017216 -0.000075422 12 1 0.000044399 0.000024312 0.000052252 13 1 -0.000057692 0.000167079 -0.000228411 14 1 -0.000135504 0.000118996 0.000134342 15 1 0.000020338 -0.000070615 0.000275539 16 1 0.000125863 0.000190046 0.000026955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659204 RMS 0.000243472 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 = 0.28866 NET REACTION COORDINATE UP TO THIS POINT = 12.20193 # 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 2.071689 1.039460 -0.149790 2 6 0 1.420028 0.065315 0.448240 3 6 0 0.779967 -1.094609 -0.276964 4 6 0 -0.794355 -1.124335 -0.189101 5 6 0 -1.396633 0.109099 0.440979 6 6 0 -2.079565 1.026984 -0.208287 7 1 0 2.514324 1.847885 0.400443 8 1 0 1.324233 0.068980 1.519965 9 1 0 -1.239289 0.218997 1.499652 10 1 0 -2.258314 0.960106 -1.266097 11 1 0 -2.485126 1.887161 0.289556 12 1 0 2.185745 1.071469 -1.217828 13 1 0 1.169801 -2.024598 0.124934 14 1 0 1.068687 -1.051725 -1.320449 15 1 0 -1.194084 -1.245168 -1.189041 16 1 0 -1.099450 -1.994053 0.384002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315774 0.000000 3 C 2.497793 1.510305 0.000000 4 C 3.591345 2.593253 1.577052 0.000000 5 C 3.639208 2.817010 2.588811 1.510331 0.000000 6 C 4.151685 3.688222 3.561291 2.506053 1.315468 7 H 1.073421 2.092205 3.482117 4.486536 4.280257 8 H 2.070895 1.076004 2.208872 2.972090 2.927273 9 H 3.788983 2.863748 2.993213 2.203269 1.075928 10 H 4.472288 4.155694 3.798867 2.765500 2.093040 11 H 4.655769 4.312138 4.457884 3.486679 2.090276 12 H 1.074588 2.091519 2.748332 3.841982 4.063402 13 H 3.205828 2.129525 1.085529 2.183346 3.352481 14 H 2.597982 2.121197 1.083540 2.180859 3.244680 15 H 4.118840 3.351363 2.179777 1.083635 2.128857 16 H 4.420776 3.254673 2.185883 1.085330 2.124809 6 7 8 9 10 6 C 0.000000 7 H 4.706192 0.000000 8 H 3.935793 2.415398 0.000000 9 H 2.067839 4.236879 2.567988 0.000000 10 H 1.074889 5.132599 4.625028 3.039246 0.000000 11 H 1.073421 5.000834 4.396693 2.408156 1.825084 12 H 4.383380 1.824716 3.040181 4.454466 4.445716 13 H 4.470074 4.108500 2.520522 3.567532 4.753461 14 H 3.933119 3.668660 3.064185 3.859334 3.888361 15 H 2.628427 5.083869 3.925253 3.061844 2.449848 16 H 3.230804 5.274478 3.379461 2.482302 3.576709 11 12 13 14 15 11 H 0.000000 12 H 4.975400 0.000000 13 H 5.356067 3.524313 0.000000 14 H 4.884543 2.401312 1.745233 0.000000 15 H 3.696556 4.097668 2.814603 2.274823 0.000000 16 H 4.122238 4.770303 2.284195 2.914439 1.744777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4038878 2.3520889 1.8544116 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 219.5513018724 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) = -231.683138415 A.U. after 10 cycles Convg = 0.9372D-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= 3.99D-01 1.12D-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 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 3.08D-06. 21 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= 5.39D-15 1.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.86 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 0.000492642 -0.000101985 0.000574237 2 6 0.000331387 -0.000332002 -0.000006978 3 6 -0.000121810 0.000271823 -0.000909238 4 6 -0.000111749 -0.000295706 0.000695974 5 6 0.000033518 0.000560262 -0.000114743 6 6 -0.000594248 -0.000486664 -0.000471960 7 1 0.000048203 -0.000111321 0.000045905 8 1 0.000047221 -0.000108287 -0.000057964 9 1 0.000042735 0.000129056 -0.000255928 10 1 -0.000087010 -0.000129811 0.000209561 11 1 -0.000027742 -0.000021611 -0.000113924 12 1 0.000016345 0.000057441 0.000095905 13 1 -0.000089089 0.000238804 -0.000319334 14 1 -0.000194304 0.000158846 0.000205929 15 1 0.000034077 -0.000097493 0.000392758 16 1 0.000179824 0.000268648 0.000029799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909238 RMS 0.000295793 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 = 0.28979 NET REACTION COORDINATE UP TO THIS POINT = 12.49172 # 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 2.078784 1.038016 -0.140010 2 6 0 1.425433 0.059093 0.448495 3 6 0 0.776406 -1.086725 -0.291128 4 6 0 -0.795063 -1.126119 -0.174968 5 6 0 -1.394279 0.116959 0.438972 6 6 0 -2.089774 1.020784 -0.216499 7 1 0 2.529395 1.836400 0.418354 8 1 0 1.336061 0.047584 1.520816 9 1 0 -1.222947 0.246734 1.493144 10 1 0 -2.283468 0.934970 -1.270286 11 1 0 -2.491473 1.887951 0.272317 12 1 0 2.186380 1.083932 -1.208245 13 1 0 1.176984 -2.024578 0.081289 14 1 0 1.045779 -1.017434 -1.338448 15 1 0 -1.211011 -1.273227 -1.164835 16 1 0 -1.083644 -1.984378 0.423600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315864 0.000000 3 C 2.496708 1.510357 0.000000 4 C 3.597736 2.593075 1.576249 0.000000 5 C 3.639469 2.820322 2.587233 1.510372 0.000000 6 C 4.169295 3.704557 3.558391 2.507428 1.315392 7 H 1.073423 2.092477 3.481522 4.492279 4.283938 8 H 2.071458 1.076100 2.209754 2.965628 2.937679 9 H 3.767592 2.853141 2.993184 2.202364 1.075860 10 H 4.507481 4.180588 3.795896 2.768242 2.093171 11 H 4.666867 4.326419 4.454794 3.487476 2.089981 12 H 1.074621 2.091441 2.746066 3.852401 4.058261 13 H 3.200266 2.130318 1.085692 2.182170 3.365339 14 H 2.593883 2.120428 1.083624 2.180412 3.224896 15 H 4.149079 3.365820 2.178984 1.083739 2.130352 16 H 4.410609 3.236025 2.185499 1.085435 2.124228 6 7 8 9 10 6 C 0.000000 7 H 4.733391 0.000000 8 H 3.962540 2.416471 0.000000 9 H 2.067226 4.214532 2.566894 0.000000 10 H 1.074871 5.179550 4.656039 3.038902 0.000000 11 H 1.073444 5.023256 4.426704 2.406901 1.825120 12 H 4.390107 1.824744 3.040532 4.429663 4.472760 13 H 4.476004 4.104848 2.528122 3.593307 4.749780 14 H 3.904458 3.664947 3.064950 3.842285 3.860106 15 H 2.633258 5.115359 3.929992 3.061907 2.457116 16 H 3.233113 5.258557 3.344806 2.478142 3.582097 11 12 13 14 15 11 H 0.000000 12 H 4.972003 0.000000 13 H 5.366744 3.513491 0.000000 14 H 4.852625 2.394507 1.745625 0.000000 15 H 3.701085 4.135256 2.796403 2.277866 0.000000 16 H 4.123081 4.771845 2.286751 2.928180 1.745017 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4281062 2.3399300 1.8496749 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 219.4900878815 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) = -231.683379874 A.U. after 10 cycles Convg = 0.8400D-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= 3.96D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.03D-06. 21 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= 5.36D-15 9.72D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438118 -0.000060610 0.000705896 2 6 0.000409268 -0.000487636 0.000004459 3 6 -0.000192739 0.000350336 -0.001146433 4 6 -0.000115014 -0.000376843 0.000941121 5 6 0.000106281 0.000624411 -0.000129858 6 6 -0.000610327 -0.000504623 -0.000635424 7 1 0.000051796 -0.000123867 0.000059875 8 1 0.000074967 -0.000149767 -0.000092979 9 1 0.000060223 0.000151634 -0.000251762 10 1 -0.000100448 -0.000146947 0.000183532 11 1 -0.000016755 -0.000024389 -0.000147296 12 1 -0.000012014 0.000085833 0.000143252 13 1 -0.000105070 0.000277261 -0.000389901 14 1 -0.000239086 0.000197083 0.000235764 15 1 0.000033075 -0.000125178 0.000466786 16 1 0.000217726 0.000313302 0.000052968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146433 RMS 0.000356550 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 12.78212 # 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 2.083928 1.037177 -0.130151 2 6 0 1.430919 0.052120 0.448615 3 6 0 0.772356 -1.078843 -0.305391 4 6 0 -0.795414 -1.128079 -0.160234 5 6 0 -1.391753 0.124568 0.436911 6 6 0 -2.098139 1.014971 -0.225125 7 1 0 2.542593 1.825148 0.436385 8 1 0 1.349656 0.023954 1.521367 9 1 0 -1.207463 0.273981 1.486223 10 1 0 -2.305571 0.910508 -1.274593 11 1 0 -2.495729 1.889402 0.254052 12 1 0 2.183217 1.098558 -1.198435 13 1 0 1.183113 -2.024089 0.036360 14 1 0 1.021435 -0.982504 -1.355645 15 1 0 -1.227430 -1.301887 -1.138907 16 1 0 -1.066401 -1.974006 0.463704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315951 0.000000 3 C 2.495690 1.510400 0.000000 4 C 3.602756 2.592321 1.575246 0.000000 5 C 3.637963 2.823626 2.585068 1.510406 0.000000 6 C 4.183205 3.719578 3.553906 2.508778 1.315330 7 H 1.073422 2.092748 3.480967 4.496642 4.286146 8 H 2.072025 1.076194 2.210538 2.959102 2.949829 9 H 3.745449 2.843749 2.993275 2.201449 1.075798 10 H 4.538005 4.203288 3.790845 2.770957 2.093325 11 H 4.674094 4.339588 4.450150 3.488251 2.089699 12 H 1.074643 2.091354 2.743926 3.861090 4.050114 13 H 3.195394 2.131199 1.085820 2.180838 3.377441 14 H 2.590335 2.119783 1.083677 2.179711 3.203489 15 H 4.177787 3.379406 2.177991 1.083812 2.131896 16 H 4.398233 3.215901 2.184914 1.085507 2.123813 6 7 8 9 10 6 C 0.000000 7 H 4.757140 0.000000 8 H 3.989943 2.417558 0.000000 9 H 2.066659 4.191801 2.569553 0.000000 10 H 1.074859 5.221944 4.686582 3.038603 0.000000 11 H 1.073460 5.042029 4.457911 2.405714 1.825143 12 H 4.391393 1.824752 3.040876 4.402729 4.493371 13 H 4.480054 4.101808 2.535244 3.619128 4.743561 14 H 3.872948 3.661721 3.065597 3.823997 3.828712 15 H 2.638364 5.145189 3.933991 3.061873 2.464851 16 H 3.236194 5.240148 3.308750 2.473639 3.588542 11 12 13 14 15 11 H 0.000000 12 H 4.962629 0.000000 13 H 5.375564 3.503691 0.000000 14 H 4.817615 2.388571 1.746058 0.000000 15 H 3.705839 4.171115 2.777328 2.281749 0.000000 16 H 4.124664 4.771098 2.290294 2.941456 1.745289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4491785 2.3304214 1.8463797 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 219.4553654838 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) = -231.683675588 A.U. after 10 cycles Convg = 0.5734D-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 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 9.22D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.92 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 0.000396933 -0.000038537 0.000840216 2 6 0.000495800 -0.000632238 -0.000000262 3 6 -0.000278516 0.000454912 -0.001359552 4 6 -0.000100591 -0.000421175 0.001185172 5 6 0.000161936 0.000699922 -0.000152184 6 6 -0.000634046 -0.000550209 -0.000785235 7 1 0.000057929 -0.000136218 0.000076316 8 1 0.000102162 -0.000188164 -0.000119823 9 1 0.000075016 0.000176049 -0.000249206 10 1 -0.000113273 -0.000167351 0.000162025 11 1 -0.000010016 -0.000025765 -0.000176765 12 1 -0.000037484 0.000111475 0.000182386 13 1 -0.000113899 0.000297155 -0.000444886 14 1 -0.000273876 0.000231807 0.000242663 15 1 0.000026082 -0.000149979 0.000515189 16 1 0.000245843 0.000338317 0.000083945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359552 RMS 0.000417992 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 = 13.07271 # 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 2.087918 1.036642 -0.120270 2 6 0 1.436513 0.044635 0.448528 3 6 0 0.767875 -1.070899 -0.319542 4 6 0 -0.795396 -1.129947 -0.145201 5 6 0 -1.389195 0.131958 0.434816 6 6 0 -2.105420 1.009290 -0.233966 7 1 0 2.554737 1.813876 0.454376 8 1 0 1.364464 -0.001153 1.521425 9 1 0 -1.192704 0.300770 1.478904 10 1 0 -2.325689 0.886404 -1.278806 11 1 0 -2.498884 1.891060 0.235091 12 1 0 2.177704 1.114537 -1.188333 13 1 0 1.188000 -2.022922 -0.009053 14 1 0 0.996104 -0.947416 -1.371733 15 1 0 -1.243045 -1.330359 -1.111755 16 1 0 -1.048017 -1.962915 0.503489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316030 0.000000 3 C 2.494784 1.510439 0.000000 4 C 3.606692 2.591057 1.574071 0.000000 5 C 3.635504 2.827091 2.582416 1.510437 0.000000 6 C 4.194968 3.733852 3.548286 2.510055 1.315279 7 H 1.073420 2.093005 3.480481 4.499886 4.287637 8 H 2.072574 1.076287 2.211206 2.952424 2.963288 9 H 3.723083 2.835501 2.993286 2.200573 1.075745 10 H 4.565600 4.224503 3.784358 2.773541 2.093493 11 H 4.679216 4.352262 4.444382 3.488979 2.089435 12 H 1.074657 2.091260 2.741997 3.868483 4.040154 13 H 3.191105 2.132120 1.085936 2.179403 3.388578 14 H 2.587412 2.119311 1.083717 2.178800 3.180931 15 H 4.204884 3.391921 2.176861 1.083874 2.133451 16 H 4.384119 3.194710 2.184156 1.085565 2.123584 6 7 8 9 10 6 C 0.000000 7 H 4.778936 0.000000 8 H 4.017771 2.418610 0.000000 9 H 2.066150 4.169228 2.575281 0.000000 10 H 1.074854 5.261434 4.716596 3.038354 0.000000 11 H 1.073474 5.058964 4.490053 2.404620 1.825162 12 H 4.389425 1.824752 3.041202 4.374474 4.510076 13 H 4.482355 4.099239 2.541860 3.644354 4.735236 14 H 3.839618 3.659064 3.066181 3.804601 3.795503 15 H 2.643514 5.173213 3.936944 3.061803 2.472664 16 H 3.239745 5.219808 3.271814 2.469138 3.595503 11 12 13 14 15 11 H 0.000000 12 H 4.949707 0.000000 13 H 5.382562 3.494834 0.000000 14 H 4.780562 2.383583 1.746549 0.000000 15 H 3.710616 4.205343 2.757820 2.286487 0.000000 16 H 4.126763 4.768464 2.294792 2.954002 1.745617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4688492 2.3224454 1.8440103 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 219.4385255852 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) = -231.684023394 A.U. after 10 cycles Convg = 0.5556D-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 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 9.12D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 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 0.000368270 -0.000027639 0.000967275 2 6 0.000583720 -0.000768350 -0.000017678 3 6 -0.000372004 0.000568765 -0.001541796 4 6 -0.000072235 -0.000436413 0.001411835 5 6 0.000202593 0.000774693 -0.000175647 6 6 -0.000663007 -0.000612323 -0.000919545 7 1 0.000064921 -0.000149188 0.000092069 8 1 0.000127626 -0.000223478 -0.000141965 9 1 0.000086595 0.000199339 -0.000250363 10 1 -0.000124341 -0.000188530 0.000146825 11 1 -0.000006512 -0.000027393 -0.000203483 12 1 -0.000059588 0.000134608 0.000215268 13 1 -0.000121376 0.000309302 -0.000488362 14 1 -0.000302057 0.000261909 0.000241318 15 1 0.000018719 -0.000169651 0.000550237 16 1 0.000268677 0.000354349 0.000114012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541796 RMS 0.000476251 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 13.36336 # 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 2.091210 1.036244 -0.110375 2 6 0 1.442247 0.036757 0.448186 3 6 0 0.763002 -1.062851 -0.333489 4 6 0 -0.795017 -1.131573 -0.130016 5 6 0 -1.386679 0.139173 0.432703 6 6 0 -2.112062 1.003578 -0.242928 7 1 0 2.566315 1.802415 0.472282 8 1 0 1.380216 -0.027369 1.520865 9 1 0 -1.178562 0.327196 1.471192 10 1 0 -2.344470 0.862403 -1.282818 11 1 0 -2.501510 1.892667 0.215571 12 1 0 2.170640 1.131460 -1.177863 13 1 0 1.191569 -2.020982 -0.054540 14 1 0 0.970042 -0.912410 -1.386591 15 1 0 -1.257744 -1.358226 -1.083652 16 1 0 -1.028680 -1.951097 0.542557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316100 0.000000 3 C 2.494016 1.510472 0.000000 4 C 3.609726 2.589336 1.572751 0.000000 5 C 3.632545 2.830821 2.579349 1.510468 0.000000 6 C 4.205488 3.747732 3.541797 2.511221 1.315240 7 H 1.073420 2.093241 3.480079 4.502177 4.288835 8 H 2.073097 1.076383 2.211742 2.945558 2.977842 9 H 3.700745 2.828345 2.993121 2.199769 1.075697 10 H 4.591308 4.244678 3.776799 2.775914 2.093667 11 H 4.683245 4.364829 4.437747 3.489639 2.089196 12 H 1.074665 2.091164 2.740331 3.874845 4.029029 13 H 3.187335 2.133041 1.086046 2.177904 3.398682 14 