Entering Link 1 = C:\G09W\l1.exe PID= 4044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=H:\Module3\boat_IRC_HF.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g scrf=check guess=input g eom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=15/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20652 1.07003 0.17825 C 0. 1.38976 -0.41374 C -1.20652 1.07003 0.17825 C -1.20652 -1.07003 0.17825 C 0. -1.38976 -0.41374 C 1.20652 -1.07003 0.17825 H 2.12386 1.27621 -0.3407 H 0. 1.56708 -1.47542 H 0. -1.56708 -1.47542 H 1.28066 -1.09588 1.25012 H 2.12386 -1.27621 -0.3407 H 1.28066 1.09588 1.25012 H -2.12386 1.27621 -0.3407 H -1.28066 1.09588 1.25012 H -1.28066 -1.09588 1.25012 H -2.12386 -1.27621 -0.3407 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 Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating 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 6 0 1.206524 1.070028 0.178254 2 6 0 0.000000 1.389757 -0.413743 3 6 0 -1.206524 1.070028 0.178254 4 6 0 -1.206524 -1.070028 0.178254 5 6 0 0.000000 -1.389757 -0.413743 6 6 0 1.206524 -1.070028 0.178254 7 1 0 2.123860 1.276210 -0.340698 8 1 0 0.000000 1.567081 -1.475422 9 1 0 0.000000 -1.567081 -1.475422 10 1 0 1.280661 -1.095877 1.250116 11 1 0 2.123860 -1.276210 -0.340698 12 1 0 1.280661 1.095877 1.250116 13 1 0 -2.123860 1.276210 -0.340698 14 1 0 -1.280661 1.095877 1.250116 15 1 0 -1.280661 -1.095877 1.250116 16 1 0 -2.123860 -1.276210 -0.340698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.413048 1.381444 0.000000 4 C 3.225313 2.802981 2.140056 0.000000 5 C 2.802981 2.779514 2.802981 1.381444 0.000000 6 C 2.140056 2.802981 3.225313 2.413048 1.381444 7 H 1.073930 2.128147 3.376874 4.106775 3.409325 8 H 2.106515 1.076386 2.106515 3.338366 3.141664 9 H 3.338366 3.141664 3.338366 2.106515 1.076386 10 H 2.417753 3.253751 3.467870 2.708440 2.120115 11 H 2.572090 3.409325 4.106775 3.376874 2.128147 12 H 1.074734 2.120115 2.708440 3.467870 3.253751 13 H 3.376874 2.128147 1.073930 2.572090 3.409325 14 H 2.708440 2.120115 1.074734 2.417753 3.253751 15 H 3.467870 3.253751 2.417753 1.074734 2.120115 16 H 4.106775 3.409325 2.572090 1.073930 2.128147 6 7 8 9 10 6 C 0.000000 7 H 2.572090 0.000000 8 H 3.338366 2.425487 0.000000 9 H 2.106515 3.725947 3.134162 0.000000 10 H 1.074734 2.977998 4.019950 3.048063 0.000000 11 H 1.073930 2.552420 3.725947 2.425487 1.809474 12 H 2.417753 1.809474 3.048063 4.019950 2.191753 13 H 4.106775 4.247719 2.425487 3.725947 4.443899 14 H 3.467870 3.762176 3.048063 4.019950 3.371075 15 H 2.708440 4.443899 4.019950 3.048063 2.561321 16 H 3.376874 4.955600 3.725947 2.425487 3.762176 11 12 13 14 15 11 H 0.000000 12 H 2.977998 0.000000 13 H 4.955600 3.762176 0.000000 14 H 4.443899 2.561321 1.809474 0.000000 15 H 3.762176 3.371075 2.977998 2.191753 0.000000 16 H 4.247719 4.443899 2.552420 2.977998 1.809474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Rotational constants (GHZ): 4.5344429 3.7587745 2.3800570 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8234201549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from file: "H:\Module3\boat_opt_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.602801426 A.U. after 1 cycles Convg = 0.2739D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.43D-03 2.