Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %rwf=Guessed TS chair.rwf %nosave %chk=H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2,71=2,116=-2,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.26386 1.8154 0. C 0.26532 1.41494 0. H -1.32452 0.81108 1.2785 H 0.18738 1.30182 2.12617 H 0.18738 1.30182 -2.12617 H -1.32452 0.81108 -1.2785 C -0.26532 0.97518 -1.20588 C -0.26532 0.97518 1.20588 H -1.26386 -1.8154 0. C -0.26532 -1.41494 0. H 1.32452 -0.81108 -1.2785 H -0.18738 -1.30182 -2.12617 H -0.18738 -1.30182 2.12617 H 1.32452 -0.81108 1.2785 C 0.26532 -0.97518 1.20588 C 0.26532 -0.97518 -1.20588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263858 1.815403 0.000000 2 6 0 0.265320 1.414938 0.000000 3 1 0 -1.324519 0.811084 1.278500 4 1 0 0.187383 1.301817 2.126168 5 1 0 0.187383 1.301817 -2.126168 6 1 0 -1.324519 0.811084 -1.278500 7 6 0 -0.265320 0.975185 -1.205882 8 6 0 -0.265320 0.975185 1.205882 9 1 0 -1.263858 -1.815403 0.000000 10 6 0 -0.265320 -1.414938 0.000000 11 1 0 1.324519 -0.811084 -1.278500 12 1 0 -0.187383 -1.301817 -2.126168 13 1 0 -0.187383 -1.301817 2.126168 14 1 0 1.324519 -0.811084 1.278500 15 6 0 0.265320 -0.975185 1.205882 16 6 0 0.265320 -0.975185 -1.205882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075849 0.000000 3 H 3.056618 2.127625 0.000000 4 H 2.437860 2.130602 1.801446 0.000000 5 H 2.437860 2.130602 3.757450 4.252337 0.000000 6 H 3.056618 2.127625 2.557000 3.757450 1.801446 7 C 2.120968 1.388925 2.705732 3.378489 1.076362 8 C 2.120968 1.388925 1.074293 1.076362 3.378489 9 H 4.424038 3.574002 2.921760 4.042741 4.042741 10 C 3.574002 2.879198 2.776984 3.479409 3.479409 11 H 2.921760 2.776984 4.023317 4.165237 2.544793 12 H 4.042741 3.479409 4.165237 5.000172 2.630467 13 H 4.042741 3.479409 2.544793 2.630467 5.000172 14 H 2.921760 2.776984 3.106257 2.544793 4.165237 15 C 3.199783 2.677095 2.392408 2.457180 4.036505 16 C 3.199783 2.677095 3.448260 4.036505 2.457180 6 7 8 9 10 6 H 0.000000 7 C 1.074293 0.000000 8 C 2.705732 2.411764 0.000000 9 H 2.921760 3.199783 3.199783 0.000000 10 C 2.776984 2.677095 2.677095 1.075849 0.000000 11 H 3.106257 2.392408 3.448260 3.056618 2.127625 12 H 2.544793 2.457180 4.036505 2.437860 2.130602 13 H 4.165237 4.036505 2.457180 2.437860 2.130602 14 H 4.023317 3.448260 2.392408 3.056618 2.127625 15 C 3.448260 3.146764 2.021266 2.120968 1.388925 16 C 2.392408 2.021266 3.146764 2.120968 1.388925 11 12 13 14 15 11 H 0.000000 12 H 1.801446 0.000000 13 H 3.757450 4.252337 0.000000 14 H 2.557000 3.757450 1.801446 0.000000 15 C 2.705732 3.378489 1.076362 1.074293 0.000000 16 C 1.074293 1.076362 3.378489 2.705732 2.411764 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Rotational constants (GHZ): 4.5915866 4.0325358 2.4714826 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7581868712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320965 A.U. after 1 cycles NFock= 1 Conv=0.29D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-02 1.27D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-12 4.54D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10059 -1.03238 -0.95514 -0.87200 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65467 -0.63079 -0.60687 Alpha occ. eigenvalues -- -0.57244 -0.52872 -0.50793 -0.50750 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33682 -0.28129 Alpha virt. eigenvalues -- 0.14440 0.20649 0.27992 0.28786 0.30960 Alpha virt. eigenvalues -- 0.32790 0.33097 0.34102 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38449 0.38817 0.41872 0.53056 0.53988 Alpha virt. eigenvalues -- 0.57340 0.57381 0.88012 0.88847 0.89362 Alpha virt. eigenvalues -- 0.93587 0.97933 0.98268 1.06954 1.07141 Alpha virt. eigenvalues -- 1.07516 1.09160 1.12135 1.14671 1.20031 Alpha virt. eigenvalues -- 1.26117 1.28983 1.29564 1.31539 1.33167 Alpha virt. eigenvalues -- 1.34275 1.38367 1.40631 1.41960 1.43358 Alpha virt. eigenvalues -- 1.45994 1.48848 1.61239 1.62792 1.67649 Alpha virt. eigenvalues -- 1.77699 1.95793 2.00045 2.28252 2.30765 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468577 0.407709 0.002271 -0.002379 -0.002379 0.002271 2 C 0.407709 5.303455 -0.049692 -0.044452 -0.044452 -0.049692 3 H 0.002271 -0.049692 0.474336 -0.024110 -0.000041 0.001850 4 H -0.002379 -0.044452 -0.024110 0.471893 -0.000062 -0.000041 5 H -0.002379 -0.044452 -0.000041 -0.000062 0.471893 -0.024110 6 H 0.002271 -0.049692 0.001850 -0.000041 -0.024110 0.474336 7 C -0.042354 0.438515 0.000561 0.003385 0.387630 0.397096 8 C -0.042354 0.438515 0.397096 0.387630 0.003385 0.000561 9 H 0.000004 0.000010 0.000397 -0.000016 -0.000016 0.000397 10 C 0.000010 -0.052587 -0.006377 0.001082 0.001082 -0.006377 11 H 0.000397 -0.006377 -0.000005 -0.000011 -0.000565 0.000959 12 H -0.000016 0.001082 -0.000011 0.000000 -0.000290 -0.000565 13 H -0.000016 0.001082 -0.000565 -0.000290 0.000000 -0.000011 14 H 0.000397 -0.006377 0.000959 -0.000565 -0.000011 -0.000005 15 C 0.000217 -0.055722 -0.020967 -0.010562 0.000187 0.000461 16 C 0.000217 -0.055722 0.000461 0.000187 -0.010562 -0.020967 7 8 9 10 11 12 1 H -0.042354 -0.042354 0.000004 0.000010 0.000397 -0.000016 2 C 0.438515 0.438515 0.000010 -0.052587 -0.006377 0.001082 3 H 0.000561 0.397096 0.000397 -0.006377 -0.000005 -0.000011 4 H 0.003385 0.387630 -0.000016 0.001082 -0.000011 0.000000 5 H 0.387630 0.003385 -0.000016 0.001082 -0.000565 -0.000290 6 H 0.397096 0.000561 0.000397 -0.006377 0.000959 -0.000565 7 C 5.372915 -0.112970 0.000217 -0.055722 -0.020967 -0.010562 8 C -0.112970 5.372915 0.000217 -0.055722 0.000461 0.000187 9 H 0.000217 0.000217 0.468577 0.407709 0.002271 -0.002379 10 C -0.055722 -0.055722 0.407709 5.303455 -0.049692 -0.044452 11 H -0.020967 0.000461 0.002271 -0.049692 0.474336 -0.024110 12 H -0.010562 0.000187 -0.002379 -0.044452 -0.024110 0.471893 13 H 0.000187 -0.010562 -0.002379 -0.044452 -0.000041 -0.000062 14 H 0.000461 -0.020967 0.002271 -0.049692 0.001850 -0.000041 15 C -0.018508 0.093327 -0.042354 0.438515 0.000561 0.003385 16 C 0.093327 -0.018508 -0.042354 0.438515 0.397096 0.387630 13 14 15 16 1 H -0.000016 0.000397 0.000217 0.000217 2 C 0.001082 -0.006377 -0.055722 -0.055722 3 H -0.000565 0.000959 -0.020967 0.000461 4 H -0.000290 -0.000565 -0.010562 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010562 6 H -0.000011 -0.000005 0.000461 -0.020967 7 C 0.000187 0.000461 -0.018508 0.093327 8 C -0.010562 -0.020967 0.093327 -0.018508 9 H -0.002379 0.002271 -0.042354 -0.042354 10 C -0.044452 -0.049692 0.438515 0.438515 11 H -0.000041 0.001850 0.000561 0.397096 12 H -0.000062 -0.000041 0.003385 0.387630 13 H 0.471893 -0.024110 0.387630 0.003385 14 H -0.024110 0.474336 0.397096 0.000561 15 C 0.387630 0.397096 5.372915 -0.112970 16 C 0.003385 0.000561 -0.112970 5.372915 Mulliken charges: 1 1 H 0.207427 2 C -0.225296 3 H 0.223837 4 H 0.218310 5 H 0.218310 6 H 0.223837 7 C -0.433213 8 C -0.433213 9 H 0.207427 10 C -0.225296 11 H 0.223837 12 H 0.218310 13 H 0.218310 14 H 0.223837 15 C -0.433213 16 C -0.433213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017868 7 C 0.008934 8 C 0.008934 10 C -0.017868 15 C 0.008934 16 C 0.008934 APT charges: 1 1 H 0.467571 2 C -0.374226 3 H 0.401684 4 H 0.531757 5 H 0.531757 6 H 0.401684 7 C -0.980113 8 C -0.980113 9 H 0.467571 10 C -0.374226 11 H 0.401684 12 H 0.531757 13 H 0.531757 14 H 0.401684 15 C -0.980113 16 C -0.980113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.093344 7 C -0.046672 8 C -0.046672 10 C 0.093344 15 C -0.046672 16 C -0.046672 Electronic spatial extent (au): = 569.9206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9116 YY= -44.3468 ZZ= -35.6376 XY= 2.0929 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0537 YY= -5.3815 ZZ= 3.3277 XY= 2.0929 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6097 YYYY= -404.2754 ZZZZ= -308.1499 XXXY= 3.8401 XXXZ= 0.0000 YYYX= 14.8542 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6690 XXZZ= -68.8833 YYZZ= -111.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3949 N-N= 2.317581868712D+02 E-N=-1.001856701835D+03 KE= 2.312265012423D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.748 7.221 63.949 0.000 0.000 69.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000515 -0.000004021 0.000000000 2 6 0.000106345 0.000142102 0.000000000 3 1 0.000032419 0.000048046 -0.000099126 4 1 -0.000077335 -0.000002403 -0.000281279 5 1 -0.000077335 -0.000002403 0.000281279 6 1 0.000032419 0.000048046 0.000099126 7 6 -0.000017424 -0.000117491 -0.000597852 8 6 -0.000017424 -0.000117491 0.000597852 9 1 0.000000515 0.000004021 0.000000000 10 6 -0.000106345 -0.000142102 0.000000000 11 1 -0.000032419 -0.000048046 0.000099126 12 1 0.000077335 0.000002403 0.000281279 13 1 0.000077335 0.000002403 -0.000281279 14 1 -0.000032419 -0.000048046 -0.000099126 15 6 0.000017424 0.000117491 0.000597852 16 6 0.000017424 0.000117491 -0.000597852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597852 RMS 0.000201160 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 0.3145 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 1 0 1.263858 1.815403 0.002873 2 6 0 0.265320 1.414938 0.006929 3 1 0 -1.321614 0.800582 1.276092 4 1 0 0.189533 1.301795 2.127259 5 1 0 0.185232 1.301839 -2.125078 6 1 0 -1.327424 0.821586 -1.280909 7 6 0 -0.261894 0.952429 -1.209356 8 6 0 -0.268745 0.997940 1.202408 9 1 0 -1.263858 -1.815403 0.002873 10 6 0 -0.265320 -1.414938 0.006929 11 1 0 1.327424 -0.821586 -1.280909 12 1 0 -0.185232 -1.301839 -2.125078 13 1 0 -0.189533 -1.301795 2.127259 14 1 0 1.321614 -0.800582 1.276092 15 6 0 0.268745 -0.997940 1.202408 16 6 0 0.261894 -0.952429 -1.209356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075857 0.000000 3 H 3.055424 2.122867 0.000000 4 H 2.435361 2.124699 1.805343 0.000000 5 H 2.440360 2.136506 3.753638 4.252339 0.000000 6 H 3.057861 2.132469 2.557093 3.761298 1.797608 7 C 2.131231 1.404001 2.706199 3.385091 1.077291 8 C 2.110925 1.374148 1.073738 1.075963 3.372034 9 H 4.424038 3.574005 2.909949 4.042559 4.042924 10 C 3.574005 2.879198 2.763162 3.476108 3.482719 11 H 2.933573 2.790812 4.023317 4.173625 2.554634 12 H 4.042924 3.482719 4.156861 5.000172 2.629901 13 H 4.042559 3.476108 2.534972 2.631039 5.000172 14 H 2.909949 2.763162 3.090369 2.534972 4.156861 15 C 3.216214 2.692798 2.401947 2.480000 4.045753 16 C 3.183446 2.661539 3.428994 4.027377 2.434368 6 7 8 9 10 6 H 0.000000 7 C 1.075915 0.000000 8 C 2.705321 2.412203 0.000000 9 H 2.933573 3.183446 3.216214 0.000000 10 C 2.790812 2.661539 2.692798 1.075857 0.000000 11 H 3.122216 2.382894 3.467750 3.057861 2.132469 12 H 2.554634 2.434368 4.045753 2.440360 2.136506 13 H 4.173625 4.027377 2.480000 2.435361 2.124699 14 H 4.023317 3.428994 2.401947 3.055424 2.122867 15 C 3.467750 3.146764 2.066986 2.110925 1.374148 16 C 2.382894 1.975561 3.146764 2.131231 1.404001 11 12 13 14 15 11 H 0.000000 12 H 1.797608 0.000000 13 H 3.761298 4.252339 0.000000 14 H 2.557093 3.753638 1.805343 0.000000 15 C 2.705321 3.372034 1.075963 1.073738 0.000000 16 C 1.075915 1.077291 3.385091 2.706199 2.412203 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5914936 4.0317022 2.4711534 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569885717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620545330 A.U. after 10 cycles NFock= 10 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-03 1.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 1.52D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-12 4.25D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015809 0.000045809 0.000132845 2 6 0.000457793 0.000206345 0.003542083 3 1 0.000533871 -0.000437928 -0.000259433 4 1 -0.000067834 0.000060374 -0.000371256 5 1 -0.000241677 -0.000009535 0.000472286 6 1 0.000281040 0.000449465 0.000031440 7 6 0.001638781 -0.012775883 -0.002926196 8 6 -0.002320709 0.012394902 -0.000621768 9 1 0.000015809 -0.000045810 0.000132845 10 6 -0.000457792 -0.000206345 0.003542083 11 1 -0.000281040 -0.000449465 0.000031440 12 1 0.000241677 0.000009535 0.000472286 13 1 0.000067834 -0.000060374 -0.000371257 14 1 -0.000533871 0.000437928 -0.000259433 15 6 0.002320709 -0.012394902 -0.000621768 16 6 -0.001638780 0.012775883 -0.002926196 ------------------------------------------------------------------- Cartesian Forces: Max 0.012775883 RMS 0.003807610 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006093 at pt 1 Maximum DWI gradient std dev = 0.024456601 at pt 21 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.31430 # 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 1 0 1.263639 1.817036 0.005539 2 6 0 0.265809 1.414952 0.013446 3 1 0 -1.317439 0.789660 1.272878 4 1 0 0.190416 1.304924 2.127750 5 1 0 0.182443 1.302994 -2.123311 6 1 0 -1.328555 0.829896 -1.282351 7 6 0 -0.258321 0.929348 -1.213478 8 6 0 -0.272296 1.020493 1.199990 9 1 0 -1.263639 -1.817036 0.005539 10 6 0 -0.265809 -1.414952 0.013446 11 1 0 1.328555 -0.829896 -1.282351 12 1 0 -0.182443 -1.302994 -2.123311 13 1 0 -0.190416 -1.304924 2.127750 14 1 0 1.317439 -0.789660 1.272878 15 6 0 0.272296 -1.020493 1.199990 16 6 0 0.258321 -0.929348 -1.213478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075824 0.000000 3 H 3.053459 2.117507 0.000000 4 H 2.432662 2.118507 1.808295 0.000000 5 H 2.442382 2.141312 3.747967 4.251069 0.000000 6 H 3.058198 2.136206 2.555570 3.763205 1.792806 7 C 2.142511 1.419812 2.706143 3.392083 1.077813 8 C 2.102449 1.361265 1.072810 1.075054 3.366144 9 H 4.426467 3.575615 2.898949 4.045329 4.044471 10 C 3.575615 2.879405 2.748164 3.475075 3.486243 11 H 2.944338 2.801403 4.019134 4.181101 2.563202 12 H 4.044471 3.486243 4.147471 5.001178 2.631409 13 H 4.045329 3.475075 2.527502 2.637487 5.001178 14 H 2.898949 2.748164 3.071943 2.527502 4.147471 15 C 3.234354 2.709119 2.410233 2.504997 4.055983 16 C 3.168484 2.645967 3.408808 4.019999 2.411826 6 7 8 9 10 6 H 0.000000 7 C 1.077049 0.000000 8 C 2.704446 2.415230 0.000000 9 H 2.944338 3.168484 3.234354 0.000000 10 C 2.801403 2.645967 2.709119 1.075824 0.000000 11 H 3.132913 2.370202 3.485496 3.058198 2.136206 12 H 2.563202 2.411826 4.055983 2.442382 2.141312 13 H 4.181101 4.019999 2.504997 2.432662 2.118507 14 H 4.019134 3.408808 2.410233 3.053459 2.117507 15 C 3.485496 3.147740 2.112394 2.102449 1.361265 16 C 2.370202 1.929163 3.147740 2.142511 1.419812 11 12 13 14 15 11 H 0.000000 12 H 1.792806 0.000000 13 H 3.763205 4.251069 0.000000 14 H 2.555570 3.747967 1.808295 0.000000 15 C 2.704446 3.366144 1.075054 1.072810 0.000000 16 C 1.077049 1.077813 3.392083 2.706143 2.415230 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5884250 4.0295403 2.4692125 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7343666183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623967907 A.U. after 11 cycles NFock= 11 Conv=0.37D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-02 1.17D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 1.35D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-12 3.70D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037152 0.000164232 0.000212980 2 6 0.000696306 0.000001141 0.005643989 3 1 0.000671541 -0.000824697 -0.000252622 4 1 -0.000005303 0.000357437 -0.000007180 5 1 -0.000255630 -0.000088968 0.000264856 6 1 0.000229878 0.000532442 -0.000132459 7 6 0.003549794 -0.022895700 -0.003855323 8 6 -0.004116473 0.022608675 -0.001874241 9 1 0.000037152 -0.000164232 0.000212980 10 6 -0.000696306 -0.000001141 0.005643989 11 1 -0.000229878 -0.000532442 -0.000132459 12 1 0.000255630 0.000088968 0.000264855 13 1 0.000005303 -0.000357437 -0.000007180 14 1 -0.000671541 0.000824697 -0.000252622 15 6 0.004116473 -0.022608675 -0.001874240 16 6 -0.003549794 0.022895700 -0.003855322 ------------------------------------------------------------------- Cartesian Forces: Max 0.022895700 RMS 0.006823737 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017003 at pt 18 Maximum DWI gradient std dev = 0.017308862 at pt 24 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 1 0 1.263206 1.819526 0.007700 2 6 0 0.266498 1.414880 0.019035 3 1 0 -1.312769 0.779432 1.270292 4 1 0 0.190251 1.310776 2.128605 5 1 0 0.180097 1.301871 -2.121761 6 1 0 -1.328295 0.835172 -1.284013 7 6 0 -0.254458 0.906262 -1.217170 8 6 0 -0.276175 1.043375 1.198065 9 1 0 -1.263206 -1.819526 0.007700 10 6 0 -0.266498 -1.414880 0.019035 11 1 0 1.328295 -0.835172 -1.284013 12 1 0 -0.180097 -1.301871 -2.121761 13 1 0 -0.190251 -1.310776 2.128605 14 1 0 1.312769 -0.779432 1.270292 15 6 0 0.276175 -1.043375 1.198065 16 6 0 0.254458 -0.906262 -1.217170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075775 0.000000 3 H 3.051488 2.112705 0.000000 4 H 2.430699 2.113513 1.810552 0.000000 5 H 2.444523 2.145517 3.742674 4.250388 0.000000 6 H 3.058325 2.139477 2.554960 3.765388 1.787422 7 C 2.153523 1.434675 2.706210 3.399354 1.078717 8 C 2.095012 1.350045 1.072105 1.074691 3.360989 9 H 4.430063 3.577920 2.889840 4.050873 4.044854 10 C 3.577920 2.879519 2.734105 3.476796 3.487577 11 H 2.952995 2.808573 4.013307 4.188819 2.566540 12 H 4.044854 3.487577 4.137727 5.002869 2.628537 13 H 4.050873 3.476796 2.523038 2.649023 5.002869 14 H 2.889840 2.734105 3.053442 2.523038 4.137727 15 C 3.253829 2.726394 2.419212 2.532848 4.065791 16 C 3.154013 2.629838 3.388986 4.014174 2.387396 6 7 8 9 10 6 H 0.000000 7 C 1.078261 0.000000 8 C 2.703889 2.419221 0.000000 9 H 2.952995 3.154013 3.253829 0.000000 10 C 2.808573 2.629838 2.726394 1.075775 0.000000 11 H 3.138075 2.354180 3.501996 3.058325 2.139477 12 H 2.566540 2.387396 4.065791 2.444523 2.145517 13 H 4.188819 4.014174 2.532848 2.430699 2.113513 14 H 4.013307 3.388986 2.419212 3.051488 2.112705 15 C 3.501996 3.148971 2.158615 2.095012 1.350045 16 C 2.354180 1.882614 3.148971 2.153523 1.434675 11 12 13 14 15 11 H 0.000000 12 H 1.787422 0.000000 13 H 3.765388 4.250388 0.000000 14 H 2.554960 3.742674 1.810552 0.000000 15 C 2.703889 3.360989 1.074691 1.072105 0.000000 16 C 1.078261 1.078717 3.399354 2.706210 2.419221 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5850253 4.0256186 2.4663534 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7123456080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628961225 A.U. after 11 cycles NFock= 11 Conv=0.35D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-02 1.08D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.13D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 4.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.17D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000062745 0.000315085 0.000202718 2 6 0.001171740 -0.000100037 0.006009023 3 1 0.000785368 -0.000913377 -0.000290597 4 1 -0.000132834 0.000880943 0.000032755 5 1 -0.000260344 -0.000289275 0.000272946 6 1 0.000298435 0.000357343 -0.000150791 7 6 0.005028288 -0.029360278 -0.004504088 8 6 -0.005577670 0.029158450 -0.001571966 9 1 0.000062745 -0.000315085 0.000202718 10 6 -0.001171740 0.000100037 0.006009023 11 1 -0.000298434 -0.000357343 -0.000150791 12 1 0.000260344 0.000289275 0.000272946 13 1 0.000132834 -0.000880943 0.000032754 14 1 -0.000785367 0.000913377 -0.000290597 15 6 0.005577669 -0.029158450 -0.001571966 16 6 -0.005028288 0.029360278 -0.004504087 ------------------------------------------------------------------- Cartesian Forces: Max 0.029360278 RMS 0.008736476 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017515 at pt 28 Maximum DWI gradient std dev = 0.010875630 at pt 25 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.94292 # 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 1 0 1.262584 1.822986 0.009089 2 6 0 0.267443 1.414727 0.023509 3 1 0 -1.307960 0.771007 1.268002 4 1 0 0.188557 1.321167 2.129419 5 1 0 0.178227 1.298597 -2.120207 6 1 0 -1.326768 0.837211 -1.285340 7 6 0 -0.250276 0.883197 -1.220500 8 6 0 -0.280416 1.066447 1.196910 9 1 0 -1.262584 -1.822986 0.009089 10 6 0 -0.267443 -1.414727 0.023509 11 1 0 1.326768 -0.837211 -1.285340 12 1 0 -0.178227 -1.298597 -2.120207 13 1 0 -0.188557 -1.321167 2.129419 14 1 0 1.307960 -0.771007 1.268002 15 6 0 0.280416 -1.066447 1.196910 16 6 0 0.250276 -0.883197 -1.220500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075727 0.000000 3 H 3.049461 2.108323 0.000000 4 H 2.429230 2.109462 1.812257 0.000000 5 H 2.446367 2.148713 3.737253 4.249698 0.000000 6 H 3.058111 2.141990 2.554269 3.767095 1.781823 7 C 2.164218 1.448488 2.706275 3.406810 1.079650 8 C 2.089048 1.341014 1.071533 1.074426 3.356712 9 H 4.435041 3.581058 2.883699 4.060457 4.044023 10 C 3.581058 2.879568 2.721924 3.482514 3.486585 11 H 2.959107 2.811847 4.005959 4.196987 2.564727 12 H 4.044023 3.486585 4.127895 5.005698 2.621541 13 H 4.060457 3.482514 2.524340 2.669109 5.005698 14 H 2.883699 2.721924 3.036584 2.524340 4.127895 15 C 3.274813 2.744679 2.429862 2.564900 4.075186 16 C 3.140077 2.613104 3.370034 4.010610 2.361120 6 7 8 9 10 6 H 0.000000 7 C 1.079423 0.000000 8 C 2.703510 2.424533 0.000000 9 H 2.959107 3.140077 3.274813 0.000000 10 C 2.811847 2.613104 2.744679 1.075727 0.000000 11 H 3.137666 2.334754 3.516891 3.058111 2.141990 12 H 2.564727 2.361120 4.075186 2.446367 2.148713 13 H 4.196987 4.010610 2.564900 2.429230 2.109462 14 H 4.005959 3.370034 2.429862 3.049461 2.108323 15 C 3.516891 3.150654 2.205396 2.089048 1.341014 16 C 2.334754 1.835947 3.150654 2.164218 1.448488 11 12 13 14 15 11 H 0.000000 12 H 1.781823 0.000000 13 H 3.767095 4.249698 0.000000 14 H 2.554269 3.737253 1.812257 0.000000 15 C 2.703510 3.356712 1.074426 1.071533 0.000000 16 C 1.079423 1.079650 3.406810 2.706275 2.424533 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5807913 4.0195371 2.4623649 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6799154122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634828763 A.U. after 11 cycles NFock= 11 Conv=0.30D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-02 9.