H 2.585149 2.119033 1.083754 2.177716 3.157498 15 H 4.230396 3.403301 2.175640 1.083932 2.134985 16 H 4.368552 3.172688 2.183246 1.085621 2.123548 6 7 8 9 10 6 C 0.000000 7 H 4.799675 0.000000 8 H 4.045964 2.419601 0.000000 9 H 2.065702 4.147071 2.583705 0.000000 10 H 1.074856 5.299039 4.746117 3.038151 0.000000 11 H 1.073485 5.075126 4.523067 2.403638 1.825178 12 H 4.385430 1.824751 3.041511 4.345284 4.524337 13 H 4.483016 4.097052 2.547937 3.668695 4.725055 14 H 3.805041 3.657016 3.066731 3.784183 3.761213 15 H 2.648545 5.199424 3.938721 3.061722 2.480289 16 H 3.243580 5.197863 3.234284 2.464842 3.602649 11 12 13 14 15 11 H 0.000000 12 H 4.934581 0.000000 13 H 5.387805 3.486879 0.000000 14 H 4.742052 2.379581 1.747102 0.000000 15 H 3.715271 4.238069 2.738148 2.292064 0.000000 16 H 4.129246 4.764205 2.300199 2.965699 1.746002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4881727 2.3153535 1.8422590 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 219.4344487994 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) = -231.684418384 A.U. after 10 cycles Convg = 0.7312D-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= 3.92D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.87D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350234 -0.000024843 0.001081283 2 6 0.000669436 -0.000894067 -0.000045816 3 6 -0.000467124 0.000681402 -0.001688403 4 6 -0.000033722 -0.000426763 0.001610834 5 6 0.000229897 0.000842654 -0.000197082 6 6 -0.000695863 -0.000683715 -0.001035876 7 1 0.000071982 -0.000162531 0.000105604 8 1 0.000150956 -0.000255146 -0.000162387 9 1 0.000094943 0.000219866 -0.000254222 10 1 -0.000133289 -0.000208896 0.000136879 11 1 -0.000005594 -0.000030179 -0.000227610 12 1 -0.000078427 0.000154919 0.000244390 13 1 -0.000129693 0.000318162 -0.000521506 14 1 -0.000324575 0.000286402 0.000238257 15 1 0.000013270 -0.000183057 0.000576606 16 1 0.000287569 0.000365792 0.000139048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688403 RMS 0.000528711 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 13.65404 # 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 2.094081 1.035888 -0.100459 2 6 0 1.448148 0.028552 0.447556 3 6 0 0.757772 -1.054677 -0.347179 4 6 0 -0.794292 -1.132863 -0.114768 5 6 0 -1.384247 0.146255 0.430585 6 6 0 -2.118343 0.997730 -0.251964 7 1 0 2.577631 1.790650 0.490089 8 1 0 1.396781 -0.054501 1.519599 9 1 0 -1.164964 0.353350 1.463086 10 1 0 -2.362314 0.838316 -1.286563 11 1 0 -2.503971 1.894065 0.195549 12 1 0 2.162490 1.149107 -1.166958 13 1 0 1.193800 -2.018232 -0.099839 14 1 0 0.943439 -0.877634 -1.400166 15 1 0 -1.271491 -1.385230 -1.054782 16 1 0 -1.008540 -1.938557 0.580681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316159 0.000000 3 C 2.493402 1.510499 0.000000 4 C 3.611978 2.587205 1.571315 0.000000 5 C 3.629355 2.834890 2.575927 1.510497 0.000000 6 C 4.215320 3.761448 3.534611 2.512242 1.315211 7 H 1.073422 2.093450 3.479769 4.503626 4.289994 8 H 2.073587 1.076481 2.212135 2.938507 2.993387 9 H 3.678574 2.822259 2.992743 2.199057 1.075654 10 H 4.615770 4.264094 3.768395 2.778010 2.093839 11 H 4.686808 4.377544 4.430418 3.490214 2.088986 12 H 1.074672 2.091072 2.738966 3.880342 4.017113 13 H 3.184047 2.133930 1.086156 2.176375 3.407738 14 H 2.583560 2.118957 1.083789 2.176488 3.133388 15 H 4.254365 3.413537 2.174368 1.083989 2.136463 16 H 4.351727 3.150009 2.182206 1.085676 2.123706 6 7 8 9 10 6 C 0.000000 7 H 4.819911 0.000000 8 H 4.074521 2.420512 0.000000 9 H 2.065322 4.125478 2.594624 0.000000 10 H 1.074862 5.335400 4.775192 3.037994 0.000000 11 H 1.073496 5.091182 4.556960 2.402788 1.825193 12 H 4.380144 1.824754 3.041804 4.315357 4.537041 13 H 4.482126 4.095190 2.553432 3.692004 4.713186 14 H 3.769598 3.655597 3.067261 3.762831 3.726310 15 H 2.653332 5.223847 3.939283 3.061644 2.487523 16 H 3.247575 5.174535 3.196373 2.460883 3.609754 11 12 13 14 15 11 H 0.000000 12 H 4.918053 0.000000 13 H 5.391366 3.479819 0.000000 14 H 4.702473 2.376583 1.747711 0.000000 15 H 3.719691 4.269388 2.718505 2.298447 0.000000 16 H 4.132025 4.758502 2.306459 2.976497 1.746440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5078226 2.3087451 1.8409269 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 219.4398065022 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) = -231.684854023 A.U. after 10 cycles Convg = 0.8556D-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 2.01D+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 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 2.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.61D-09. Inverted reduced A of dimension 313 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 0.000340956 -0.000028465 0.001178660 2 6 0.000750644 -0.001006589 -0.000082793 3 6 -0.000558389 0.000785907 -0.001796368 4 6 0.000011191 -0.000395261 0.001775582 5 6 0.000244930 0.000901206 -0.000214822 6 6 -0.000731400 -0.000759445 -0.001131834 7 1 0.000078641 -0.000175720 0.000116142 8 1 0.000171882 -0.000282468 -0.000182681 9 1 0.000100104 0.000236748 -0.000259592 10 1 -0.000139960 -0.000227419 0.000131068 11 1 -0.000006894 -0.000034439 -0.000248876 12 1 -0.000094085 0.000172003 0.000271141 13 1 -0.000139264 0.000325116 -0.000544315 14 1 -0.000341230 0.000304520 0.000235828 15 1 0.000010427 -0.000189741 0.000595560 16 1 0.000302445 0.000374047 0.000157299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796368 RMS 0.000573544 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 13.94473 # 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 2.096707 1.035512 -0.090511 2 6 0 1.454243 0.020059 0.446611 3 6 0 0.752220 -1.046371 -0.360576 4 6 0 -0.793245 -1.133750 -0.099518 5 6 0 -1.381927 0.153245 0.428472 6 6 0 -2.124452 0.991672 -0.261042 7 1 0 2.588883 1.778503 0.507795 8 1 0 1.414095 -0.082438 1.517552 9 1 0 -1.151864 0.379310 1.454584 10 1 0 -2.379485 0.814002 -1.289994 11 1 0 -2.506518 1.895142 0.175056 12 1 0 2.153540 1.167352 -1.155554 13 1 0 1.194695 -2.014670 -0.144749 14 1 0 0.916461 -0.843206 -1.412442 15 1 0 -1.284282 -1.411190 -1.025295 16 1 0 -0.987737 -1.925311 0.617713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316209 0.000000 3 C 2.492954 1.510516 0.000000 4 C 3.613530 2.584711 1.569792 0.000000 5 C 3.626105 2.839354 2.572209 1.510522 0.000000 6 C 4.224830 3.775164 3.526864 2.513090 1.315193 7 H 1.073425 2.093627 3.479556 4.504312 4.291281 8 H 2.074039 1.076583 2.212377 2.931300 3.009881 9 H 3.656656 2.817244 2.992141 2.198452 1.075612 10 H 4.639410 4.282944 3.759306 2.779771 2.094003 11 H 4.690328 4.390593 4.422530 3.490686 2.088811 12 H 1.074677 2.090988 2.737929 3.885076 4.004632 13 H 3.181223 2.134759 1.086264 2.174849 3.415761 14 H 2.582647 2.119083 1.083824 2.175150 3.108773 15 H 4.276828 3.422645 2.173081 1.084045 2.137856 16 H 4.333803 3.126820 2.181062 1.085733 2.124051 6 7 8 9 10 6 C 0.000000 7 H 4.840015 0.000000 8 H 4.103465 2.421329 0.000000 9 H 2.065015 4.104551 2.607935 0.000000 10 H 1.074873 5.370939 4.803870 3.037881 0.000000 11 H 1.073505 5.107586 4.591768 2.402089 1.825205 12 H 4.374041 1.824763 3.042080 4.284802 4.548763 13 H 4.479772 4.093621 2.558301 3.714209 4.699759 14 H 3.733584 3.654813 3.067780 3.740635 3.691150 15 H 2.657765 5.246514 3.938641 3.061572 2.494196 16 H 3.251633 5.150002 3.158273 2.457350 3.616648 11 12 13 14 15 11 H 0.000000 12 H 4.900647 0.000000 13 H 5.393319 3.473669 0.000000 14 H 4.662133 2.374594 1.748368 0.000000 15 H 3.723780 4.299356 2.699051 2.305592 0.000000 16 H 4.135034 4.751490 2.313513 2.986377 1.746921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5282614 2.3023518 1.8398718 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 219.4521464626 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) = -231.685322738 A.U. after 10 cycles Convg = 0.9244D-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= 3.90D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.57D-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= 1.61D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 8.34D-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 0.000338715 -0.000037151 0.001257010 2 6 0.000825642 -0.001103267 -0.000126438 3 6 -0.000640829 0.000877221 -0.001864279 4 6 0.000058928 -0.000344904 0.001901825 5 6 0.000248609 0.000949417 -0.000228185 6 6 -0.000768603 -0.000835523 -0.001205473 7 1 0.000084531 -0.000188225 0.000123226 8 1 0.000190154 -0.000304780 -0.000203520 9 1 0.000102169 0.000249506 -0.000265545 10 1 -0.000144285 -0.000243356 0.000128620 11 1 -0.000010144 -0.000040216 -0.000266877 12 1 -0.000106610 0.000185453 0.000296205 13 1 -0.000149758 0.000330336 -0.000556591 14 1 -0.000351520 0.000315807 0.000234625 15 1 0.000010196 -0.000189712 0.000607204 16 1 0.000312803 0.000379391 0.000168195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901825 RMS 0.000609515 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.23542 # 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 2.099208 1.035078 -0.080520 2 6 0 1.460559 0.011303 0.445332 3 6 0 0.746386 -1.037937 -0.373648 4 6 0 -0.791897 -1.134182 -0.084316 5 6 0 -1.379742 0.160180 0.426371 6 6 0 -2.130531 0.985350 -0.270136 7 1 0 2.600209 1.765916 0.525390 8 1 0 1.432141 -0.111112 1.514661 9 1 0 -1.139233 0.405143 1.445685 10 1 0 -2.396175 0.789353 -1.293073 11 1 0 -2.509346 1.895815 0.154111 12 1 0 2.143974 1.186116 -1.143592 13 1 0 1.194275 -2.010323 -0.189098 14 1 0 0.889270 -0.809228 -1.423421 15 1 0 -1.296129 -1.435968 -0.995329 16 1 0 -0.966409 -1.911382 0.653548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316248 0.000000 3 C 2.492678 1.510522 0.000000 4 C 3.614442 2.581902 1.568212 0.000000 5 C 3.622910 2.844263 2.568255 1.510541 0.000000 6 C 4.234279 3.789008 3.518672 2.513739 1.315185 7 H 1.073430 2.093771 3.479442 4.504297 4.292808 8 H 2.074448 1.076689 2.212459 2.923994 3.027319 9 H 3.635055 2.813314 2.991323 2.197968 1.075570 10 H 4.662524 4.301372 3.749668 2.781148 2.094154 11 H 4.694113 4.404127 4.414207 3.491040 2.088674 12 H 1.074681 2.090914 2.737239 3.889112 3.991730 13 H 3.178861 2.135504 1.086369 2.173357 3.422784 14 H 2.582402 2.119405 1.083857 2.173734 3.083812 15 H 4.297820 3.430659 2.171815 1.084099 2.139138 16 H 4.314915 3.103263 2.179840 1.085789 2.124576 6 7 8 9 10 6 C 0.000000 7 H 4.860252 0.000000 8 H 4.132839 2.422040 0.000000 9 H 2.064789 4.084370 2.623593 0.000000 10 H 1.074887 5.405953 4.832205 3.037814 0.000000 11 H 1.073514 5.124673 4.627545 2.401557 1.825214 12 H 4.367451 1.824779 3.042338 4.253672 4.559903 13 H 4.476043 4.092324 2.562494 3.735271 4.684898 14 H 3.697266 3.654660 3.068290 3.717700 3.656036 15 H 2.661750 5.267456 3.936845 3.061512 2.500161 16 H 3.255676 5.124423 3.120181 2.454309 3.623193 11 12 13 14 15 11 H 0.000000 12 H 4.882735 0.000000 13 H 5.393748 3.468459 0.000000 14 H 4.621304 2.373602 1.749060 0.000000 15 H 3.727450 4.328003 2.679926 2.313446 0.000000 16 H 4.138217 4.743278 2.321293 2.995344 1.747435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5498312 2.2959780 1.8389806 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 219.4694426567 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) = -231.685816326 A.U. after 10 cycles Convg = 0.9598D-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= 3.90D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.19D-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= 1.64D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.10D-09. Inverted reduced A of dimension 312 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 0.000341861 -0.000049672 0.001314757 2 6 0.000893087 -0.001181958 -0.000174194 3 6 -0.000710025 0.000951492 -0.001892145 4 6 0.000106217 -0.000278963 0.001987115 5 6 0.000241879 0.000987236 -0.000237253 6 6 -0.000806622 -0.000908411 -0.001255357 7 1 0.000089341 -0.000199534 0.000126592 8 1 0.000205538 -0.000321510 -0.000225074 9 1 0.000101284 0.000257900 -0.000271432 10 1 -0.000146290 -0.000256111 0.000129003 11 1 -0.000015105 -0.000047387 -0.000281188 12 1 -0.000116032 0.000194899 0.000319854 13 1 -0.000160536 0.000333523 -0.000558328 14 1 -0.000355003 0.000320134 0.000234461 15 1 0.000012279 -0.000183360 0.000611339 16 1 0.000318127 0.000381722 0.000171849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987115 RMS 0.000635858 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.52611 # 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 2.101671 1.034557 -0.070478 2 6 0 1.467123 0.002300 0.443703 3 6 0 0.740315 -1.029387 -0.386368 4 6 0 -0.790275 -1.134116 -0.069207 5 6 0 -1.377708 0.167099 0.424284 6 6 0 -2.136693 0.978725 -0.279224 7 1 0 2.611711 1.752848 0.542861 8 1 0 1.450926 -0.140479 1.510868 9 1 0 -1.127051 0.430907 1.436380 10 1 0 -2.412532 0.764284 -1.295761 11 1 0 -2.512618 1.896013 0.132737 12 1 0 2.133917 1.205347 -1.131015 13 1 0 1.192573 -2.005234 -0.232727 14 1 0 0.862034 -0.775798 -1.433119 15 1 0 -1.307052 -1.459452 -0.965018 16 1 0 -0.944698 -1.896796 0.688110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 C 2.492578 1.510513 0.000000 4 C 3.614760 2.578830 1.566609 0.000000 5 C 3.619855 2.849666 2.564128 1.510553 0.000000 6 C 4.243868 3.803093 3.510152 2.514169 1.315188 7 H 1.073437 2.093879 3.479429 4.503631 4.294662 8 H 2.074810 1.076796 2.212381 2.916664 3.045724 9 H 3.613815 2.810490 2.990305 2.197614 1.075528 10 H 4.685338 4.319500 3.739611 2.782099 2.094289 11 H 4.698411 4.418279 4.405565 3.491264 2.088580 12 H 1.074685 2.090854 2.736907 3.892482 3.978495 13 H 3.176966 2.136148 1.086471 2.171928 3.428853 14 H 2.582804 2.119913 1.083887 2.172274 3.058667 15 H 4.317369 3.437625 2.170600 1.084150 2.140285 16 H 4.295189 3.079478 2.178571 1.085843 2.125268 6 7 8 9 10 6 C 0.000000 7 H 4.880822 0.000000 8 H 4.162698 2.422632 0.000000 9 H 2.064649 4.065003 2.641590 0.000000 10 H 1.074905 5.440662 4.860254 3.037794 0.000000 11 H 1.073521 5.142708 4.664357 2.401211 1.825222 12 H 4.360621 1.824803 3.042576 4.221989 4.570763 13 H 4.471038 4.091291 2.565965 3.755177 4.668731 14 H 3.660900 3.655122 3.068792 3.694134 3.621257 15 H 2.665206 5.286707 3.933973 3.061465 2.505290 16 H 3.259633 5.097945 3.082303 2.451808 3.629273 11 12 13 14 15 11 H 0.000000 12 H 4.864605 0.000000 13 H 5.392748 3.464228 0.000000 14 H 4.580257 2.373581 1.749775 0.000000 15 H 3.730630 4.355339 2.661250 2.321947 0.000000 16 H 4.141522 4.733960 2.329727 3.003420 1.747970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5728031 2.2894700 1.8381551 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 219.4898590757 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) = -231.686326288 A.U. after 10 cycles Convg = 0.9748D-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 1.87D+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= 3.90D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.01D-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= 5.42D-10 2.90D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 7.90D-09. Inverted reduced A of dimension 312 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 0.000348755 -0.000064884 0.001351011 2 6 0.000951928 -0.001241140 -0.000223204 3 6 -0.000762274 0.001005870 -0.001881262 4 6 0.000150234 -0.000201037 0.002030596 5 6 0.000225822 0.001015058 -0.000242747 6 6 -0.000844751 -0.000974849 -0.001280620 7 1 0.000092810 -0.000209166 0.000126125 8 1 0.000217831 -0.000332208 -0.000247207 9 1 0.000097667 0.000261863 -0.000276816 10 1 -0.000146092 -0.000265199 0.000131819 11 1 -0.000021529 -0.000055717 -0.000291407 12 1 -0.000122403 0.000200023 0.000342122 13 1 -0.000170844 0.000334227 -0.000549833 14 1 -0.000351448 0.000317684 0.000234787 15 1 0.000016237 -0.000171382 0.000607809 16 1 0.000318056 0.000380856 0.000168827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030596 RMS 0.000652208 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.81680 # 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 2.104159 1.033929 -0.060378 2 6 0 1.473969 -0.006939 0.441715 3 6 0 0.734057 -1.020742 -0.398705 4 6 0 -0.788404 -1.133513 -0.054235 5 6 0 -1.375839 0.174041 0.422206 6 6 0 -2.143040 0.971766 -0.288280 7 1 0 2.623465 1.739270 0.560187 8 1 0 1.470477 -0.170504 1.506119 9 1 0 -1.115304 0.456658 1.426653 10 1 0 -2.428689 0.738729 -1.298015 11 1 0 -2.516482 1.895674 0.110965 12 1 0 2.123450 1.225001 -1.117770 13 1 0 1.189629 -1.999465 -0.275480 14 1 0 0.834928 -0.743009 -1.441565 15 1 0 -1.317077 -1.481550 -0.934495 16 1 0 -0.922752 -1.881580 0.721339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316299 0.000000 3 C 2.492653 1.510488 0.000000 4 C 3.614521 2.575552 1.565013 0.000000 5 C 3.616999 2.855616 2.559895 1.510554 0.000000 6 C 4.253764 3.817526 3.501424 2.514362 1.315200 7 H 1.073446 2.093949 3.479512 4.502360 4.296908 8 H 2.075120 1.076904 2.212143 2.909405 3.065142 9 H 3.592972 2.808800 2.989110 2.197393 1.075484 10 H 4.708036 4.337443 3.729270 2.782591 2.094403 11 H 4.703434 4.433174 4.396732 3.491349 2.088530 12 H 1.074690 2.090812 2.736938 3.895201 3.964980 13 H 3.175549 2.136675 1.086568 2.170585 3.434024 14 H 2.583822 2.120593 1.083913 2.170803 3.033498 15 H 4.335501 3.443598 2.169461 1.084197 2.141278 16 H 4.274747 3.055608 2.177282 1.085896 2.126111 6 7 8 9 10 6 C 0.000000 7 H 4.901890 0.000000 8 H 4.193108 2.423098 0.000000 9 H 2.064600 4.046510 2.661937 0.000000 10 H 1.074926 5.475240 4.888084 3.037822 0.000000 11 H 1.073528 5.161910 4.702275 2.401063 1.825227 12 H 4.353748 1.824837 3.042795 4.189745 4.581585 13 H 4.464870 4.090522 2.568671 3.773925 4.651399 14 H 3.624750 3.656171 3.069288 3.670052 3.587109 15 H 2.668065 5.304303 3.930127 3.061435 2.509476 16 H 3.263437 5.070718 3.044865 2.449878 3.634785 11 12 13 14 15 11 H 0.000000 12 H 4.846500 0.000000 13 H 5.390428 3.461019 0.000000 14 H 4.539267 2.374489 1.750500 0.000000 15 H 3.733257 4.381350 2.643125 2.331027 0.000000 16 H 4.144899 4.723612 2.338739 3.010637 1.748515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5974055 2.2826978 1.8373031 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 219.5116173835 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) = -231.686844125 A.U. after 10 cycles Convg = 0.9755D-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 1.71D+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 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 2.90D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.71D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 7.57D-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 0.000357771 -0.000081727 0.001365520 2 6 0.001001341 -0.001279963 -0.000270465 3 6 -0.000794759 0.001038466 -0.001834082 4 6 0.000188724 -0.000114959 0.002032881 5 6 0.000201707 0.001033498 -0.000245904 6 6 -0.000882361 -0.001031857 -0.001281013 7 1 0.000094720 -0.000216677 0.000121848 8 1 0.000226865 -0.000336564 -0.000269589 9 1 0.000091613 0.000261470 -0.000281432 10 1 -0.000143897 -0.000270235 0.000136749 11 1 -0.000029133 -0.000064884 -0.000297200 12 1 -0.000125800 0.000200580 0.000362902 13 1 -0.000179919 0.000331990 -0.000531752 14 1 -0.000340907 0.000308921 0.000234889 15 1 0.000021572 -0.000154706 0.000596634 16 1 0.000312463 0.000376647 0.000160013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032881 RMS 0.000658561 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= -0.0000710521 Current lowest Hessian eigenvalue = 0.0000083339 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.10749 # 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 2.106724 1.033175 -0.050215 2 6 0 1.481129 -0.016407 0.439362 3 6 0 0.727669 -1.012028 -0.410628 4 6 0 -0.786311 -1.132338 -0.039447 5 6 0 -1.374152 0.181047 0.420121 6 6 0 -2.149672 0.964451 -0.297274 7 1 0 2.635530 1.725166 0.577338 8 1 0 1.490837 -0.201155 1.500366 9 1 0 -1.103976 0.482445 1.416480 10 1 0 -2.444772 0.712642 -1.299785 11 1 0 -2.521080 1.894744 0.088839 12 1 0 2.112630 1.245037 -1.103803 13 1 0 1.185494 -1.993095 -0.317205 14 1 0 0.808137 -0.710957 -1.448795 15 1 0 -1.326225 -1.502185 -0.903901 16 1 0 -0.900720 -1.865761 0.753192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316312 0.000000 3 C 2.492899 1.510446 0.000000 4 C 3.613753 2.572128 1.563453 0.000000 5 C 3.614392 2.862164 2.555626 1.510543 0.000000 6 C 4.264114 3.832418 3.492622 2.514309 1.315222 7 H 1.073457 2.093981 3.479690 4.500527 4.299601 8 H 2.075376 1.077012 2.211750 2.902331 3.085638 9 H 3.572546 2.808269 2.987758 2.197307 1.075437 10 H 4.730780 4.355323 3.718800 2.782606 2.094492 11 H 4.709374 4.448936 4.387842 3.491289 2.088527 12 H 1.074694 2.090788 2.737326 3.897259 3.951211 13 H 3.174627 2.137075 1.086657 2.169348 3.438362 14 H 2.585411 2.121428 1.083933 2.169352 3.008472 15 H 4.352237 3.448641 2.168422 1.084239 2.142102 16 H 4.253705 3.031798 2.176003 1.085944 2.127086 6 7 8 9 10 6 C 0.000000 7 H 4.923595 0.000000 8 H 4.224151 2.423430 0.000000 9 H 2.064646 4.028947 2.684660 0.000000 10 H 1.074951 5.509833 4.915779 3.037897 0.000000 11 H 1.073532 5.182471 4.741378 2.401124 1.825230 12 H 4.347003 1.824879 3.042991 4.156913 4.592578 13 H 4.457669 4.090021 2.570574 3.791522 4.633067 14 H 3.589098 3.657769 3.069777 3.645570 3.553907 15 H 2.670272 5.320279 3.925432 3.061424 2.512634 16 H 3.267026 5.042890 3.008110 2.448537 3.639638 11 12 13 14 15 11 H 0.000000 12 H 4.828642 0.000000 13 H 5.386915 3.458875 0.000000 14 H 4.498631 2.376265 1.751221 0.000000 15 H 3.735282 4.406009 2.625631 2.340609 0.000000 16 H 4.148291 4.712300 2.348245 3.017037 1.749056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6238419 2.2755454 1.8363332 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 219.5329204306 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) = -231.687361604 A.U. after 10 cycles Convg = 0.9641D-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 1.57D+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 1.04D-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 8.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 2.89D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.45D-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 0.000367316 -0.000099247 0.001358657 2 6 0.001040663 -0.001298250 -0.000313014 3 6 -0.000805688 0.001048346 -0.001754070 4 6 0.000220069 -0.000024665 0.001995940 5 6 0.000171010 0.001043251 -0.000248307 6 6 -0.000918822 -0.001076835 -0.001256927 7 1 0.000094909 -0.000221677 0.000113926 8 1 0.000232498 -0.000334428 -0.000291764 9 1 0.000083486 0.000256917 -0.000285171 10 1 -0.000139980 -0.000270943 0.000143527 11 1 -0.000037590 -0.000074492 -0.000298324 12 1 -0.000126337 0.000196413 0.000381996 13 1 -0.000187056 0.000326434 -0.000505044 14 1 -0.000323734 0.000294555 0.000234009 15 1 0.000027774 -0.000134425 0.000578066 16 1 0.000301482 0.000369047 0.000146502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995940 RMS 0.000655248 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.39818 # 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 2.109405 1.032279 -0.039985 2 6 0 1.488641 -0.026102 0.436647 3 6 0 0.721216 -1.003280 -0.422102 4 6 0 -0.784021 -1.130556 -0.024891 5 6 0 -1.372657 0.188161 0.418007 6 6 0 -2.156689 0.956765 -0.306170 7 1 0 2.647952 1.710528 0.594272 8 1 0 1.512055 -0.232399 1.493565 9 1 0 -1.093049 0.508320 1.405821 10 1 0 -2.460917 0.685989 -1.301009 11 1 0 -2.526551 1.893169 0.066425 12 1 0 2.101497 1.265408 -1.089064 13 1 0 1.180228 -1.986218 -0.357744 14 1 0 0.781859 -0.679740 -1.454856 15 1 0 -1.334518 -1.521293 -0.873380 16 1 0 -0.878761 -1.849361 0.783634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316319 0.000000 3 C 2.493307 1.510386 0.000000 4 C 3.612478 2.568624 1.561959 0.000000 5 C 3.612070 2.869369 2.551395 1.510518 0.000000 6 C 4.275057 3.847887 3.483899 2.514009 1.315253 7 H 1.073470 2.093975 3.479954 4.498173 4.302786 8 H 2.075575 1.077118 2.211213 2.895576 3.107291 9 H 3.552548 2.808919 2.986268 2.197351 1.075388 10 H 4.753730 4.373275 3.708380 2.782139 2.094555 11 H 4.716412 4.465695 4.379048 3.491083 2.088573 12 H 1.074700 2.090786 2.738058 3.898631 3.937191 13 H 3.174219 2.137342 1.086739 2.168230 3.441937 14 H 2.587518 2.122397 1.083945 2.167952 2.983757 15 H 4.367595 3.452825 2.167495 1.084277 2.142747 16 H 4.232178 3.008200 2.174760 1.085987 2.128170 6 7 8 9 10 6 C 0.000000 7 H 4.946062 0.000000 8 H 4.255918 2.423625 0.000000 9 H 2.064787 4.012356 2.709784 0.000000 10 H 1.074978 5.544576 4.943439 3.038019 0.000000 11 H 1.073535 5.204562 4.781747 2.401399 1.825230 12 H 4.340545 1.824929 3.043163 4.123440 4.603941 13 H 4.449586 4.089802 2.571641 3.807974 4.613933 14 H 3.554250 3.659865 3.070259 3.620807 3.522000 15 H 2.671790 5.334674 3.920033 3.061437 2.514704 16 H 3.270338 5.014616 2.972300 2.447794 3.643755 11 12 13 14 15 11 H 0.000000 12 H 4.811244 0.000000 13 H 5.382357 3.457838 0.000000 14 H 4.458669 2.378834 1.751924 0.000000 15 H 3.736673 4.429270 2.608828 2.350613 0.000000 16 H 4.151642 4.700077 2.358158 3.022666 1.749582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6523021 2.2679048 1.8351515 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 219.5519105744 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) = -231.687871005 A.U. after 10 cycles Convg = 0.9397D-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 1.73D+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 1.06D-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 7.98D-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= 5.51D-10 2.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 7.42D-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 0.000375890 -0.000116607 0.001331422 2 6 0.001069313 -0.001296452 -0.000348121 3 6 -0.000794387 0.001035533 -0.001645569 4 6 0.000243302 0.000065957 0.001922979 5 6 0.000135424 0.001045018 -0.000251693 6 6 -0.000953417 -0.001107703 -0.001209420 7 1 0.000093275 -0.000223839 0.000102674 8 1 0.000234611 -0.000325816 -0.000313181 9 1 0.000073719 0.000248504 -0.000288068 10 1 -0.000134667 -0.000267178 0.000151930 11 1 -0.000046530 -0.000084091 -0.000294670 12 1 -0.000124151 0.000187472 0.000399129 13 1 -0.000191645 0.000317311 -0.000470949 14 1 -0.000300590 0.000275490 0.000231418 15 1 0.000034343 -0.000111716 0.000552600 16 1 0.000285509 0.000358118 0.000129520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922979 RMS 0.000642910 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.68887 # 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 2.112236 1.031227 -0.029687 2 6 0 1.496545 -0.036018 0.433578 3 6 0 0.714772 -0.994537 -0.433089 4 6 0 -0.781558 -1.128135 -0.010624 5 6 0 -1.371366 0.195427 0.415825 6 6 0 -2.164197 0.948700 -0.314923 7 1 0 2.660765 1.695366 0.610939 8 1 0 1.534184 -0.264195 1.485680 9 1 0 -1.082494 0.534335 1.394621 10 1 0 -2.477278 0.658755 -1.301613 11 1 0 -2.533036 1.890905 0.043809 12 1 0 2.090080 1.286056 -1.073509 13 1 0 1.173898 -1.978942 -0.396934 14 1 0 0.756306 -0.649460 -1.459804 15 1 0 -1.341974 -1.538820 -0.843089 16 1 0 -0.857038 -1.832401 0.812640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316322 0.000000 3 C 2.493864 1.510311 0.000000 4 C 3.610713 2.565110 1.560554 0.000000 5 C 3.610059 2.877289 2.547281 1.510479 0.000000 6 C 4.286730 3.864060 3.475427 2.513470 1.315293 7 H 1.073483 2.093933 3.480296 4.495340 4.306502 8 H 2.075717 1.077219 2.210545 2.889287 3.130185 9 H 3.532967 2.810756 2.984650 2.197518 1.075336 10 H 4.777046 4.391454 3.698228 2.781204 2.094590 11 H 4.724723 4.483579 4.370522 3.490736 2.088665 12 H 1.074706 2.090807 2.739108 3.899275 3.922906 13 H 3.174344 2.137475 1.086810 2.167237 3.444826 14 H 2.590074 2.123477 1.083949 2.166628 2.959528 15 H 4.381590 3.456224 2.166691 1.084309 2.143208 16 H 4.210281 2.984967 2.173578 1.086025 2.129338 6 7 8 9 10 6 C 0.000000 7 H 4.969406 0.000000 8 H 4.288509 2.423683 0.000000 9 H 2.065023 3.996766 2.737324 0.000000 10 H 1.075009 5.579597 4.971184 3.038187 0.000000 11 H 1.073537 5.228331 4.823456 2.401884 1.825229 12 H 4.334528 1.824987 3.043312 4.089251 4.615875 13 H 4.440799 4.089880 2.571848 3.823289 4.594233 14 H 3.520541 3.662396 3.070733 3.595872 3.491779 15 H 2.672595 5.347530 3.914093 3.061478 2.515650 16 H 3.273314 4.986056 2.937719 2.447646 3.647067 11 12 13 14 15 11 H 0.000000 12 H 4.794522 0.000000 13 H 5.376926 3.457941 0.000000 14 H 4.419737 2.382099 1.752597 0.000000 15 H 3.737410 4.451069 2.592754 2.360949 0.000000 16 H 4.154886 4.686985 2.368384 3.027578 1.750083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6829704 2.2596726 1.8336598 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 219.5666550871 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) = -231.688365335 A.U. after 10 cycles Convg = 0.8975D-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 1.80D+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 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 7.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 2.