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.04D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-07 9.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-09 7.34D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.59D-12 4.77D-07. Inverted reduced A of dimension 232 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16959 -11.16903 -11.16870 -11.16842 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09236 -1.03908 -0.94464 -0.87850 Alpha occ. eigenvalues -- -0.77573 -0.72492 -0.66477 -0.62742 -0.61193 Alpha occ. eigenvalues -- -0.56331 -0.54074 -0.52280 -0.50453 -0.48518 Alpha occ. eigenvalues -- -0.47651 -0.31345 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17062 0.26434 0.28729 0.30566 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35694 0.37638 0.38680 Alpha virt. eigenvalues -- 0.38917 0.42530 0.43024 0.48109 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63309 0.84112 0.87190 0.96818 Alpha virt. eigenvalues -- 0.96900 0.98623 1.00499 1.01008 1.07039 Alpha virt. eigenvalues -- 1.08307 1.09470 1.12966 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25774 1.31739 1.32576 1.32641 Alpha virt. eigenvalues -- 1.36824 1.37279 1.37380 1.40825 1.41320 Alpha virt. eigenvalues -- 1.43821 1.46688 1.47366 1.61210 1.78629 Alpha virt. eigenvalues -- 1.84916 1.86647 1.97400 2.11060 2.63514 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342178 0.439117 -0.105686 -0.020006 -0.032984 0.081136 2 C 0.439117 5.282194 0.439117 -0.032984 -0.086027 -0.032984 3 C -0.105686 0.439117 5.342178 0.081136 -0.032984 -0.020006 4 C -0.020006 -0.032984 0.081136 5.342178 0.439117 -0.105686 5 C -0.032984 -0.086027 -0.032984 0.439117 5.282194 0.439117 6 C 0.081136 -0.032984 -0.020006 -0.105686 0.439117 5.342178 7 H 0.392481 -0.044245 0.003243 0.000120 0.000417 -0.009496 8 H -0.043490 0.407738 -0.043490 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043490 0.407738 -0.043490 10 H -0.016300 -0.000074 0.000332 0.000916 -0.054366 0.395183 11 H -0.009496 0.000417 0.000120 0.003243 -0.044245 0.392481 12 H 0.395183 -0.054366 0.000916 0.000332 -0.000074 -0.016300 13 H 0.003243 -0.044245 0.392481 -0.009496 0.000417 0.000120 14 H 0.000916 -0.054366 0.395183 -0.016300 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016300 0.395183 -0.054366 0.000916 16 H 0.000120 0.000417 -0.009496 0.392481 -0.044245 0.003243 7 8 9 10 11 12 1 C 0.392481 -0.043490 0.000474 -0.016300 -0.009496 0.395183 2 C -0.044245 0.407738 -0.000293 -0.000074 0.000417 -0.054366 3 C 0.003243 -0.043490 0.000474 0.000332 0.000120 0.000916 4 C 0.000120 0.000474 -0.043490 0.000916 0.003243 0.000332 5 C 0.000417 -0.000293 0.407738 -0.054366 -0.044245 -0.000074 6 C -0.009496 0.000474 -0.043490 0.395183 0.392481 -0.016300 7 H 0.468204 -0.002367 -0.000007 0.000226 -0.000080 -0.023414 8 H -0.002367 0.469840 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469840 0.002375 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477534 -0.023414 -0.001581 11 H -0.000080 -0.000007 -0.002367 -0.023414 0.468204 0.000226 12 H -0.023414 0.002375 -0.000006 -0.001581 0.000226 0.477534 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001750 15 H -0.000004 -0.000006 0.002375 0.001750 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000916 0.000332 0.000120 2 C -0.044245 -0.054366 -0.000074 0.000417 3 C 0.392481 0.395183 -0.016300 -0.009496 