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 9.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 4.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-12 3.02D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000092276 0.000462331 0.000112031 2 6 0.001597719 -0.000272345 0.005138498 3 1 0.000802987 -0.000765804 -0.000256785 4 1 -0.000322831 0.001560503 0.000067602 5 1 -0.000214446 -0.000574295 0.000262228 6 1 0.000400683 0.000005004 -0.000126278 7 6 0.005969501 -0.032010243 -0.004350955 8 6 -0.006541372 0.032349339 -0.000846341 9 1 0.000092276 -0.000462331 0.000112031 10 6 -0.001597719 0.000272346 0.005138497 11 1 -0.000400683 -0.000005004 -0.000126278 12 1 0.000214446 0.000574295 0.000262228 13 1 0.000322831 -0.001560503 0.000067601 14 1 -0.000802987 0.000765804 -0.000256785 15 6 0.006541372 -0.032349339 -0.000846340 16 6 -0.005969501 0.032010243 -0.004350955 ------------------------------------------------------------------- Cartesian Forces: Max 0.032349339 RMS 0.009580656 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014771 at pt 33 Maximum DWI gradient std dev = 0.007882397 at pt 25 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 1.25721 # 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 1 0 1.261720 1.827421 0.009458 2 6 0 0.268608 1.414452 0.026857 3 1 0 -1.303269 0.764966 1.266291 4 1 0 0.185135 1.337014 2.130160 5 1 0 0.176908 1.292970 -2.118765 6 1 0 -1.324185 0.835950 -1.286260 7 6 0 -0.245844 0.860486 -1.223341 8 6 0 -0.284997 1.089766 1.196410 9 1 0 -1.261720 -1.827421 0.009458 10 6 0 -0.268608 -1.414452 0.026857 11 1 0 1.324185 -0.835950 -1.286260 12 1 0 -0.176908 -1.292970 -2.118765 13 1 0 -0.185135 -1.337014 2.130160 14 1 0 1.303269 -0.764966 1.266291 15 6 0 0.284997 -1.089766 1.196410 16 6 0 0.245844 -0.860486 -1.223341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075694 0.000000 3 H 3.047558 2.104478 0.000000 4 H 2.428356 2.106382 1.813521 0.000000 5 H 2.447813 2.151014 3.732066 4.249161 0.000000 6 H 3.057582 2.143813 2.553623 3.768426 1.776292 7 C 2.174283 1.461005 2.706573 3.414497 1.080531 8 C 2.084545 1.334074 1.071100 1.074265 3.353361 9 H 4.441354 3.584962 2.881289 4.074852 4.041760 10 C 3.584962 2.879461 2.712302 3.492897 3.483147 11 H 2.962487 2.811197 3.997745 4.206082 2.557657 12 H 4.041760 3.483147 4.118542 5.010115 2.610033 13 H 4.074852 3.492897 2.532748 2.699542 5.010115 14 H 2.881289 2.712302 3.022372 2.532748 4.118542 15 C 3.297397 2.763915 2.442848 2.602138 4.084054 16 C 3.126763 2.595931 3.352628 4.009820 2.333219 6 7 8 9 10 6 H 0.000000 7 C 1.080454 0.000000 8 C 2.703328 2.430904 0.000000 9 H 2.962487 3.126763 3.297397 0.000000 10 C 2.811197 2.595931 2.763915 1.075694 0.000000 11 H 3.131950 2.312324 3.530085 3.057582 2.143813 12 H 2.557657 2.333219 4.084054 2.447813 2.151014 13 H 4.206082 4.009820 2.602138 2.428356 2.106382 14 H 3.997745 3.352628 2.442848 3.047558 2.104478 15 C 3.530085 3.152851 2.252832 2.084545 1.334074 16 C 2.312324 1.789833 3.152851 2.174283 1.461005 11 12 13 14 15 11 H 0.000000 12 H 1.776292 0.000000 13 H 3.768426 4.249161 0.000000 14 H 2.553623 3.732066 1.813521 0.000000 15 C 2.703328 3.353361 1.074265 1.071100 0.000000 16 C 1.080454 1.080531 3.414497 2.706573 2.430904 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5761889 4.0105808 2.4571714 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6348458173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640982318 A.U. after 11 cycles NFock= 11 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 8.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-07 8.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-12 2.96D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000125629 0.000579915 -0.000025546 2 6 0.001859422 -0.000473696 0.003720386 3 1 0.000745810 -0.000463983 -0.000165098 4 1 -0.000529086 0.002268669 0.000071877 5 1 -0.000143337 -0.000844361 0.000224285 6 1 0.000470331 -0.000368351 -0.000077170 7 6 0.006289998 -0.031408684 -0.003598056 8 6 -0.006979080 0.033020786 -0.000150679 9 1 0.000125629 -0.000579915 -0.000025546 10 6 -0.001859423 0.000473696 0.003720386 11 1 -0.000470331 0.000368351 -0.000077169 12 1 0.000143336 0.000844360 0.000224285 13 1 0.000529086 -0.002268669 0.000071876 14 1 -0.000745810 0.000463983 -0.000165098 15 6 0.006979080 -0.033020786 -0.000150679 16 6 -0.006289998 0.031408684 -0.003598055 ------------------------------------------------------------------- Cartesian Forces: Max 0.033020786 RMS 0.009581604 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= -0.0033230822 Current lowest Hessian eigenvalue = 0.0004344621 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011637 at pt 45 Maximum DWI gradient std dev = 0.006452836 at pt 47 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.57147 # 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 1 0 1.260545 1.832813 0.008610 2 6 0 0.269937 1.414046 0.029164 3 1 0 -1.298896 0.761768 1.265431 4 1 0 0.179889 1.359079 2.130662 5 1 0 0.176108 1.285181 -2.117521 6 1 0 -1.320880 0.831754 -1.286699 7 6 0 -0.241314 0.838608 -1.225575 8 6 0 -0.289870 1.113480 1.196370 9 1 0 -1.260545 -1.832813 0.008610 10 6 0 -0.269937 -1.414046 0.029164 11 1 0 1.320880 -0.831754 -1.286699 12 1 0 -0.176108 -1.285181 -2.117521 13 1 0 -0.179889 -1.359079 2.130662 14 1 0 1.298896 -0.761768 1.265431 15 6 0 0.289870 -1.113480 1.196370 16 6 0 0.241314 -0.838608 -1.225575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075683 0.000000 3 H 3.045895 2.101204 0.000000 4 H 2.428033 2.104145 1.814445 0.000000 5 H 2.448742 2.152595 3.727460 4.248827 0.000000 6 H 3.056747 2.145054 2.553184 3.769448 1.771111 7 C 2.183400 1.472031 2.707304 3.422372 1.081312 8 C 2.081346 1.328945 1.070797 1.074194 3.350894 9 H 4.448900 3.589553 2.883213 4.094646 4.038106 10 C 3.589553 2.879161 2.705786 3.508398 3.477505 11 H 2.963340 2.807061 3.989474 4.216629 2.546013 12 H 4.038106 3.477505 4.110355 5.016563 2.594383 13 H 4.094646 3.508398 2.549273 2.741864 5.016563 14 H 2.883213 2.705786 3.011592 2.549273 4.110355 15 C 3.321691 2.784090 2.458761 2.645476 4.092480 16 C 3.114248 2.578690 3.337448 4.012223 2.304409 6 7 8 9 10 6 H 0.000000 7 C 1.081317 0.000000 8 C 2.703328 2.437977 0.000000 9 H 2.963340 3.114248 3.321691 0.000000 10 C 2.807061 2.578690 2.784090 1.075683 0.000000 11 H 3.121883 2.287858 3.541763 3.056747 2.145054 12 H 2.546013 2.304409 4.092480 2.448742 2.152595 13 H 4.216629 4.012223 2.645476 2.428033 2.104145 14 H 3.989474 3.337448 2.458761 3.045895 2.101204 15 C 3.541763 3.155729 2.301185 2.081346 1.328945 16 C 2.287858 1.745275 3.155729 2.183400 1.472031 11 12 13 14 15 11 H 0.000000 12 H 1.771111 0.000000 13 H 3.769448 4.248827 0.000000 14 H 2.553184 3.727460 1.814445 0.000000 15 C 2.703328 3.350894 1.074194 1.070797 0.000000 16 C 1.081317 1.081312 3.422372 2.707304 2.437977 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5718669 3.9975737 2.4505821 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5723728574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646991718 A.U. after 11 cycles NFock= 11 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-02 7.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 7.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 6.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-12 2.95D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000160543 0.000655691 -0.000173759 2 6 0.001916639 -0.000610432 0.002294664 3 1 0.000641352 -0.000100818 -0.000039647 4 1 -0.000707909 0.002890664 0.000032849 5 1 -0.000079748 -0.001009181 0.000174393 6 1 0.000478697 -0.000640294 -0.000015305 7 6 0.005964216 -0.028279563 -0.002528171 8 6 -0.006936261 0.032044142 0.000254976 9 1 0.000160543 -0.000655691 -0.000173759 10 6 -0.001916639 0.000610432 0.002294664 11 1 -0.000478697 0.000640294 -0.000015305 12 1 0.000079748 0.001009181 0.000174393 13 1 0.000707909 -0.002890664 0.000032849 14 1 -0.000641352 0.000100818 -0.000039647 15 6 0.006936261 -0.032044141 0.000254975 16 6 -0.005964215 0.028279562 -0.002528171 ------------------------------------------------------------------- Cartesian Forces: Max 0.032044142 RMS 0.008984881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008723 at pt 33 Maximum DWI gradient std dev = 0.005514223 at pt 71 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.88572 # 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 1 0 1.258986 1.839144 0.006420 2 6 0 0.271354 1.413569 0.030570 3 1 0 -1.294977 0.761776 1.265662 4 1 0 0.172826 1.387955 2.130639 5 1 0 0.175658 1.275866 -2.116482 6 1 0 -1.317273 0.825377 -1.286550 7 6 0 -0.236928 0.818211 -1.227110 8 6 0 -0.294978 1.137849 1.196566 9 1 0 -1.258986 -1.839144 0.006420 10 6 0 -0.271354 -1.413569 0.030570 11 1 0 1.317273 -0.825377 -1.286550 12 1 0 -0.175658 -1.275866 -2.116482 13 1 0 -0.172826 -1.387955 2.130639 14 1 0 1.294977 -0.761776 1.265662 15 6 0 0.294978 -1.137849 1.196566 16 6 0 0.236928 -0.818211 -1.227110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075692 0.000000 3 H 3.044527 2.098495 0.000000 4 H 2.428091 2.102536 1.815140 0.000000 5 H 2.448999 2.153591 3.723702 4.248602 0.000000 6 H 3.055586 2.145813 2.553102 3.770156 1.766514 7 C 2.191268 1.481405 2.708609 3.430304 1.081970 8 C 2.079199 1.325255 1.070609 1.074192 3.349155 9 H 4.457576 3.594811 2.889943 4.120263 4.033386 10 C 3.594811 2.878757 2.702847 3.529324 3.470261 11 H 2.962235 2.800291 3.982046 4.229159 2.531263 12 H 4.033386 3.470261 4.104115 5.025478 2.575802 13 H 4.120263 3.529324 2.574637 2.797348 5.025478 14 H 2.889943 2.702847 3.004842 2.574637 4.104115 15 C 3.347872 2.805324 2.478167 2.695757 4.100798 16 C 3.102858 2.561988 3.325207 4.018178 2.275938 6 7 8 9 10 6 H 0.000000 7 C 1.082003 0.000000 8 C 2.703440 2.445351 0.000000 9 H 2.962235 3.102858 3.347872 0.000000 10 C 2.800291 2.561988 2.805324 1.075692 0.000000 11 H 3.108990 2.262842 3.552390 3.055586 2.145813 12 H 2.531263 2.275938 4.100798 2.448999 2.153591 13 H 4.229159 4.018178 2.695757 2.428091 2.102536 14 H 3.982046 3.325207 2.478167 3.044527 2.098495 15 C 3.552390 3.159636 2.350926 2.079199 1.325255 16 C 2.262842 1.703647 3.159636 2.191268 1.481405 11 12 13 14 15 11 H 0.000000 12 H 1.766514 0.000000 13 H 3.770156 4.248602 0.000000 14 H 2.553102 3.723702 1.815140 0.000000 15 C 2.703440 3.349155 1.074192 1.070609 0.000000 16 C 1.082003 1.081970 3.430304 2.708609 2.445351 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5685394 3.9787696 2.4422138 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4810405120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000000 -0.000175 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652567904 A.U. after 11 cycles NFock= 11 Conv=0.16D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-02 7.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 6.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 3.01D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000191486 0.000687807 -0.000302853 2 6 0.001787836 -0.000566270 0.001137898 3 1 0.000516754 0.000254542 0.000092587 4 1 -0.000831200 0.003342086 -0.000053762 5 1 -0.000046314 -0.001019102 0.000129388 6 1 0.000423500 -0.000751944 0.000051920 7 6 0.005057432 -0.023375434 -0.001387888 8 6 -0.006511843 0.030090344 0.000332711 9 1 0.000191486 -0.000687807 -0.000302853 10 6 -0.001787837 0.000566270 0.001137898 11 1 -0.000423500 0.000751944 0.000051920 12 1 0.000046315 0.001019102 0.000129388 13 1 0.000831200 -0.003342086 -0.000053762 14 1 -0.000516754 -0.000254542 0.000092587 15 6 0.006511843 -0.030090344 0.000332712 16 6 -0.005057432 0.023375434 -0.001387888 ------------------------------------------------------------------- Cartesian Forces: Max 0.030090344 RMS 0.008013739 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006379 at pt 33 Maximum DWI gradient std dev = 0.005025713 at pt 36 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 2.19991 # 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 1 0 1.257005 1.846391 0.002838 2 6 0 0.272782 1.413192 0.031228 3 1 0 -1.291611 0.765334 1.267169 4 1 0 0.164080 1.423988 2.129701 5 1 0 0.175256 1.266061 -2.115582 6 1 0 -1.313839 0.817863 -1.285663 7 6 0 -0.233011 0.800124 -1.227875 8 6 0 -0.300260 1.163182 1.196776 9 1 0 -1.257005 -1.846391 0.002838 10 6 0 -0.272782 -1.413192 0.031228 11 1 0 1.313839 -0.817863 -1.285663 12 1 0 -0.175256 -1.266061 -2.115582 13 1 0 -0.164080 -1.423988 2.129701 14 1 0 1.291611 -0.765334 1.267169 15 6 0 0.300260 -1.163182 1.196776 16 6 0 0.233011 -0.800124 -1.227875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075715 0.000000 3 H 3.043462 2.096329 0.000000 4 H 2.428262 2.101314 1.815716 0.000000 5 H 2.448401 2.154055 3.720945 4.248234 0.000000 6 H 3.054070 2.146156 2.553469 3.770457 1.762683 7 C 2.197607 1.488966 2.710551 3.438052 1.082498 8 C 2.077820 1.322643 1.070521 1.074235 3.347897 9 H 4.467313 3.600825 2.901868 4.151916 4.028205 10 C 3.600825 2.878557 2.703986 3.555844 3.462359 11 H 2.960020 2.792063 3.976410 4.244120 2.515527 12 H 4.028205 3.462359 4.100709 5.037255 2.556266 13 H 4.151916 3.555844 2.609294 2.866819 5.037255 14 H 2.901868 2.703986 3.002663 2.609294 4.100709 15 C 3.376148 2.827889 2.501636 2.753605 4.109569 16 C 3.093100 2.546702 3.316681 4.027995 2.249551 6 7 8 9 10 6 H 0.000000 7 C 1.082518 0.000000 8 C 2.703533 2.452604 0.000000 9 H 2.960020 3.093100 3.376148 0.000000 10 C 2.792063 2.546702 2.827889 1.075715 0.000000 11 H 3.095206 2.239189 3.562634 3.054070 2.146156 12 H 2.515527 2.249551 4.109569 2.448401 2.154055 13 H 4.244120 4.027995 2.753605 2.428262 2.101314 14 H 3.976410 3.316681 2.501636 3.043462 2.096329 15 C 3.562634 3.165104 2.402622 2.077820 1.322643 16 C 2.239189 1.666725 3.165104 2.197607 1.488966 11 12 13 14 15 11 H 0.000000 12 H 1.762683 0.000000 13 H 3.770457 4.248234 0.000000 14 H 2.553469 3.720945 1.815716 0.000000 15 C 2.703533 3.347897 1.074235 1.070521 0.000000 16 C 1.082518 1.082498 3.438052 2.710551 2.452604 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5668921 3.9519280 2.4314782 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3399946829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000000 -0.000192 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657545354 A.U. after 11 cycles NFock= 11 Conv=0.17D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-02 6.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-10 5.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 2.86D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000211101 0.000681059 -0.000393219 2 6 0.001521342 -0.000244294 0.000336761 3 1 0.000390923 0.000560493 0.000207644 4 1 -0.000886245 0.003570491 -0.000179479 5 1 -0.000050795 -0.000878289 0.000098805 6 1 0.000321104 -0.000708301 0.000118862 7 6 0.003750592 -0.017554015 -0.000365155 8 6 -0.005820032 0.027614200 0.000175783 9 1 0.000211101 -0.000681059 -0.000393220 10 6 -0.001521343 0.000244294 0.000336761 11 1 -0.000321104 0.000708300 0.000118862 12 1 0.000050795 0.000878289 0.000098805 13 1 0.000886245 -0.003570491 -0.000179479 14 1 -0.000390923 -0.000560493 0.000207644 15 6 0.005820032 -0.027614200 0.000175783 16 6 -0.003750592 0.017554015 -0.000365156 ------------------------------------------------------------------- Cartesian Forces: Max 0.027614200 RMS 0.006884224 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004347 at pt 33 Maximum DWI gradient std dev = 0.004928850 at pt 36 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.51400 # 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 1 0 1.254638 1.854490 -0.002056 2 6 0 0.274126 1.413238 0.031293 3 1 0 -1.288891 0.772758 1.270025 4 1 0 0.153990 1.466868 2.127430 5 1 0 0.174497 1.257051 -2.114706 6 1 0 -1.311058 0.810383 -1.283860 7 6 0 -0.229920 0.785254 -1.227843 8 6 0 -0.305613 1.189663 1.196816 9 1 0 -1.254638 -1.854490 -0.002056 10 6 0 -0.274126 -1.413238 0.031293 11 1 0 1.311058 -0.810383 -1.283860 12 1 0 -0.174497 -1.257051 -2.114706 13 1 0 -0.153990 -1.466868 2.127430 14 1 0 1.288891 -0.772758 1.270025 15 6 0 0.305613 -1.189663 1.196816 16 6 0 0.229920 -0.785254 -1.227843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075741 0.000000 3 H 3.042675 2.094682 0.000000 4 H 2.428248 2.100261 1.816270 0.000000 5 H 2.446820 2.153980 3.719199 4.247371 0.000000 6 H 3.052209 2.146129 2.554258 3.770178 1.759741 7 C 2.202211 1.494607 2.713101 3.445263 1.082899 8 C 2.076938 1.320805 1.070516 1.074300 3.346822 9 H 4.478058 3.607808 2.919211 4.189315 4.023357 10 C 3.607808 2.879157 2.709757 3.587768 3.454998 11 H 2.957660 2.783765 3.973462 4.261641 2.501272 12 H 4.023357 3.454998 4.101024 5.052064 2.538209 13 H 4.189315 3.587768 2.653124 2.949857 5.052064 14 H 2.919211 2.709757 3.005592 2.653124 4.101024 15 C 3.406583 2.852109 2.529605 2.818899 4.119439 16 C 3.085588 2.533919 3.312632 4.041741 2.227242 6 7 8 9 10 6 H 0.000000 7 C 1.082880 0.000000 8 C 2.703428 2.459318 0.000000 9 H 2.957660 3.085588 3.406583 0.000000 10 C 2.783765 2.533919 2.852109 1.075741 0.000000 11 H 3.082593 2.218966 3.573173 3.052209 2.146129 12 H 2.501272 2.227242 4.119439 2.446820 2.153980 13 H 4.261641 4.041741 2.818899 2.428248 2.100261 14 H 3.973462 3.312632 2.529605 3.042675 2.094682 15 C 3.573173 3.172706 2.456581 2.076938 1.320805 16 C 2.218966 1.636444 3.172706 2.202211 1.494607 11 12 13 14 15 11 H 0.000000 12 H 1.759741 0.000000 13 H 3.770178 4.247371 0.000000 14 H 2.554258 3.719199 1.816270 0.000000 15 C 2.703428 3.346822 1.074300 1.070516 0.000000 16 C 1.082880 1.082899 3.445263 2.713101 2.459318 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5674894 3.9149202 2.4177418 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1222082283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000066 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661877869 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 6.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 8.