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.44D-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 0.000382159 -0.000133112 0.001285442 2 6 0.001086707 -0.001275573 -0.000373490 3 6 -0.000761360 0.001001005 -0.001513667 4 6 0.000258071 0.000153219 0.001818292 5 6 0.000096852 0.001039481 -0.000257734 6 6 -0.000985238 -0.001123068 -0.001140212 7 1 0.000089795 -0.000222916 0.000088576 8 1 0.000233100 -0.000310924 -0.000333201 9 1 0.000062786 0.000236617 -0.000290296 10 1 -0.000128295 -0.000258949 0.000161785 11 1 -0.000055545 -0.000093196 -0.000286289 12 1 -0.000119395 0.000173845 0.000413945 13 1 -0.000193206 0.000304529 -0.000430930 14 1 -0.000272416 0.000252780 0.000226468 15 1 0.000040801 -0.000087777 0.000520974 16 1 0.000265183 0.000344040 0.000110338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818292 RMS 0.000622479 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 15.97955 # 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 2.115244 1.030002 -0.019324 2 6 0 1.504881 -0.046154 0.430170 3 6 0 0.708418 -0.985850 -0.443547 4 6 0 -0.778945 -1.125043 0.003292 5 6 0 -1.370285 0.202893 0.413525 6 6 0 -2.172313 0.940255 -0.323475 7 1 0 2.673987 1.679703 0.627277 8 1 0 1.557269 -0.296486 1.476687 9 1 0 -1.072264 0.560544 1.382803 10 1 0 -2.494037 0.630936 -1.301499 11 1 0 -2.540677 1.887911 0.021108 12 1 0 2.078405 1.306903 -1.057097 13 1 0 1.166589 -1.971390 -0.434602 14 1 0 0.731704 -0.620229 -1.463701 15 1 0 -1.348604 -1.554723 -0.813194 16 1 0 -0.835719 -1.814897 0.840189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316321 0.000000 3 C 2.494551 1.510219 0.000000 4 C 3.608472 2.561658 1.559259 0.000000 5 C 3.608377 2.885980 2.543362 1.510427 0.000000 6 C 4.299269 3.881075 3.467407 2.512709 1.315341 7 H 1.073498 2.093859 3.480704 4.492071 4.310777 8 H 2.075802 1.077315 2.209766 2.883626 3.154404 9 H 3.513767 2.813764 2.982904 2.197793 1.075282 10 H 4.800906 4.410042 3.688604 2.779835 2.094599 11 H 4.734474 4.502719 4.362456 3.490259 2.088802 12 H 1.074711 2.090851 2.740443 3.899133 3.908329 13 H 3.175021 2.137476 1.086872 2.166370 3.447108 14 H 2.593004 2.124643 1.083944 2.165402 2.935961 15 H 4.394233 3.458918 2.166009 1.084336 2.143484 16 H 4.188127 2.962259 2.172478 1.086057 2.130559 6 7 8 9 10 6 C 0.000000 7 H 4.993730 0.000000 8 H 4.322024 2.423609 0.000000 9 H 2.065350 3.982177 2.767266 0.000000 10 H 1.075042 5.615030 4.999151 3.038399 0.000000 11 H 1.073537 5.253904 4.866565 2.402572 1.825226 12 H 4.329115 1.825052 3.043436 4.054242 4.628595 13 H 4.431512 4.090271 2.571179 3.837462 4.574253 14 H 3.488344 3.665289 3.071196 3.570870 3.463687 15 H 2.672683 5.358891 3.907789 3.061556 2.515465 16 H 3.275891 4.957379 2.904668 2.448082 3.649513 11 12 13 14 15 11 H 0.000000 12 H 4.778704 0.000000 13 H 5.370819 3.459207 0.000000 14 H 4.382225 2.385953 1.753227 0.000000 15 H 3.737489 4.471330 2.577429 2.371523 0.000000 16 H 4.157952 4.673057 2.378828 3.031824 1.750548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7160306 2.2507503 1.8317546 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 219.5751597481 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) = -231.688838528 A.U. after 10 cycles Convg = 0.8267D-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 1.82D+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= 5.28D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 7.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-10 2.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 7.48D-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 0.000385048 -0.000148222 0.001222957 2 6 0.001092185 -0.001237072 -0.000387433 3 6 -0.000708303 0.000946674 -0.001364074 4 6 0.000264576 0.000233771 0.001687100 5 6 0.000057358 0.001027305 -0.000267825 6 6 -0.001013095 -0.001122389 -0.001051673 7 1 0.000084533 -0.000218759 0.000072289 8 1 0.000227876 -0.000290143 -0.000351080 9 1 0.000051175 0.000221700 -0.000292166 10 1 -0.000121169 -0.000246429 0.000172985 11 1 -0.000064199 -0.000101308 -0.000273427 12 1 -0.000112230 0.000155792 0.000425980 13 1 -0.000191412 0.000288175 -0.000386620 14 1 -0.000240402 0.000227570 0.000218638 15 1 0.000046699 -0.000063765 0.000484141 16 1 0.000241358 0.000327100 0.000090206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687100 RMS 0.000595142 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 16.27022 # 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 2.118454 1.028588 -0.008900 2 6 0 1.513684 -0.056503 0.426450 3 6 0 0.702248 -0.977278 -0.453430 4 6 0 -0.776205 -1.121253 0.016785 5 6 0 -1.369416 0.210608 0.411038 6 6 0 -2.181161 0.931437 -0.331757 7 1 0 2.687622 1.663583 0.643219 8 1 0 1.581337 -0.329191 1.466575 9 1 0 -1.062286 0.587010 1.370259 10 1 0 -2.511410 0.602543 -1.300546 11 1 0 -2.549608 1.884158 -0.001533 12 1 0 2.066509 1.327846 -1.039803 13 1 0 1.158398 -1.963701 -0.470563 14 1 0 0.708294 -0.592172 -1.466623 15 1 0 -1.354418 -1.568967 -0.783874 16 1 0 -0.814981 -1.796866 0.866266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316320 0.000000 3 C 2.495345 1.510114 0.000000 4 C 3.605763 2.558342 1.558093 0.000000 5 C 3.607032 2.895488 2.539718 1.510360 0.000000 6 C 4.312814 3.899075 3.460064 2.511756 1.315397 7 H 1.073513 2.093756 3.481163 4.488411 4.315623 8 H 2.075834 1.077403 2.208899 2.878760 3.180013 9 H 3.494879 2.817890 2.981009 2.198157 1.075226 10 H 4.825506 4.429249 3.679815 2.778087 2.094585 11 H 4.745826 4.523237 4.355065 3.489668 2.088980 12 H 1.074717 2.090917 2.742013 3.898139 3.893423 13 H 3.176261 2.137350 1.086921 2.165622 3.448867 14 H 2.596223 2.125869 1.083929 2.164293 2.913236 15 H 4.405533 3.460989 2.165448 1.084358 2.143578 16 H 4.165831 2.940235 2.171475 1.086082 2.131802 6 7 8 9 10 6 C 0.000000 7 H 5.019130 0.000000 8 H 4.356555 2.423413 0.000000 9 H 2.065761 3.968552 2.799543 0.000000 10 H 1.075076 5.651015 5.027492 3.038652 0.000000 11 H 1.073535 5.281377 4.911106 2.403442 1.825221 12 H 4.324485 1.825121 3.043534 4.018282 4.642348 13 H 4.421962 4.090993 2.569631 3.850479 4.554336 14 H 3.458072 3.668461 3.071647 3.545888 3.438230 15 H 2.672066 5.368805 3.901310 3.061677 2.514168 16 H 3.278009 4.928761 2.873461 2.449088 3.651043 11 12 13 14 15 11 H 0.000000 12 H 4.764034 0.000000 13 H 5.364263 3.461644 0.000000 14 H 4.346565 2.390270 1.753802 0.000000 15 H 3.736925 4.489963 2.562855 2.382238 0.000000 16 H 4.160762 4.658316 2.389387 3.035461 1.750969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7516705 2.2410454 1.8293288 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 219.5754158694 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) = -231.689285602 A.U. after 10 cycles Convg = 0.7103D-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 1.85D+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= 3.90D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 7.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-10 2.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 7.53D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 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 0.000383854 -0.000161568 0.001146787 2 6 0.001084982 -0.001182755 -0.000389033 3 6 -0.000638074 0.000875349 -0.001202981 4 6 0.000263475 0.000304720 0.001535371 5 6 0.000019068 0.001009178 -0.000282890 6 6 -0.001035446 -0.001106118 -0.000946780 7 1 0.000077656 -0.000211344 0.000054654 8 1 0.000218881 -0.000264087 -0.000365933 9 1 0.000039337 0.000204226 -0.000294133 10 1 -0.000113505 -0.000229959 0.000185519 11 1 -0.000072055 -0.000107951 -0.000256546 12 1 -0.000102817 0.000133787 0.000434620 13 1 -0.000186110 0.000268524 -0.000339764 14 1 -0.000205937 0.000201042 0.000207585 15 1 0.000051634 -0.000040729 0.000443254 16 1 0.000215056 0.000307687 0.000070270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535371 RMS 0.000562306 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 16.56089 # 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 2.121888 1.026965 0.001579 2 6 0 1.522980 -0.067050 0.422454 3 6 0 0.696363 -0.968888 -0.462692 4 6 0 -0.773359 -1.116739 0.029772 5 6 0 -1.368748 0.218622 0.408279 6 6 0 -2.190873 0.922261 -0.339679 7 1 0 2.701655 1.647070 0.658694 8 1 0 1.606373 -0.362196 1.455361 9 1 0 -1.052448 0.613797 1.356849 10 1 0 -2.529656 0.573599 -1.298600 11 1 0 -2.559957 1.879627 -0.023933 12 1 0 2.054447 1.348749 -1.021618 13 1 0 1.149445 -1.956024 -0.504623 14 1 0 0.686329 -0.565424 -1.468657 15 1 0 -1.359423 -1.581527 -0.755322 16 1 0 -0.795002 -1.778320 0.890854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316319 0.000000 3 C 2.496217 1.509998 0.000000 4 C 3.602599 2.555234 1.557069 0.000000 5 C 3.606017 2.905839 2.536425 1.510280 0.000000 6 C 4.327508 3.918200 3.453651 2.510649 1.315461 7 H 1.073528 2.093631 3.481658 4.484407 4.321036 8 H 2.075815 1.077480 2.207968 2.874851 3.207036 9 H 3.476187 2.823027 2.978920 2.198586 1.075172 10 H 4.851068 4.449305 3.672221 2.776040 2.094553 11 H 4.758924 4.545238 4.348582 3.488987 2.089192 12 H 1.074721 2.091002 2.743763 3.896222 3.878152 13 H 3.178067 2.137106 1.086958 2.164983 3.450184 14 H 2.599639 2.127126 1.083905 2.163314 2.891532 15 H 4.415501 3.462520 2.164997 1.084376 2.143500 16 H 4.143510 2.919055 2.170584 1.086102 2.133035 6 7 8 9 10 6 C 0.000000 7 H 5.045684 0.000000 8 H 4.392161 2.423112 0.000000 9 H 2.066245 3.955802 2.834008 0.000000 10 H 1.075113 5.687702 5.056358 3.038942 0.000000 11 H 1.073531 5.310803 4.957055 2.404468 1.825213 12 H 4.320842 1.825192 3.043605 3.981214 4.657422 13 H 4.412420 4.092059 2.567218 3.862304 4.534884 14 H 3.430173 3.671824 3.072078 3.520993 3.415970 15 H 2.670772 5.377326 3.894847 3.061854 2.511805 16 H 3.279604 4.900388 2.844412 2.450644 3.651610 11 12 13 14 15 11 H 0.000000 12 H 4.750783 0.000000 13 H 5.357513 3.465232 0.000000 14 H 4.313221 2.394921 1.754311 0.000000 15 H 3.735746 4.506877 2.549022 2.392992 0.000000 16 H 4.163229 4.642787 2.399959 3.038543 1.751340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7900831 2.2304760 1.8262745 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 219.5654916196 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) = -231.689702776 A.U. after 10 cycles Convg = 0.5737D-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 1.87D+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= 3.90D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 2.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 7.56D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 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 0.000378349 -0.000172967 0.001060252 2 6 0.001064263 -0.001114673 -0.000378256 3 6 -0.000554609 0.000790673 -0.001036881 4 6 0.000255797 0.000363749 0.001369591 5 6 -0.000016020 0.000985852 -0.000303235 6 6 -0.001050376 -0.001075778 -0.000829053 7 1 0.000069450 -0.000200798 0.000036684 8 1 0.000206128 -0.000233636 -0.000376667 9 1 0.000027623 0.000184651 -0.000296776 10 1 -0.000105360 -0.000210025 0.000199485 11 1 -0.000078701 -0.000112715 -0.000236327 12 1 -0.000091334 0.000108582 0.000439026 13 1 -0.000177338 0.000246037 -0.000292150 14 1 -0.000170543 0.000174349 0.000193172 15 1 0.000055258 -0.000019575 0.000399619 16 1 0.000187414 0.000286274 0.000051517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369591 RMS 0.000525533 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 16.85155 # 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 2.125566 1.025112 0.012099 2 6 0 1.532774 -0.077770 0.418236 3 6 0 0.690871 -0.960758 -0.471287 4 6 0 -0.770426 -1.111488 0.042160 5 6 0 -1.368258 0.226984 0.405144 6 6 0 -2.201584 0.912746 -0.347137 7 1 0 2.716046 1.630254 0.673633 8 1 0 1.632300 -0.395337 1.443099 9 1 0 -1.042595 0.640981 1.342392 10 1 0 -2.549073 0.544133 -1.295464 11 1 0 -2.571830 1.874319 -0.045880 12 1 0 2.042317 1.369433 -1.002564 13 1 0 1.139872 -1.948517 -0.536576 14 1 0 0.666067 -0.540133 -1.469904 15 1 0 -1.363628 -1.592389 -0.727740 16 1 0 -0.775962 -1.759276 0.913935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316320 0.000000 3 C 2.497137 1.509874 0.000000 4 C 3.598991 2.552399 1.556193 0.000000 5 C 3.605316 2.917025 2.533550 1.510188 0.000000 6 C 4.343491 3.938572 3.448438 2.509440 1.315534 7 H 1.073541 2.093491 3.482171 4.480111 4.326984 8 H 2.075752 1.077543 2.207004 2.872037 3.235426 9 H 3.457526 2.828992 2.976559 2.199051 1.075120 10 H 4.877839 4.470459 3.666224 2.773788 2.094511 11 H 4.773892 4.568789 4.343254 3.488244 2.089431 12 H 1.074723 2.091101 2.745624 3.893320 3.862493 13 H 3.180426 2.136758 1.086983 2.164438 3.451138 14 H 2.603164 2.128387 1.083871 2.162474 2.871019 15 H 4.424155 3.463593 2.164646 1.084389 2.143261 16 H 4.121285 2.898869 2.169809 1.086118 2.134224 6 7 8 9 10 6 C 0.000000 7 H 5.073448 0.000000 8 H 4.428848 2.422726 0.000000 9 H 2.066790 3.943765 2.870394 0.000000 10 H 1.075150 5.725249 5.085884 3.039266 0.000000 11 H 1.073527 5.342181 5.004309 2.405615 1.825205 12 H 4.318431 1.825260 3.043648 3.942860 4.674160 13 H 4.403185 4.093474 2.563975 3.872878 4.516362 14 H 3.405126 3.675288 3.072484 3.496221 3.397526 15 H 2.668844 5.384516 3.888581 3.062099 2.508449 16 H 3.280610 4.872450 2.817813 2.452733 3.651173 11 12 13 14 15 11 H 0.000000 12 H 4.739252 0.000000 13 H 5.350849 3.469920 0.000000 14 H 4.282685 2.399774 1.754747 0.000000 15 H 3.733999 4.521988 2.535918 2.403687 0.000000 16 H 4.165261 4.626498 2.410438 3.041125 1.751657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8314659 2.2189775 1.8224886 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 219.5436699932 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) = -231.690087540 A.U. after 10 cycles Convg = 0.5788D-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= 3.89D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-10 2.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 7.55D-09. Inverted reduced A of dimension 313 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 0.000368886 -0.000182405 0.000967035 2 6 0.001029267 -0.001035055 -0.000355999 3 6 -0.000462724 0.000697004 -0.000872329 4 6 0.000242819 0.000409193 0.001196503 5 6 -0.000046311 0.000958172 -0.000328464 6 6 -0.001055649 -0.001033935 -0.000702447 7 1 0.000060333 -0.000187424 0.000019520 8 1 0.000189774 -0.000199992 -0.000381942 9 1 0.000016184 0.000163354 -0.000300789 10 1 -0.000096569 -0.000187199 0.000215118 11 1 -0.000083798 -0.000115294 -0.000213655 12 1 -0.000078009 0.000081269 0.000438095 13 1 -0.000165347 0.000221356 -0.000245528 14 1 -0.000135784 0.000148550 0.000175534 15 1 0.000057313 -0.000001012 0.000354654 16 1 0.000159615 0.000263418 0.000034694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196503 RMS 0.000486454 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 17.14219 # 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 2.129515 1.023004 0.022645 2 6 0 1.543042 -0.088619 0.413861 3 6 0 0.685885 -0.952970 -0.479176 4 6 0 -0.767427 -1.105497 0.053843 5 6 0 -1.367904 0.235736 0.401514 6 6 0 -2.213425 0.902918 -0.354002 7 1 0 2.730727 1.613248 0.687979 8 1 0 1.658946 -0.428389 1.429894 9 1 0 -1.032518 0.668635 1.326662 10 1 0 -2.569992 0.514178 -1.290896 11 1 0 -2.585300 1.868251 -0.067137 12 1 0 2.030274 1.389675 -0.982705 13 1 0 1.129850 -1.941340 -0.566222 14 1 0 0.647762 -0.516455 -1.470481 15 1 0 -1.367050 -1.601555 -0.701341 16 1 0 -0.758033 -1.739759 0.935492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316323 0.000000 3 C 2.498073 1.509747 0.000000 4 C 3.594963 2.549886 1.555470 0.000000 5 C 3.604896 2.928987 2.531143 1.510085 0.000000 6 C 4.360896 3.960278 3.444704 2.508183 1.315615 7 H 1.073552 2.093343 3.482687 4.475576 4.333402 8 H 2.075651 1.077590 2.206033 2.870414 3.265034 9 H 3.438676 2.835516 2.973813 2.199520 1.075074 10 H 4.906084 4.492951 3.662260 2.771446 2.094469 11 H 4.790823 4.593899 4.339322 3.487474 2.089687 12 H 1.074721 2.091207 2.747529 3.889402 3.846460 13 H 3.183305 2.136320 1.086994 2.163971 3.451804 14 H 2.606713 2.129628 1.083829 2.161780 2.851853 15 H 4.431527 3.464287 2.164384 1.084400 2.142878 16 H 4.099279 2.879811 2.169152 1.086132 2.135335 6 7 8 9 10 6 C 0.000000 7 H 5.102443 0.000000 8 H 4.466533 2.422278 0.000000 9 H 2.067380 3.932203 2.908281 0.000000 10 H 1.075189 5.763812 5.116156 3.039621 0.000000 11 H 1.073522 5.375441 5.052651 2.406841 1.825195 12 H 4.317543 1.825323 3.043662 3.903047 4.692966 13 H 4.394579 4.095232 2.559969 3.882114 4.499283 14 H 3.383420 3.678767 3.072853 3.471568 3.383548 15 H 2.666342 5.390448 3.882670 3.062428 2.504190 16 H 3.280961 4.845138 2.793907 2.455345 3.649689 11 12 13 14 15 11 H 0.000000 12 H 4.729780 0.000000 13 H 5.344568 3.475613 0.000000 14 H 4.255453 2.404703 1.755105 0.000000 15 H 3.731742 4.535243 2.523533 2.414225 0.000000 16 H 4.166762 4.609501 2.420719 3.043261 1.751920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8760179 2.2065109 1.8178813 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 219.5086265305 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) = -231.690438646 A.U. after 10 cycles Convg = 0.6785D-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= 3.89D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-03 1.