4 C -0.009496 -0.016300 0.395183 0.392481 5 C 0.000417 -0.000074 -0.054366 -0.044245 6 C 0.000120 0.000332 0.000916 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002367 10 H -0.000004 -0.000070 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000070 -0.000004 13 H 0.468204 -0.023414 0.000226 -0.000080 14 H -0.023414 0.477534 -0.001581 0.000226 15 H 0.000226 -0.001581 0.477534 -0.023414 16 H -0.000080 0.000226 -0.023414 0.468204 Mulliken atomic charges: 1 1 C -0.427220 2 C -0.219345 3 C -0.427220 4 C -0.427220 5 C -0.219345 6 C -0.427220 7 H 0.215009 8 H 0.208713 9 H 0.208713 10 H 0.217527 11 H 0.215009 12 H 0.217527 13 H 0.215009 14 H 0.217527 15 H 0.217527 16 H 0.215009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005316 2 C -0.010631 3 C 0.005316 4 C 0.005316 5 C -0.010631 6 C 0.005316 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.985770 2 C -0.349889 3 C -0.985770 4 C -0.985770 5 C -0.349889 6 C -0.985770 7 H 0.528931 8 H 0.443388 9 H 0.443388 10 H 0.410090 11 H 0.528931 12 H 0.410090 13 H 0.528931 14 H 0.410090 15 H 0.410090 16 H 0.528931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046749 2 C 0.093499 3 C -0.046749 4 C -0.046749 5 C 0.093499 6 C -0.046749 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1570 Tot= 0.1570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7161 YY= -44.8284 ZZ= -36.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1801 YY= -5.9321 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4153 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4407 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2556 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8094 YYYY= -435.2081 ZZZZ= -89.1569 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4871 XXZZ= -68.2429 YYZZ= -76.0099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288234201549D+02 E-N=-9.959903404344D+02 KE= 2.312107564746D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.169 0.000 59.562 0.000 0.000 47.618 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127579 -0.000029318 0.000379206 2 6 0.000000000 0.000028134 -0.000128184 3 6 0.000127579 -0.000029318 0.000379206 4 6 0.000127579 0.000029318 0.000379206 5 6 0.000000000 -0.000028134 -0.000128184 6 6 -0.000127579 0.000029318 0.000379206 7 1 0.000010150 0.000013415 0.000063031 8 1 0.000000000 0.000005048 -0.000003388 9 1 0.000000000 -0.000005048 -0.000003388 10 1 0.000071384 -0.000022877 -0.000376451 11 1 0.000010150 -0.000013415 0.000063031 12 1 0.000071384 0.000022877 -0.000376451 13 1 -0.000010150 0.000013415 0.000063031 14 1 -0.000071384 0.000022877 -0.000376451 15 1 -0.000071384 -0.000022877 -0.000376451 16 1 -0.000010150 -0.000013415 0.000063031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379206 RMS 0.000163593 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 0.2912 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209703 1.049014 0.188202 2 6 0 -0.006571 1.389757 -0.405441 3 6 0 -1.203345 1.091042 0.184910 4 6 0 -1.203345 -1.091042 0.184910 5 6 0 -0.006571 -1.389757 -0.405441 6 6 0 1.209703 -1.049014 0.188203 7 1 0 2.123233 1.275253 -0.330638 8 1 0 -0.002837 1.567081 -1.467120 9 1 0 -0.002837 -1.567081 -1.467120 10 1 0 1.283973 -1.110098 1.259979 11 1 0 2.123233 -1.275254 -0.330638 12 1 0 1.283973 1.110098 1.259979 13 1 0 -2.124486 1.277167 -0.334153 14 1 0 -1.277348 1.081655 1.256858 15 1 0 -1.277348 -1.081655 1.256858 16 1 0 -2.124486 -1.277167 -0.334153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395651 0.000000 3 C 2.413417 1.367484 0.000000 4 C 3.225314 2.816939 2.182084 0.000000 5 C 2.789147 2.779514 2.816939 1.367484 0.000000 6 C 2.098028 2.789147 3.225314 2.413417 1.395651 7 H 1.074670 2.134191 3.371327 4.114762 3.412322 8 H 2.116303 1.076392 2.096911 3.352020 3.141666 9 H 3.324800 3.141666 3.352020 2.096911 1.076392 10 H 2.411635 3.269312 3.491066 2.709776 2.125403 11 H 2.550676 3.412322 4.114762 3.371327 2.134191 12 H 1.076082 2.125403 2.709776 3.491066 3.269312 13 H 3.382562 2.122103 1.073578 2.593519 3.406337 14 H 2.707123 2.114956 1.074541 2.423874 3.238208 15 H 3.444881 3.238208 2.423874 1.074541 2.114956 16 H 4.098877 3.406337 2.593519 1.073578 2.122104 6 7 8 9 10 6 C 0.000000 7 H 2.550676 0.000000 8 H 3.324800 2.428359 0.000000 9 H 2.116303 3.727013 3.134162 0.000000 10 H 1.076082 2.987360 4.032398 3.049882 0.000000 11 H 1.074670 2.550507 3.727014 2.428359 1.806017 12 H 2.411635 1.806017 3.049882 4.032398 2.220196 13 H 4.098877 4.247721 2.422614 3.724883 4.456218 14 H 3.444881 3.757869 3.046322 4.007523 3.371077 15 H 2.707123 4.431604 4.007523 3.046322 2.561481 16 H 3.382562 4.955601 3.724883 2.422614 3.766532 11 12 13 14 15 11 H 0.000000 12 H 2.987360 0.000000 13 H 4.955601 3.766532 0.000000 14 H 4.431604 2.561481 1.813059 0.000000 15 H 3.757869 3.371077 2.968670 2.163310 0.000000 16 H 4.247721 4.456218 2.554334 2.968670 1.813059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5343723 3.7581750 2.3797845 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8204159464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.603910316 A.U. after 11 cycles Convg = 0.4490D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002145826 -0.012722023 0.001926558 2 6 -0.003550525 -0.000065050 -0.000695219 3 6 0.001278000 0.011902836 0.000130444 4 6 0.001278008 -0.011902830 0.000130434 5 6 -0.003550543 0.000065033 -0.000695222 6 6 0.002145846 0.012722017 0.001926562 7 1 -0.000124324 -0.000034458 0.000186473 8 1 -0.000137445 0.000107470 0.000013592 9 1 -0.000137446 -0.000107468 0.000013586 10 1 0.000212033 -0.000701878 -0.000715903 11 1 -0.000124334 0.000034468 0.000186480 12 1 0.000212031 0.000701881 -0.000715901 13 1 0.000061538 0.000130138 0.000025976 14 1 0.000114898 -0.000611365 -0.000871922 15 1 0.000114896 0.000611367 -0.000871913 16 1 0.000061540 -0.000130138 0.000025975 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722023 RMS 0.003701849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29101 NET REACTION COORDINATE UP TO THIS POINT = 0.29101 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213075 1.027219 0.190114 2 6 0 -0.012855 1.389524 -0.405981 3 6 0 -1.200647 1.111398 0.183666 4 6 0 -1.200647 -1.111398 0.183666 5 6 0 -0.012855 -1.389524 -0.405981 6 6 0 1.213075 -1.027219 0.190114 7 1 0 2.122492 1.274238 -0.328396 8 1 0 -0.005513 1.568605 -1.467266 9 1 0 -0.005513 -1.568605 -1.467266 10 1 0 1.287739 -1.124062 1.260221 11 1 0 2.122492 -1.274238 -0.328396 12 1 0 1.287739 1.124062 1.260221 13 1 0 -2.125018 1.279584 -0.335252 14 1 0 -1.274571 1.068359 1.254108 15 1 0 -1.274571 -1.068359 1.254108 16 1 0 -2.125018 -1.279584 -0.335252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410496 