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 2.61D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000213296 0.000645142 -0.000436520 2 6 0.001177735 0.000378114 -0.000130199 3 1 0.000275019 0.000795136 0.000287423 4 1 -0.000873159 0.003558586 -0.000320946 5 1 -0.000086104 -0.000644799 0.000082768 6 1 0.000200810 -0.000565002 0.000178969 7 6 0.002339236 -0.011856368 0.000416736 8 6 -0.004974950 0.024923669 -0.000078231 9 1 0.000213296 -0.000645142 -0.000436520 10 6 -0.001177735 -0.000378115 -0.000130199 11 1 -0.000200810 0.000565002 0.000178969 12 1 0.000086104 0.000644799 0.000082768 13 1 0.000873159 -0.003558586 -0.000320946 14 1 -0.000275019 -0.000795136 0.000287423 15 6 0.004974950 -0.024923669 -0.000078230 16 6 -0.002339236 0.011856369 0.000416736 ------------------------------------------------------------------- Cartesian Forces: Max 0.024923669 RMS 0.005807700 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002431 at pt 33 Maximum DWI gradient std dev = 0.005030023 at pt 36 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 2.82798 # 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 1 0 1.252036 1.863272 -0.008003 2 6 0 0.275286 1.414142 0.030923 3 1 0 -1.286899 0.784154 1.274094 4 1 0 0.143180 1.515096 2.123557 5 1 0 0.172978 1.249927 -2.113757 6 1 0 -1.309275 0.803898 -1.281017 7 6 0 -0.227907 0.774152 -1.227057 8 6 0 -0.310867 1.217156 1.196565 9 1 0 -1.252036 -1.863272 -0.008003 10 6 0 -0.275286 -1.414142 0.030923 11 1 0 1.309275 -0.803898 -1.281017 12 1 0 -0.172978 -1.249927 -2.113757 13 1 0 -0.143180 -1.515096 2.123557 14 1 0 1.286899 -0.784154 1.274094 15 6 0 0.310867 -1.217156 1.196565 16 6 0 0.227907 -0.774152 -1.227057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075766 0.000000 3 H 3.042114 2.093510 0.000000 4 H 2.427825 2.099229 1.816862 0.000000 5 H 2.444332 2.153389 3.718296 4.245708 0.000000 6 H 3.050107 2.145791 2.555285 3.769158 1.757690 7 C 2.205110 1.498435 2.716123 3.451568 1.083193 8 C 2.076323 1.319508 1.070579 1.074356 3.345656 9 H 4.489712 3.616030 2.941743 4.231258 4.019562 10 C 3.616030 2.881375 2.720540 3.624179 3.449328 11 H 2.955950 2.776693 3.973741 4.281196 2.490547 12 H 4.019562 3.449328 4.105587 5.069531 2.523680 13 H 4.231258 3.624179 2.704853 3.043693 5.069531 14 H 2.941743 2.720540 3.013971 2.704853 4.105587 15 C 3.438869 2.878145 2.562051 2.890092 4.130829 16 C 3.080737 2.524557 3.313414 4.058873 2.210464 6 7 8 9 10 6 H 0.000000 7 C 1.083122 0.000000 8 C 2.702963 2.465174 0.000000 9 H 2.955950 3.080737 3.438869 0.000000 10 C 2.776693 2.524557 2.878145 1.075766 0.000000 11 H 3.072754 2.203652 3.584401 3.050107 2.145791 12 H 2.490547 2.210464 4.130829 2.444332 2.153389 13 H 4.281196 4.058873 2.890092 2.427825 2.099229 14 H 3.973741 3.313414 2.562051 3.042114 2.093510 15 C 3.584401 3.182692 2.512454 2.076323 1.319508 16 C 2.203652 1.614004 3.182692 2.205110 1.498435 11 12 13 14 15 11 H 0.000000 12 H 1.757690 0.000000 13 H 3.769158 4.245708 0.000000 14 H 2.555285 3.718296 1.816862 0.000000 15 C 2.702963 3.345656 1.074356 1.070579 0.000000 16 C 1.083122 1.083193 3.451568 2.716123 2.465173 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5706324 3.8670281 2.4007158 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8080346422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665620364 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-02 5.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 2.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000197154 0.000593254 -0.000437561 2 6 0.000821740 0.001197305 -0.000349903 3 1 0.000176381 0.000949633 0.000323512 4 1 -0.000802699 0.003337840 -0.000442039 5 1 -0.000134674 -0.000407860 0.000074960 6 1 0.000094863 -0.000400985 0.000225074 7 6 0.001138102 -0.007275205 0.000920134 8 6 -0.004091271 0.022242933 -0.000314178 9 1 0.000197154 -0.000593254 -0.000437561 10 6 -0.000821740 -0.001197305 -0.000349903 11 1 -0.000094863 0.000400985 0.000225075 12 1 0.000134674 0.000407860 0.000074960 13 1 0.000802699 -0.003337840 -0.000442039 14 1 -0.000176381 -0.000949633 0.000323512 15 6 0.004091271 -0.022242933 -0.000314178 16 6 -0.001138102 0.007275205 0.000920134 ------------------------------------------------------------------- Cartesian Forces: Max 0.022242933 RMS 0.004928228 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000850 at pt 33 Maximum DWI gradient std dev = 0.005256282 at pt 36 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 3.14194 # 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 1 0 1.249412 1.872511 -0.014635 2 6 0 0.276184 1.416292 0.030261 3 1 0 -1.285651 0.799227 1.279015 4 1 0 0.132429 1.566198 2.118133 5 1 0 0.170456 1.244992 -2.112716 6 1 0 -1.308551 0.798737 -1.277144 7 6 0 -0.226972 0.766534 -1.225634 8 6 0 -0.315827 1.245256 1.195990 9 1 0 -1.249412 -1.872511 -0.014635 10 6 0 -0.276184 -1.416292 0.030261 11 1 0 1.308551 -0.798737 -1.277144 12 1 0 -0.170456 -1.244992 -2.112716 13 1 0 -0.132429 -1.566198 2.118133 14 1 0 1.285651 -0.799227 1.279015 15 6 0 0.315827 -1.245256 1.195990 16 6 0 0.226972 -0.766534 -1.225634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075789 0.000000 3 H 3.041712 2.092722 0.000000 4 H 2.426968 2.098177 1.817502 0.000000 5 H 2.441284 2.152411 3.717901 4.243195 0.000000 6 H 3.047965 2.145243 2.556261 3.767403 1.756356 7 C 2.206675 1.500875 2.719400 3.456792 1.083413 8 C 2.075821 1.318581 1.070698 1.074376 3.344250 9 H 4.502144 3.625698 2.968674 4.275850 4.017062 10 C 3.625698 2.885940 2.736227 3.663526 3.445907 11 H 2.955163 2.771542 3.977099 4.301638 2.484003 12 H 4.017062 3.445907 4.114162 5.088675 2.513214 13 H 4.275850 3.663526 2.762114 3.143574 5.088675 14 H 2.968674 2.736227 3.027648 2.762114 4.114162 15 C 3.472414 2.905914 2.598372 2.964500 4.143671 16 C 3.078386 2.518814 3.318569 4.078156 2.199169 6 7 8 9 10 6 H 0.000000 7 C 1.083284 0.000000 8 C 2.702087 2.470088 0.000000 9 H 2.955163 3.078386 3.472414 0.000000 10 C 2.771542 2.518814 2.905914 1.075789 0.000000 11 H 3.066129 2.193298 3.596235 3.047965 2.145243 12 H 2.484003 2.199169 4.143671 2.441284 2.152411 13 H 4.301638 4.078156 2.964500 2.426968 2.098177 14 H 3.977099 3.318569 2.598372 3.041712 2.092722 15 C 3.596235 3.194714 2.569366 2.075821 1.318581 16 C 2.193298 1.598862 3.194714 2.206675 1.500875 11 12 13 14 15 11 H 0.000000 12 H 1.756356 0.000000 13 H 3.767403 4.243195 0.000000 14 H 2.556261 3.717901 1.817502 0.000000 15 C 2.702087 3.344250 1.074376 1.070698 0.000000 16 C 1.083284 1.083413 3.456792 2.719400 2.470088 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5762811 3.8097843 2.3807493 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4001097616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668872906 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 5.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 9.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.12D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000168935 0.000537210 -0.000412598 2 6 0.000507423 0.002010839 -0.000435795 3 1 0.000100432 0.001027946 0.000320994 4 1 -0.000694222 0.002987399 -0.000511862 5 1 -0.000179039 -0.000235912 0.000068491 6 1 0.000021402 -0.000275782 0.000253650 7 6 0.000307834 -0.004241658 0.001199832 8 6 -0.003268096 0.019720059 -0.000482710 9 1 0.000168935 -0.000537210 -0.000412598 10 6 -0.000507423 -0.002010839 -0.000435795 11 1 -0.000021403 0.000275782 0.000253650 12 1 0.000179039 0.000235912 0.000068491 13 1 0.000694222 -0.002987399 -0.000511862 14 1 -0.000100432 -0.001027946 0.000320994 15 6 0.003268096 -0.019720059 -0.000482710 16 6 -0.000307833 0.004241658 0.001199831 ------------------------------------------------------------------- Cartesian Forces: Max 0.019720059 RMS 0.004259157 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005704930 at pt 36 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 3.45603 # 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 1 0 1.246938 1.882015 -0.021672 2 6 0 0.276794 1.419855 0.029396 3 1 0 -1.285070 0.817402 1.284359 4 1 0 0.122376 1.617858 2.111473 5 1 0 0.166873 1.241718 -2.111632 6 1 0 -1.308715 0.794571 -1.272347 7 6 0 -0.226915 0.761452 -1.223689 8 6 0 -0.320359 1.273597 1.195118 9 1 0 -1.246938 -1.882015 -0.021672 10 6 0 -0.276794 -1.419855 0.029396 11 1 0 1.308715 -0.794571 -1.272347 12 1 0 -0.166873 -1.241718 -2.111632 13 1 0 -0.122376 -1.617858 2.111473 14 1 0 1.285070 -0.817402 1.284359 15 6 0 0.320359 -1.273597 1.195118 16 6 0 0.226915 -0.761452 -1.223689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075816 0.000000 3 H 3.041411 2.092200 0.000000 4 H 2.425845 2.097164 1.818173 0.000000 5 H 2.438125 2.151235 3.717652 4.240056 0.000000 6 H 3.045995 2.144610 2.556917 3.765111 1.755478 7 C 2.207431 1.502477 2.722705 3.461031 1.083591 8 C 2.075372 1.317912 1.070862 1.074354 3.342605 9 H 4.515235 3.636855 2.999004 4.321393 4.015533 10 C 3.636855 2.893167 2.756243 3.704333 3.444534 11 H 2.955016 2.768227 3.982829 4.321742 2.480862 12 H 4.015533 3.444534 4.125905 5.108371 2.505762 13 H 4.321393 3.704333 2.822493 3.244960 5.108371 14 H 2.999004 2.756243 3.046015 2.822493 4.125905 15 C 3.506710 2.935216 2.637735 3.039641 4.157519 16 C 3.077858 2.516109 3.327038 4.098212 2.191971 6 7 8 9 10 6 H 0.000000 7 C 1.083400 0.000000 8 C 2.700870 2.474197 0.000000 9 H 2.955016 3.077858 3.506710 0.000000 10 C 2.768227 2.516109 2.935216 1.075816 0.000000 11 H 3.062077 2.186718 3.608266 3.045995 2.144610 12 H 2.480862 2.191971 4.157519 2.438125 2.151235 13 H 4.321742 4.098212 3.039641 2.425845 2.097164 14 H 3.982829 3.327038 2.637735 3.041411 2.092200 15 C 3.608266 3.208046 2.626542 2.075372 1.317912 16 C 2.186718 1.589087 3.208046 2.207431 1.502477 11 12 13 14 15 11 H 0.000000 12 H 1.755478 0.000000 13 H 3.765111 4.240056 0.000000 14 H 2.556917 3.717652 1.818173 0.000000 15 C 2.700870 3.342605 1.074354 1.070862 0.000000 16 C 1.083400 1.083591 3.461031 2.722705 2.474197 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5842181 3.7460528 2.3586207 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9207611376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000101 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671723809 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.08D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000137911 0.000482124 -0.000379180 2 6 0.000260928 0.002639620 -0.000473637 3 1 0.000048170 0.001045396 0.000294517 4 1 -0.000570905 0.002594888 -0.000527094 5 1 -0.000211677 -0.000141647 0.000060768 6 1 -0.000021926 -0.000204473 0.000267547 7 6 -0.000193373 -0.002514992 0.001348083 8 6 -0.002558782 0.017418878 -0.000591005 9 1 0.000137911 -0.000482124 -0.000379180 10 6 -0.000260928 -0.002639620 -0.000473637 11 1 0.000021926 0.000204473 0.000267547 12 1 0.000211677 0.000141646 0.000060768 13 1 0.000570905 -0.002594888 -0.000527094 14 1 -0.000048170 -0.001045396 0.000294517 15 6 0.002558782 -0.017418878 -0.000591005 16 6 0.000193374 0.002514992 0.001348083 ------------------------------------------------------------------- Cartesian Forces: Max 0.017418878 RMS 0.003735253 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006142046 at pt 71 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 3.77026 # 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 1 0 1.244698 1.891644 -0.029012 2 6 0 0.277130 1.424765 0.028352 3 1 0 -1.285024 0.838082 1.289803 4 1 0 0.113391 1.668646 2.103937 5 1 0 0.162248 1.239318 -2.110566 6 1 0 -1.309567 0.790821 -1.266713 7 6 0 -0.227528 0.757910 -1.221281 8 6 0 -0.324406 1.301977 1.193983 9 1 0 -1.244698 -1.891644 -0.029012 10 6 0 -0.277130 -1.424765 0.028352 11 1 0 1.309567 -0.790821 -1.266713 12 1 0 -0.162248 -1.239318 -2.110566 13 1 0 -0.113391 -1.668646 2.103937 14 1 0 1.285024 -0.838082 1.289803 15 6 0 0.324406 -1.301977 1.193983 16 6 0 0.227528 -0.757910 -1.221281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075850 0.000000 3 H 3.041177 2.091837 0.000000 4 H 2.424676 2.096269 1.818850 0.000000 5 H 2.435178 2.150013 3.717270 4.236595 0.000000 6 H 3.044337 2.143988 2.557070 3.762535 1.754844 7 C 2.207783 1.503647 2.725852 3.464497 1.083746 8 C 2.074973 1.317429 1.071059 1.074304 3.340778 9 H 4.528837 3.649359 3.031882 4.366869 4.014385 10 C 3.649359 2.902933 2.779854 3.745631 3.444613 11 H 2.954951 2.766214 3.990113 4.340633 2.479898 12 H 4.014385 3.444613 4.139894 5.127793 2.499787 13 H 4.366869 3.745631 2.884307 3.344989 5.127793 14 H 3.031882 2.779854 3.068335 2.884307 4.139894 15 C 3.541450 2.965814 2.679422 3.114024 4.171872 16 C 3.078357 2.515574 3.337746 4.118043 2.187238 6 7 8 9 10 6 H 0.000000 7 C 1.083493 0.000000 8 C 2.699416 2.477679 0.000000 9 H 2.954951 3.078357 3.541450 0.000000 10 C 2.766214 2.515574 2.965814 1.075850 0.000000 11 H 3.059650 2.182498 3.620041 3.044337 2.143988 12 H 2.479898 2.187238 4.171872 2.435178 2.150013 13 H 4.340633 4.118043 3.114024 2.424676 2.096269 14 H 3.990113 3.337746 2.679422 3.041177 2.091837 15 C 3.620041 3.221997 2.683568 2.074973 1.317429 16 C 2.182498 1.582652 3.221997 2.207783 1.503647 11 12 13 14 15 11 H 0.000000 12 H 1.754844 0.000000 13 H 3.762535 4.236595 0.000000 14 H 2.557070 3.717270 1.818850 0.000000 15 C 2.699416 3.340778 1.074304 1.071059 0.000000 16 C 1.083493 1.083746 3.464497 2.725852 2.477679 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5942736 3.6785815 2.3351432 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3973983960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674234124 A.U. after 10 cycles NFock= 10 Conv=0.82D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000110037 0.000427571 -0.000347089 2 6 0.000082080 0.003009567 -0.000500141 3 1 0.000015443 0.001021375 0.000258597 4 1 -0.000451488 0.002218910 -0.000506163 5 1 -0.000234415 -0.000100677 0.000053015 6 1 -0.000046382 -0.000173014 0.000272948 7 6 -0.000489791 -0.001608242 0.001429143 8 6 -0.001971867 0.015347665 -0.000660311 9 1 0.000110037 -0.000427571 -0.000347089 10 6 -0.000082080 -0.003009567 -0.000500141 11 1 0.000046382 0.000173014 0.000272948 12 1 0.000234415 0.000100677 0.000053015 13 1 0.000451488 -0.002218910 -0.000506163 14 1 -0.000015443 -0.001021375 0.000258597 15 6 0.001971867 -0.015347665 -0.000660310 16 6 0.000489791 0.001608243 0.001429143 ------------------------------------------------------------------- Cartesian Forces: Max 0.015347665 RMS 0.003297992 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006339258 at pt 71 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.08457 # 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 1 0 1.242718 1.901239 -0.036664 2 6 0 0.277227 1.430811 0.027122 3 1 0 -1.285389 0.860788 1.295172 4 1 0 0.105639 1.717924 2.095790 5 1 0 0.156551 1.237209 -2.109544 6 1 0 -1.310992 0.786986 -1.260248 7 6 0 -0.228693 0.755211 -1.218429 8 6 0 -0.327959 1.330301 1.192609 9 1 0 -1.242718 -1.901239 -0.036664 10 6 0 -0.277227 -1.430811 0.027122 11 1 0 1.310992 -0.786986 -1.260248 12 1 0 -0.156551 -1.237209 -2.109544 13 1 0 -0.105639 -1.717924 2.095790 14 1 0 1.285389 -0.860788 1.295172 15 6 0 0.327959 -1.330301 1.192609 16 6 0 0.228693 -0.755211 -1.218429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075892 0.000000 3 H 3.040995 2.091566 0.000000 4 H 2.423616 2.095534 1.819514 0.000000 5 H 2.432596 2.148810 3.716581 4.233027 0.000000 6 H 3.043050 2.143426 2.556615 3.759852 1.754334 7 C 2.207940 1.504589 2.728726 3.467369 1.083891 8 C 2.074634 1.317085 1.071277 1.074242 3.338806 9 H 4.542711 3.662903 3.066660 4.411776 4.013058 10 C 3.662903 2.914841 2.806380 3.786886 3.445553 11 H 2.954382 2.764890 3.998316 4.357803 2.480202 12 H 4.013058 3.445553 4.155474 5.146493 2.494148 13 H 4.411776 3.786886 2.946618 3.442339 5.146493 14 H 3.066660 2.806380 3.093982 2.946618 4.155474 15 C 3.576415 2.997445 2.722918 3.186980 4.186371 16 C 3.079211 2.516435 3.349939 4.137099 2.183810 6 7 8 9 10 6 H 0.000000 7 C 1.083573 0.000000 8 C 2.697787 2.480663 0.000000 9 H 2.954382 3.079211 3.576415 0.000000 10 C 2.764890 2.516435 2.997445 1.075892 0.000000 11 H 3.058135 2.179622 3.631194 3.043050 2.143426 12 H 2.480202 2.183810 4.186371 2.432596 2.148810 13 H 4.357803 4.137099 3.186980 2.423616 2.095534 14 H 3.998316 3.349939 2.722918 3.040995 2.091566 15 C 3.631194 3.236098 2.740261 2.074634 1.317085 16 C 2.179622 1.578156 3.236098 2.207940 1.504589 11 12 13 14 15 11 H 0.000000 12 H 1.754334 0.000000 13 H 3.759852 4.233027 0.000000 14 H 2.556615 3.716581 1.819514 0.000000 15 C 2.697787 3.338806 1.074242 1.071277 0.000000 16 C 1.083573 1.083891 3.467369 2.728726 2.480663 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6063664 3.6094182 2.3109731 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8528914040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000120 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676447325 A.U. after 10 cycles NFock= 10 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 9.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000086716 0.000371830 -0.000318550 2 6 -0.000041822 0.003135677 -0.000520910 3 1 -0.000003814 0.000972992 0.000222278 4 1 -0.000345710 0.001884834 -0.000468665 5 1 -0.000251862 -0.000085279 0.000046879 6 1 -0.000061090 -0.000163281 0.000274838 7 6 -0.000682446 -0.001134425 0.001467640 8 6 -0.001495024 0.013494818 -0.000703511 9 1 0.000086716 -0.000371830 -0.000318550 10 6 0.000041822 -0.003135677 -0.000520910 11 1 0.000061090 0.000163281 0.000274838 12 1 0.000251862 0.000085279 0.000046879 13 1 0.000345710 -0.001884834 -0.000468665 14 1 0.000003814 -0.000972992 0.000222278 15 6 0.001495024 -0.013494818 -0.000703511 16 6 0.000682446 0.001134425 0.001467640 ------------------------------------------------------------------- Cartesian Forces: Max 0.013494818 RMS 0.002916664 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006347021 at pt 71 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 4.39891 # 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 1 0 1.241015 1.910584 -0.044663 2 6 0 0.277116 1.437727 0.025695 3 1 0 -1.286075 0.885191 1.300400 4 1 0 0.099184 1.765507 2.087188 5 1 0 0.149679 1.235100 -2.108566 6 1 0 -1.312962 0.782717 -1.252893 7 6 0 -0.230384 0.752945 -1.215147 8 6 0 -0.331028 1.358524 1.191008 9 1 0 -1.241015 -1.910584 -0.044663 10 6 0 -0.277116 -1.437727 0.025695 11 1 0 1.312962 -0.782717 -1.252893 12 1 0 -0.149679 -1.235100 -2.108566 13 1 0 -0.099184 -1.765507 2.087188 14 1 0 1.286075 -0.885191 1.300400 15 6 0 0.331028 -1.358524 1.191008 16 6 0 0.230384 -0.752945 -1.215147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075938 0.000000 3 H 3.040857 2.091348 0.000000 4 H 2.422728 2.094959 1.820147 0.000000 5 H 2.430429 2.147643 3.715492 4.229448 0.000000 6 H 3.042154 2.142936 2.555490 3.757150 1.753895 7 C 2.207980 1.505381 2.731291 3.469771 1.084030 8 C 2.074361 1.316840 1.071506 1.074177 3.336690 9 H 4.556511 3.677072 3.102835 4.455846 4.011116 10 C 3.677072 2.928381 2.835282 3.827802 3.446917 11 H 2.952773 2.763719 4.007021 4.372968 2.481329 12 H 4.011116 3.446917 4.172300 5.164294 2.488274 13 H 4.455846 3.827802 3.008978 3.536583 5.164294 14 H 3.102835 2.835282 3.122533 3.008978 4.172300 15 C 3.611374 3.029832 2.767896 3.258291 4.200829 16 C 3.079901 2.518118 3.363200 4.155145 2.181063 6 7 8 9 10 6 H 0.000000 7 C 1.083645 0.000000 8 C 2.695997 2.483231 0.000000 9 H 2.952773 3.079901 3.611374 0.000000 10 C 2.763719 2.518118 3.029832 1.075938 0.000000 11 H 3.057133 2.177522 3.641465 3.042154 2.142936 12 H 2.481329 2.181063 4.200829 2.430429 2.147643 13 H 4.372968 4.155145 3.258291 2.422728 2.094959 14 H 4.007021 3.363200 2.767896 3.040857 2.091348 15 C 3.641465 3.250087 2.796545 2.074361 1.316840 16 C 2.177522 1.574805 3.250087 2.207980 1.505381 11 12 13 14 15 11 H 0.000000 12 H 1.753895 0.000000 13 H 3.757150 4.229448 0.000000 14 H 2.555490 3.715492 1.820147 0.000000 15 C 2.695997 3.336690 1.074177 1.071506 0.000000 16 C 1.083645 1.084030 3.469771 2.731291 2.483231 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6204279 3.5399574 2.2865874 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3033019193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000124 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678398263 A.U. after 10 cycles NFock= 10 Conv=0.72D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.10D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000067195 0.000314302 -0.000292572 2 6 -0.000125913 0.003072936 -0.000531964 3 1 -0.000014768 0.000912758 0.000189442 4 1 -0.000256122 0.001597503 -0.000426395 5 1 -0.000266977 -0.000078717 0.000042886 6 1 -0.000070608 -0.000163355 0.000275389 7 6 -0.000825069 -0.000873983 0.001469325 8 6 -0.001111352 0.011844706 -0.000726111 9 1 0.000067195 -0.000314302 -0.000292572 10 6 0.000125913 -0.003072936 -0.000531964 11 1 0.000070608 0.000163355 0.000275389 12 1 0.000266977 0.000078717 0.000042886 13 1 0.000256122 -0.001597503 -0.000426395 14 1 0.000014768 -0.000912758 0.000189442 15 6 0.001111352 -0.011844706 -0.000726111 16 6 0.000825069 0.000873983 0.001469325 ------------------------------------------------------------------- Cartesian Forces: Max 0.011844706 RMS 0.002577540 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006290766 at pt 71 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 4.71327 # 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 1 0 1.239617 1.919413 -0.053023 2 6 0 0.276824 1.445244 0.024068 3 1 0 -1.287037 0.911094 1.305477 4 1 0 0.094053 1.811401 2.078217 5 1 0 0.141478 1.232904 -2.107621 6 1 0 -1.315498 0.777781 -1.244557 7 6 0 -0.232626 0.750884 -1.211455 8 6 0 -0.333634 1.386620 1.189193 9 1 0 -1.239617 -1.919413 -0.053023 10 6 0 -0.276824 -1.445244 0.024068 11 1 0 1.315498 -0.777781 -1.244557 12 1 0 -0.141478 -1.232904 -2.107621 13 1 0 -0.094053 -1.811401 2.078217 14 1 0 1.287037 -0.911094 1.305477 15 6 0 0.333634 -1.386620 1.189193 16 6 0 0.232626 -0.750884 -1.211455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075988 0.000000 3 H 3.040758 2.091168 0.000000 4 H 2.422018 2.094518 1.820738 0.000000 5 H 2.428698 2.146509 3.713954 4.225890 0.000000 6 H 3.041659 2.142523 2.553675 3.754468 1.753510 7 C 2.207923 1.506051 2.733568 3.471794 1.084164 8 C 2.074147 1.316667 1.071739 1.074113 3.334417 9 H 4.569812 3.691402 3.139991 4.498870 4.008228 10 C 3.691402 2.943033 2.866159 3.868180 3.448412 11 H 2.949638 2.762262 4.015989 4.385957 2.483155 12 H 4.008228 3.448412 4.190259 5.181168 2.481990 13 H 4.498870 3.868180 3.071208 3.627683 5.181168 14 H 3.139991 2.866159 3.153764 3.071208 4.190259 15 C 3.646060 3.062710 2.814176 3.327927 4.215188 16 C 3.080013 2.520208 3.377350 4.172104 2.178724 6 7 8 9 10 6 H 0.000000 7 C 1.083712 0.000000 8 C 2.694045 2.485452 0.000000 9 H 2.949638 3.080013 3.646060 0.000000 10 C 2.762262 2.520208 3.062710 1.075988 0.000000 11 H 3.056455 2.175914 3.650672 3.041659 2.142523 12 H 2.483155 2.178724 4.215188 2.428698 2.146509 13 H 4.385957 4.172104 3.327927 2.422018 2.094518 14 H 4.015989 3.377350 2.814176 3.040758 2.091168 15 C 3.650672 3.263844 2.852385 2.074147 1.316667 16 C 2.175914 1.572186 3.263844 2.207923 1.506051 11 12 13 14 15 11 H 0.000000 12 H 1.753510 0.000000 13 H 3.754468 4.225890 0.000000 14 H 2.553675 3.713954 1.820738 0.000000 15 C 2.694045 3.334417 1.074113 1.071739 0.000000 16 C 1.083712 1.084164 3.471794 2.733568 2.485452 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6363493 3.4711413 2.2623226 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7591279845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000121 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680116941 A.U. after 10 cycles NFock= 10 Conv=0.67D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 3.