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.52D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-10 2.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.48D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356431 -0.000190013 0.000870954 2 6 0.000979567 -0.000946309 -0.000324029 3 6 -0.000367762 0.000599218 -0.000715571 4 6 0.000225959 0.000440137 0.001022764 5 6 -0.000071007 0.000927121 -0.000357488 6 6 -0.001048854 -0.000984040 -0.000571178 7 1 0.000050854 -0.000171715 0.000004354 8 1 0.000170220 -0.000164718 -0.000380204 9 1 0.000004873 0.000140561 -0.000306941 10 1 -0.000086679 -0.000162046 0.000232779 11 1 -0.000087124 -0.000115541 -0.000189571 12 1 -0.000063180 0.000053331 0.000430452 13 1 -0.000150606 0.000195285 -0.000201509 14 1 -0.000103155 0.000124524 0.000155118 15 1 0.000057667 0.000014473 0.000309813 16 1 0.000132797 0.000239732 0.000020258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048854 RMS 0.000446663 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 17.43282 # 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 2.133766 1.020615 0.033190 2 6 0 1.553718 -0.099529 0.409416 3 6 0 0.681510 -0.945607 -0.486331 4 6 0 -0.764380 -1.098783 0.064708 5 6 0 -1.367627 0.244912 0.397257 6 6 0 -2.226507 0.892808 -0.360128 7 1 0 2.745604 1.596186 0.701697 8 1 0 1.686020 -0.461058 1.415921 9 1 0 -1.021962 0.696831 1.309391 10 1 0 -2.592758 0.483767 -1.284606 11 1 0 -2.600393 1.861463 -0.087445 12 1 0 2.018559 1.409203 -0.962166 13 1 0 1.119577 -1.934643 -0.593372 14 1 0 0.631646 -0.494541 -1.470524 15 1 0 -1.369713 -1.609048 -0.676332 16 1 0 -0.741373 -1.719805 0.955502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316330 0.000000 3 C 2.498996 1.509622 0.000000 4 C 3.590555 2.547726 1.554897 0.000000 5 C 3.604720 2.941606 2.529234 1.509970 0.000000 6 C 4.379841 3.983345 3.442711 2.506937 1.315704 7 H 1.073559 2.093196 3.483189 4.470861 4.340195 8 H 2.075518 1.077617 2.205083 2.870005 3.295577 9 H 3.419377 2.842231 2.970528 2.199957 1.075036 10 H 4.936074 4.516992 3.660763 2.769130 2.094437 11 H 4.809764 4.620498 4.337008 3.486710 2.089948 12 H 1.074713 2.091312 2.749409 3.884483 3.830125 13 H 3.186646 2.135815 1.086993 2.163568 3.452244 14 H 2.610214 2.130827 1.083782 2.161234 2.834164 15 H 4.437670 3.464671 2.164202 1.084408 2.142374 16 H 4.077620 2.861983 2.168608 1.086146 2.136339 6 7 8 9 10 6 C 0.000000 7 H 5.132650 0.000000 8 H 4.505016 2.421794 0.000000 9 H 2.068001 3.920801 2.947070 0.000000 10 H 1.075228 5.803532 5.147182 3.040003 0.000000 11 H 1.073517 5.410434 5.101720 2.408103 1.825185 12 H 4.318530 1.825376 3.043642 3.861633 4.714303 13 H 4.386931 4.097307 2.555302 3.889904 4.484189 14 H 3.365524 3.682187 3.073172 3.446986 3.374675 15 H 2.663337 5.395213 3.877229 3.062859 2.499143 16 H 3.280587 4.818633 2.772844 2.458475 3.647115 11 12 13 14 15 11 H 0.000000 12 H 4.722753 0.000000 13 H 5.338966 3.482166 0.000000 14 H 4.231989 2.409605 1.755382 0.000000 15 H 3.729049 4.546639 2.511864 2.424521 0.000000 16 H 4.167634 4.591880 2.430700 3.045005 1.752131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9239329 2.1930702 1.8123849 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 219.4596147138 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) = -231.690756032 A.U. after 10 cycles Convg = 0.7324D-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= 3.89D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 8.66D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 2.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 7.37D-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 0.000342540 -0.000195929 0.000775629 2 6 0.000915417 -0.000851029 -0.000284865 3 6 -0.000275173 0.000502387 -0.000572046 4 6 0.000206683 0.000456475 0.000854522 5 6 -0.000090450 0.000893719 -0.000388662 6 6 -0.001027731 -0.000930027 -0.000439563 7 1 0.000041643 -0.000154382 -0.000007734 8 1 0.000148201 -0.000129763 -0.000369804 9 1 -0.000006815 0.000116303 -0.000315944 10 1 -0.000074930 -0.000135015 0.000252903 11 1 -0.000088603 -0.000113515 -0.000165183 12 1 -0.000047362 0.000026606 0.000414623 13 1 -0.000133792 0.000168748 -0.000161439 14 1 -0.000073935 0.000102912 0.000132715 15 1 0.000056352 0.000026645 0.000266492 16 1 0.000107954 0.000215863 0.000008356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027731 RMS 0.000407593 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 17.72343 # 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 2.138364 1.017914 0.043700 2 6 0 1.564690 -0.110404 0.405006 3 6 0 0.677839 -0.938742 -0.492742 4 6 0 -0.761305 -1.091383 0.074640 5 6 0 -1.367353 0.254526 0.392237 6 6 0 -2.240911 0.882446 -0.365355 7 1 0 2.760564 1.579213 0.714780 8 1 0 1.713096 -0.492980 1.401441 9 1 0 -1.010650 0.725622 1.290279 10 1 0 -2.617691 0.452937 -1.276267 11 1 0 -2.617080 1.854013 -0.106544 12 1 0 2.007512 1.427701 -0.941147 13 1 0 1.109276 -1.928553 -0.617876 14 1 0 0.617909 -0.474523 -1.470179 15 1 0 -1.371658 -1.614922 -0.652911 16 1 0 -0.726107 -1.699466 0.973943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316338 0.000000 3 C 2.499882 1.509503 0.000000 4 C 3.585830 2.545921 1.554464 0.000000 5 C 3.604759 2.954693 2.527822 1.509846 0.000000 6 C 4.400423 4.007718 3.442681 2.505760 1.315801 7 H 1.073563 2.093056 3.483669 4.466031 4.347244 8 H 2.075359 1.077624 2.204176 2.870740 3.326624 9 H 3.399365 2.848688 2.966524 2.200331 1.075010 10 H 4.968055 4.542723 3.662130 2.766955 2.094425 11 H 4.830723 4.648421 4.336487 3.485985 2.090206 12 H 1.074696 2.091408 2.751209 3.878654 3.813655 13 H 3.190356 2.135264 1.086978 2.163216 3.452514 14 H 2.613615 2.131970 1.083731 2.160837 2.818044 15 H 4.442673 3.464808 2.164095 1.084414 2.141773 16 H 4.056440 2.845445 2.168163 1.086163 2.137210 6 7 8 9 10 6 C 0.000000 7 H 5.164003 0.000000 8 H 4.543956 2.421297 0.000000 9 H 2.068637 3.909204 2.985991 0.000000 10 H 1.075268 5.844518 5.178860 3.040409 0.000000 11 H 1.073512 5.446939 5.151002 2.409356 1.825175 12 H 4.321797 1.825414 3.043586 3.818570 4.738667 13 H 4.380552 4.099652 2.550119 3.896124 4.471605 14 H 3.351843 3.685492 3.073431 3.422379 3.371482 15 H 2.659913 5.398920 3.872315 3.063406 2.493434 16 H 3.279424 4.793098 2.754647 2.462130 3.643401 11 12 13 14 15 11 H 0.000000 12 H 4.718597 0.000000 13 H 5.334322 3.489380 0.000000 14 H 4.212688 2.414400 1.755581 0.000000 15 H 3.726004 4.556251 2.500924 2.434505 0.000000 16 H 4.167787 4.573775 2.440287 3.046408 1.752295 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9753895 2.1786868 1.8059634 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 219.3965999786 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) = -231.691040661 A.U. after 10 cycles Convg = 0.7389D-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 1.87D+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= 3.88D-01 9.91D-02. 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= 3.78D-05 8.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 2.74D-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 7.24D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.14 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 0.000329146 -0.000200210 0.000684128 2 6 0.000838133 -0.000752066 -0.000241419 3 6 -0.000189862 0.000411335 -0.000445877 4 6 0.000186331 0.000458896 0.000697019 5 6 -0.000106293 0.000858922 -0.000419919 6 6 -0.000990528 -0.000875781 -0.000311777 7 1 0.000033355 -0.000136293 -0.000015966 8 1 0.000124829 -0.000097312 -0.000349405 9 1 -0.000019753 0.000090411 -0.000328287 10 1 -0.000060330 -0.000106355 0.000275812 11 1 -0.000088348 -0.000109463 -0.000141551 12 1 -0.000031284 0.000003151 0.000389360 13 1 -0.000115744 0.000142728 -0.000126288 14 1 -0.000049046 0.000084066 0.000109423 15 1 0.000053567 0.000035518 0.000225910 16 1 0.000085826 0.000192453 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990528 RMS 0.000370425 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 18.01401 # 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 2.143375 1.014872 0.054125 2 6 0 1.575794 -0.121118 0.400755 3 6 0 0.674939 -0.932426 -0.498419 4 6 0 -0.758225 -1.083364 0.083528 5 6 0 -1.367008 0.264569 0.386326 6 6 0 -2.256669 0.871865 -0.369519 7 1 0 2.775491 1.562472 0.727251 8 1 0 1.739623 -0.523733 1.386807 9 1 0 -0.998327 0.755018 1.269022 10 1 0 -2.645034 0.421731 -1.265532 11 1 0 -2.635276 1.845975 -0.124185 12 1 0 1.997572 1.444834 -0.919933 13 1 0 1.099181 -1.923155 -0.639633 14 1 0 0.606678 -0.456490 -1.469599 15 1 0 -1.372935 -1.619263 -0.631250 16 1 0 -0.712324 -1.678818 0.990793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316348 0.000000 3 C 2.500715 1.509395 0.000000 4 C 3.580885 2.544444 1.554157 0.000000 5 C 3.605010 2.968004 2.526879 1.509711 0.000000 6 C 4.422704 4.033251 3.444766 2.504698 1.315906 7 H 1.073562 2.092928 3.484121 4.461163 4.354432 8 H 2.075178 1.077607 2.203329 2.872449 3.357609 9 H 3.378430 2.854400 2.961610 2.200613 1.074997 10 H 5.002217 4.570185 3.666664 2.765018 2.094442 11 H 4.853662 4.677407 4.337867 3.485326 2.090448 12 H 1.074670 2.091487 2.752889 3.872097 3.797333 13 H 3.194314 2.134691 1.086953 2.162907 3.452653 14 H 2.616883 2.133046 1.083682 2.160587 2.803537 15 H 4.446666 3.464748 2.164065 1.084419 2.141102 16 H 4.035879 2.830205 2.167799 1.086187 2.137929 6 7 8 9 10 6 C 0.000000 7 H 5.196391 0.000000 8 H 4.582873 2.420804 0.000000 9 H 2.069275 3.897075 3.024144 0.000000 10 H 1.075308 5.886813 5.210952 3.040837 0.000000 11 H 1.073509 5.484680 5.199842 2.410564 1.825168 12 H 4.327796 1.825435 3.043493 3.773961 4.766547 13 H 4.375709 4.102193 2.544603 3.900656 4.461993 14 H 3.342673 3.688645 3.073620 3.397623 3.374396 15 H 2.656165 5.401704 3.867914 3.064079 2.487209 16 H 3.277413 4.768675 2.739177 2.466326 3.638499 11 12 13 14 15 11 H 0.000000 12 H 4.717776 0.000000 13 H 5.330872 3.497003 0.000000 14 H 4.197827 2.419039 1.755708 0.000000 15 H 3.722700 4.564247 2.490738 2.444124 0.000000 16 H 4.167143 4.555394 2.449395 3.047521 1.752420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0305362 2.1634266 1.7986169 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 219.3202589204 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) = -231.691294298 A.U. after 10 cycles Convg = 0.7153D-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 1.86D+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 9.39D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-03 1.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 8.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 2.70D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 7.11D-09. Inverted reduced A of dimension 312 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 0.000318182 -0.000202716 0.000598630 2 6 0.000750292 -0.000652516 -0.000196628 3 6 -0.000115610 0.000330123 -0.000339400 4 6 0.000166012 0.000448852 0.000554222 5 6 -0.000121327 0.000823430 -0.000449008 6 6 -0.000936405 -0.000824482 -0.000191644 7 1 0.000026545 -0.000118395 -0.000020058 8 1 0.000101492 -0.000069487 -0.000318523 9 1 -0.000035011 0.000062610 -0.000343934 10 1 -0.000041857 -0.000076129 0.000301409 11 1 -0.000086626 -0.000103804 -0.000119559 12 1 -0.000015848 -0.000015097 0.000354186 13 1 -0.000097386 0.000118172 -0.000096572 14 1 -0.000028946 0.000068056 0.000086537 15 1 0.000049659 0.000041318 0.000188992 16 1 0.000066832 0.000170066 -0.000008651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936405 RMS 0.000336051 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 18.30458 # 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 2.148888 1.011456 0.064395 2 6 0 1.586836 -0.131522 0.396801 3 6 0 0.672848 -0.926680 -0.503391 4 6 0 -0.755161 -1.074814 0.091274 5 6 0 -1.366535 0.274995 0.379418 6 6 0 -2.273758 0.861096 -0.372464 7 1 0 2.790287 1.546087 0.739157 8 1 0 1.764960 -0.552871 1.372453 9 1 0 -0.984820 0.784968 1.245354 10 1 0 -2.674902 0.390213 -1.252083 11 1 0 -2.654845 1.837426 -0.140151 12 1 0 1.989263 1.460267 -0.898896 13 1 0 1.089523 -1.918485 -0.658616 14 1 0 0.598003 -0.440467 -1.468928 15 1 0 -1.373605 -1.622196 -0.611487 16 1 0 -0.700064 -1.657956 1.006033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316357 0.000000 3 C 2.501489 1.509303 0.000000 4 C 3.575857 2.543246 1.553957 0.000000 5 C 3.605526 2.981268 2.526352 1.509565 0.000000 6 C 4.446713 4.059711 3.449025 2.503785 1.316015 7 H 1.073557 2.092815 3.484544 4.456352 4.361680 8 H 2.074979 1.077571 2.202551 2.874866 3.387881 9 H 3.356500 2.858918 2.955623 2.200780 1.075000 10 H 5.038651 4.599286 3.674530 2.763388 2.094491 11 H 4.878517 4.707116 4.341171 3.484752 2.090667 12 H 1.074635 2.091547 2.754431 3.865092 3.781579 13 H 3.198367 2.134118 1.086918 2.162632 3.452693 14 H 2.620001 2.134053 1.083635 2.160481 2.790641 15 H 4.449820 3.464529 2.164116 1.084422 2.140391 16 H 4.016089 2.816217 2.167490 1.086220 2.138487 6 7 8 9 10 6 C 0.000000 7 H 5.229672 0.000000 8 H 4.621178 2.420327 0.000000 9 H 2.069902 3.884195 3.060597 0.000000 10 H 1.075349 5.930376 5.243087 3.041282 0.000000 11 H 1.073507 5.523362 5.247492 2.411696 1.825163 12 H 4.336991 1.825437 3.043364 3.728137 4.798353 13 H 4.372598 4.104829 2.538967 3.903416 4.455691 14 H 3.338160 3.691632 3.073738 3.372587 3.383631 15 H 2.652196 5.403725 3.863943 3.064873 2.480630 16 H 3.274506 4.745488 2.726136 2.471080 3.632363 11 12 13 14 15 11 H 0.000000 12 H 4.720772 0.000000 13 H 5.328787 3.504744 0.000000 14 H 4.187537 2.423496 1.755771 0.000000 15 H 3.719236 4.570893 2.481332 2.453350 0.000000 16 H 4.165645 4.537019 2.457958 3.048391 1.752514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0894741 2.1473797 1.7903810 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 219.2318094293 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) = -231.691519248 A.U. after 10 cycles Convg = 0.6682D-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 1.84D+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 9.07D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 2.