0.000000 3 C 2.415199 1.354950 0.000000 4 C 3.224869 2.830750 2.222796 0.000000 5 C 2.774686 2.779048 2.830750 1.354950 0.000000 6 C 2.054439 2.774686 3.224869 2.415199 1.410496 7 H 1.075597 2.139863 3.366300 4.122708 3.414872 8 H 2.127197 1.076312 2.088770 3.366947 3.142754 9 H 3.312125 3.142754 3.366947 2.088770 1.076312 10 H 2.403896 3.284188 3.514018 2.711309 2.130315 11 H 2.528358 3.414872 4.122707 3.366300 2.139863 12 H 1.077071 2.130315 2.711309 3.514018 3.284188 13 H 3.388593 2.116205 1.073323 2.615441 3.404464 14 H 2.705949 2.109733 1.073855 2.429537 3.223200 15 H 3.422268 3.223200 2.429537 1.073855 2.109733 16 H 4.091481 3.404464 2.615441 1.073323 2.116205 6 7 8 9 10 6 C 0.000000 7 H 2.528358 0.000000 8 H 3.312125 2.431478 0.000000 9 H 2.127197 3.729234 3.137209 0.000000 10 H 1.077071 2.995390 4.045014 3.051115 0.000000 11 H 1.075597 2.548475 3.729234 2.431478 1.800852 12 H 2.403896 1.800852 3.051115 4.045014 2.248125 13 H 4.091481 4.247518 2.420183 3.726383 4.468776 14 H 3.422268 3.753231 3.044114 3.996244 3.372266 15 H 2.705949 4.419515 3.996244 3.044114 2.562923 16 H 3.388593 4.956147 3.726383 2.420183 3.770494 11 12 13 14 15 11 H 0.000000 12 H 2.995390 0.000000 13 H 4.956147 3.770494 0.000000 14 H 4.419515 2.562923 1.814922 0.000000 15 H 3.753231 3.372266 2.960095 2.136718 0.000000 16 H 4.247518 4.468776 2.559168 2.960095 1.814922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323230 3.7582293 2.3792754 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8139406709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.607030359 A.U. after 11 cycles Convg = 0.3378D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003953077 -0.023735523 0.002866932 2 6 -0.005468448 -0.000395648 -0.001327034 3 6 0.001362750 0.021402541 -0.000064574 4 6 0.001362749 -0.021402539 -0.000064573 5 6 -0.005468448 0.000395644 -0.001327035 6 6 0.003953077 0.023735524 0.002866933 7 1 -0.000281030 -0.000237955 0.000225543 8 1 -0.000228846 0.000261969 0.000016726 9 1 -0.000228846 -0.000261969 0.000016726 10 1 0.000241355 -0.001097053 -0.000756172 11 1 -0.000281028 0.000237955 0.000225543 12 1 0.000241354 0.001097053 -0.000756172 13 1 0.000097403 0.000420838 -0.000029159 14 1 0.000323738 -0.001036326 -0.000932263 15 1 0.000323738 0.001036326 -0.000932264 16 1 0.000097404 -0.000420837 -0.000029159 ------------------------------------------------------------------- Cartesian Forces: Max 0.023735524 RMS 0.006718598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29105 NET REACTION COORDINATE UP TO THIS POINT = 0.58206 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216540 1.004610 0.192093 2 6 0 -0.018176 1.388977 -0.406941 3 6 0 -1.198987 1.131417 0.182881 4 6 0 -1.198987 -1.131417 0.182881 5 6 0 -0.018176 -1.388977 -0.406941 6 6 0 1.216540 -1.004610 0.192093 7 1 0 2.121426 1.271117 -0.326502 8 1 0 -0.007672 1.571554 -1.467465 9 1 0 -0.007672 -1.571554 -1.467465 10 1 0 1.290878 -1.136149 1.259523 11 1 0 2.121426 -1.271117 -0.326502 12 1 0 1.290878 1.136149 1.259523 13 1 0 -2.125525 1.285207 -0.335976 14 1 0 -1.271557 1.056630 1.251036 15 1 0 -1.271557 -1.056630 1.251036 16 1 0 -2.125525 -1.285207 -0.335976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425168 0.000000 3 C 2.418871 1.344821 0.000000 4 C 3.224510 2.845100 2.262835 