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000050613 0.000255847 -0.000267834 2 6 -0.000183274 0.002881845 -0.000530111 3 1 -0.000020845 0.000848667 0.000160925 4 1 -0.000181787 0.001353171 -0.000384617 5 1 -0.000280351 -0.000074118 0.000040907 6 1 -0.000076423 -0.000167022 0.000274764 7 6 -0.000938484 -0.000720979 0.001437824 8 6 -0.000805164 0.010380847 -0.000731860 9 1 0.000050613 -0.000255847 -0.000267834 10 6 0.000183274 -0.002881845 -0.000530110 11 1 0.000076423 0.000167022 0.000274764 12 1 0.000280351 0.000074118 0.000040907 13 1 0.000181787 -0.001353171 -0.000384618 14 1 0.000020845 -0.000848667 0.000160925 15 6 0.000805164 -0.010380847 -0.000731859 16 6 0.000938484 0.000720980 0.001437825 ------------------------------------------------------------------- Cartesian Forces: Max 0.010380847 RMS 0.002274192 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006259755 at pt 71 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.02764 # 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 1 0 1.238565 1.927431 -0.061730 2 6 0 0.276364 1.453109 0.022246 3 1 0 -1.288265 0.938398 1.310415 4 1 0 0.090266 1.855666 2.068929 5 1 0 0.131789 1.230623 -2.106693 6 1 0 -1.318635 0.772010 -1.235155 7 6 0 -0.235462 0.748893 -1.207385 8 6 0 -0.335798 1.414573 1.187174 9 1 0 -1.238565 -1.927431 -0.061730 10 6 0 -0.276364 -1.453109 0.022246 11 1 0 1.318635 -0.772010 -1.235155 12 1 0 -0.131789 -1.230623 -2.106693 13 1 0 -0.090266 -1.855666 2.068929 14 1 0 1.288265 -0.938398 1.310415 15 6 0 0.335798 -1.414573 1.187174 16 6 0 0.235462 -0.748893 -1.207385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076041 0.000000 3 H 3.040697 2.091021 0.000000 4 H 2.421457 2.094182 1.821283 0.000000 5 H 2.427420 2.145410 3.711950 4.222348 0.000000 6 H 3.041578 2.142189 2.551183 3.751838 1.753179 7 C 2.207766 1.506611 2.735620 3.473511 1.084294 8 C 2.073983 1.316543 1.071971 1.074052 3.331972 9 H 4.582154 3.705417 3.177771 4.540631 4.004129 10 C 3.705417 2.958313 2.898729 3.907854 3.449839 11 H 2.944541 2.760170 4.025089 4.396652 2.485703 12 H 4.004129 3.449839 4.209360 5.197145 2.475320 13 H 4.540631 3.907854 3.133264 3.715721 5.197145 14 H 3.177771 2.898729 3.187611 3.133264 4.209360 15 C 3.680182 3.095834 2.861685 3.395916 4.229449 16 C 3.079197 2.522396 3.392345 4.187964 2.176692 6 7 8 9 10 6 H 0.000000 7 C 1.083775 0.000000 8 C 2.691939 2.487390 0.000000 9 H 2.944541 3.079197 3.680182 0.000000 10 C 2.760170 2.522396 3.095834 1.076041 0.000000 11 H 3.056008 2.174657 3.658684 3.041578 2.142189 12 H 2.485703 2.176692 4.229449 2.427420 2.145410 13 H 4.396652 4.187964 3.395916 2.421457 2.094182 14 H 4.025089 3.392345 2.861685 3.040697 2.091021 15 C 3.658684 3.277321 2.907767 2.073983 1.316543 16 C 2.174657 1.570074 3.277321 2.207766 1.506611 11 12 13 14 15 11 H 0.000000 12 H 1.753179 0.000000 13 H 3.751838 4.222348 0.000000 14 H 2.551183 3.711950 1.821283 0.000000 15 C 2.691939 3.331972 1.074052 1.071971 0.000000 16 C 1.083775 1.084294 3.473511 2.735620 2.487390 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6539841 3.4036255 2.2384208 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2272689513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 -0.000060 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681629991 A.U. after 10 cycles NFock= 10 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 8.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 2.07D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000036675 0.000198304 -0.000243533 2 6 -0.000223318 0.002614165 -0.000514856 3 1 -0.000023895 0.000785172 0.000136233 4 1 -0.000120904 0.001146006 -0.000345317 5 1 -0.000291164 -0.000069724 0.000040751 6 1 -0.000078634 -0.000171080 0.000272352 7 6 -0.001027455 -0.000625853 0.001379362 8 6 -0.000563373 0.009086254 -0.000724992 9 1 0.000036675 -0.000198304 -0.000243533 10 6 0.000223318 -0.002614165 -0.000514856 11 1 0.000078634 0.000171080 0.000272352 12 1 0.000291164 0.000069724 0.000040751 13 1 0.000120904 -0.001146006 -0.000345317 14 1 0.000023895 -0.000785172 0.000136233 15 6 0.000563373 -0.009086254 -0.000724992 16 6 0.001027455 0.000625853 0.001379362 ------------------------------------------------------------------- Cartesian Forces: Max 0.009086254 RMS 0.002002972 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006316415 at pt 36 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.34200 # 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 1 0 1.237898 1.934354 -0.070742 2 6 0 0.275744 1.461103 0.020243 3 1 0 -1.289770 0.967057 1.315219 4 1 0 0.087834 1.898368 2.059360 5 1 0 0.120490 1.228288 -2.105766 6 1 0 -1.322392 0.765291 -1.224632 7 6 0 -0.238929 0.746882 -1.202974 8 6 0 -0.337549 1.442368 1.184961 9 1 0 -1.237898 -1.934354 -0.070742 10 6 0 -0.275744 -1.461103 0.020243 11 1 0 1.322392 -0.765291 -1.224632 12 1 0 -0.120490 -1.228288 -2.105766 13 1 0 -0.087834 -1.898368 2.059360 14 1 0 1.289770 -0.967057 1.315219 15 6 0 0.337549 -1.442368 1.184961 16 6 0 0.238929 -0.746882 -1.202974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076097 0.000000 3 H 3.040667 2.090904 0.000000 4 H 2.421008 2.093922 1.821779 0.000000 5 H 2.426613 2.144346 3.709476 4.218809 0.000000 6 H 3.041916 2.141940 2.548062 3.749294 1.752904 7 C 2.207500 1.507070 2.737525 3.474985 1.084420 8 C 2.073855 1.316453 1.072199 1.073993 3.329342 9 H 4.593088 3.718672 3.215861 4.580901 3.998605 10 C 3.718672 2.973791 2.932776 3.946674 3.451049 11 H 2.937121 2.757175 4.034261 4.404977 2.489040 12 H 3.998605 3.451049 4.229644 5.212260 2.468367 13 H 4.580901 3.946674 3.195161 3.800798 5.212260 14 H 3.215861 2.932776 3.224100 3.195161 4.229644 15 C 3.713444 3.128983 2.910406 3.462290 4.243631 16 C 3.077160 2.524444 3.408196 4.202738 2.174938 6 7 8 9 10 6 H 0.000000 7 C 1.083836 0.000000 8 C 2.689701 2.489109 0.000000 9 H 2.937121 3.077160 3.713444 0.000000 10 C 2.757175 2.524444 3.128983 1.076097 0.000000 11 H 3.055742 2.173674 3.665420 3.041916 2.141940 12 H 2.489040 2.174938 4.243631 2.426613 2.144346 13 H 4.404977 4.202738 3.462290 2.421008 2.093922 14 H 4.034261 3.408196 2.910406 3.040667 2.090904 15 C 3.665420 3.290498 2.962678 2.073855 1.316453 16 C 2.173674 1.568337 3.290498 2.207500 1.507070 11 12 13 14 15 11 H 0.000000 12 H 1.752904 0.000000 13 H 3.749294 4.218809 0.000000 14 H 2.548062 3.709476 1.821779 0.000000 15 C 2.689701 3.329342 1.073993 1.072199 0.000000 16 C 1.083836 1.084420 3.474985 2.737525 2.489109 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6731763 3.3378751 2.2150627 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7124878173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682961326 A.U. after 10 cycles NFock= 10 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 4.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 8.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-12 2.05D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025568 0.000143907 -0.000219333 2 6 -0.000251719 0.002310141 -0.000487331 3 1 -0.000024676 0.000724287 0.000114485 4 1 -0.000071948 0.000970488 -0.000309240 5 1 -0.000298146 -0.000065614 0.000042290 6 1 -0.000076956 -0.000173635 0.000267476 7 6 -0.001090526 -0.000563333 0.001301511 8 6 -0.000375548 0.007944004 -0.000709858 9 1 0.000025568 -0.000143907 -0.000219333 10 6 0.000251719 -0.002310141 -0.000487331 11 1 0.000076956 0.000173635 0.000267476 12 1 0.000298146 0.000065614 0.000042290 13 1 0.000071948 -0.000970488 -0.000309241 14 1 0.000024676 -0.000724287 0.000114485 15 6 0.000375548 -0.007944004 -0.000709857 16 6 0.001090526 0.000563333 0.001301511 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944004 RMS 0.001761194 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006528857 at pt 36 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.65637 # 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 1 0 1.237645 1.939938 -0.079990 2 6 0 0.274967 1.469040 0.018082 3 1 0 -1.291573 0.997039 1.319882 4 1 0 0.086740 1.939571 2.049536 5 1 0 0.107526 1.225924 -2.104815 6 1 0 -1.326760 0.757565 -1.212974 7 6 0 -0.243042 0.744790 -1.198260 8 6 0 -0.338920 1.469988 1.182560 9 1 0 -1.237645 -1.939938 -0.079990 10 6 0 -0.274967 -1.469040 0.018082 11 1 0 1.326760 -0.757565 -1.212974 12 1 0 -0.107526 -1.225924 -2.104815 13 1 0 -0.086740 -1.939571 2.049536 14 1 0 1.291573 -0.997039 1.319882 15 6 0 0.338920 -1.469988 1.182560 16 6 0 0.243042 -0.744790 -1.198260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076155 0.000000 3 H 3.040665 2.090817 0.000000 4 H 2.420633 2.093714 1.822226 0.000000 5 H 2.426293 2.143322 3.706536 4.215253 0.000000 6 H 3.042668 2.141781 2.544394 3.746878 1.752689 7 C 2.207111 1.507434 2.739358 3.476268 1.084541 8 C 2.073751 1.316385 1.072420 1.073938 3.326517 9 H 4.602228 3.730784 3.253979 4.619466 3.991502 10 C 3.730784 2.989104 2.968116 3.984504 3.451930 11 H 2.927135 2.753096 4.043471 4.410914 2.493219 12 H 3.991502 3.451930 4.251127 5.226541 2.461262 13 H 4.619466 3.984504 3.256945 3.883018 5.226541 14 H 3.253979 2.968116 3.263278 3.256945 4.251127 15 C 3.745576 3.161960 2.960335 3.527086 4.257737 16 C 3.073683 2.526173 3.424915 4.216444 2.173458 6 7 8 9 10 6 H 0.000000 7 C 1.083894 0.000000 8 C 2.687370 2.490665 0.000000 9 H 2.927135 3.073683 3.745576 0.000000 10 C 2.753096 2.526173 3.161960 1.076155 0.000000 11 H 3.055616 2.172916 3.670840 3.042668 2.141781 12 H 2.493219 2.173458 4.257737 2.426293 2.143322 13 H 4.410914 4.216444 3.527086 2.420633 2.093714 14 H 4.043471 3.424915 2.960335 3.040665 2.090817 15 C 3.670840 3.303366 3.017106 2.073751 1.316385 16 C 2.172916 1.566883 3.303366 2.207111 1.507434 11 12 13 14 15 11 H 0.000000 12 H 1.752689 0.000000 13 H 3.746878 4.215253 0.000000 14 H 2.544394 3.706536 1.822226 0.000000 15 C 2.687370 3.326517 1.073938 1.072420 0.000000 16 C 1.083894 1.084541 3.476268 2.739358 2.490665 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6937857 3.2742087 2.1923808 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2181400141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000073 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684132394 A.U. after 10 cycles NFock= 10 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 8.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 3.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.02D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017632 0.000094804 -0.000195174 2 6 -0.000271264 0.001999650 -0.000449194 3 1 -0.000023385 0.000666531 0.000094842 4 1 -0.000033868 0.000821902 -0.000276702 5 1 -0.000300082 -0.000062224 0.000045352 6 1 -0.000071230 -0.000173423 0.000259617 7 6 -0.001124563 -0.000518647 0.001211341 8 6 -0.000233481 0.006937804 -0.000690082 9 1 0.000017632 -0.000094804 -0.000195174 10 6 0.000271264 -0.001999651 -0.000449194 11 1 0.000071230 0.000173423 0.000259617 12 1 0.000300082 0.000062224 0.000045352 13 1 0.000033868 -0.000821902 -0.000276702 14 1 0.000023386 -0.000666531 0.000094842 15 6 0.000233481 -0.006937804 -0.000690082 16 6 0.001124563 0.000518647 0.001211341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006937804 RMS 0.001546390 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006991976 at pt 36 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.97073 # 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 1 0 1.237810 1.944024 -0.089384 2 6 0 0.274035 1.476776 0.015791 3 1 0 -1.293691 1.028296 1.324371 4 1 0 0.086923 1.979349 2.039475 5 1 0 0.092935 1.223545 -2.103807 6 1 0 -1.331690 0.748841 -1.200218 7 6 0 -0.247782 0.742576 -1.193278 8 6 0 -0.339955 1.497418 1.179970 9 1 0 -1.237810 -1.944024 -0.089384 10 6 0 -0.274035 -1.476776 0.015791 11 1 0 1.331690 -0.748841 -1.200218 12 1 0 -0.092935 -1.223545 -2.103807 13 1 0 -0.086923 -1.979349 2.039475 14 1 0 1.293691 -1.028296 1.324371 15 6 0 0.339955 -1.497418 1.179970 16 6 0 0.247782 -0.742576 -1.193278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076218 0.000000 3 H 3.040684 2.090761 0.000000 4 H 2.420295 2.093535 1.822628 0.000000 5 H 2.426465 2.142340 3.703141 4.211658 0.000000 6 H 3.043805 2.141710 2.540293 3.744626 1.752534 7 C 2.206591 1.507710 2.741189 3.477402 1.084658 8 C 2.073658 1.316329 1.072632 1.073886 3.323491 9 H 4.609297 3.741472 3.291886 4.656159 3.982748 10 C 3.741472 3.003973 3.004574 4.021242 3.452404 11 H 2.914496 2.747850 4.052701 4.414530 2.498257 12 H 3.982748 3.452404 4.273757 5.240006 2.454138 13 H 4.656159 4.021242 3.318673 3.962514 5.240006 14 H 3.291886 3.004574 3.305165 3.318673 4.273757 15 C 3.776364 3.194603 3.011458 3.590360 4.271750 16 C 3.068641 2.527461 3.442481 4.229118 2.172250 6 7 8 9 10 6 H 0.000000 7 C 1.083949 0.000000 8 C 2.684996 2.492105 0.000000 9 H 2.914496 3.068641 3.776364 0.000000 10 C 2.747850 2.527461 3.194603 1.076218 0.000000 11 H 3.055592 2.172350 3.674965 3.043805 2.141710 12 H 2.498257 2.172250 4.271750 2.426465 2.142340 13 H 4.414530 4.229118 3.590360 2.420295 2.093535 14 H 4.052701 3.442481 3.011458 3.040684 2.090761 15 C 3.674965 3.315917 3.071045 2.073658 1.316329 16 C 2.172350 1.565649 3.315917 2.206591 1.507710 11 12 13 14 15 11 H 0.000000 12 H 1.752534 0.000000 13 H 3.744626 4.211658 0.000000 14 H 2.540293 3.703141 1.822628 0.000000 15 C 2.684996 3.323491 1.073886 1.072632 0.000000 16 C 1.083949 1.084658 3.477402 2.741189 2.492105 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7157062 3.2128091 2.1704602 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7463569520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000049 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685162175 A.U. after 10 cycles NFock= 10 Conv=0.48D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.00D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013051 0.000052721 -0.000171133 2 6 -0.000283010 0.001703808 -0.000402168 3 1 -0.000020119 0.000611634 0.000076679 4 1 -0.000005863 0.000696230 -0.000247785 5 1 -0.000296021 -0.000059819 0.000049601 6 1 -0.000061688 -0.000169606 0.000248438 7 6 -0.001126851 -0.000482201 0.001114532 8 6 -0.000130573 0.006052214 -0.000668164 9 1 0.000013051 -0.000052721 -0.000171133 10 6 0.000283010 -0.001703808 -0.000402168 11 1 0.000061688 0.000169606 0.000248438 12 1 0.000296021 0.000059819 0.000049600 13 1 0.000005863 -0.000696230 -0.000247785 14 1 0.000020120 -0.000611634 0.000076679 15 6 0.000130572 -0.006052214 -0.000668163 16 6 0.001126851 0.000482201 0.001114532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052214 RMS 0.001355987 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007817258 at pt 72 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.28510 # 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 1 0 1.238374 1.946555 -0.098812 2 6 0 0.272954 1.484215 0.013410 3 1 0 -1.296134 1.060753 1.328630 4 1 0 0.088257 2.017808 2.029187 5 1 0 0.076865 1.221141 -2.102702 6 1 0 -1.337088 0.739199 -1.186460 7 6 0 -0.253089 0.740223 -1.188060 8 6 0 -0.340712 1.524649 1.177183 9 1 0 -1.238374 -1.946555 -0.098812 10 6 0 -0.272954 -1.484215 0.013410 11 1 0 1.337088 -0.739199 -1.186460 12 1 0 -0.076865 -1.221141 -2.102702 13 1 0 -0.088257 -2.017808 2.029187 14 1 0 1.296134 -1.060753 1.328630 15 6 0 0.340712 -1.524649 1.177183 16 6 0 0.253089 -0.740223 -1.188060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076284 0.000000 3 H 3.040718 2.090733 0.000000 4 H 2.419964 2.093369 1.822985 0.000000 5 H 2.427118 2.141398 3.699309 4.208006 0.000000 6 H 3.045273 2.141722 2.535893 3.742571 1.752435 7 C 2.205937 1.507904 2.743065 3.478422 1.084769 8 C 2.073567 1.316278 1.072832 1.073840 3.320261 9 H 4.614172 3.750585 3.329388 4.690896 3.972370 10 C 3.750585 3.018211 3.041967 4.056846 3.452427 11 H 2.899310 2.741467 4.061941 4.416000 2.504115 12 H 3.972370 3.452427 4.297405 5.252672 2.447116 13 H 4.690896 4.056846 3.380427 4.039475 5.252672 14 H 3.329388 3.041967 3.349723 3.380427 4.297405 15 C 3.805682 3.226798 3.063740 3.652211 4.285630 16 C 3.062029 2.528250 3.460828 4.240823 2.171307 6 7 8 9 10 6 H 0.000000 7 C 1.084000 0.000000 8 C 2.682630 2.493466 0.000000 9 H 2.899310 3.062029 3.805682 0.000000 10 C 2.741467 2.528250 3.226798 1.076284 0.000000 11 H 3.055630 2.171947 3.677883 3.045273 2.141722 12 H 2.504115 2.171307 4.285630 2.427118 2.141398 13 H 4.416000 4.240823 3.652211 2.419964 2.093369 14 H 4.061941 3.460828 3.063740 3.040718 2.090733 15 C 3.677883 3.328155 3.124509 2.073567 1.316278 16 C 2.171947 1.564588 3.328155 2.205937 1.507904 11 12 13 14 15 11 H 0.000000 12 H 1.752435 0.000000 13 H 3.742571 4.208006 0.000000 14 H 2.535893 3.699309 1.822985 0.000000 15 C 2.682630 3.320261 1.073840 1.072832 0.000000 16 C 1.084000 1.084769 3.478422 2.743065 2.493466 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7388757 3.1537216 2.1493321 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2979541826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686067097 A.U. after 9 cycles NFock= 9 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 1.99D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011643 0.000018764 -0.000147350 2 6 -0.000287248 0.001436153 -0.000347946 3 1 -0.000015160 0.000558997 0.000059608 4 1 0.000012895 0.000589978 -0.000222354 5 1 -0.000285391 -0.000058336 0.000054486 6 1 -0.000049072 -0.000161746 0.000233808 7 6 -0.001096246 -0.000447552 0.001015245 8 6 -0.000061230 0.005272594 -0.000645496 9 1 0.000011643 -0.000018764 -0.000147350 10 6 0.000287248 -0.001436153 -0.000347946 11 1 0.000049072 0.000161746 0.000233808 12 1 0.000285391 0.000058336 0.000054485 13 1 -0.000012895 -0.000589978 -0.000222355 14 1 0.000015160 -0.000558997 0.000059608 15 6 0.000061230 -0.005272594 -0.000645496 16 6 0.001096246 0.000447552 0.001015245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005272594 RMS 0.001187202 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009088979 at pt 72 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.59948 # 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 1 0 1.239291 1.947583 -0.108148 2 6 0 0.271736 1.491315 0.010984 3 1 0 -1.298908 1.094304 1.332579 4 1 0 0.090549 2.055093 2.018676 5 1 0 0.059574 1.218692 -2.101452 6 1 0 -1.342817 0.728800 -1.171852 7 6 0 -0.258861 0.737735 -1.182633 8 6 0 -0.341267 1.551692 1.174186 9 1 0 -1.239291 -1.947583 -0.108148 10 6 0 -0.271736 -1.491315 0.010984 11 1 0 1.342817 -0.728800 -1.171852 12 1 0 -0.059574 -1.218692 -2.101452 13 1 0 -0.090549 -2.055093 2.018676 14 1 0 1.298908 -1.094304 1.332579 15 6 0 0.341267 -1.551692 1.174186 16 6 0 0.258861 -0.737735 -1.182633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076353 0.000000 3 H 3.040762 2.090731 0.000000 4 H 2.419618 2.093204 1.823302 0.000000 5 H 2.428225 2.140496 3.695066 4.204282 0.000000 6 H 3.046996 2.141801 2.531343 3.740730 1.752384 7 C 2.205155 1.508024 2.745020 3.479354 1.084872 8 C 2.073469 1.316228 1.073018 1.073798 3.316830 9 H 4.616891 3.758113 3.366352 4.723692 3.960505 10 C 3.758113 3.031739 3.080117 4.091343 3.451997 11 H 2.881876 2.734086 4.071191 4.415621 2.510696 12 H 3.960505 3.451997 4.321860 5.264566 2.440294 13 H 4.723692 4.091343 3.442319 4.114173 5.264566 14 H 3.366352 3.080117 3.396859 3.442319 4.321860 15 C 3.833503 3.258491 3.117139 3.712804 4.299323 16 C 3.053964 2.528547 3.479843 4.251659 2.170610 6 7 8 9 10 6 H 0.000000 7 C 1.084047 0.000000 8 C 2.680326 2.494777 0.000000 9 H 2.881876 3.053964 3.833503 0.000000 10 C 2.734086 2.528547 3.258491 1.076353 0.000000 11 H 3.055688 2.171684 3.679765 3.046996 2.141801 12 H 2.510696 2.170610 4.299323 2.428225 2.140496 13 H 4.415621 4.251659 3.712804 2.419618 2.093204 14 H 4.071191 3.479843 3.117139 3.040762 2.090731 15 C 3.679765 3.340093 3.177552 2.073469 1.316228 16 C 2.171684 1.563665 3.340093 2.205155 1.508024 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 H 3.740730 4.204282 0.000000 14 H 2.531343 3.695066 1.823302 0.000000 15 C 2.680326 3.316830 1.073798 1.073018 0.000000 16 C 1.084047 1.084872 3.479354 2.745020 2.494777 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7632808 3.0968544 2.1289687 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8723091251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686861018 A.U. after 9 cycles NFock= 9 Conv=0.62D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 8.