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.08D-09. Inverted reduced A of dimension 312 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 0.000311065 -0.000203103 0.000520250 2 6 0.000655637 -0.000555530 -0.000153060 3 6 -0.000054675 0.000261557 -0.000253012 4 6 0.000146513 0.000428376 0.000428631 5 6 -0.000138768 0.000787456 -0.000473703 6 6 -0.000865736 -0.000778006 -0.000082474 7 1 0.000021537 -0.000101575 -0.000020344 8 1 0.000079613 -0.000047885 -0.000278081 9 1 -0.000053496 0.000032762 -0.000361960 10 1 -0.000018798 -0.000044383 0.000328797 11 1 -0.000083794 -0.000097048 -0.000099809 12 1 -0.000001972 -0.000026798 0.000309966 13 1 -0.000079625 0.000095896 -0.000072338 14 1 -0.000013607 0.000054728 0.000065365 15 1 0.000045053 0.000044422 0.000156293 16 1 0.000051053 0.000149130 -0.000014521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865736 RMS 0.000305077 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 18.59512 # 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 2.155019 1.007643 0.074423 2 6 0 1.597604 -0.141458 0.393287 3 6 0 0.671565 -0.921483 -0.507703 4 6 0 -0.752142 -1.065842 0.097803 5 6 0 -1.365916 0.285721 0.371444 6 6 0 -2.292091 0.850172 -0.374065 7 1 0 2.804899 1.530147 0.750554 8 1 0 1.788443 -0.579964 1.358864 9 1 0 -0.970105 0.815334 1.219090 10 1 0 -2.707225 0.358485 -1.235671 11 1 0 -2.675620 1.828441 -0.154268 12 1 0 1.983149 1.473700 -0.878468 13 1 0 1.080515 -1.914514 -0.674880 14 1 0 0.591846 -0.426402 -1.468286 15 1 0 -1.373728 -1.623878 -0.593718 16 1 0 -0.689324 -1.637001 1.019651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316366 0.000000 3 C 2.502205 1.509229 0.000000 4 C 3.570920 2.542264 1.553840 0.000000 5 C 3.606435 2.994230 2.526177 1.509411 0.000000 6 C 4.472440 4.086794 3.455412 2.503040 1.316126 7 H 1.073549 2.092717 3.484941 4.451717 4.368984 8 H 2.074768 1.077518 2.201846 2.877660 3.416781 9 H 3.333713 2.861910 2.948462 2.200821 1.075017 10 H 5.077319 4.629796 3.685713 2.762103 2.094570 11 H 4.905209 4.737168 4.346336 3.484276 2.090856 12 H 1.074593 2.091589 2.755834 3.858005 3.766937 13 H 3.202345 2.133563 1.086876 2.162386 3.452659 14 H 2.622964 2.134993 1.083595 2.160514 2.779309 15 H 4.452344 3.464183 2.164251 1.084424 2.139665 16 H 3.997234 2.803394 2.167209 1.086265 2.138880 6 7 8 9 10 6 C 0.000000 7 H 5.263690 0.000000 8 H 4.658228 2.419874 0.000000 9 H 2.070508 3.870547 3.094508 0.000000 10 H 1.075388 5.975065 5.274783 3.041735 0.000000 11 H 1.073506 5.562712 5.293188 2.412733 1.825158 12 H 4.349815 1.825424 3.043206 3.681699 4.834347 13 H 4.371320 4.107438 2.533437 3.904386 4.452862 14 H 3.338271 3.694447 3.073793 3.347176 3.399122 15 H 2.648123 5.405170 3.860267 3.065769 2.473879 16 H 3.270677 4.723646 2.715092 2.476400 3.624964 11 12 13 14 15 11 H 0.000000 12 H 4.728047 0.000000 13 H 5.328160 3.512292 0.000000 14 H 4.181781 2.427756 1.755781 0.000000 15 H 3.715715 4.576538 2.472724 2.462173 0.000000 16 H 4.163261 4.519007 2.465923 3.049061 1.752581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1522378 2.1306445 1.7813201 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 219.1327046871 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) = -231.691718076 A.U. after 10 cycles Convg = 0.5971D-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 1.75D+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= 3.86D-01 8.97D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 2.64D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 7.21D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.23 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 0.000308173 -0.000200971 0.000449106 2 6 0.000558624 -0.000463914 -0.000112648 3 6 -0.000007717 0.000206875 -0.000185390 4 6 0.000128256 0.000399792 0.000321303 5 6 -0.000161217 0.000750584 -0.000491952 6 6 -0.000780196 -0.000736606 0.000013056 7 1 0.000018328 -0.000086513 -0.000017718 8 1 0.000060313 -0.000033105 -0.000230686 9 1 -0.000075504 0.000001172 -0.000380344 10 1 0.000008860 -0.000011433 0.000355992 11 1 -0.000080183 -0.000089696 -0.000082571 12 1 0.000009630 -0.000031664 0.000259210 13 1 -0.000063234 0.000076498 -0.000053229 14 1 -0.000002589 0.000043784 0.000047015 15 1 0.000040177 0.000045292 0.000127999 16 1 0.000038279 0.000129906 -0.000019143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780196 RMS 0.000277832 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 18.88565 # 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 2.161898 1.003411 0.084106 2 6 0 1.607897 -0.150770 0.390350 3 6 0 0.671053 -0.916772 -0.511408 4 6 0 -0.749198 -1.056570 0.103075 5 6 0 -1.365187 0.296629 0.362387 6 6 0 -2.311520 0.839127 -0.374242 7 1 0 2.819334 1.514700 0.761490 8 1 0 1.809463 -0.604642 1.346531 9 1 0 -0.954341 0.845895 1.190177 10 1 0 -2.741738 0.326690 -1.216175 11 1 0 -2.697418 1.819081 -0.166421 12 1 0 1.979777 1.484901 -0.859109 13 1 0 1.072324 -1.911156 -0.688558 14 1 0 0.588086 -0.414154 -1.467756 15 1 0 -1.373362 -1.624495 -0.577995 16 1 0 -0.680059 -1.616089 1.031650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316373 0.000000 3 C 2.502871 1.509174 0.000000 4 C 3.566282 2.541436 1.553784 0.000000 5 C 3.607951 3.006689 2.526288 1.509249 0.000000 6 C 4.499838 4.114162 3.463775 2.502468 1.316234 7 H 1.073540 2.092633 3.485318 4.447399 4.376436 8 H 2.074552 1.077456 2.201214 2.880480 3.443723 9 H 3.310461 2.863237 2.940117 2.200737 1.075045 10 H 5.118039 4.661353 3.700004 2.761166 2.094673 11 H 4.933663 4.767185 4.353218 3.483900 2.091014 12 H 1.074548 2.091617 2.757116 3.851257 3.754041 13 H 3.206070 2.133035 1.086830 2.162162 3.452573 14 H 2.625767 2.135871 1.083563 2.160680 2.769460 15 H 4.454474 3.463736 2.164471 1.084425 2.138950 16 H 3.979490 2.791625 2.166927 1.086321 2.139113 6 7 8 9 10 6 C 0.000000 7 H 5.298297 0.000000 8 H 4.693402 2.419447 0.000000 9 H 2.071083 3.856384 3.125238 0.000000 10 H 1.075421 6.020635 5.305494 3.042185 0.000000 11 H 1.073507 5.602519 5.336238 2.413663 1.825152 12 H 4.366618 1.825400 3.043033 3.635512 4.874593 13 H 4.371870 4.109887 2.528228 3.903632 4.453470 14 H 3.342783 3.697091 3.073802 3.321356 3.420507 15 H 2.644067 5.406243 3.856718 3.066731 2.467153 16 H 3.265928 4.703252 2.705530 2.482282 3.616300 11 12 13 14 15 11 H 0.000000 12 H 4.740005 0.000000 13 H 5.329001 3.519341 0.000000 14 H 4.180353 2.431803 1.755748 0.000000 15 H 3.712241 4.581584 2.464910 2.470603 0.000000 16 H 4.159989 4.501759 2.473262 3.049569 1.752626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2187825 2.1133133 1.7715188 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 219.0243089381 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) = -231.691893350 A.U. after 10 cycles Convg = 0.5026D-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 1.84D+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 8.95D-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= 3.76D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.50D-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= 1.70D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.41D-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 0.000308502 -0.000196116 0.000384610 2 6 0.000463758 -0.000379650 -0.000076621 3 6 0.000025938 0.000165706 -0.000134037 4 6 0.000111336 0.000365385 0.000232074 5 6 -0.000189688 0.000711833 -0.000501990 6 6 -0.000682574 -0.000699013 0.000092988 7 1 0.000016593 -0.000073571 -0.000013416 8 1 0.000044153 -0.000024517 -0.000180340 9 1 -0.000100377 -0.000031202 -0.000396139 10 1 0.000040180 0.000021901 0.000380043 11 1 -0.000075996 -0.000082153 -0.000067811 12 1 0.000018632 -0.000030663 0.000205826 13 1 -0.000048771 0.000060295 -0.000038613 14 1 0.000004805 0.000034871 0.000032206 15 1 0.000035393 0.000044413 0.000103999 16 1 0.000028116 0.000112477 -0.000022778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711833 RMS 0.000254311 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.17617 # 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 2.169665 0.998752 0.093337 2 6 0 1.617547 -0.159323 0.388103 3 6 0 0.671244 -0.912447 -0.514562 4 6 0 -0.746362 -1.047121 0.107085 5 6 0 -1.364433 0.307577 0.352285 6 6 0 -2.331852 0.827998 -0.372973 7 1 0 2.833661 1.499747 0.771996 8 1 0 1.827521 -0.626634 1.335892 9 1 0 -0.937862 0.876360 1.158713 10 1 0 -2.777989 0.295007 -1.193623 11 1 0 -2.720060 1.809394 -0.176560 12 1 0 1.979622 1.493722 -0.841250 13 1 0 1.065069 -1.908271 -0.699860 14 1 0 0.586529 -0.403503 -1.467379 15 1 0 -1.372555 -1.624248 -0.564318 16 1 0 -0.672190 -1.595366 1.042056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.503496 1.509136 0.000000 4 C 3.562162 2.540713 1.553766 0.000000 5 C 3.610350 3.018523 2.526630 1.509086 0.000000 6 C 4.528825 4.141472 3.473871 2.502061 1.316335 7 H 1.073529 2.092563 3.485680 4.443558 4.384224 8 H 2.074340 1.077392 2.200647 2.882993 3.468256 9 H 3.287360 2.862970 2.930683 2.200539 1.075082 10 H 5.160505 4.693508 3.717026 2.760554 2.094787 11 H 4.963809 4.796825 4.361606 3.483621 2.091138 12 H 1.074506 2.091641 2.758302 3.845284 3.743550 13 H 3.209373 2.132538 1.086784 2.161949 3.452459 14 H 2.628398 2.136688 1.083541 2.160967 2.760989 15 H 4.456452 3.463210 2.164774 1.084424 2.138264 16 H 3.963036 2.780786 2.166622 1.086390 2.139199 6 7 8 9 10 6 C 0.000000 7 H 5.333359 0.000000 8 H 4.726157 2.419048 0.000000 9 H 2.071619 3.842206 3.152416 0.000000 10 H 1.075446 6.066768 5.334660 3.042618 0.000000 11 H 1.073509 5.642646 5.376080 2.414484 1.825142 12 H 4.387627 1.825371 3.042859 3.590640 4.918938 13 H 4.374140 4.112039 2.523533 3.901308 4.457279 14 H 3.351308 3.699563 3.073789 3.295174 3.447149 15 H 2.640147 5.407156 3.853118 3.067708 2.460653 16 H 3.260288 4.684405 2.696913 2.488698 3.606405 11 12 13 14 15 11 H 0.000000 12 H 4.756939 0.000000 13 H 5.331237 3.525614 0.000000 14 H 4.182900 2.435613 1.755681 0.000000 15 H 3.708912 4.586449 2.457855 2.478658 0.000000 16 H 4.155861 4.485689 2.479970 3.049946 1.752649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2889836 2.0954638 1.7610731 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 218.9076893483 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) = -231.692047411 A.U. after 10 cycles Convg = 0.3960D-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 9.04D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-03 1.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 2.61D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 7.69D-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 0.000309689 -0.000188732 0.000325861 2 6 0.000374951 -0.000303575 -0.000045625 3 6 0.000047839 0.000136330 -0.000095929 4 6 0.000095630 0.000327150 0.000159882 5 6 -0.000223197 0.000670004 -0.000502429 6 6 -0.000576357 -0.000662947 0.000156134 7 1 0.000015783 -0.000062764 -0.000008688 8 1 0.000031089 -0.000020431 -0.000131600 9 1 -0.000126526 -0.000062829 -0.000406151 10 1 0.000073368 0.000054309 0.000397685 11 1 -0.000071273 -0.000074684 -0.000055296 12 1 0.000025119 -0.000025792 0.000154314 13 1 -0.000036525 0.000047285 -0.000027716 14 1 0.000009354 0.000027635 0.000021165 15 1 0.000030958 0.000042256 0.000083972 16 1 0.000020097 0.000096786 -0.000025578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670004 RMS 0.000234104 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.46669 # 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 2.178448 0.993661 0.102017 2 6 0 1.626430 -0.167010 0.386628 3 6 0 0.672047 -0.908383 -0.517223 4 6 0 -0.743667 -1.037612 0.109869 5 6 0 -1.363778 0.318409 0.341229 6 6 0 -2.352864 0.816820 -0.370299 7 1 0 2.847993 1.485250 0.782084 8 1 0 1.842273 -0.645776 1.327288 9 1 0 -0.921128 0.906412 1.124942 10 1 0 -2.815410 0.263630 -1.168202 11 1 0 -2.743375 1.799410 -0.184703 12 1 0 1.983041 1.500105 -0.825248 13 1 0 1.058810 -1.905690 -0.709050 14 1 0 0.586924 -0.394173 -1.467157 15 1 0 -1.371347 -1.623338 -0.552638 16 1 0 -0.665619 -1.574971 1.050916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316390 0.000000 3 C 2.504091 1.509115 0.000000 4 C 3.558776 2.540060 1.553766 0.000000 5 C 3.613939 3.029693 2.527161 1.508927 0.000000 6 C 4.559293 4.168410 3.485398 2.501799 1.316426 7 H 1.073519 2.092502 3.486032 4.440352 4.392595 8 H 2.074140 1.077333 2.200139 2.884914 3.490091 9 H 3.265174 2.861362 2.920341 2.200249 1.075124 10 H 5.204326 4.725768 3.736273 2.760220 2.094902 11 H 4.995576 4.825807 4.371248 3.483432 2.091232 12 H 1.074472 2.091671 2.759420 3.840493 3.736077 13 H 3.212111 2.132068 1.086741 2.161738 3.452338 14 H 2.630843 2.137450 1.083528 2.161364 2.753774 15 H 4.458508 3.462626 2.165150 1.084422 2.137624 16 H 3.948037 2.770763 2.166276 1.086470 2.139152 6 7 8 9 10 6 C 0.000000 7 H 5.368772 0.000000 8 H 4.756067 2.418676 0.000000 9 H 2.072110 3.828692 3.175944 0.000000 10 H 1.075460 6.113109 5.361762 3.043021 0.000000 11 H 1.073511 5.683025 5.412321 2.415202 1.825123 12 H 4.412928 1.825344 3.042702 3.548226 4.967053 13 H 4.377937 4.113774 2.519498 3.897640 4.463894 14 H 3.363325 3.701858 3.073781 3.268748 3.478211 15 H 2.636473 5.408108 3.849299 3.068648 2.454564 16 H 3.253815 4.667194 2.688738 2.495601 3.595349 11 12 13 14 15 11 H 0.000000 12 H 4.779005 0.000000 13 H 5.334727 3.530885 0.000000 14 H 4.188959 2.439155 1.755588 0.000000 15 H 3.705811 4.591528 2.451500 2.486366 0.000000 16 H 4.150936 4.471184 2.486064 3.050220 1.752648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3626485 2.0771605 1.7500853 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 218.7835826728 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) = -231.692182220 A.U. after 10 cycles Convg = 0.2957D-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 1.88D+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= 3.80D-01 9.18D-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 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 2.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 7.73D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308424 -0.000179414 0.000271998 2 6 0.000295134 -0.000235433 -0.000019936 3 6 0.000059946 0.000116135 -0.000068058 4 6 0.000080935 0.000286668 0.000103124 5 6 -0.000259100 0.000624152 -0.000492331 6 6 -0.000465187 -0.000625863 0.000202090 7 1 0.000015294 -0.000053827 -0.000004511 8 1 0.000020670 -0.000018634 -0.000088538 9 1 -0.000151854 -0.000091991 -0.000407848 10 1 0.000106199 0.000084289 0.000406254 11 1 -0.000065926 -0.000067426 -0.000044715 12 1 0.000029429 -0.000019494 0.000108726 13 1 -0.000026524 0.000037171 -0.000019757 14 1 0.000011777 0.000021757 0.000013642 15 1 0.000027012 0.000039247 0.000067480 16 1 0.000013772 0.000082663 -0.000027618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625863 RMS 0.000216421 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 19.75722 # 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 2.188348 0.988141 0.110066 2 6 0 1.634466 -0.173758 0.385966 3 6 0 0.673357 -0.904444 -0.519445 4 6 0 -0.741145 -1.028147 0.111494 5 6 0 -1.363362 0.328982 0.329348 6 6 0 -2.374327 0.805622 -0.366312 7 1 0 2.862466 1.471142 0.791753 8 1 0 1.853528 -0.662007 1.320937 9 1 0 -0.904641 0.935741 1.089220 10 1 0 -2.853380 0.232744 -1.140221 11 1 0 -2.767201 1.789148 -0.190929 12 1 0 1.990259 1.504064 -0.811360 13 1 0 1.053556 -1.903230 -0.716418 14 1 0 0.588992 -0.385862 -1.467062 15 1 0 -1.369776 -1.621946 -0.542870 16 1 0 -0.660234 -1.555038 1.058303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316403 0.000000 3 C 2.504668 1.509106 0.000000 4 C 3.556311 2.539457 1.553770 0.000000 5 C 3.619008 3.040218 2.527847 1.508779 0.000000 6 C 4.591106 4.194702 3.498021 2.501658 1.316503 7 H 1.073510 2.092449 3.486381 4.437929 4.401814 8 H 2.073958 1.077286 2.199678 2.886024 3.509086 9 H 3.244699 2.858779 2.909323 2.199895 1.075168 10 H 5.249082 4.757652 3.757184 2.760104 2.095006 11 H 5.028885 4.853914 4.381872 3.483320 2.091301 12 H 1.074449 2.091713 2.760499 3.837228 3.732131 13 H 3.214166 2.131616 1.086703 2.161518 3.452230 14 H 2.633090 2.138158 1.083523 2.161858 2.747686 15 H 4.460844 3.462002 2.165583 1.084420 2.137037 16 H 3.934633 2.761452 2.165877 1.086558 2.138993 6 7 8 9 10 6 C 0.000000 7 H 5.404446 0.000000 8 H 4.782834 2.418329 0.000000 9 H 2.072555 3.816574 3.195933 0.000000 10 H 1.075461 6.159306 5.386358 3.043385 0.000000 11 H 1.073514 5.723631 5.444726 2.415826 1.825096 12 H 4.442465 1.825322 3.042572 3.509365 5.018490 13 H 4.383017 4.114989 2.516229 3.892894 4.472823 14 H 3.378246 3.703971 3.073800 3.242245 3.512751 15 H 2.633132 5.409278 3.845120 3.069501 2.449038 16 H 3.246592 4.651691 2.680575 2.502932 3.583233 11 12 13 14 15 11 H 0.000000 12 H 4.806207 0.000000 13 H 5.339287 3.534980 0.000000 14 H 4.198001 2.442400 1.755475 0.000000 15 H 3.703002 4.597158 2.445767 2.493753 0.000000 16 H 4.145295 4.458571 2.491576 3.050410 1.752621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4395390 2.0584600 1.7386600 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 218.6524898809 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) = -231.692299268 A.U. after 10 cycles Convg = 0.2206D-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= 3.77D-01 9.32D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 2.