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 2.01D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012782 -0.000006764 -0.000123977 2 6 -0.000284115 0.001203609 -0.000288137 3 1 -0.000009103 0.000508083 0.000043415 4 1 0.000023467 0.000499981 -0.000200025 5 1 -0.000268110 -0.000057415 0.000059247 6 1 -0.000034593 -0.000149848 0.000215837 7 6 -0.001033916 -0.000410508 0.000916340 8 6 -0.000020400 0.004585061 -0.000622700 9 1 0.000012782 0.000006764 -0.000123977 10 6 0.000284115 -0.001203609 -0.000288137 11 1 0.000034593 0.000149848 0.000215837 12 1 0.000268110 0.000057415 0.000059247 13 1 -0.000023467 -0.000499981 -0.000200025 14 1 0.000009103 -0.000508083 0.000043415 15 6 0.000020400 -0.004585061 -0.000622700 16 6 0.001033916 0.000410508 0.000916340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585061 RMS 0.001037138 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010830890 at pt 72 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 6.91386 # 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 1 0 1.240508 1.947250 -0.117244 2 6 0 0.270403 1.498078 0.008568 3 1 0 -1.302023 1.128838 1.336115 4 1 0 0.093540 2.091388 2.007940 5 1 0 0.041419 1.216165 -2.100008 6 1 0 -1.348714 0.717872 -1.156596 7 6 0 -0.264956 0.735137 -1.177023 8 6 0 -0.341716 1.578579 1.170957 9 1 0 -1.240508 -1.947250 -0.117244 10 6 0 -0.270403 -1.498078 0.008568 11 1 0 1.348714 -0.717872 -1.156596 12 1 0 -0.041419 -1.216165 -2.100008 13 1 0 -0.093540 -2.091388 2.007940 14 1 0 1.302023 -1.128838 1.336115 15 6 0 0.341716 -1.578579 1.170957 16 6 0 0.264956 -0.735137 -1.177023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076423 0.000000 3 H 3.040809 2.090752 0.000000 4 H 2.419240 2.093033 1.823582 0.000000 5 H 2.429743 2.139627 3.690448 4.200473 0.000000 6 H 3.048884 2.141931 2.526792 3.739108 1.752368 7 C 2.204262 1.508083 2.747065 3.480219 1.084968 8 C 2.073358 1.316176 1.073189 1.073761 3.313209 9 H 4.617637 3.764169 3.402698 4.754649 3.947389 10 C 3.764169 3.044573 3.118863 4.124829 3.451151 11 H 2.862662 2.725948 4.080484 4.413807 2.517845 12 H 3.947389 3.451151 4.346849 5.275733 2.433740 13 H 4.754649 4.124829 3.504516 4.186957 5.275733 14 H 3.402698 3.118863 3.446470 3.504516 4.346849 15 C 3.859891 3.289689 3.171634 3.772371 4.312770 16 C 3.044673 2.528419 3.499383 4.261762 2.170127 6 7 8 9 10 6 H 0.000000 7 C 1.084088 0.000000 8 C 2.678127 2.496056 0.000000 9 H 2.862662 3.044673 3.859891 0.000000 10 C 2.725948 2.528419 3.289689 1.076423 0.000000 11 H 3.055729 2.171539 3.680862 3.048884 2.141931 12 H 2.517845 2.170127 4.312770 2.429743 2.139627 13 H 4.413807 4.261762 3.772371 2.419240 2.093033 14 H 4.080484 3.499383 3.171634 3.040809 2.090752 15 C 3.680862 3.351767 3.230282 2.073358 1.316176 16 C 2.171539 1.562853 3.351767 2.204262 1.508083 11 12 13 14 15 11 H 0.000000 12 H 1.752368 0.000000 13 H 3.739108 4.200473 0.000000 14 H 2.526792 3.690448 1.823582 0.000000 15 C 2.678127 3.313209 1.073761 1.073189 0.000000 16 C 1.084088 1.084968 3.480219 2.747065 2.496056 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7889547 3.0419947 2.1092868 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4673975536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687555389 A.U. after 9 cycles NFock= 9 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015551 -0.000024273 -0.000101157 2 6 -0.000273856 0.001007358 -0.000224339 3 1 -0.000002727 0.000458480 0.000028018 4 1 0.000027164 0.000423499 -0.000180229 5 1 -0.000244690 -0.000056464 0.000063069 6 1 -0.000019763 -0.000134346 0.000194958 7 6 -0.000943487 -0.000368968 0.000819625 8 6 -0.000003257 0.003976579 -0.000599946 9 1 0.000015551 0.000024273 -0.000101157 10 6 0.000273856 -0.001007358 -0.000224339 11 1 0.000019763 0.000134346 0.000194958 12 1 0.000244690 0.000056464 0.000063069 13 1 -0.000027164 -0.000423499 -0.000180229 14 1 0.000002727 -0.000458480 0.000028018 15 6 0.000003257 -0.003976579 -0.000599946 16 6 0.000943487 0.000368968 0.000819625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976579 RMS 0.000902991 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012996690 at pt 72 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.22825 # 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 1 0 1.241976 1.945754 -0.125933 2 6 0 0.268987 1.504545 0.006224 3 1 0 -1.305516 1.164248 1.339100 4 1 0 0.096921 2.126906 1.996975 5 1 0 0.022838 1.213532 -2.098323 6 1 0 -1.354597 0.706701 -1.140931 7 6 0 -0.271204 0.732473 -1.171248 8 6 0 -0.342176 1.605367 1.167469 9 1 0 -1.241976 -1.945754 -0.125933 10 6 0 -0.268987 -1.504545 0.006224 11 1 0 1.354597 -0.706701 -1.140931 12 1 0 -0.022838 -1.213532 -2.098323 13 1 0 -0.096921 -2.126906 1.996975 14 1 0 1.305516 -1.164248 1.339100 15 6 0 0.342176 -1.605367 1.167469 16 6 0 0.271204 -0.732473 -1.171248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076494 0.000000 3 H 3.040854 2.090794 0.000000 4 H 2.418824 2.092852 1.823825 0.000000 5 H 2.431619 2.138784 3.685490 4.196571 0.000000 6 H 3.050847 2.142089 2.522363 3.737692 1.752371 7 C 2.203282 1.508092 2.749197 3.481034 1.085056 8 C 2.073232 1.316121 1.073344 1.073727 3.309406 9 H 4.616693 3.768957 3.438383 4.783925 3.933340 10 C 3.768957 3.056801 3.158070 4.157453 3.449960 11 H 2.842256 2.717374 4.089891 4.411069 2.525366 12 H 3.933340 3.449960 4.372069 5.286240 2.427493 13 H 4.783925 4.157453 3.567240 4.258227 5.286240 14 H 3.438383 3.158070 3.498484 3.567240 4.372069 15 C 3.884969 3.320451 3.227246 3.831200 4.325918 16 C 3.034465 2.527982 3.519297 4.271307 2.169813 6 7 8 9 10 6 H 0.000000 7 C 1.084123 0.000000 8 C 2.676062 2.497314 0.000000 9 H 2.842256 3.034465 3.884969 0.000000 10 C 2.717374 2.527982 3.320451 1.076494 0.000000 11 H 3.055721 2.171490 3.681495 3.050847 2.142089 12 H 2.525366 2.169813 4.325918 2.431619 2.138784 13 H 4.411069 4.271307 3.831200 2.418824 2.092852 14 H 4.089891 3.519297 3.227246 3.040854 2.090794 15 C 3.681495 3.363232 3.282857 2.073232 1.316121 16 C 2.171490 1.562137 3.363232 2.203282 1.508092 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 H 3.737692 4.196571 0.000000 14 H 2.522363 3.685490 1.823825 0.000000 15 C 2.676062 3.309406 1.073727 1.073344 0.000000 16 C 1.084123 1.085056 3.481034 2.749197 2.497314 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8159710 2.9888435 2.0901615 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0800782743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000028 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688159653 A.U. after 9 cycles NFock= 9 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018920 -0.000034931 -0.000079008 2 6 -0.000257062 0.000844284 -0.000158042 3 1 0.000003156 0.000410169 0.000013363 4 1 0.000025537 0.000358047 -0.000162296 5 1 -0.000216234 -0.000054846 0.000065187 6 1 -0.000006118 -0.000116093 0.000171889 7 6 -0.000831000 -0.000322507 0.000726203 8 6 -0.000005022 0.003435304 -0.000577295 9 1 0.000018920 0.000034931 -0.000079008 10 6 0.000257062 -0.000844284 -0.000158042 11 1 0.000006118 0.000116093 0.000171889 12 1 0.000216233 0.000054846 0.000065187 13 1 -0.000025537 -0.000358047 -0.000162296 14 1 -0.000003156 -0.000410169 0.000013363 15 6 0.000005022 -0.003435304 -0.000577295 16 6 0.000831000 0.000322507 0.000726203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435304 RMS 0.000782329 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015511202 at pt 72 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 7.54265 # 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 1 0 1.243677 1.943289 -0.134011 2 6 0 0.267531 1.510768 0.004026 3 1 0 -1.309465 1.200468 1.341363 4 1 0 0.100341 2.161860 1.985783 5 1 0 0.004320 1.210776 -2.096355 6 1 0 -1.360285 0.695610 -1.125122 7 6 0 -0.277419 0.729803 -1.165329 8 6 0 -0.342787 1.632129 1.163684 9 1 0 -1.243677 -1.943289 -0.134011 10 6 0 -0.267531 -1.510768 0.004026 11 1 0 1.360285 -0.695610 -1.125122 12 1 0 -0.004320 -1.210776 -2.096355 13 1 0 -0.100341 -2.161860 1.985783 14 1 0 1.309465 -1.200468 1.341363 15 6 0 0.342787 -1.632129 1.163684 16 6 0 0.277419 -0.729803 -1.165329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076564 0.000000 3 H 3.040895 2.090855 0.000000 4 H 2.418371 2.092662 1.824035 0.000000 5 H 2.433799 2.137961 3.680223 4.192569 0.000000 6 H 3.052806 2.142252 2.518137 3.736448 1.752380 7 C 2.202248 1.508068 2.751390 3.481809 1.085137 8 C 2.073090 1.316063 1.073483 1.073697 3.305431 9 H 4.614371 3.772707 3.473365 4.811669 3.918726 10 C 3.772707 3.068546 3.197639 4.189378 3.448523 11 H 2.821291 2.708725 4.099539 4.407984 2.533030 12 H 3.918726 3.448523 4.397204 5.296176 2.421567 13 H 4.811669 4.189378 3.630773 4.328375 5.296176 14 H 3.473365 3.197639 3.552927 3.630773 4.397204 15 C 3.908865 3.350861 3.284069 3.889599 4.338723 16 C 3.023688 2.527380 3.539442 4.280488 2.169617 6 7 8 9 10 6 H 0.000000 7 C 1.084152 0.000000 8 C 2.674135 2.498552 0.000000 9 H 2.821291 3.023688 3.908865 0.000000 10 C 2.708725 2.527380 3.350861 1.076564 0.000000 11 H 3.055649 2.171518 3.682045 3.052806 2.142252 12 H 2.533030 2.169617 4.338723 2.433799 2.137961 13 H 4.407984 4.280488 3.889599 2.418371 2.092662 14 H 4.099539 3.539442 3.284069 3.040895 2.090855 15 C 3.682045 3.374563 3.335474 2.073090 1.316063 16 C 2.171518 1.561504 3.374563 2.202248 1.508068 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 H 3.736448 4.192569 0.000000 14 H 2.518137 3.680223 1.824035 0.000000 15 C 2.674135 3.305431 1.073697 1.073483 0.000000 16 C 1.084152 1.085137 3.481809 2.751390 2.498552 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8444278 2.9370689 2.0714499 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7066192360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000031 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688681802 A.U. after 9 cycles NFock= 9 Conv=0.52D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022053 -0.000040449 -0.000057604 2 6 -0.000234742 0.000708396 -0.000090579 3 1 0.000007983 0.000363515 -0.000000614 4 1 0.000020266 0.000301526 -0.000145550 5 1 -0.000184337 -0.000052006 0.000065042 6 1 0.000005032 -0.000096246 0.000147565 7 6 -0.000704245 -0.000272215 0.000636684 8 6 -0.000020914 0.002951027 -0.000554944 9 1 0.000022053 0.000040449 -0.000057604 10 6 0.000234742 -0.000708396 -0.000090579 11 1 -0.000005032 0.000096246 0.000147565 12 1 0.000184337 0.000052006 0.000065042 13 1 -0.000020266 -0.000301526 -0.000145550 14 1 -0.000007983 -0.000363515 -0.000000614 15 6 0.000020913 -0.002951027 -0.000554944 16 6 0.000704245 0.000272215 0.000636684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951027 RMS 0.000673290 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018314078 at pt 72 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 7.85705 # 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 1 0 1.245643 1.939981 -0.141223 2 6 0 0.266094 1.516792 0.002059 3 1 0 -1.314012 1.237485 1.342672 4 1 0 0.103427 2.196423 1.974381 5 1 0 -0.013616 1.207906 -2.094071 6 1 0 -1.365607 0.684945 -1.109453 7 6 0 -0.283403 0.727199 -1.159288 8 6 0 -0.343714 1.658941 1.159555 9 1 0 -1.245643 -1.939981 -0.141223 10 6 0 -0.266094 -1.516792 0.002059 11 1 0 1.365607 -0.684945 -1.109453 12 1 0 0.013616 -1.207906 -2.094071 13 1 0 -0.103427 -2.196423 1.974381 14 1 0 1.314012 -1.237485 1.342672 15 6 0 0.343714 -1.658941 1.159555 16 6 0 0.283403 -0.727199 -1.159288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076631 0.000000 3 H 3.040934 2.090930 0.000000 4 H 2.417892 2.092466 1.824213 0.000000 5 H 2.436243 2.137150 3.674657 4.188457 0.000000 6 H 3.054702 2.142400 2.514136 3.735326 1.752381 7 C 2.201199 1.508023 2.753607 3.482548 1.085211 8 C 2.072936 1.316005 1.073609 1.073669 3.301285 9 H 4.610922 3.775600 3.507550 4.837934 3.903933 10 C 3.775600 3.079911 3.237501 4.220730 3.446953 11 H 2.800374 2.700377 4.109624 4.405158 2.540593 12 H 3.903933 3.446953 4.421960 5.305641 2.415965 13 H 4.837934 4.220730 3.695443 4.397714 5.305641 14 H 3.507550 3.237501 3.609985 3.695443 4.421960 15 C 3.931633 3.380991 3.342285 3.947849 4.351158 16 C 3.012675 2.526761 3.559708 4.289504 2.169486 6 7 8 9 10 6 H 0.000000 7 C 1.084174 0.000000 8 C 2.672327 2.499763 0.000000 9 H 2.800374 3.012675 3.931633 0.000000 10 C 2.700377 2.526761 3.380991 1.076631 0.000000 11 H 3.055507 2.171605 3.682931 3.054702 2.142400 12 H 2.540593 2.169486 4.351158 2.436243 2.137150 13 H 4.405158 4.289504 3.947849 2.417892 2.092466 14 H 4.109624 3.559708 3.342285 3.040934 2.090930 15 C 3.682931 3.385849 3.388347 2.072936 1.316005 16 C 2.171605 1.560943 3.385849 2.201199 1.508023 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 H 3.735326 4.188457 0.000000 14 H 2.514136 3.674657 1.824213 0.000000 15 C 2.672327 3.301285 1.073669 1.073609 0.000000 16 C 1.084174 1.085211 3.482548 2.753607 2.499763 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8744253 2.8863673 2.0530215 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3433822450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000026 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689128986 A.U. after 9 cycles NFock= 9 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 8.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024587 -0.000042811 -0.000036945 2 6 -0.000208395 0.000592637 -0.000023030 3 1 0.000011640 0.000319220 -0.000014017 4 1 0.000013040 0.000252287 -0.000129372 5 1 -0.000150881 -0.000047589 0.000062362 6 1 0.000012795 -0.000076114 0.000123005 7 6 -0.000571855 -0.000220242 0.000551403 8 6 -0.000046131 0.002515600 -0.000533406 9 1 0.000024587 0.000042811 -0.000036945 10 6 0.000208395 -0.000592637 -0.000023029 11 1 -0.000012795 0.000076114 0.000123005 12 1 0.000150881 0.000047589 0.000062362 13 1 -0.000013040 -0.000252287 -0.000129372 14 1 -0.000011639 -0.000319220 -0.000014017 15 6 0.000046131 -0.002515600 -0.000533406 16 6 0.000571855 0.000220242 0.000551403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515600 RMS 0.000574682 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021424186 at pt 36 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 8.17143 # 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 1 0 1.247972 1.935821 -0.147240 2 6 0 0.264747 1.522617 0.000430 3 1 0 -1.319384 1.275364 1.342728 4 1 0 0.105795 2.230690 1.962818 5 1 0 -0.030430 1.204964 -2.091447 6 1 0 -1.370409 0.675063 -1.094226 7 6 0 -0.288960 0.724741 -1.153160 8 6 0 -0.345148 1.685868 1.155028 9 1 0 -1.247972 -1.935821 -0.147240 10 6 0 -0.264747 -1.522617 0.000430 11 1 0 1.370409 -0.675063 -1.094226 12 1 0 0.030430 -1.204964 -2.091447 13 1 0 -0.105795 -2.230690 1.962818 14 1 0 1.319384 -1.275364 1.342728 15 6 0 0.345148 -1.685868 1.155028 16 6 0 0.288960 -0.724741 -1.153160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076697 0.000000 3 H 3.040974 2.091020 0.000000 4 H 2.417408 2.092271 1.824361 0.000000 5 H 2.438934 2.136348 3.668775 4.184224 0.000000 6 H 3.056503 2.142511 2.510321 3.734257 1.752366 7 C 2.200170 1.507968 2.755796 3.483250 1.085281 8 C 2.072778 1.315947 1.073722 1.073642 3.296955 9 H 4.606446 3.777687 3.540736 4.862596 3.889328 10 C 3.777687 3.090925 3.277609 4.251539 3.445367 11 H 2.780015 2.692686 4.120424 4.403199 2.547802 12 H 3.889328 3.445367 4.446074 5.314740 2.410696 13 H 4.862596 4.251539 3.761611 4.466395 5.314740 14 H 3.540736 3.277609 3.670055 3.761611 4.446074 15 C 3.953178 3.410855 3.402174 4.006150 4.363205 16 C 3.001694 2.526257 3.580034 4.298539 2.169367 6 7 8 9 10 6 H 0.000000 7 C 1.084192 0.000000 8 C 2.670586 2.500930 0.000000 9 H 2.780015 3.001694 3.953178 0.000000 10 C 2.692686 2.526257 3.410855 1.076697 0.000000 11 H 3.055310 2.171734 3.684599 3.056503 2.142511 12 H 2.547802 2.169367 4.363205 2.438934 2.136348 13 H 4.403199 4.298539 4.006150 2.417408 2.092271 14 H 4.120424 3.580034 3.402174 3.040974 2.091020 15 C 3.684599 3.397184 3.441672 2.072778 1.315947 16 C 2.171734 1.560446 3.397184 2.200170 1.507968 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 H 3.734257 4.184224 0.000000 14 H 2.510321 3.668775 1.824361 0.000000 15 C 2.670586 3.296955 1.073642 1.073722 0.000000 16 C 1.084192 1.085281 3.483250 2.755796 2.500930 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9060357 2.8365248 2.0347888 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9875403835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000013 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689508060 A.U. after 9 cycles NFock= 9 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.01D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026809 -0.000043922 -0.000016967 2 6 -0.000180077 0.000490668 0.000043945 3 1 0.000014721 0.000278218 -0.000027039 4 1 0.000005401 0.000209185 -0.000113313 5 1 -0.000117749 -0.000041500 0.000057143 6 1 0.000016770 -0.000056971 0.000099166 7 6 -0.000442144 -0.000169363 0.000470649 8 6 -0.000075988 0.002123196 -0.000513584 9 1 0.000026809 0.000043922 -0.000016967 10 6 0.000180077 -0.000490668 0.000043945 11 1 -0.000016770 0.000056971 0.000099166 12 1 0.000117749 0.000041500 0.000057143 13 1 -0.000005401 -0.000209185 -0.000113313 14 1 -0.000014721 -0.000278218 -0.000027039 15 6 0.000075987 -0.002123196 -0.000513584 16 6 0.000442144 0.000169363 0.000470649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123196 RMS 0.000485988 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025045353 at pt 48 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.48580 # 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 1 0 1.250837 1.930614 -0.151630 2 6 0 0.263574 1.528181 -0.000729 3 1 0 -1.325893 1.314249 1.341146 4 1 0 0.107059 2.264637 1.951180 5 1 0 -0.045567 1.202037 -2.088469 6 1 0 -1.374555 0.666319 -1.079775 7 6 0 -0.293894 0.722513 -1.146996 8 6 0 -0.347307 1.712939 1.150038 9 1 0 -1.250837 -1.930614 -0.151630 10 6 0 -0.263574 -1.528181 -0.000729 11 1 0 1.374555 -0.666319 -1.079775 12 1 0 0.045567 -1.202037 -2.088469 13 1 0 -0.107059 -2.264637 1.951180 14 1 0 1.325893 -1.314249 1.341146 15 6 0 0.347307 -1.712939 1.150038 16 6 0 0.293894 -0.722513 -1.146996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076760 0.000000 3 H 3.041023 2.091124 0.000000 4 H 2.416942 2.092084 1.824481 0.000000 5 H 2.441892 2.135555 3.662524 4.179854 0.000000 6 H 3.058199 2.142571 2.506600 3.733161 1.752331 7 C 2.199194 1.507912 2.757901 3.483906 1.085348 8 C 2.072628 1.315894 1.073827 1.073614 3.292415 9 H 4.600811 3.778819 3.572555 4.885266 3.875245 10 C 3.778819 3.101489 3.317915 4.281681 3.443875 11 H 2.760584 2.685973 4.132303 4.402697 2.554401 12 H 3.875245 3.443875 4.469324 5.323568 2.405800 13 H 4.885266 4.281681 3.829638 4.534333 5.323568 14 H 3.572555 3.317915 3.733761 3.829638 4.469324 15 C 3.973183 3.440369 3.464100 4.064562 4.374856 16 C 2.990916 2.525960 3.600411 4.307745 2.169216 6 7 8 9 10 6 H 0.000000 7 C 1.084207 0.000000 8 C 2.668843 2.502031 0.000000 9 H 2.760584 2.990916 3.973183 0.000000 10 C 2.685973 2.525960 3.440369 1.076760 0.000000 11 H 3.055082 2.171888 3.687512 3.058199 2.142571 12 H 2.554401 2.169216 4.374856 2.441892 2.135555 13 H 4.402697 4.307745 4.064562 2.416942 2.092084 14 H 4.132303 3.600411 3.464100 3.041023 2.091124 15 C 3.687512 3.408656 3.495588 2.072628 1.315894 16 C 2.171888 1.559999 3.408656 2.199194 1.507912 11 12 13 14 15 11 H 0.000000 12 H 1.752331 0.000000 13 H 3.733161 4.179854 0.000000 14 H 2.506600 3.662524 1.824481 0.000000 15 C 2.668843 3.292415 1.073614 1.073827 0.000000 16 C 1.084207 1.085348 3.483906 2.757901 2.502031 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9392653 2.7874713 2.0167339 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6377218956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689826002 A.U. after 9 cycles NFock= 9 Conv=0.94D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-12 1.99D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029871 -0.000045334 0.000002509 2 6 -0.000152171 0.000398458 0.000110091 3 1 0.000018652 0.000241512 -0.000039977 4 1 -0.000001388 0.000171637 -0.000097053 5 1 -0.000086583 -0.000033921 0.000049636 6 1 0.000017067 -0.000039875 0.000076842 7 6 -0.000322117 -0.000122318 0.000394829 8 6 -0.000106104 0.001770302 -0.000496876 9 1 0.000029871 0.000045334 0.000002509 10 6 0.000152171 -0.000398458 0.000110091 11 1 -0.000017067 0.000039875 0.000076842 12 1 0.000086583 0.000033921 0.000049635 13 1 0.000001388 -0.000171637 -0.000097053 14 1 -0.000018652 -0.000241512 -0.000039977 15 6 0.000106104 -0.001770302 -0.000496876 16 6 0.000322117 0.000122318 0.000394830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770302 RMS 0.000407317 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029779154 at pt 96 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.80013 # 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 1 0 1.254474 1.923961 -0.153843 2 6 0 0.262667 1.533337 -0.001256 3 1 0 -1.333928 1.354343 1.337452 4 1 0 0.106843 2.298089 1.939611 5 1 0 -0.058446 1.199258 -2.085138 6 1 0 -1.377925 0.659071 -1.066487 7 6 0 -0.298010 0.720602 -1.140878 8 6 0 -0.350429 1.740128 1.144520 9 1 0 -1.254474 -1.923961 -0.153843 10 6 0 -0.262667 -1.533337 -0.001256 11 1 0 1.377925 -0.659071 -1.066487 12 1 0 0.058446 -1.199258 -2.085138 13 1 0 -0.106843 -2.298089 1.939611 14 1 0 1.333928 -1.354343 1.337452 15 6 0 0.350429 -1.740128 1.144520 16 6 0 0.298010 -0.720602 -1.140878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076825 0.000000 3 H 3.041093 2.091241 0.000000 4 H 2.416522 2.091911 1.824574 0.000000 5 H 2.445169 2.134780 3.655821 4.175327 0.000000 6 H 3.059802 2.142568 2.502850 3.731962 1.752278 7 C 2.198298 1.507857 2.759868 3.484506 1.085416 8 C 2.072499 1.315846 1.073929 1.073586 3.287626 9 H 4.593618 3.778612 3.602437 4.905246 3.861979 10 C 3.778612 3.111344 3.358338 4.310838 3.442578 11 H 2.742301 2.680517 4.145709 4.404211 2.560117 12 H 3.861979 3.442578 4.491515 5.332203 2.401363 13 H 4.905246 4.310838 3.899820 4.601143 5.332203 14 H 3.602437 3.358338 3.801899 3.899820 4.491515 15 C 3.991064 3.469305 3.528460 4.122948 4.386098 16 C 2.980399 2.525912 3.620876 4.317228 2.168998 6 7 8 9 10 6 H 0.000000 7 C 1.084222 0.000000 8 C 2.667017 2.503043 0.000000 9 H 2.742301 2.980399 3.991064 0.000000 10 C 2.680517 2.525912 3.469305 1.076825 0.000000 11 H 3.054866 2.172047 3.692142 3.059802 2.142568 12 H 2.560117 2.168998 4.386098 2.445169 2.134780 13 H 4.404211 4.317228 4.122948 2.416522 2.091911 14 H 4.145709 3.620876 3.528460 3.041093 2.091241 15 C 3.692142 3.420338 3.550124 2.072499 1.315846 16 C 2.172047 1.559587 3.420338 2.198298 1.507857 11 12 13 14 15 11 H 0.000000 12 H 1.752278 0.000000 13 H 3.731962 4.175327 0.000000 14 H 2.502850 3.655821 1.824574 0.000000 15 C 2.667017 3.287626 1.073586 1.073929 0.000000 16 C 1.084222 1.085416 3.484506 2.759868 2.503043 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9740088 2.7393235 1.9989281 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2944745108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690090195 A.U. after 10 cycles NFock= 10 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 1.99D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000035893 -0.000048082 0.000021739 2 6 -0.000127060 0.000315160 0.000175418 3 1 0.000025843 0.000210070 -0.000053258 4 1 -0.000006524 0.000139521 -0.000080487 5 1 -0.000058638 -0.000025321 0.000040331 6 1 0.000014303 -0.000025523 0.000056637 7 6 -0.000216753 -0.000081371 0.000324620 8 6 -0.000132759 0.001455468 -0.000485000 9 1 0.000035893 0.000048082 0.000021739 10 6 0.000127060 -0.000315160 0.000175418 11 1 -0.000014303 0.000025523 0.000056637 12 1 0.000058638 0.000025321 0.000040331 13 1 0.000006525 -0.000139521 -0.000080487 14 1 -0.000025843 -0.000210070 -0.000053258 15 6 0.000132759 -0.001455468 -0.000485000 16 6 0.000216754 0.000081371 0.000324620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455468 RMS 0.000339357 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037025158 at pt 144 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 9.11440 # 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 1 0 1.259135 1.915304 -0.153232 2 6 0 0.262116 1.537858 -0.000961 3 1 0 -1.343894 1.395832 1.331112 4 1 0 0.104798 2.330697 1.928315 5 1 0 -0.068454 1.196804 -2.081470 6 1 0 -1.380410 0.653670 -1.054814 7 6 0 -0.301114 0.719094 -1.134926 8 6 0 -0.354746 1.767314 1.138414 9 1 0 -1.259135 -1.915304 -0.153232 10 6 0 -0.262116 -1.537858 -0.000961 11 1 0 1.380410 -0.653670 -1.054814 12 1 0 0.068454 -1.196804 -2.081470 13 1 0 -0.104798 -2.330697 1.928315 14 1 0 1.343894 -1.395832 1.331112 15 6 0 0.354746 -1.767314 1.138414 16 6 0 0.301114 -0.719094 -1.134926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076893 0.000000 3 H 3.041198 2.091377 0.000000 4 H 2.416171 2.091758 1.824646 0.000000 5 H 2.448844 2.134037 3.648572 4.170625 0.000000 6 H 3.061334 2.142495 2.498956 3.730593 1.752212 7 C 2.197503 1.507806 2.761650 3.485036 1.085487 8 C 2.072405 1.315806 1.074032 1.073557 3.282545 9 H 4.584238 3.776468 3.629612 4.921552 3.849810 10 C 3.776468 3.120071 3.398705 4.338485 3.441569 11 H 2.725286 2.676562 4.161122 4.408253 2.564661 12 H 3.849810 3.441569 4.512450 5.340690 2.397520 13 H 4.921552 4.338485 3.972283 4.666104 5.340690 14 H 3.629612 3.398705 3.875254 3.972283 4.512450 15 C 4.005989 3.497273 3.595554 4.180923 4.396903 16 C 2.970114 2.526109 3.641471 4.327033 2.168684 6 7 8 9 10 6 H 0.000000 7 C 1.084241 0.000000 8 C 2.665040 2.503941 0.000000 9 H 2.725286 2.970114 4.005989 0.000000 10 C 2.676562 2.526109 3.497273 1.076893 0.000000 11 H 3.054712 2.172193 3.698943 3.061334 2.142495 12 H 2.564661 2.168684 4.396903 2.448844 2.134037 13 H 4.408253 4.327033 4.180923 2.416171 2.091758 14 H 4.161122 3.641471 3.595554 3.041198 2.091377 15 C 3.698943 3.432267 3.605132 2.072405 1.315806 16 C 2.172193 1.559187 3.432267 2.197503 1.507806 11 12 13 14 15 11 H 0.000000 12 H 1.752212 0.000000 13 H 3.730593 4.170625 0.000000 14 H 2.498956 3.648572 1.824646 0.000000 15 C 2.665040 3.282545 1.073557 1.074032 0.000000 16 C 1.084241 1.085487 3.485036 2.761650 2.503941 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0100026 2.6924133 1.9815397 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9604723464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000000 0.000145 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690308548 A.U. after 10 cycles NFock= 10 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 7.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-12 2.05D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000047848 -0.000052754 0.000040954 2 6 -0.000106592 0.000242880 0.000239523 3 1 0.000039503 0.000184749 -0.000067339 4 1 -0.000009821 0.000112880 -0.000063809 5 1 -0.000034789 -0.000016510 0.000030104 6 1 0.000009685 -0.000014181 0.000039016 7 6 -0.000128932 -0.000047936 0.000260930 8 6 -0.000153298 0.001178844 -0.000479379 9 1 0.000047848 0.000052754 0.000040954 10 6 0.000106592 -0.000242880 0.000239523 11 1 -0.000009685 0.000014181 0.000039016 12 1 0.000034789 0.000016510 0.000030104 13 1 0.000009822 -0.000112880 -0.000063809 14 1 -0.000039503 -0.000184749 -0.000067339 15 6 0.000153298 -0.001178844 -0.000479379 16 6 0.000128932 0.000047936 0.000260930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178844 RMS 0.000283270 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049439629 at pt 144 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.42859 # 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 1 0 1.265009 1.904054 -0.149140 2 6 0 0.261990 1.541472 0.000346 3 1 0 -1.356090 1.438765 1.321623 4 1 0 0.100661 2.361955 1.917553 5 1 0 -0.075006 1.194871 -2.077506 6 1 0 -1.381922 0.650425 -1.045250 7 6 0 -0.303035 0.718065 -1.129291 8 6 0 -0.360436 1.794261 1.131694 9 1 0 -1.265009 -1.904054 -0.149140 10 6 0 -0.261990 -1.541472 0.000346 11 1 0 1.381922 -0.650425 -1.045250 12 1 0 0.075006 -1.194871 -2.077506 13 1 0 -0.100661 -2.361955 1.917553 14 1 0 1.356090 -1.438765 1.321623 15 6 0 0.360436 -1.794261 1.131694 16 6 0 0.303035 -0.718065 -1.129291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076967 0.000000 3 H 3.041348 2.091532 0.000000 4 H 2.415905 2.091627 1.824701 0.000000 5 H 2.452993 2.133346 3.640705 4.165745 0.000000 6 H 3.062816 2.142354 2.494841 3.729019 1.752143 7 C 2.196823 1.507757 2.763207 3.485485 1.085565 8 C 2.072356 1.315775 1.074140 1.073527 3.277148 9 H 4.571945 3.771701 3.653201 4.933063 3.839016 10 C 3.771701 3.127155 3.438698 4.363937 3.440931 11 H 2.709621 2.674309 4.178936 4.415230 2.567744 12 H 3.839016 3.440931 4.531903 5.349034 2.394446 13 H 4.933063 4.363937 4.046814 4.728198 5.349034 14 H 3.653201 3.438698 3.954250 4.046814 4.531903 15 C 4.017005 3.523742 3.665377 4.237829 4.407208 16 C 2.960000 2.526514 3.662184 4.337134 2.168260 6 7 8 9 10 6 H 0.000000 7 C 1.084267 0.000000 8 C 2.662870 2.504705 0.000000 9 H 2.709621 2.960000 4.017005 0.000000 10 C 2.674309 2.526514 3.523742 1.076967 0.000000 11 H 3.054676 2.172305 3.708286 3.062816 2.142354 12 H 2.567744 2.168260 4.407208 2.452993 2.133346 13 H 4.415230 4.337134 4.237829 2.415905 2.091627 14 H 4.178936 3.662184 3.665377 3.041348 2.091532 15 C 3.708286 3.444420 3.660212 2.072356 1.315775 16 C 2.172305 1.558778 3.444420 2.196823 1.507757 11 12 13 14 15 11 H 0.000000 12 H 1.752143 0.000000 13 H 3.729019 4.165745 0.000000 14 H 2.494841 3.640705 1.824701 0.000000 15 C 2.662870 3.277148 1.073527 1.074140 0.000000 16 C 1.084267 1.085565 3.485485 2.763207 2.504705 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0468016 2.6472780 1.9648201 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6403027052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000107 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690489407 A.U. after 10 cycles NFock= 10 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 7.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-12 2.10D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000068832 -0.000059498 0.000060025 2 6 -0.000091550 0.000185085 0.000300697 3 1 0.000062833 0.000166056 -0.000082340 4 1 -0.000011854 0.000091558 -0.000047710 5 1 -0.000015654 -0.000008664 0.000020410 6 1 0.000005149 -0.000005658 0.000024358 7 6 -0.000059749 -0.000022443 0.000204640 8 6 -0.000166536 0.000941562 -0.000480080 9 1 0.000068832 0.000059498 0.000060025 10 6 0.000091551 -0.000185085 0.000300697 11 1 -0.000005150 0.000005658 0.000024358 12 1 0.000015653 0.000008664 0.000020410 13 1 0.000011854 -0.000091558 -0.000047710 14 1 -0.000062833 -0.000166056 -0.000082340 15 6 0.000166535 -0.000941562 -0.000480080 16 6 0.000059750 0.000022443 0.000204641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941562 RMS 0.000240324 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070807257 at pt 192 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.74270 # 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 1 0 1.272107 1.889814 -0.141095 2 6 0 0.262305 1.543941 0.002800 3 1 0 -1.370546 1.482939 1.308669 4 1 0 0.094334 2.391306 1.907585 5 1 0 -0.077694 1.193626 -2.073307 6 1 0 -1.382421 0.649513 -1.038214 7 6 0 -0.303670 0.717561 -1.124128 8 6 0 -0.367538 1.820635 1.124382 9 1 0 -1.272107 -1.889814 -0.141095 10 6 0 -0.262305 -1.543941 0.002800 11 1 0 1.382421 -0.649513 -1.038214 12 1 0 0.077694 -1.193626 -2.073307 13 1 0 -0.094334 -2.391306 1.907585 14 1 0 1.370546 -1.482939 1.308669 15 6 0 0.367538 -1.820635 1.124382 16 6 0 0.303670 -0.717561 -1.124128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077049 0.000000 3 H 3.041542 2.091702 0.000000 4 H 2.415727 2.091518 1.824748 0.000000 5 H 2.457658 2.132731 3.632208 4.160713 0.000000 6 H 3.064259 2.142156 2.490502 3.727248 1.752081 7 C 2.196270 1.507713 2.764513 3.485845 1.085654 8 C 2.072355 1.315753 1.074256 1.073499 3.271447 9 H 4.556161 3.763747 3.672461 4.938850 3.829839 10 C 3.763747 3.132128 3.477858 4.386521 3.440723 11 H 2.695398 2.673875 4.199290 4.425322 2.569147 12 H 3.829839 3.440723 4.549633 5.357193 2.392304 13 H 4.938850 4.386521 4.122765 4.786332 5.357193 14 H 3.672461 3.477858 4.038567 4.122765 4.549633 15 C 4.023320 3.548153 3.737445 4.292842 4.416924 16 C 2.950021 2.527067 3.682893 4.347431 2.167721 6 7 8 9 10 6 H 0.000000 7 C 1.084305 0.000000 8 C 2.660514 2.505324 0.000000 9 H 2.695398 2.950021 4.023320 0.000000 10 C 2.673875 2.527067 3.548153 1.077049 0.000000 11 H 3.054803 2.172366 3.720323 3.064259 2.142156 12 H 2.569147 2.167721 4.416924 2.457658 2.132731 13 H 4.425323 4.347431 4.292842 2.415727 2.091518 14 H 4.199290 3.682893 3.737445 3.041542 2.091702 15 C 3.720323 3.456697 3.714724 2.072355 1.315753 16 C 2.172366 1.558343 3.456697 2.196270 1.507713 11 12 13 14 15 11 H 0.000000 12 H 1.752081 0.000000 13 H 3.727248 4.160713 0.000000 14 H 2.490502 3.632208 1.824748 0.000000 15 C 2.660514 3.271447 1.073499 1.074256 0.000000 16 C 1.084305 1.085654 3.485845 2.764513 2.505324 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0838481 2.6045514 1.9490456 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3394523036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000148 Rot= 1.000000 0.000000 0.000000 0.000208 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690641121 A.U. after 10 cycles NFock= 10 Conv=0.21D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 3.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-12 2.12D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000100022 -0.000067840 0.000078032 2 6 -0.000081495 0.000144060 0.000354989 3 1 0.000096840 0.000153641 -0.000097490 4 1 -0.000013736 0.000074809 -0.000033427 5 1 -0.000001610 -0.000003162 0.000013234 6 1 0.000003073 0.000000608 0.000012933 7 6 -0.000008897 -0.000004274 0.000156326 8 6 -0.000172841 0.000744828 -0.000484597 9 1 0.000100022 0.000067840 0.000078032 10 6 0.000081495 -0.000144060 0.000354989 11 1 -0.000003073 -0.000000608 0.000012933 12 1 0.000001609 0.000003162 0.000013233 13 1 0.000013736 -0.000074809 -0.000033427 14 1 -0.000096840 -0.000153641 -0.000097490 15 6 0.000172841 -0.000744828 -0.000484597 16 6 0.000008897 0.000004274 0.000156326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744828 RMS 0.000210938 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103882776 at pt 287 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.05677 # 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 1 0 1.280189 1.872551 -0.129018 2 6 0 0.262998 1.545150 0.006425 3 1 0 -1.386921 1.527923 1.292279 4 1 0 0.085967 2.418344 1.898586 5 1 0 -0.076487 1.193141 -2.068944 6 1 0 -1.381948 0.650877 -1.033883 7 6 0 -0.303041 0.717571 -1.119541 8 6 0 -0.375902 1.846108 1.116557 9 1 0 -1.280189 -1.872551 -0.129018 10 6 0 -0.262998 -1.545150 0.006425 11 1 0 1.381948 -0.650877 -1.033883 12 1 0 0.076487 -1.193141 -2.068944 13 1 0 -0.085967 -2.418344 1.898586 14 1 0 1.386921 -1.527923 1.292279 15 6 0 0.375902 -1.846108 1.116557 16 6 0 0.303041 -0.717571 -1.119541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077132 0.000000 3 H 3.041764 2.091877 0.000000 4 H 2.415623 2.091430 1.824789 0.000000 5 H 2.462820 2.132209 3.623139 4.155575 0.000000 6 H 3.065655 2.141918 2.486013 3.725330 1.752036 7 C 2.195844 1.507676 2.765563 3.486122 1.085753 8 C 2.072389 1.315737 1.074374 1.073473 3.265492 9 H 4.536665 3.752393 3.687099 4.938556 3.822392 10 C 3.752393 3.134744 3.515735 4.405829 3.440956 11 H 2.682690 2.675223 4.221946 4.438362 2.568810 12 H 3.822392 3.440956 4.565476 5.365091 2.391180 13 H 4.938556 4.405829 4.199179 4.839742 5.365091 14 H 3.687099 3.515735 4.127031 4.199179 4.565476 15 C 4.024626 3.570122 3.810840 4.345248 4.425958 16 C 2.940185 2.527708 3.703389 4.357771 2.167078 6 7 8 9 10 6 H 0.000000 7 C 1.084355 0.000000 8 C 2.658025 2.505801 0.000000 9 H 2.682690 2.940185 4.024626 0.000000 10 C 2.675223 2.527708 3.570122 1.077132 0.000000 11 H 3.055107 2.172366 3.734884 3.065655 2.141918 12 H 2.568810 2.167078 4.425958 2.462820 2.132209 13 H 4.438362 4.357771 4.345248 2.415623 2.091430 14 H 4.221946 3.703389 3.810840 3.041764 2.091877 15 C 3.734884 3.468940 3.767979 2.072389 1.315737 16 C 2.172366 1.557873 3.468940 2.195844 1.507676 11 12 13 14 15 11 H 0.000000 12 H 1.752036 0.000000 13 H 3.725330 4.155575 0.000000 14 H 2.486013 3.623139 1.824789 0.000000 15 C 2.658025 3.265492 1.073473 1.074374 0.000000 16 C 1.084355 1.085753 3.486122 2.765563 2.505801 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1206734 2.5647333 1.9344147 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0624190244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000188 Rot= 1.000000 0.000000 0.000000 0.000238 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690771293 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 3.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-12 2.12D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000138682 -0.000076388 0.000093257 2 6 -0.000075246 0.000118939 0.000397428 3 1 0.000138363 0.000145842 -0.000110975 4 1 -0.000016444 0.000061507 -0.000022288 5 1 0.000007435 -0.000000889 0.000010138 6 1 0.000005059 0.000005295 0.000004748 7 6 0.000025370 0.000007999 0.000116234 8 6 -0.000173565 0.000588451 -0.000488542 9 1 0.000138682 0.000076388 0.000093257 10 6 0.000075246 -0.000118939 0.000397428 11 1 -0.000005059 -0.000005295 0.000004748 12 1 -0.000007435 0.000000889 0.000010138 13 1 0.000016444 -0.000061506 -0.000022288 14 1 -0.000138363 -0.000145842 -0.000110975 15 6 0.000173564 -0.000588451 -0.000488542 16 6 -0.000025370 -0.000007999 0.000116234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588451 RMS 0.000193469 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147111522 at pt 283 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.37086 # 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 1 0 1.288818 1.852617 -0.113268 2 6 0 0.263938 1.545156 0.011114 3 1 0 -1.404579 1.573235 1.272821 4 1 0 0.075927 2.442995 1.890562 5 1 0 -0.071797 1.193364 -2.064468 6 1 0 -1.380629 0.654207 -1.032094 7 6 0 -0.301314 0.718024 -1.115537 8 6 0 -0.385221 1.870504 1.108323 9 1 0 -1.288818 -1.852617 -0.113268 10 6 0 -0.263938 -1.545156 0.011114 11 1 0 1.380629 -0.654207 -1.032094 12 1 0 0.071797 -1.193364 -2.064468 13 1 0 -0.075927 -2.442995 1.890562 14 1 0 1.404579 -1.573235 1.272821 15 6 0 0.385221 -1.870504 1.108323 16 6 0 0.301314 -0.718024 -1.115537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077210 0.000000 3 H 3.041986 2.092042 0.000000 4 H 2.415571 2.091360 1.824824 0.000000 5 H 2.468414 2.131787 3.613600 4.150381 0.000000 6 H 3.066981 2.141652 2.481495 3.723336 1.752007 7 C 2.195532 1.507647 2.766375 3.486326 1.085862 8 C 2.072441 1.315723 1.074485 1.073453 3.259349 9 H 4.513641 3.737831 3.697446 4.932559 3.816584 10 C 3.737831 3.135073 3.552088 4.421898 3.441577 11 H 2.671485 2.678148 4.246353 4.453855 2.566876 12 H 3.816584 3.441577 4.579438 5.372651 2.391043 13 H 4.932559 4.421898 4.275164 4.888349 5.372651 14 H 3.697446 3.552088 4.218014 4.275164 4.579438 15 C 4.021244 3.589612 3.884557 4.394751 4.434271 16 C 2.930511 2.528383 3.723465 4.368005 2.166353 6 7 8 9 10 6 H 0.000000 7 C 1.084415 0.000000 8 C 2.655485 2.506153 0.000000 9 H 2.671485 2.930511 4.021244 0.000000 10 C 2.678148 2.528383 3.589612 1.077210 0.000000 11 H 3.055567 2.172305 3.751503 3.066981 2.141652 12 H 2.566876 2.166353 4.434271 2.468414 2.131787 13 H 4.453855 4.368005 4.394751 2.415571 2.091360 14 H 4.246353 3.723465 3.884557 3.041986 2.092042 15 C 3.751503 3.481000 3.819519 2.072441 1.315723 16 C 2.172305 1.557367 3.481000 2.195532 1.507647 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 H 3.723336 4.150381 0.000000 14 H 2.481495 3.613600 1.824824 0.000000 15 C 2.655485 3.259349 1.073453 1.074485 0.000000 16 C 1.084415 1.085862 3.486326 2.766375 2.506153 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1571300 2.5279620 1.9209572 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8108590116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000223 Rot= 1.000000 0.000000 0.000000 0.000262 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690886044 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 3.