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 7.99D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.43 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 0.000301087 -0.000168941 0.000222408 2 6 0.000226152 -0.000174264 0.000000352 3 6 0.000064275 0.000102149 -0.000047782 4 6 0.000067095 0.000245110 0.000059960 5 6 -0.000293945 0.000573972 -0.000471278 6 6 -0.000352340 -0.000585600 0.000231196 7 1 0.000014607 -0.000046327 -0.000001458 8 1 0.000012328 -0.000017021 -0.000053979 9 1 -0.000174340 -0.000117243 -0.000400022 10 1 0.000136579 0.000110559 0.000404387 11 1 -0.000059833 -0.000060415 -0.000035785 12 1 0.000031927 -0.000013994 0.000071873 13 1 -0.000018598 0.000029441 -0.000014023 14 1 0.000012655 0.000016949 0.000009048 15 1 0.000023584 0.000035749 0.000054026 16 1 0.000008767 0.000069879 -0.000028924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585600 RMS 0.000200277 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.04775 # 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 2.199434 0.982201 0.117428 2 6 0 1.641614 -0.179521 0.386127 3 6 0 0.675068 -0.900503 -0.521276 4 6 0 -0.738823 -1.018812 0.112048 5 6 0 -1.363315 0.339168 0.316801 6 6 0 -2.396018 0.794433 -0.361142 7 1 0 2.877211 1.457345 0.800993 8 1 0 1.861225 -0.675335 1.316941 9 1 0 -0.888881 0.964080 1.051974 10 1 0 -2.891305 0.202508 -1.110077 11 1 0 -2.791389 1.778626 -0.195357 12 1 0 2.001369 1.505661 -0.799730 13 1 0 1.049279 -1.900720 -0.722252 14 1 0 0.592449 -0.378280 -1.467050 15 1 0 -1.367875 -1.620232 -0.534905 16 1 0 -0.655926 -1.535683 1.064301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316420 0.000000 3 C 2.505236 1.509108 0.000000 4 C 3.554917 2.538899 1.553764 0.000000 5 C 3.625799 3.050154 2.528668 1.508650 0.000000 6 C 4.624117 4.220126 3.511413 2.501612 1.316567 7 H 1.073501 2.092401 3.486728 4.436406 4.412122 8 H 2.073799 1.077254 2.199253 2.886173 3.525217 9 H 3.226669 2.855623 2.897883 2.199509 1.075213 10 H 5.294366 4.788729 3.779197 2.760143 2.095092 11 H 5.063639 4.880981 4.393208 3.483272 2.091349 12 H 1.074438 2.091774 2.761564 3.835747 3.732082 13 H 3.215456 2.131171 1.086674 2.161279 3.452150 14 H 2.635124 2.138812 1.083527 2.162433 2.742602 15 H 4.463618 3.461353 2.166058 1.084417 2.136509 16 H 3.922931 2.752777 2.165422 1.086652 2.138743 6 7 8 9 10 6 C 0.000000 7 H 5.440308 0.000000 8 H 4.806277 2.418006 0.000000 9 H 2.072954 3.806541 3.212627 0.000000 10 H 1.075448 6.205045 5.408102 3.043708 0.000000 11 H 1.073516 5.764457 5.473188 2.416373 1.825060 12 H 4.476071 1.825308 3.042479 3.475005 5.072749 13 H 4.389114 4.115606 2.513789 3.887342 4.483545 14 H 3.395471 3.705897 3.073864 3.215860 3.549829 15 H 2.630186 5.410809 3.840475 3.070226 2.444186 16 H 3.238711 4.637952 2.672092 2.510625 3.570174 11 12 13 14 15 11 H 0.000000 12 H 4.838419 0.000000 13 H 5.344711 3.537784 0.000000 14 H 4.209490 2.445323 1.755347 0.000000 15 H 3.700529 4.603601 2.440575 2.500841 0.000000 16 H 4.139031 4.448101 2.496547 3.050534 1.752563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5193962 2.0394178 1.7269003 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 218.5148009534 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) = -231.692399565 A.U. after 10 cycles Convg = 0.2202D-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 1.86D+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= 3.73D-01 9.43D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-10 2.48D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 8.23D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.49 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 0.000284375 -0.000157996 0.000176776 2 6 0.000168889 -0.000118915 0.000015207 3 6 0.000062674 0.000091497 -0.000032992 4 6 0.000054057 0.000203300 0.000028561 5 6 -0.000324369 0.000519891 -0.000439394 6 6 -0.000240354 -0.000540743 0.000244415 7 1 0.000013360 -0.000039794 0.000000286 8 1 0.000005620 -0.000014043 -0.000029263 9 1 -0.000192482 -0.000137705 -0.000382882 10 1 0.000162941 0.000132319 0.000392158 11 1 -0.000052904 -0.000053614 -0.000028284 12 1 0.000032828 -0.000010855 0.000045075 13 1 -0.000012467 0.000023498 -0.000009918 14 1 0.000012416 0.000012945 0.000006645 15 1 0.000020618 0.000032032 0.000043109 16 1 0.000004799 0.000058184 -0.000029498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540743 RMS 0.000184768 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 20.33829 # 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 2.211737 0.975848 0.124068 2 6 0 1.647860 -0.184273 0.387090 3 6 0 0.677081 -0.896448 -0.522760 4 6 0 -0.736725 -1.009678 0.111626 5 6 0 -1.363747 0.348864 0.303752 6 6 0 -2.417737 0.783277 -0.354937 7 1 0 2.892339 1.443779 0.809787 8 1 0 1.865399 -0.685804 1.315305 9 1 0 -0.874257 0.991212 1.013661 10 1 0 -2.928658 0.173053 -1.078210 11 1 0 -2.815801 1.767856 -0.198127 12 1 0 2.016361 1.504974 -0.790413 13 1 0 1.045933 -1.898011 -0.726810 14 1 0 0.597030 -0.371169 -1.467072 15 1 0 -1.365673 -1.618316 -0.528634 16 1 0 -0.652598 -1.517017 1.068996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316441 0.000000 3 C 2.505803 1.509117 0.000000 4 C 3.554700 2.538389 1.553742 0.000000 5 C 3.634485 3.059568 2.529606 1.508545 0.000000 6 C 4.658171 4.244507 3.525271 2.501634 1.316617 7 H 1.073494 2.092356 3.487078 4.435874 4.423706 8 H 2.073664 1.077237 2.198853 2.885270 3.538525 9 H 3.211693 2.852268 2.886261 2.199123 1.075258 10 H 5.339814 4.818642 3.801804 2.760278 2.095156 11 H 5.099728 4.906889 4.405011 3.483274 2.091383 12 H 1.074440 2.091856 2.762632 3.836226 3.736164 13 H 3.215923 2.130725 1.086654 2.161013 3.452110 14 H 2.636941 2.139413 1.083536 2.163073 2.738415 15 H 4.466942 3.460695 2.166557 1.084412 2.136041 16 H 3.913014 2.744688 2.164911 1.086751 2.138420 6 7 8 9 10 6 C 0.000000 7 H 5.476290 0.000000 8 H 4.826299 2.417701 0.000000 9 H 2.073313 3.799162 3.226312 0.000000 10 H 1.075425 6.250063 5.426743 3.043990 0.000000 11 H 1.073518 5.805496 5.497686 2.416857 1.825015 12 H 4.513503 1.825300 3.042424 3.445912 5.129333 13 H 4.395976 4.115569 2.512211 3.881234 4.495571 14 H 3.414441 3.707636 3.073984 3.189797 3.588575 15 H 2.627672 5.412806 3.835299 3.070798 2.440074 16 H 3.230271 4.626022 2.663061 2.518612 3.556301 11 12 13 14 15 11 H 0.000000 12 H 4.875418 0.000000 13 H 5.350801 3.539221 0.000000 14 H 4.222921 2.447913 1.755207 0.000000 15 H 3.698415 4.611033 2.435846 2.507638 0.000000 16 H 4.132243 4.439952 2.501016 3.050603 1.752472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6019650 2.0200901 1.7149035 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 218.3708768617 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) = -231.692483670 A.U. after 10 cycles Convg = 0.2437D-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 1.90D+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= 3.69D-01 9.51D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-03 1.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 2.77D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-12 1.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 8.45D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.55 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 0.000255684 -0.000146941 0.000135028 2 6 0.000123499 -0.000068434 0.000024582 3 6 0.000056675 0.000081703 -0.000022128 4 6 0.000041915 0.000161808 0.000007257 5 6 -0.000347666 0.000462886 -0.000397330 6 6 -0.000130981 -0.000490638 0.000243130 7 1 0.000011343 -0.000033812 0.000000798 8 1 0.000000332 -0.000008865 -0.000014484 9 1 -0.000205398 -0.000153048 -0.000357621 10 1 0.000184355 0.000149263 0.000370708 11 1 -0.000045102 -0.000046953 -0.000022052 12 1 0.000032131 -0.000010861 0.000028409 13 1 -0.000007828 0.000018773 -0.000006972 14 1 0.000011350 0.000009503 0.000005729 15 1 0.000018009 0.000028271 0.000034263 16 1 0.000001682 0.000047345 -0.000029316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490638 RMS 0.000169292 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 20.62883 # 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 2.225269 0.969083 0.129967 2 6 0 1.653208 -0.187994 0.388820 3 6 0 0.679309 -0.892189 -0.523930 4 6 0 -0.734869 -1.000803 0.110318 5 6 0 -1.364745 0.357988 0.290375 6 6 0 -2.439312 0.772177 -0.347853 7 1 0 2.907941 1.430375 0.818112 8 1 0 1.866135 -0.693455 1.315971 9 1 0 -0.861093 1.016966 0.974746 10 1 0 -2.965002 0.144488 -1.045080 11 1 0 -2.840310 1.756857 -0.199377 12 1 0 2.035168 1.502065 -0.783401 13 1 0 1.043465 -1.894983 -0.730305 14 1 0 0.602503 -0.364317 -1.467082 15 1 0 -1.363198 -1.616287 -0.523970 16 1 0 -0.650175 -1.499149 1.072463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316468 0.000000 3 C 2.506373 1.509132 0.000000 4 C 3.555736 2.537939 1.553695 0.000000 5 C 3.645184 3.068521 2.530650 1.508468 0.000000 6 C 4.693122 4.267708 3.539338 2.501700 1.316655 7 H 1.073487 2.092311 3.487431 4.436402 4.436706 8 H 2.073552 1.077236 2.198473 2.883277 3.549079 9 H 3.200247 2.849026 2.874672 2.198763 1.075305 10 H 5.385129 4.847110 3.824566 2.760458 2.095196 11 H 5.137037 4.931544 4.417069 3.483315 2.091407 12 H 1.074452 2.091959 2.763716 3.838774 3.744504 13 H 3.215525 2.130267 1.086645 2.160712 3.452121 14 H 2.638539 2.139963 1.083552 2.163763 2.735040 15 H 4.470891 3.460045 2.167061 1.084407 2.135632 16 H 3.904952 2.737164 2.164347 1.086851 2.138044 6 7 8 9 10 6 C 0.000000 7 H 5.512332 0.000000 8 H 4.842856 2.417411 0.000000 9 H 2.073636 3.794873 3.237243 0.000000 10 H 1.075392 6.294160 5.442113 3.044232 0.000000 11 H 1.073518 5.846731 5.518236 2.417293 1.824965 12 H 4.554493 1.825299 3.042407 3.422679 5.187792 13 H 4.403379 4.114835 2.511513 3.874788 4.508474 14 H 3.434665 3.709188 3.074163 3.164266 3.628231 15 H 2.625604 5.415345 3.829568 3.071202 2.436732 16 H 3.221371 4.615950 2.653348 2.526830 3.541745 11 12 13 14 15 11 H 0.000000 12 H 4.916938 0.000000 13 H 5.357381 3.539241 0.000000 14 H 4.237855 2.450169 1.755057 0.000000 15 H 3.696664 4.619557 2.431517 2.514134 0.000000 16 H 4.125027 4.434251 2.505009 3.050628 1.752347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6870164 2.0005314 1.7027570 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 218.2210722438 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) = -231.692551767 A.U. after 10 cycles Convg = 0.2713D-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 1.94D+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= 3.64D-01 9.53D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-03 1.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-10 2.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-15 8.63D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.60 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 0.000213139 -0.000135881 0.000097278 2 6 0.000089787 -0.000022236 0.000028461 3 6 0.000047518 0.000070815 -0.000014179 4 6 0.000030824 0.000121017 -0.000005320 5 6 -0.000361869 0.000404203 -0.000346121 6 6 -0.000025345 -0.000435183 0.000228961 7 1 0.000008478 -0.000028043 0.000000309 8 1 -0.000003528 -0.000001217 -0.000009029 9 1 -0.000212689 -0.000163277 -0.000325852 10 1 0.000200322 0.000161352 0.000341617 11 1 -0.000036458 -0.000040311 -0.000016965 12 1 0.000029655 -0.000014162 0.000021210 13 1 -0.000004418 0.000014798 -0.000004846 14 1 0.000009656 0.000006402 0.000005725 15 1 0.000015630 0.000024543 0.000027099 16 1 -0.000000703 0.000037180 -0.000028347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435183 RMS 0.000153654 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 20.91937 # 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 2.240034 0.961902 0.135108 2 6 0 1.657659 -0.190654 0.391276 3 6 0 0.681678 -0.887647 -0.524807 4 6 0 -0.733277 -0.992241 0.108199 5 6 0 -1.366376 0.366467 0.276846 6 6 0 -2.460597 0.761155 -0.340045 7 1 0 2.924093 1.417074 0.825936 8 1 0 1.863516 -0.698285 1.318854 9 1 0 -0.849647 1.041192 0.935722 10 1 0 -2.999979 0.116913 -1.011165 11 1 0 -2.864803 1.745648 -0.199227 12 1 0 2.057714 1.496952 -0.778662 13 1 0 1.041834 -1.891533 -0.732900 14 1 0 0.608667 -0.357557 -1.467039 15 1 0 -1.360473 -1.614199 -0.520863 16 1 0 -0.648606 -1.482210 1.074751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316498 0.000000 3 C 2.506949 1.509155 0.000000 4 C 3.558087 2.537568 1.553620 0.000000 5 C 3.657981 3.077055 2.531792 1.508424 0.000000 6 C 4.728848 4.289616 3.553390 2.501791 1.316683 7 H 1.073481 2.092265 3.487789 4.438052 4.451225 8 H 2.073461 1.077250 2.198109 2.880179 3.556919 9 H 3.192710 2.846129 2.863306 2.198451 1.075352 10 H 5.430072 4.873914 3.847114 2.760641 2.095211 11 H 5.175462 4.954859 4.429196 3.483382 2.091428 12 H 1.074474 2.092083 2.764820 3.843467 3.757191 13 H 3.214220 2.129789 1.086647 2.160368 3.452191 14 H 2.639925 2.140462 1.083571 2.164489 2.732423 15 H 4.475516 3.459422 2.167550 1.084401 2.135278 16 H 3.898828 2.730223 2.163735 1.086951 2.137628 6 7 8 9 10 6 C 0.000000 7 H 5.548390 0.000000 8 H 4.855910 2.417134 0.000000 9 H 2.073925 3.794003 3.245585 0.000000 10 H 1.075352 6.337191 5.454092 3.044436 0.000000 11 H 1.073516 5.888144 5.534833 2.417690 1.824909 12 H 4.598795 1.825302 3.042425 3.405815 5.247744 13 H 4.411135 4.113362 2.511712 3.868187 4.521895 14 H 3.455722 3.710558 3.074401 3.139496 3.668142 15 H 2.623981 5.418486 3.823292 3.071430 2.434158 16 H 3.212110 4.607813 2.642893 2.535213 3.526641 11 12 13 14 15 11 H 0.000000 12 H 4.962738 0.000000 13 H 5.364299 3.537787 0.000000 14 H 4.253917 2.452102 1.754901 0.000000 15 H 3.695271 4.629225 2.427541 2.520300 0.000000 16 H 4.117477 4.431108 2.508532 3.050619 1.752187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7743659 1.9807872 1.6905351 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 218.0656939037 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) = -231.692603738 A.U. after 10 cycles Convg = 0.2956D-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 1.97D+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= 3.60D-01 9.44D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 8.15D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 2.