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.15D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000178867 -0.000083210 0.000104075 2 6 -0.000071811 0.000106060 0.000425199 3 1 0.000181016 0.000140126 -0.000120839 4 1 -0.000020091 0.000050742 -0.000014873 5 1 0.000012264 -0.000001541 0.000011073 6 1 0.000010680 0.000008852 -0.000000578 7 6 0.000046166 0.000016001 0.000084405 8 6 -0.000170041 0.000469286 -0.000488463 9 1 0.000178867 0.000083210 0.000104075 10 6 0.000071811 -0.000106060 0.000425199 11 1 -0.000010680 -0.000008852 -0.000000578 12 1 -0.000012265 0.000001541 0.000011073 13 1 0.000020092 -0.000050742 -0.000014873 14 1 -0.000181016 -0.000140126 -0.000120839 15 6 0.000170041 -0.000469286 -0.000488463 16 6 -0.000046166 -0.000016001 0.000084405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488463 RMS 0.000184263 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194308748 at pt 279 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.68505 # 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 1 0 1.297498 1.830567 -0.094474 2 6 0 0.264962 1.544149 0.016685 3 1 0 -1.422812 1.618536 1.250840 4 1 0 0.064670 2.465520 1.883368 5 1 0 -0.064324 1.194155 -2.059895 6 1 0 -1.378638 0.659047 -1.032424 7 6 0 -0.298737 0.718811 -1.112034 8 6 0 -0.395141 1.893851 1.099766 9 1 0 -1.297498 -1.830567 -0.094474 10 6 0 -0.264962 -1.544149 0.016685 11 1 0 1.378638 -0.659047 -1.032424 12 1 0 0.064324 -1.194155 -2.059895 13 1 0 -0.064670 -2.465520 1.883368 14 1 0 1.422812 -1.618536 1.250840 15 6 0 0.395141 -1.893851 1.099766 16 6 0 0.298737 -0.718811 -1.112034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077275 0.000000 3 H 3.042188 2.092189 0.000000 4 H 2.415552 2.091303 1.824849 0.000000 5 H 2.474360 2.131457 3.603686 4.145158 0.000000 6 H 3.068210 2.141368 2.477068 3.721334 1.751987 7 C 2.195312 1.507629 2.766988 3.486473 1.085976 8 C 2.072496 1.315710 1.074583 1.073436 3.253071 9 H 4.487527 3.720530 3.704306 4.921760 3.812157 10 C 3.720530 3.133433 3.586966 4.435156 3.442492 11 H 2.661675 2.682345 4.271862 4.471161 2.563629 12 H 3.812157 3.442492 4.591707 5.379828 2.391773 13 H 4.921760 4.435156 4.350190 4.932736 5.379828 14 H 3.704306 3.586966 4.310012 4.350190 4.591707 15 C 4.013943 3.606917 3.957857 4.441549 4.441886 16 C 2.921006 2.529058 3.743006 4.378034 2.165570 6 7 8 9 10 6 H 0.000000 7 C 1.084480 0.000000 8 C 2.652968 2.506406 0.000000 9 H 2.661675 2.921006 4.013943 0.000000 10 C 2.682345 2.529058 3.606917 1.077275 0.000000 11 H 3.056133 2.172192 3.769591 3.068210 2.141368 12 H 2.563629 2.165570 4.441886 2.474360 2.131457 13 H 4.471161 4.378034 4.441549 2.415552 2.091303 14 H 4.271862 3.743006 3.957857 3.042188 2.092189 15 C 3.769591 3.492782 3.869267 2.072496 1.315710 16 C 2.172192 1.556833 3.492782 2.195312 1.507629 11 12 13 14 15 11 H 0.000000 12 H 1.751987 0.000000 13 H 3.721334 4.145158 0.000000 14 H 2.477068 3.603686 1.824849 0.000000 15 C 2.652968 3.253071 1.073436 1.074583 0.000000 16 C 1.084480 1.085976 3.486473 2.766988 2.506406 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1934507 2.4939868 1.9085333 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5832249879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000250 Rot= 1.000000 0.000000 0.000000 0.000279 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989723 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.18D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000215074 -0.000086890 0.000109981 2 6 -0.000070740 0.000101158 0.000439533 3 1 0.000219096 0.000134322 -0.000126198 4 1 -0.000024015 0.000042101 -0.000010684 5 1 0.000014127 -0.000003876 0.000014489 6 1 0.000017927 0.000011441 -0.000003704 7 6 0.000057261 0.000021016 0.000060443 8 6 -0.000163149 0.000380981 -0.000483859 9 1 0.000215074 0.000086890 0.000109981 10 6 0.000070741 -0.000101158 0.000439533 11 1 -0.000017927 -0.000011441 -0.000003704 12 1 -0.000014127 0.000003876 0.000014489 13 1 0.000024015 -0.000042101 -0.000010684 14 1 -0.000219096 -0.000134322 -0.000126198 15 6 0.000163149 -0.000380981 -0.000483859 16 6 -0.000057261 -0.000021016 0.000060443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483859 RMS 0.000179457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238859596 at pt 275 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 10.99932 # 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 1 0 1.305802 1.806969 -0.073298 2 6 0 0.265923 1.542362 0.022943 3 1 0 -1.441015 1.663666 1.226869 4 1 0 0.052609 2.486359 1.876783 5 1 0 -0.054811 1.195350 -2.055217 6 1 0 -1.376151 0.664938 -1.034371 7 6 0 -0.295563 0.719823 -1.108907 8 6 0 -0.405353 1.916313 1.090939 9 1 0 -1.305802 -1.806969 -0.073298 10 6 0 -0.265923 -1.542362 0.022943 11 1 0 1.376151 -0.664938 -1.034371 12 1 0 0.054811 -1.195350 -2.055217 13 1 0 -0.052609 -2.486359 1.876783 14 1 0 1.441015 -1.663666 1.226869 15 6 0 0.405353 -1.916313 1.090939 16 6 0 0.295563 -0.719823 -1.108907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077324 0.000000 3 H 3.042364 2.092317 0.000000 4 H 2.415550 2.091257 1.824864 0.000000 5 H 2.480594 2.131205 3.593462 4.139912 0.000000 6 H 3.069327 2.141073 2.472826 3.719375 1.751971 7 C 2.195164 1.507621 2.767444 3.486577 1.086089 8 C 2.072548 1.315700 1.074665 1.073421 3.246685 9 H 4.458815 3.701028 3.708642 4.907216 3.808792 10 C 3.701028 3.130238 3.620621 4.446210 3.443600 11 H 2.653099 2.687507 4.297910 4.489683 2.559385 12 H 3.808792 3.443600 4.602559 5.386614 2.393212 13 H 4.907216 4.446210 4.424112 4.973832 5.386614 14 H 3.708642 3.620621 4.401958 4.424112 4.602559 15 C 4.003635 3.622499 4.030360 4.486146 4.448876 16 C 2.911657 2.529713 3.761991 4.387821 2.164752 6 7 8 9 10 6 H 0.000000 7 C 1.084545 0.000000 8 C 2.650534 2.506585 0.000000 9 H 2.653099 2.911657 4.003635 0.000000 10 C 2.687507 2.529713 3.622499 1.077324 0.000000 11 H 3.056753 2.172038 3.788609 3.069327 2.141073 12 H 2.559385 2.164752 4.448876 2.480594 2.131205 13 H 4.489683 4.387821 4.486146 2.415550 2.091257 14 H 4.297910 3.761991 4.030360 3.042364 2.092317 15 C 3.788609 3.504258 3.917432 2.072548 1.315700 16 C 2.172038 1.556282 3.504258 2.195164 1.507621 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 H 3.719375 4.139912 0.000000 14 H 2.472826 3.593462 1.824864 0.000000 15 C 2.650534 3.246685 1.073421 1.074665 0.000000 16 C 1.084545 1.086089 3.486577 2.767444 2.506585 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2301110 2.4623371 1.8969129 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3759801549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000271 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691085126 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.20D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000244784 -0.000087099 0.000111596 2 6 -0.000071782 0.000101033 0.000444151 3 1 0.000250132 0.000127334 -0.000127413 4 1 -0.000027483 0.000035364 -0.000008682 5 1 0.000014213 -0.000006649 0.000018637 6 1 0.000024854 0.000013128 -0.000005324 7 6 0.000062048 0.000023921 0.000043253 8 6 -0.000153488 0.000315558 -0.000476217 9 1 0.000244784 0.000087099 0.000111596 10 6 0.000071782 -0.000101033 0.000444151 11 1 -0.000024854 -0.000013128 -0.000005324 12 1 -0.000014213 0.000006649 0.000018637 13 1 0.000027483 -0.000035364 -0.000008682 14 1 -0.000250132 -0.000127334 -0.000127413 15 6 0.000153488 -0.000315559 -0.000476217 16 6 -0.000062048 -0.000023921 0.000043253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476217 RMS 0.000176459 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277478764 at pt 272 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.31365 # 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 1 0 1.313414 1.782294 -0.050295 2 6 0 0.266706 1.540013 0.029727 3 1 0 -1.458750 1.708588 1.201333 4 1 0 0.040060 2.505966 1.870588 5 1 0 -0.043886 1.196804 -2.050410 6 1 0 -1.373310 0.671504 -1.037481 7 6 0 -0.292002 0.720973 -1.106031 8 6 0 -0.415629 1.938102 1.081868 9 1 0 -1.313414 -1.782294 -0.050295 10 6 0 -0.266706 -1.540013 0.029727 11 1 0 1.373310 -0.671504 -1.037481 12 1 0 0.043886 -1.196804 -2.050410 13 1 0 -0.040060 -2.505966 1.870588 14 1 0 1.458750 -1.708588 1.201333 15 6 0 0.415629 -1.938102 1.081868 16 6 0 0.292002 -0.720973 -1.106031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077359 0.000000 3 H 3.042515 2.092433 0.000000 4 H 2.415558 2.091220 1.824869 0.000000 5 H 2.487071 2.131017 3.582959 4.134631 0.000000 6 H 3.070323 2.140770 2.468833 3.717491 1.751951 7 C 2.195073 1.507623 2.767781 3.486650 1.086200 8 C 2.072597 1.315696 1.074732 1.073407 3.240198 9 H 4.427925 3.679797 3.711328 4.889874 3.806204 10 C 3.679797 3.125874 3.653360 4.455650 3.444821 11 H 2.645609 2.693383 4.324083 4.508962 2.554417 12 H 3.806204 3.444821 4.612272 5.393028 2.395218 13 H 4.889874 4.455650 4.497005 5.012573 5.393028 14 H 3.711328 3.653360 4.493206 4.497005 4.612272 15 C 3.991135 3.636820 4.101941 4.529114 4.455329 16 C 2.902448 2.530344 3.780453 4.397371 2.163918 6 7 8 9 10 6 H 0.000000 7 C 1.084607 0.000000 8 C 2.648220 2.506709 0.000000 9 H 2.645609 2.902448 3.991135 0.000000 10 C 2.693383 2.530344 3.636820 1.077359 0.000000 11 H 3.057383 2.171855 3.808147 3.070323 2.140770 12 H 2.554417 2.163918 4.455329 2.487071 2.131017 13 H 4.508962 4.397371 4.529114 2.415558 2.091220 14 H 4.324083 3.780453 4.101941 3.042515 2.092433 15 C 3.808147 3.515440 3.964334 2.072597 1.315696 16 C 2.171855 1.555721 3.515440 2.195073 1.507623 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 H 3.717491 4.134631 0.000000 14 H 2.468833 3.582959 1.824869 0.000000 15 C 2.648220 3.240198 1.073407 1.074732 0.000000 16 C 1.084607 1.086200 3.486650 2.767781 2.506709 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2676458 2.4325158 1.8858605 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1851450344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000287 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173897 A.U. after 10 cycles NFock= 10 Conv=0.23D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 6.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-12 2.22D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000268082 -0.000084284 0.000109963 2 6 -0.000074564 0.000103805 0.000442682 3 1 0.000274365 0.000118918 -0.000125403 4 1 -0.000030124 0.000030221 -0.000007918 5 1 0.000013338 -0.000009150 0.000022447 6 1 0.000030490 0.000014029 -0.000005983 7 6 0.000062953 0.000025319 0.000031258 8 6 -0.000141536 0.000265375 -0.000467045 9 1 0.000268082 0.000084284 0.000109963 10 6 0.000074564 -0.000103805 0.000442682 11 1 -0.000030490 -0.000014029 -0.000005983 12 1 -0.000013338 0.000009150 0.000022447 13 1 0.000030124 -0.000030221 -0.000007918 14 1 -0.000274365 -0.000118918 -0.000125403 15 6 0.000141536 -0.000265375 -0.000467045 16 6 -0.000062953 -0.000025319 0.000031258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467045 RMS 0.000173984 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310254642 at pt 269 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.62801 # 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 1 0 1.320118 1.756895 -0.025874 2 6 0 0.267230 1.537271 0.036920 3 1 0 -1.475721 1.753317 1.174537 4 1 0 0.027238 2.524720 1.864604 5 1 0 -0.032018 1.198412 -2.045451 6 1 0 -1.370222 0.678469 -1.041406 7 6 0 -0.288208 0.722196 -1.103302 8 6 0 -0.425817 1.959403 1.072562 9 1 0 -1.320118 -1.756895 -0.025874 10 6 0 -0.267230 -1.537271 0.036920 11 1 0 1.370222 -0.678469 -1.041406 12 1 0 0.032018 -1.198412 -2.045451 13 1 0 -0.027238 -2.524720 1.864604 14 1 0 1.475721 -1.753317 1.174537 15 6 0 0.425817 -1.959403 1.072562 16 6 0 0.288208 -0.722196 -1.103302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077381 0.000000 3 H 3.042649 2.092540 0.000000 4 H 2.415575 2.091191 1.824867 0.000000 5 H 2.493765 2.130879 3.572188 4.129303 0.000000 6 H 3.071195 2.140463 2.465123 3.715701 1.751925 7 C 2.195032 1.507636 2.768023 3.486699 1.086306 8 C 2.072645 1.315699 1.074788 1.073393 3.233604 9 H 4.395175 3.657205 3.713056 4.870473 3.804173 10 C 3.657205 3.120650 3.685456 4.463957 3.446093 11 H 2.639093 2.699793 4.350101 4.528678 2.548934 12 H 3.804173 3.446093 4.621072 5.399099 2.397679 13 H 4.870473 4.463957 4.569015 5.049734 5.399099 14 H 3.713056 3.685456 4.583393 4.569015 4.621072 15 C 3.977085 3.650265 4.172593 4.570947 4.461324 16 C 2.893368 2.530956 3.798442 4.406704 2.163082 6 7 8 9 10 6 H 0.000000 7 C 1.084665 0.000000 8 C 2.646046 2.506792 0.000000 9 H 2.639093 2.893368 3.977085 0.000000 10 C 2.699793 2.530956 3.650265 1.077381 0.000000 11 H 3.057992 2.171654 3.827922 3.071195 2.140463 12 H 2.548934 2.163082 4.461324 2.493765 2.130879 13 H 4.528678 4.406704 4.570947 2.415575 2.091191 14 H 4.350101 3.798442 4.172593 3.042649 2.092540 15 C 3.827922 3.526356 4.010277 2.072645 1.315699 16 C 2.171654 1.555160 3.526356 2.195032 1.507636 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 H 3.715701 4.129303 0.000000 14 H 2.465123 3.572188 1.824867 0.000000 15 C 2.646046 3.233604 1.073393 1.074788 0.000000 16 C 1.084665 1.086306 3.486699 2.768023 2.506792 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3065368 2.4041063 1.8751801 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0072430426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000299 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256881 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-02 3.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 6.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000286169 -0.000079108 0.000105986 2 6 -0.000078584 0.000108523 0.000437444 3 1 0.000293162 0.000109175 -0.000121031 4 1 -0.000031881 0.000026257 -0.000007772 5 1 0.000011938 -0.000011154 0.000025523 6 1 0.000034671 0.000014299 -0.000006033 7 6 0.000061422 0.000025637 0.000022864 8 6 -0.000127614 0.000224196 -0.000456982 9 1 0.000286169 0.000079108 0.000105986 10 6 0.000078584 -0.000108523 0.000437444 11 1 -0.000034671 -0.000014299 -0.000006033 12 1 -0.000011938 0.000011154 0.000025523 13 1 0.000031881 -0.000026257 -0.000007772 14 1 -0.000293162 -0.000109175 -0.000121031 15 6 0.000127614 -0.000224196 -0.000456982 16 6 -0.000061422 -0.000025637 0.000022864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456982 RMS 0.000171472 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.339002617 at pt 267 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 11.94238 # 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 1 0 1.325768 1.731030 -0.000328 2 6 0 0.267441 1.534265 0.044438 3 1 0 -1.491737 1.797870 1.146691 4 1 0 0.014281 2.542906 1.858698 5 1 0 -0.019534 1.200098 -2.040322 6 1 0 -1.366963 0.685643 -1.045894 7 6 0 -0.284287 0.723449 -1.100645 8 6 0 -0.435817 1.980361 1.063023 9 1 0 -1.325768 -1.731030 -0.000328 10 6 0 -0.267441 -1.534265 0.044438 11 1 0 1.366963 -0.685643 -1.045894 12 1 0 0.019534 -1.200098 -2.040322 13 1 0 -0.014281 -2.542906 1.858698 14 1 0 1.491737 -1.797870 1.146691 15 6 0 0.435817 -1.980361 1.063023 16 6 0 0.284287 -0.723449 -1.100645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077393 0.000000 3 H 3.042770 2.092643 0.000000 4 H 2.415599 2.091169 1.824862 0.000000 5 H 2.500661 2.130785 3.561146 4.123910 0.000000 6 H 3.071944 2.140154 2.461716 3.714016 1.751889 7 C 2.195039 1.507661 2.768183 3.486729 1.086407 8 C 2.072695 1.315709 1.074834 1.073380 3.226895 9 H 4.360792 3.633520 3.714342 4.849561 3.802543 10 C 3.633520 3.114799 3.717120 4.471491 3.447379 11 H 2.633480 2.706615 4.375778 4.548619 2.543085 12 H 3.802543 3.447379 4.629126 5.404856 2.400514 13 H 4.849561 4.471491 4.640277 5.085893 5.404856 14 H 3.714342 3.717120 4.672308 4.640277 4.629126 15 C 3.961963 3.663122 4.242345 4.612021 4.466925 16 C 2.884415 2.531555 3.815996 4.415845 2.162252 6 7 8 9 10 6 H 0.000000 7 C 1.084718 0.000000 8 C 2.644023 2.506841 0.000000 9 H 2.633480 2.884415 3.961963 0.000000 10 C 2.706615 2.531555 3.663122 1.077393 0.000000 11 H 3.058558 2.171443 3.847743 3.071944 2.140154 12 H 2.543085 2.162252 4.466925 2.500661 2.130785 13 H 4.548619 4.415845 4.612021 2.415599 2.091169 14 H 4.375778 3.815996 4.242345 3.042770 2.092643 15 C 3.847743 3.537032 4.055498 2.072695 1.315709 16 C 2.171443 1.554603 3.537032 2.195039 1.507661 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 H 3.714016 4.123910 0.000000 14 H 2.461716 3.561146 1.824862 0.000000 15 C 2.644023 3.226895 1.073380 1.074834 0.000000 16 C 1.084718 1.086407 3.486729 2.768183 2.506841 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3471778 2.3767960 1.8647250 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8395642294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000308 Rot= 1.000000 0.000000 0.000000 0.000298 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334331 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 6.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 2.26D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000300309 -0.000072120 0.000100253 2 6 -0.000083310 0.000114773 0.000429489 3 1 0.000307928 0.000098229 -0.000114870 4 1 -0.000032831 0.000023056 -0.000007891 5 1 0.000010202 -0.000012673 0.000027826 6 1 0.000037583 0.000014072 -0.000005675 7 6 0.000058182 0.000025147 0.000016754 8 6 -0.000111835 0.000187342 -0.000445886 9 1 0.000300309 0.000072120 0.000100253 10 6 0.000083310 -0.000114773 0.000429489 11 1 -0.000037583 -0.000014072 -0.000005675 12 1 -0.000010202 0.000012673 0.000027826 13 1 0.000032831 -0.000023056 -0.000007891 14 1 -0.000307928 -0.000098229 -0.000114870 15 6 0.000111835 -0.000187342 -0.000445886 16 6 -0.000058182 -0.000025147 0.000016754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445886 RMS 0.000168665 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000452 at pt 46 Maximum DWI gradient std dev = 0.366265626 at pt 353 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 12.25675 # 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 1 0 1.330268 1.704893 0.026132 2 6 0 0.267302 1.531090 0.052219 3 1 0 -1.506669 1.842259 1.117945 4 1 0 0.001282 2.560736 1.852772 5 1 0 -0.006671 1.201812 -2.035006 6 1 0 -1.363586 0.692894 -1.050763 7 6 0 -0.280315 0.724703 -1.098002 8 6 0 -0.445565 2.001082 1.053252 9 1 0 -1.330268 -1.704893 0.026132 10 6 0 -0.267302 -1.531090 0.052219 11 1 0 1.363586 -0.692894 -1.050763 12 1 0 0.006671 -1.201812 -2.035006 13 1 0 -0.001282 -2.560736 1.852772 14 1 0 1.506669 -1.842259 1.117945 15 6 0 0.445565 -2.001082 1.053252 16 6 0 0.280315 -0.724703 -1.098002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077397 0.000000 3 H 3.042883 2.092743 0.000000 4 H 2.415633 2.091155 1.824855 0.000000 5 H 2.507746 2.130726 3.549827 4.118441 0.000000 6 H 3.072571 2.139845 2.458619 3.712440 1.751842 7 C 2.195092 1.507698 2.768267 3.486744 1.086503 8 C 2.072748 1.315728 1.074873 1.073367 3.220062 9 H 4.324939 3.608948 3.715570 4.827549 3.801202 10 C 3.608948 3.108497 3.748505 4.478523 3.448651 11 H 2.628726 2.713764 4.400984 4.568642 2.536976 12 H 3.801202 3.448651 4.636558 5.410325 2.403661 13 H 4.827549 4.478523 4.710894 5.121472 5.410325 14 H 3.715570 3.748505 4.759819 4.710894 4.636558 15 C 3.946128 3.675607 4.311226 4.652613 4.472179 16 C 2.875590 2.532150 3.833149 4.424821 2.161434 6 7 8 9 10 6 H 0.000000 7 C 1.084767 0.000000 8 C 2.642157 2.506859 0.000000 9 H 2.628726 2.875590 3.946128 0.000000 10 C 2.713764 2.532150 3.675607 1.077397 0.000000 11 H 3.059064 2.171226 3.867481 3.072571 2.139845 12 H 2.536976 2.161434 4.472179 2.507746 2.130726 13 H 4.568642 4.424821 4.652613 2.415633 2.091155 14 H 4.400984 3.833149 4.311226 3.042883 2.092743 15 C 3.867481 3.547492 4.100175 2.072748 1.315728 16 C 2.171226 1.554054 3.547492 2.195092 1.507698 11 12 13 14 15 11 H 0.000000 12 H 1.751842 0.000000 13 H 3.712440 4.118441 0.000000 14 H 2.458619 3.549827 1.824855 0.000000 15 C 2.642157 3.220062 1.073367 1.074873 0.000000 16 C 1.084767 1.086503 3.486744 2.768267 2.506859 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3898883 2.3503568 1.8543873 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6800430828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000316 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691406040 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 6.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000311398 -0.000063669 0.000093071 2 6 -0.000088256 0.000122437 0.000419045 3 1 0.000319677 0.000086123 -0.000107220 4 1 -0.000033047 0.000020272 -0.000008079 5 1 0.000008184 -0.000013788 0.000029413 6 1 0.000039457 0.000013440 -0.000005014 7 6 0.000053517 0.000024002 0.000011965 8 6 -0.000094127 0.000151400 -0.000433181 9 1 0.000311398 0.000063669 0.000093071 10 6 0.000088256 -0.000122436 0.000419045 11 1 -0.000039457 -0.000013440 -0.000005014 12 1 -0.000008184 0.000013788 0.000029413 13 1 0.000033047 -0.000020272 -0.000008079 14 1 -0.000319677 -0.000086123 -0.000107221 15 6 0.000094127 -0.000151400 -0.000433180 16 6 -0.000053517 -0.000024002 0.000011965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433181 RMS 0.000165408 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394764157 at pt 350 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 12.57113 # 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 1 0 1.333550 1.678648 0.053338 2 6 0 0.266788 1.527827 0.060216 3 1 0 -1.520430 1.886482 1.088418 4 1 0 -0.011693 2.578376 1.846749 5 1 0 0.006392 1.203516 -2.029493 6 1 0 -1.360134 0.700122 -1.055870 7 6 0 -0.276348 0.725938 -1.095328 8 6 0 -0.455013 2.021649 1.043247 9 1 0 -1.333550 -1.678648 0.053338 10 6 0 -0.266788 -1.527827 0.060216 11 1 0 1.360134 -0.700122 -1.055870 12 1 0 -0.006392 -1.203516 -2.029493 13 1 0 0.011693 -2.578376 1.846749 14 1 0 1.520430 -1.886482 1.088418 15 6 0 0.455013 -2.021649 1.043247 16 6 0 0.276348 -0.725938 -1.095328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077392 0.000000 3 H 3.042990 2.092841 0.000000 4 H 2.415680 2.091149 1.824848 0.000000 5 H 2.515012 2.130696 3.538220 4.112884 0.000000 6 H 3.073075 2.139537 2.455834 3.710974 1.751783 7 C 2.195190 1.507748 2.768276 3.486744 1.086594 8 C 2.072806 1.315754 1.074907 1.073355 3.213093 9 H 4.287757 3.583659 3.717051 4.804777 3.800066 10 C 3.583659 3.101891 3.779726 4.485273 3.449891 11 H 2.624804 2.721178 4.425624 4.588644 2.530691 12 H 3.800066 3.449891 4.643466 5.415532 2.407066 13 H 4.804777 4.485273 4.780944 5.156805 5.415532 14 H 3.717051 3.779726 4.845833 4.780944 4.643466 15 C 3.929878 3.687894 4.379259 4.692937 4.477129 16 C 2.866905 2.532752 3.849922 4.433652 2.160633 6 7 8 9 10 6 H 0.000000 7 C 1.084812 0.000000 8 C 2.640449 2.506849 0.000000 9 H 2.624804 2.866905 3.929878 0.000000 10 C 2.721178 2.532752 3.687894 1.077392 0.000000 11 H 3.059500 2.171008 3.887041 3.073075 2.139537 12 H 2.530691 2.160633 4.477129 2.515012 2.130696 13 H 4.588644 4.433652 4.692937 2.415680 2.091149 14 H 4.425624 3.849922 4.379259 3.042990 2.092841 15 C 3.887041 3.557756 4.144443 2.072806 1.315754 16 C 2.171008 1.553517 3.557756 2.195190 1.507748 11 12 13 14 15 11 H 0.000000 12 H 1.751783 0.000000 13 H 3.710974 4.112884 0.000000 14 H 2.455834 3.538220 1.824848 0.000000 15 C 2.640449 3.213093 1.073355 1.074907 0.000000 16 C 1.084812 1.086594 3.486744 2.768276 2.506849 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4349426 2.3246132 1.8440842 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5270083715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000324 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471416 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000319867 -0.000053940 0.000084573 2 6 -0.000093004 0.000131525 0.000405916 3 1 0.000328937 0.000072825 -0.000098201 4 1 -0.000032547 0.000017645 -0.000008209 5 1 0.000005890 -0.000014561 0.000030317 6 1 0.000040439 0.000012450 -0.000004101 7 6 0.000047474 0.000022271 0.000007828 8 6 -0.000074300 0.000113868 -0.000418124 9 1 0.000319867 0.000053940 0.000084573 10 6 0.000093004 -0.000131525 0.000405916 11 1 -0.000040439 -0.000012450 -0.000004101 12 1 -0.000005890 0.000014561 0.000030317 13 1 0.000032547 -0.000017644 -0.000008209 14 1 -0.000328937 -0.000072825 -0.000098201 15 6 0.000074300 -0.000113868 -0.000418124 16 6 -0.000047474 -0.000022272 0.000007828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418124 RMS 0.000161603 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427634626 at pt 348 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 12.88551 # 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 1 0 1.335565 1.652451 0.081138 2 6 0 0.265879 1.524550 0.068386 3 1 0 -1.532953 1.930533 1.058216 4 1 0 -0.024588 2.595976 1.840558 5 1 0 0.019495 1.205181 -2.023774 6 1 0 -1.356649 0.707237 -1.061089 7 6 0 -0.272437 0.727136 -1.092581 8 6 0 -0.464124 2.042133 1.033009 9 1 0 -1.335565 -1.652451 0.081138 10 6 0 -0.265879 -1.524550 0.068386 11 1 0 1.356649 -0.707237 -1.061089 12 1 0 -0.019495 -1.205181 -2.023774 13 1 0 0.024588 -2.595976 1.840558 14 1 0 1.532953 -1.930533 1.058216 15 6 0 0.464124 -2.042133 1.033009 16 6 0 0.272437 -0.727136 -1.092581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077380 0.000000 3 H 3.043091 2.092937 0.000000 4 H 2.415742 2.091152 1.824839 0.000000 5 H 2.522448 2.130689 3.526315 4.107227 0.000000 6 H 3.073455 2.139232 2.453363 3.709619 1.751709 7 C 2.195335 1.507813 2.768212 3.486732 1.086680 8 C 2.072870 1.315787 1.074935 1.073344 3.205979 9 H 4.249390 3.557825 3.719062 4.781564 3.799067 10 C 3.557825 3.095121 3.810884 4.491942 3.451088 11 H 2.621689 2.728802 4.449615 4.608533 2.524299 12 H 3.799067 3.451088 4.649938 5.420506 2.410678 13 H 4.781564 4.491942 4.850492 5.192185 5.420506 14 H 3.719062 3.810884 4.930275 4.850492 4.649938 15 C 3.913493 3.700139 4.446463 4.733184 4.481816 16 C 2.858372 2.533372 3.866337 4.442364 2.159849 6 7 8 9 10 6 H 0.000000 7 C 1.084852 0.000000 8 C 2.638901 2.506811 0.000000 9 H 2.621689 2.858372 3.913493 0.000000 10 C 2.728802 2.533372 3.700139 1.077380 0.000000 11 H 3.059856 2.170791 3.906340 3.073455 2.139232 12 H 2.524299 2.159849 4.481816 2.522448 2.130689 13 H 4.608533 4.442364 4.733184 2.415742 2.091152 14 H 4.449615 3.866337 4.446463 3.043091 2.092937 15 C 3.906340 3.567844 4.188422 2.072870 1.315787 16 C 2.170791 1.552994 3.567844 2.195335 1.507813 11 12 13 14 15 11 H 0.000000 12 H 1.751709 0.000000 13 H 3.709619 4.107227 0.000000 14 H 2.453363 3.526315 1.824839 0.000000 15 C 2.638901 3.205979 1.073344 1.074935 0.000000 16 C 1.084852 1.086680 3.486732 2.768212 2.506811 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4826028 2.2994120 1.8337431 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3789298173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000330 Rot= 1.000000 0.000000 0.000000 0.000291 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529540 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000325708 -0.000043030 0.000074819 2 6 -0.000097193 0.000142063 0.000389746 3 1 0.000335781 0.000058276 -0.000087841 4 1 -0.000031284 0.000014982 -0.000008175 5 1 0.000003325 -0.000015010 0.000030506 6 1 0.000040563 0.000011120 -0.000002972 7 6 0.000040022 0.000019984 0.000003876 8 6 -0.000052136 0.000072860 -0.000399960 9 1 0.000325708 0.000043030 0.000074819 10 6 0.000097193 -0.000142063 0.000389747 11 1 -0.000040563 -0.000011120 -0.000002972 12 1 -0.000003325 0.000015010 0.000030506 13 1 0.000031284 -0.000014982 -0.000008176 14 1 -0.000335781 -0.000058276 -0.000087841 15 6 0.000052135 -0.000072860 -0.000399960 16 6 -0.000040021 -0.000019984 0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399960 RMS 0.000157209 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468957316 at pt 344 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 13.19988 # 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 1 0 1.336279 1.626478 0.109371 2 6 0 0.264560 1.521340 0.076685 3 1 0 -1.544184 1.974396 1.027451 4 1 0 -0.037340 2.613696 1.834123 5 1 0 0.032468 1.206779 -2.017844 6 1 0 -1.353178 0.714144 -1.066283 7 6 0 -0.268636 0.728278 -1.089717 8 6 0 -0.472862 2.062611 1.022538 9 1 0 -1.336279 -1.626478 0.109371 10 6 0 -0.264560 -1.521340 0.076685 11 1 0 1.353178 -0.714144 -1.066283 12 1 0 -0.032468 -1.206779 -2.017844 13 1 0 0.037340 -2.613696 1.834123 14 1 0 1.544184 -1.974396 1.027451 15 6 0 0.472862 -2.062611 1.022538 16 6 0 0.268636 -0.728278 -1.089717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077360 0.000000 3 H 3.043186 2.093028 0.000000 4 H 2.415822 2.091165 1.824830 0.000000 5 H 2.530043 2.130697 3.514098 4.101456 0.000000 6 H 3.073710 2.138929 2.451212 3.708380 1.751620 7 C 2.195524 1.507892 2.768074 3.486709 1.086759 8 C 2.072939 1.315828 1.074959 1.073334 3.198707 9 H 4.210023 3.531645 3.721880 4.758265 3.798139 10 C 3.531645 3.088344 3.842078 4.498749 3.452233 11 H 2.619344 2.736577 4.472882 4.628219 2.517873 12 H 3.798139 3.452233 4.656069 5.425284 2.414431 13 H 4.758265 4.498749 4.919606 5.227926 5.425284 14 H 3.721880 3.842078 5.013080 4.919606 4.656069 15 C 3.897274 3.712510 4.512862 4.773555 4.486288 16 C 2.850010 2.534027 3.882417 4.450984 2.159083 6 7 8 9 10 6 H 0.000000 7 C 1.084887 0.000000 8 C 2.637516 2.506745 0.000000 9 H 2.619344 2.850010 3.897274 0.000000 10 C 2.736577 2.534027 3.712510 1.077360 0.000000 11 H 3.060126 2.170579 3.925298 3.073710 2.138929 12 H 2.517873 2.159083 4.486288 2.530043 2.130697 13 H 4.628219 4.450984 4.773555 2.415822 2.091165 14 H 4.472882 3.882417 4.512862 3.043186 2.093028 15 C 3.925298 3.577779 4.232240 2.072939 1.315828 16 C 2.170579 1.552488 3.577779 2.195524 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 H 3.708380 4.101456 0.000000 14 H 2.451212 3.514098 1.824830 0.000000 15 C 2.637516 3.198707 1.073334 1.074959 0.000000 16 C 1.084887 1.086759 3.486709 2.768074 2.506745 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5331510 2.2745980 1.8232905 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2341895486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 -0.000335 Rot= 1.000000 0.000000 0.000000 0.000286 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579233 A.U. after 10 cycles NFock= 10 Conv=0.26D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 6.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000328494 -0.000031024 0.000063878 2 6 -0.000100518 0.000153953 0.000370188 3 1 0.000339843 0.000042434 -0.000076166 4 1 -0.000029155 0.000012134 -0.000007862 5 1 0.000000536 -0.000015101 0.000029870 6 1 0.000039752 0.000009462 -0.000001679 7 6 0.000031173 0.000017165 -0.000000248 8 6 -0.000027458 0.000026891 -0.000377980 9 1 0.000328494 0.000031024 0.000063878 10 6 0.000100519 -0.000153953 0.000370189 11 1 -0.000039753 -0.000009462 -0.000001679 12 1 -0.000000536 0.000015101 0.000029870 13 1 0.000029155 -0.000012134 -0.000007862 14 1 -0.000339843 -0.000042434 -0.000076166 15 6 0.000027458 -0.000026891 -0.000377980 16 6 -0.000031173 -0.000017166 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377980 RMS 0.000152255 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.525008935 at pt 511 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 13.51425 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619321 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31430 3 -0.00465 0.62861 4 -0.00964 0.94292 5 -0.01551 1.25721 6 -0.02166 1.57147 7 -0.02767 1.88572 8 -0.03325 2.19991 9 -0.03822 2.51400 10 -0.04256 2.82798 11 -0.04630 3.14194 12 -0.04955 3.45603 13 -0.05240 3.77026 14 -0.05491 4.08457 15 -0.05713 4.39891 16 -0.05908 4.71327 17 -0.06080 5.02764 18 -0.06231 5.34200 19 -0.06364 5.65637 20 -0.06481 5.97073 21 -0.06584 6.28510 22 -0.06675 6.59948 23 -0.06754 6.91386 24 -0.06823 7.22825 25 -0.06884 7.54265 26 -0.06936 7.85705 27 -0.06981 8.17143 28 -0.07019 8.48580 29 -0.07051 8.80013 30 -0.07077 9.11440 31 -0.07099 9.42859 32 -0.07117 9.74270 33 -0.07132 10.05677 34 -0.07145 10.37086 35 -0.07157 10.68505 36 -0.07167 10.99932 37 -0.07176 11.31365 38 -0.07185 11.62801 39 -0.07194 11.94238 40 -0.07201 12.25675 41 -0.07209 12.57113 42 -0.07215 12.88551 43 -0.07221 13.19988 44 -0.07226 13.51425 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.336279 1.626478 0.109371 2 6 0 0.264560 1.521340 0.076685 3 1 0 -1.544184 1.974396 1.027451 4 1 0 -0.037340 2.613696 1.834123 5 1 0 0.032468 1.206779 -2.017844 6 1 0 -1.353178 0.714144 -1.066283 7 6 0 -0.268636 0.728278 -1.089717 8 6 0 -0.472862 2.062611 1.022538 9 1 0 -1.336279 -1.626478 0.109371 10 6 0 -0.264560 -1.521340 0.076685 11 1 0 1.353178 -0.714144 -1.066283 12 1 0 -0.032468 -1.206779 -2.017844 13 1 0 0.037340 -2.613696 1.834123 14 1 0 1.544184 -1.974396 1.027451 15 6 0 0.472862 -2.062611 1.022538 16 6 0 0.268636 -0.728278 -1.089717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077360 0.000000 3 H 3.043186 2.093028 0.000000 4 H 2.415822 2.091165 1.824830 0.000000 5 H 2.530043 2.130697 3.514098 4.101456 0.000000 6 H 3.073710 2.138929 2.451212 3.708380 1.751620 7 C 2.195524 1.507892 2.768074 3.486709 1.086759 8 C 2.072939 1.315828 1.074959 1.073334 3.198707 9 H 4.210023 3.531645 3.721880 4.758265 3.798139 10 C 3.531645 3.088344 3.842078 4.498749 3.452233 11 H 2.619344 2.736577 4.472882 4.628219 2.517873 12 H 3.798139 3.452233 4.656069 5.425284 2.414431 13 H 4.758265 4.498749 4.919606 5.227926 5.425284 14 H 3.721880 3.842078 5.013080 4.919606 4.656069 15 C 3.897274 3.712510 4.512862 4.773555 4.486288 16 C 2.850010 2.534027 3.882417 4.450984 2.159083 6 7 8 9 10 6 H 0.000000 7 C 1.084887 0.000000 8 C 2.637516 2.506745 0.000000 9 H 2.619344 2.850010 3.897274 0.000000 10 C 2.736577 2.534027 3.712510 1.077360 0.000000 11 H 3.060126 2.170579 3.925298 3.073710 2.138929 12 H 2.517873 2.159083 4.486288 2.530043 2.130697 13 H 4.628219 4.450984 4.773555 2.415822 2.091165 14 H 4.472882 3.882417 4.512862 3.043186 2.093028 15 C 3.925298 3.577779 4.232240 2.072939 1.315828 16 C 2.170579 1.552488 3.577779 2.195524 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 H 3.708380 4.101456 0.000000 14 H 2.451212 3.514098 1.824830 0.000000 15 C 2.637516 3.198707 1.073334 1.074959 0.000000 16 C 1.084887 1.086759 3.486709 2.768074 2.506745 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5331510 2.2745980 1.8232905 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59510 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19227 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89774 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95038 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37098 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62489 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18226 2.27654 Alpha virt. eigenvalues -- 2.48301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462421 0.398271 0.002328 -0.002170 -0.000441 0.002264 2 C 0.398271 5.267891 -0.054759 -0.051179 -0.048456 -0.049951 3 H 0.002328 -0.054759 0.471518 -0.021811 0.000067 0.002350 4 H -0.002170 -0.051179 -0.021811 0.467698 -0.000063 0.000054 5 H -0.000441 -0.048456 0.000067 -0.000063 0.504487 -0.023299 6 H 0.002264 -0.049951 0.002350 0.000054 -0.023299 0.500308 7 C -0.041344 0.268840 -0.002003 0.002621 0.387636 0.391173 8 C -0.040425 0.548314 0.399826 0.396278 0.000914 0.001887 9 H 0.000013 0.000144 0.000032 0.000000 -0.000032 0.001932 10 C 0.000144 0.001077 0.000060 0.000007 0.003914 -0.001501 11 H 0.001932 -0.001501 0.000006 0.000000 -0.000990 0.002894 12 H -0.000032 0.003914 0.000000 0.000001 -0.001539 -0.000990 13 H 0.000000 0.000007 0.000000 0.000000 0.000001 0.000000 14 H 0.000032 0.000060 0.000000 0.000000 0.000000 0.000006 15 C 0.000026 0.000818 0.000002 0.000009 -0.000048 0.000117 16 C -0.000211 -0.091706 -0.000006 -0.000071 -0.044729 -0.041275 7 8 9 10 11 12 1 H -0.041344 -0.040425 0.000013 0.000144 0.001932 -0.000032 2 C 0.268840 0.548314 0.000144 0.001077 -0.001501 0.003914 3 H -0.002003 0.399826 0.000032 0.000060 0.000006 0.000000 4 H 0.002621 0.396278 0.000000 0.000007 0.000000 0.000001 5 H 0.387636 0.000914 -0.000032 0.003914 -0.000990 -0.001539 6 H 0.391173 0.001887 0.001932 -0.001501 0.002894 -0.000990 7 C 5.459645 -0.078619 -0.000211 -0.091706 -0.041275 -0.044729 8 C -0.078619 5.185866 0.000026 0.000818 0.000117 -0.000048 9 H -0.000211 0.000026 0.462421 0.398271 0.002264 -0.000441 10 C -0.091706 0.000818 0.398271 5.267891 -0.049951 -0.048456 11 H -0.041275 0.000117 0.002264 -0.049951 0.500308 -0.023299 12 H -0.044729 -0.000048 -0.000441 -0.048456 -0.023299 0.504487 13 H -0.000071 0.000009 -0.002170 -0.051179 0.000054 -0.000063 14 H -0.000006 0.000002 0.002328 -0.054759 0.002350 0.000067 15 C 0.000743 -0.000012 -0.040425 0.548314 0.001887 0.000914 16 C 0.246649 0.000743 -0.041344 0.268840 0.391173 0.387636 13 14 15 16 1 H 0.000000 0.000032 0.000026 -0.000211 2 C 0.000007 0.000060 0.000818 -0.091706 3 H 0.000000 0.000000 0.000002 -0.000006 4 H 0.000000 0.000000 0.000009 -0.000071 5 H 0.000001 0.000000 -0.000048 -0.044729 6 H 0.000000 0.000006 0.000117 -0.041275 7 C -0.000071 -0.000006 0.000743 0.246649 8 C 0.000009 0.000002 -0.000012 0.000743 9 H -0.002170 0.002328 -0.040425 -0.041344 10 C -0.051179 -0.054759 0.548314 0.268840 11 H 0.000054 0.002350 0.001887 0.391173 12 H -0.000063 0.000067 0.000914 0.387636 13 H 0.467698 -0.021811 0.396278 0.002621 14 H -0.021811 0.471518 0.399826 -0.002003 15 C 0.396278 0.399826 5.185866 -0.078619 16 C 0.002621 -0.002003 -0.078619 5.459645 Mulliken charges: 1 1 H 0.217194 2 C -0.191784 3 H 0.202391 4 H 0.208626 5 H 0.222578 6 H 0.214032 7 C -0.457342 8 C -0.415695 9 H 0.217194 10 C -0.191784 11 H 0.214032 12 H 0.222578 13 H 0.208626 14 H 0.202391 15 C -0.415695 16 C -0.457342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.025409 7 C -0.020731 8 C -0.004678 10 C 0.025409 15 C -0.004678 16 C -0.020731 APT charges: 1 1 H 0.423310 2 C -0.480129 3 H 0.394955 4 H 0.595984 5 H 0.501427 6 H 0.382137 7 C -0.914513 8 C -0.903172 9 H 0.423310 10 C -0.480129 11 H 0.382137 12 H 0.501427 13 H 0.595984 14 H 0.394955 15 C -0.903172 16 C -0.914513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.056818 7 C -0.030949 8 C 0.087767 10 C -0.056818 15 C 0.087767 16 C -0.030949 Electronic spatial extent (au): = 723.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3314 YY= -41.9369 ZZ= -38.1948 XY= 0.6362 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4896 YY= -3.1159 ZZ= 0.6263 XY= 0.6362 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6052 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1836 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.6666 XYZ= -0.9908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.8597 YYYY= -678.8728 ZZZZ= -258.7734 XXXY= 30.8869 XXXZ= 0.0000 YYYX= 40.8472 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.9308 XXZZ= -63.2284 YYZZ= -131.5669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.1318 N-N= 2.192341895486D+02 E-N=-9.767296283005D+02 KE= 2.312753246723D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.091 -4.345 36.539 0.000 0.000 52.548 This type of calculation cannot be archived. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 7 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 15:54:39 2014.