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-15 8.78D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 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 0.000155316 -0.000124821 0.000063773 2 6 0.000067616 0.000020001 0.000026803 3 6 0.000036126 0.000057367 -0.000008549 4 6 0.000021001 0.000081287 -0.000010249 5 6 -0.000365418 0.000344988 -0.000287133 6 6 0.000075571 -0.000374463 0.000203560 7 1 0.000004746 -0.000022252 -0.000000908 8 1 -0.000005787 0.000008838 -0.000012117 9 1 -0.000214029 -0.000168334 -0.000288999 10 1 0.000210404 0.000168475 0.000306319 11 1 -0.000027016 -0.000033550 -0.000012915 12 1 0.000025090 -0.000020612 0.000022689 13 1 -0.000002041 0.000011208 -0.000003304 14 1 0.000007464 0.000003455 0.000006223 15 1 0.000013359 0.000020847 0.000021316 16 1 -0.000002402 0.000027567 -0.000026508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374463 RMS 0.000138063 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 21.20991 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.256067 0.954279 0.139462 2 6 0 1.661203 -0.192190 0.394426 3 6 0 0.684120 -0.882745 -0.525403 4 6 0 -0.731973 -0.984053 0.105324 5 6 0 -1.368707 0.374218 0.263369 6 6 0 -2.481464 0.750239 -0.331676 7 1 0 2.940893 1.403819 0.833203 8 1 0 1.857562 -0.700195 1.323889 9 1 0 -0.840155 1.063720 0.897165 10 1 0 -3.033266 0.090448 -0.977021 11 1 0 -2.889177 1.734246 -0.197768 12 1 0 2.084005 1.489573 -0.776189 13 1 0 1.041018 -1.887557 -0.734712 14 1 0 0.615348 -0.350740 -1.466901 15 1 0 -1.357515 -1.612080 -0.519328 16 1 0 -0.647872 -1.466380 1.075871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316533 0.000000 3 C 2.507532 1.509186 0.000000 4 C 3.561836 2.537305 1.553512 0.000000 5 C 3.672984 3.085183 2.533025 1.508413 0.000000 6 C 4.765270 4.310115 3.567224 2.501891 1.316699 7 H 1.073475 2.092217 3.488152 4.440910 4.467375 8 H 2.073393 1.077278 2.197765 2.875964 3.562005 9 H 3.189464 2.843739 2.852340 2.198202 1.075397 10 H 5.474466 4.898857 3.869112 2.760792 2.095197 11 H 5.214940 4.976727 4.441220 3.483467 2.091447 12 H 1.074505 2.092230 2.765947 3.850405 3.774377 13 H 3.211940 2.129285 1.086662 2.159971 3.452328 14 H 2.641105 2.140909 1.083595 2.165237 2.730545 15 H 4.480867 3.458857 2.168004 1.084394 2.134975 16 H 3.894780 2.723923 2.163079 1.087048 2.137186 6 7 8 9 10 6 C 0.000000 7 H 5.584448 0.000000 8 H 4.865367 2.416869 0.000000 9 H 2.074178 3.796852 3.251333 0.000000 10 H 1.075305 6.379061 5.462555 3.044597 0.000000 11 H 1.073513 5.929738 5.547385 2.418052 1.824847 12 H 4.646258 1.825308 3.042480 3.395906 5.308894 13 H 4.419082 4.111087 2.512850 3.861590 4.535527 14 H 3.477231 3.711753 3.074691 3.115766 3.707697 15 H 2.622790 5.422295 3.816504 3.071485 2.432330 16 H 3.202600 4.601756 2.631682 2.543682 3.511151 11 12 13 14 15 11 H 0.000000 12 H 5.012681 0.000000 13 H 5.371424 3.534763 0.000000 14 H 4.270780 2.453729 1.754737 0.000000 15 H 3.694223 4.640074 2.423889 2.526077 0.000000 16 H 4.109697 4.430681 2.511563 3.050585 1.751993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8638953 1.9608820 1.6782971 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 217.9049059625 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) = -231.692639254 A.U. after 10 cycles Convg = 0.3195D-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= 1.63D+01 2.00D+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= 3.70D-01 9.21D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-05 7.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-10 2.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-15 8.88D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.71 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 0.000080548 -0.000114088 0.000034943 2 6 0.000057507 0.000058606 0.000019550 3 6 0.000023223 0.000040147 -0.000004988 4 6 0.000012705 0.000043110 -0.000008347 5 6 -0.000356356 0.000285982 -0.000222050 6 6 0.000170162 -0.000308232 0.000168538 7 1 0.000000145 -0.000016273 -0.000002578 8 1 -0.000006147 0.000021289 -0.000023416 9 1 -0.000208581 -0.000167562 -0.000247803 10 1 0.000213579 0.000169904 0.000265531 11 1 -0.000016802 -0.000026507 -0.000009773 12 1 0.000018024 -0.000030181 0.000032562 13 1 -0.000000575 0.000007725 -0.000002195 14 1 0.000004883 0.000000503 0.000006948 15 1 0.000011095 0.000017114 0.000016714 16 1 -0.000003410 0.000018463 -0.000023633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356356 RMS 0.000123066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 21.50041 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000929 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 -0.00111 0.29073 3 -0.00423 0.58136 4 -0.00885 0.87199 5 -0.01441 1.16261 6 -0.02044 1.45323 7 -0.02658 1.74385 8 -0.03257 2.03447 9 -0.03821 2.32508 10 -0.04335 2.61565 11 -0.04790 2.90614 12 -0.05183 3.19649 13 -0.05520 3.48677 14 -0.05809 3.77712 15 -0.06060 4.06760 16 -0.06280 4.35819 17 -0.06473 4.64884 18 -0.06643 4.93952 19 -0.06792 5.23021 20 -0.06924 5.52091 21 -0.07039 5.81159 22 -0.07141 6.10226 23 -0.07231 6.39291 24 -0.07312 6.68356 25 -0.07385 6.97420 26 -0.07451 7.26484 27 -0.07511 7.55551 28 -0.07567 7.84619 29 -0.07619 8.13689 30 -0.07667 8.42759 31 -0.07712 8.71830 32 -0.07753 9.00901 33 -0.07791 9.29972 34 -0.07826 9.59042 35 -0.07857 9.88112 36 -0.07885 10.17182 37 -0.07910 10.46252 38 -0.07933 10.75321 39 -0.07953 11.04387 40 -0.07970 11.33439 41 -0.07985 11.62442 42 -0.07999 11.91327 43 -0.08015 12.20193 44 -0.08034 12.49172 45 -0.08058 12.78212 46 -0.08087 13.07271 47 -0.08122 13.36336 48 -0.08162 13.65404 49 -0.08205 13.94473 50 -0.08252 14.23542 51 -0.08301 14.52611 52 -0.08352 14.81680 53 -0.08404 15.10749 54 -0.08456 15.39818 55 -0.08507 15.68887 56 -0.08556 15.97955 57 -0.08604 16.27022 58 -0.08648 16.56089 59 -0.08690 16.85155 60 -0.08729 17.14219 61 -0.08764 17.43282 62 -0.08795 17.72343 63 -0.08824 18.01401 64 -0.08849 18.30458 65 -0.08872 18.59512 66 -0.08892 18.88565 67 -0.08909 19.17617 68 -0.08925 19.46669 69 -0.08938 19.75722 70 -0.08950 20.04775 71 -0.08960 20.33829 72 -0.08968 20.62883 73 -0.08975 20.91937 74 -0.08980 21.20991 75 -0.08984 21.50041 -------------------------------------------------------------------------- Total number of points: 74 Total number of gradient calculations: 75 Total number of Hessian calculations: 75 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.256067 0.954279 0.139462 2 6 0 1.661203 -0.192190 0.394426 3 6 0 0.684120 -0.882745 -0.525403 4 6 0 -0.731973 -0.984053 0.105324 5 6 0 -1.368707 0.374218 0.263369 6 6 0 -2.481464 0.750239 -0.331676 7 1 0 2.940893 1.403819 0.833203 8 1 0 1.857562 -0.700195 1.323889 9 1 0 -0.840155 1.063720 0.897165 10 1 0 -3.033266 0.090448 -0.977021 11 1 0 -2.889177 1.734246 -0.197768 12 1 0 2.084005 1.489573 -0.776189 13 1 0 1.041018 -1.887557 -0.734712 14 1 0 0.615348 -0.350740 -1.466901 15 1 0 -1.357515 -1.612080 -0.519328 16 1 0 -0.647872 -1.466380 1.075871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316533 0.000000 3 C 2.507532 1.509186 0.000000 4 C 3.561836 2.537305 1.553512 0.000000 5 C 3.672984 3.085183 2.533025 1.508413 0.000000 6 C 4.765270 4.310115 3.567224 2.501891 1.316699 7 H 1.073475 2.092217 3.488152 4.440910 4.467375 8 H 2.073393 1.077278 2.197765 2.875964 3.562005 9 H 3.189464 2.843739 2.852340 2.198202 1.075397 10 H 5.474466 4.898857 3.869112 2.760792 2.095197 11 H 5.214940 4.976727 4.441220 3.483467 2.091447 12 H 1.074505 2.092230 2.765947 3.850405 3.774377 13 H 3.211940 2.129285 1.086662 2.159971 3.452328 14 H 2.641105 2.140909 1.083595 2.165237 2.730545 15 H 4.480867 3.458857 2.168004 1.084394 2.134975 16 H 3.894780 2.723923 2.163079 1.087048 2.137186 6 7 8 9 10 6 C 0.000000 7 H 5.584448 0.000000 8 H 4.865367 2.416869 0.000000 9 H 2.074178 3.796852 3.251333 0.000000 10 H 1.075305 6.379061 5.462555 3.044597 0.000000 11 H 1.073513 5.929738 5.547385 2.418052 1.824847 12 H 4.646258 1.825308 3.042480 3.395906 5.308894 13 H 4.419082 4.111087 2.512850 3.861590 4.535527 14 H 3.477231 3.711753 3.074691 3.115766 3.707697 15 H 2.622790 5.422295 3.816504 3.071485 2.432330 16 H 3.202600 4.601756 2.631682 2.543682 3.511151 11 12 13 14 15 11 H 0.000000 12 H 5.012681 0.000000 13 H 5.371424 3.534763 0.000000 14 H 4.270780 2.453729 1.754737 0.000000 15 H 3.694223 4.640074 2.423889 2.526077 0.000000 16 H 4.109697 4.430681 2.511563 3.050585 1.751993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8638953 1.9608820 1.6782971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17332 -11.16850 -11.16828 -11.16784 -11.15860 Alpha occ. eigenvalues -- -11.15425 -1.09975 -1.04965 -0.97679 -0.86563 Alpha occ. eigenvalues -- -0.76638 -0.74716 -0.65324 -0.63732 -0.60003 Alpha occ. eigenvalues -- -0.59670 -0.54851 -0.52219 -0.50768 -0.47382 Alpha occ. eigenvalues -- -0.46455 -0.36966 -0.35241 Alpha virt. eigenvalues -- 0.18460 0.19582 0.29150 0.30101 0.30578 Alpha virt. eigenvalues -- 0.30998 0.33338 0.35969 0.36359 0.37477 Alpha virt. eigenvalues -- 0.38103 0.38894 0.43601 0.50460 0.52536 Alpha virt. eigenvalues -- 0.59878 0.60602 0.86567 0.87496 0.94243 Alpha virt. eigenvalues -- 0.94890 0.96921 1.01322 1.02841 1.04101 Alpha virt. eigenvalues -- 1.08925 1.10190 1.11533 1.11953 1.14122 Alpha virt. eigenvalues -- 1.17302 1.19461 1.29484 1.31543 1.34779 Alpha virt. eigenvalues -- 1.34914 1.38383 1.39959 1.40390 1.43564 Alpha virt. eigenvalues -- 1.44707 1.53381 1.59775 1.63956 1.65694 Alpha virt. eigenvalues -- 1.74080 1.76971 2.00920 2.08627 2.33260 Alpha virt. eigenvalues -- 2.48524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195570 0.541831 -0.079218 0.000527 0.000165 0.000059 2 C 0.541831 5.289479 0.270438 -0.091391 -0.000539 0.000192 3 C -0.079218 0.270438 5.455624 0.248767 -0.091457 0.000453 4 C 0.000527 -0.091391 0.248767 5.462533 0.266312 -0.080651 5 C 0.000165 -0.000539 -0.091457 0.266312 5.290636 0.544075 6 C 0.000059 0.000192 0.000453 -0.080651 0.544075 5.196231 7 H 0.395955 -0.051576 0.002582 -0.000072 0.000004 0.000000 8 H -0.041077 0.397824 -0.040516 0.000104 0.000152 0.000001 9 H 0.001617 0.004145 -0.001498 -0.039417 0.395211 -0.039101 10 H 0.000000 -0.000001 0.000017 -0.001855 -0.054713 0.399698 11 H 0.000001 0.000001 -0.000070 0.002665 -0.051718 0.396730 12 H 0.399414 -0.054330 -0.001808 0.000001 0.000082 0.000006 13 H 0.001149 -0.048478 0.386657 -0.044788 0.004117 -0.000026 14 H 0.001811 -0.048898 0.388797 -0.041601 -0.000302 0.000985 15 H -0.000048 0.003542 -0.037661 0.393817 -0.050420 0.001898 16 H 0.000178 -0.001347 -0.048476 0.383914 -0.048028 0.000887 7 8 9 10 11 12 1 C 0.395955 -0.041077 0.001617 0.000000 0.000001 0.399414 2 C -0.051576 0.397824 0.004145 -0.000001 0.000001 -0.054330 3 C 0.002582 -0.040516 -0.001498 0.000017 -0.000070 -0.001808 4 C -0.000072 0.000104 -0.039417 -0.001855 0.002665 0.000001 5 C 0.000004 0.000152 0.395211 -0.054713 -0.051718 0.000082 6 C 0.000000 0.000001 -0.039101 0.399698 0.396730 0.000006 7 H 0.466559 -0.002090 0.000035 0.000000 0.000000 -0.021376 8 H -0.002090 0.460466 0.000071 0.000000 0.000000 0.002296 9 H 0.000035 0.000071 0.442085 0.002186 -0.001945 0.000043 10 H 0.000000 0.000000 0.002186 0.472673 -0.021984 0.000000 11 H 0.000000 0.000000 -0.001945 -0.021984 0.467859 0.000000 12 H -0.021376 0.002296 0.000043 0.000000 0.000000 0.464739 13 H -0.000062 -0.000720 0.000014 -0.000002 0.000001 0.000054 14 H 0.000055 0.002209 0.000309 0.000054 -0.000012 0.002252 15 H 0.000001 -0.000038 0.002171 0.002387 0.000057 0.000000 16 H 0.000001 0.001885 -0.000188 0.000075 -0.000065 0.000006 13 14 15 16 1 C 0.001149 0.001811 -0.000048 0.000178 2 C -0.048478 -0.048898 0.003542 -0.001347 3 C 0.386657 0.388797 -0.037661 -0.048476 4 C -0.044788 -0.041601 0.393817 0.383914 5 C 0.004117 -0.000302 -0.050420 -0.048028 6 C -0.000026 0.000985 0.001898 0.000887 7 H -0.000062 0.000055 0.000001 0.000001 8 H -0.000720 0.002209 -0.000038 0.001885 9 H 0.000014 0.000309 0.002171 -0.000188 10 H -0.000002 0.000054 0.002387 0.000075 11 H 0.000001 -0.000012 0.000057 -0.000065 12 H 0.000054 0.002252 0.000000 0.000006 13 H 0.504287 -0.021916 -0.002119 -0.000503 14 H -0.021916 0.489605 -0.000819 0.003157 15 H -0.002119 -0.000819 0.491807 -0.023271 16 H -0.000503 0.003157 -0.023271 0.514040 Mulliken atomic charges: 1 1 C -0.417932 2 C -0.210892 3 C -0.452633 4 C -0.458864 5 C -0.203577 6 C -0.421435 7 H 0.209984 8 H 0.219434 9 H 0.234263 10 H 0.201465 11 H 0.208481 12 H 0.208621 13 H 0.222337 14 H 0.224312 15 H 0.218700 16 H 0.217736 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000674 2 C 0.008542 3 C -0.005984 4 C -0.022428 5 C 0.030685 6 C -0.011489 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.136139 2 C 0.019211 3 C 0.085551 4 C 0.099118 5 C 0.001380 6 C -0.130473 7 H 0.033855 8 H 0.013626 9 H 0.030615 10 H 0.032018 11 H 0.030643 12 H 0.039290 13 H -0.042612 14 H -0.016663 15 H -0.034352 16 H -0.025067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062994 2 C 0.032837 3 C 0.026275 4 C 0.039699 5 C 0.031995 6 C -0.067812 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.9630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1487 Y= -0.2994 Z= 0.0351 Tot= 0.3361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4974 YY= -37.4310 ZZ= -38.7802 XY= 0.6180 XZ= 2.1716 YZ= 0.0576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5946 YY= 1.4718 ZZ= 0.1227 XY= 0.6180 XZ= 2.1716 YZ= 0.0576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3989 YYY= 0.8031 ZZZ= 1.2909 XYY= 0.3088 XXY= 5.4745 XXZ= -1.3934 XZZ= 3.0712 YZZ= -0.9978 YYZ= 0.4303 XYZ= -1.6401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.8850 YYYY= -215.4671 ZZZZ= -96.7606 XXXY= 11.7321 XXXZ= 4.6988 YYYX= 1.3876 YYYZ= -4.4872 ZZZX= -22.9581 ZZZY= -7.6499 XXYY= -146.6943 XXZZ= -138.4784 YYZZ= -51.6345 XXYZ= 0.7369 YYXZ= -8.7445 ZZXY= 4.9648 N-N= 2.179049059625D+02 E-N=-9.740293379046D+02 KE= 2.312788208246D+02 Exact polarizability: 66.057 3.860 59.970 11.968 -2.192 44.117 Approx polarizability: 49.280 3.334 52.096 10.215 -3.091 40.367 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080548 -0.000114088 0.000034943 2 6 0.000057507 0.000058606 0.000019550 3 6 0.000023223 0.000040147 -0.000004988 4 6 0.000012705 0.000043110 -0.000008347 5 6 -0.000356356 0.000285982 -0.000222050 6 6 0.000170162 -0.000308232 0.000168538 7 1 0.000000145 -0.000016273 -0.000002578 8 1 -0.000006147 0.000021289 -0.000023416 9 1 -0.000208581 -0.000167562 -0.000247803 10 1 0.000213579 0.000169904 0.000265531 11 1 -0.000016802 -0.000026507 -0.000009773 12 1 0.000018024 -0.000030181 0.000032562 13 1 -0.000000575 0.000007725 -0.000002195 14 1 0.000004883 0.000000503 0.000006948 15 1 0.000011095 0.000017114 0.000016714 16 1 -0.000003410 0.000018463 -0.000023633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356356 RMS 0.000123066 This type of calculation cannot be archived. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:10:45 2012.