0.000000 5 C 2.759098 2.777954 2.845100 1.344821 0.000000 6 C 2.009219 2.759098 3.224510 2.418871 1.425168 7 H 1.076469 2.144355 3.362162 4.129986 3.414743 8 H 2.138750 1.076176 2.082449 3.383626 3.144767 9 H 3.299916 3.144767 3.383626 2.082449 1.076176 10 H 2.393279 3.296512 3.535597 2.712676 2.134162 11 H 2.503336 3.414743 4.129986 3.362162 2.144355 12 H 1.078071 2.134162 2.712676 3.535597 3.296512 13 H 3.395142 2.111095 1.073003 2.639651 3.405468 14 H 2.704569 2.104829 1.073226 2.435933 3.209493 15 H 3.400102 3.209493 2.435933 1.073226 2.104829 16 H 4.085525 3.405468 2.639651 1.073003 2.111095 6 7 8 9 10 6 C 0.000000 7 H 2.503336 0.000000 8 H 3.299916 2.434156 0.000000 9 H 2.138750 3.730366 3.143107 0.000000 10 H 1.078071 3.000036 4.056396 3.051602 0.000000 11 H 1.076469 2.542234 3.730366 2.434156 1.795412 12 H 2.393279 1.795412 3.051602 4.056396 2.272299 13 H 4.085525 4.246985 2.418173 3.731842 4.481115 14 H 3.400102 3.747928 3.041841 3.986853 3.372599 15 H 2.704569 4.406741 3.986853 3.041841 2.563683 16 H 3.395142 4.956962 3.731842 2.418173 3.773545 11 12 13 14 15 11 H 0.000000 12 H 3.000036 0.000000 13 H 4.956962 3.773545 0.000000 14 H 4.406741 2.563683 1.816621 0.000000 15 H 3.747928 3.372599 2.955006 2.113259 0.000000 16 H 4.246985 4.481115 2.570413 2.955006 1.816621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5275688 3.7587080 2.3783297 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7905870689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.611664870 A.U. after 11 cycles Convg = 0.3504D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004593763 -0.031741451 0.003339991 2 6 -0.006007012 -0.000937544 -0.001800300 3 6 0.001288470 0.027632827 -0.000008674 4 6 0.001288471 -0.027632826 -0.000008675 5 6 -0.006007013 0.000937542 -0.001800300 6 6 0.004593765 0.031741451 0.003339991 7 1 -0.000297771 -0.000557576 0.000245147 8 1 -0.000221718 0.000423881 0.000007404 9 1 -0.000221718 -0.000423881 0.000007404 10 1 0.000315523 -0.001161894 -0.000814906 11 1 -0.000297772 0.000557577 0.000245148 12 1 0.000315523 0.001161895 -0.000814905 13 1 -0.000014945 0.000920212 -0.000013304 14 1 0.000343690 -0.001132577 -0.000955358 15 1 0.000343690 0.001132577 -0.000955358 16 1 -0.000014945 -0.000920212 -0.000013304 ------------------------------------------------------------------- Cartesian Forces: Max 0.031741451 RMS 0.008782507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29106 NET REACTION COORDINATE UP TO THIS POINT = 0.87312 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219658 0.981472 0.193992 2 6 0 -0.022469 1.388149 -0.408120 3 6 0 -1.197985 1.151247 0.182465 4 6 0 -1.197985 -1.151247 0.182465 5 6 0 -0.022469 -1.388149 -0.408120 6 6 0 1.219658 -0.981472 0.193992 7 1 0 2.120142 1.265408 -0.324863 8 1 0 -0.009078 1.575395 -1.467645 9 1 0 -0.009078 -1.575395 -1.467645 10 1 0 1.293800 -1.145502 1.257866 11 1 0 2.120142 -1.265408 -0.324863 12 1 0 1.293800 1.145502 1.257866 13 1 0 -2.126150 1.294451 -0.336086 14 1 0 -1.269050 1.047297 1.247698 15 1 0 -1.269050 -1.047297 1.247698 16 1 0 -2.126150 -1.294451 -0.336086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439029 0.000000 3 C 2.423624 1.336694 0.000000 4 C 3.223914 2.859924 2.302495 0.000000 5 C 2.742357 2.776298 2.859924 1.336694 0.000000 6 C 1.962944 2.742357 3.223914 2.423624 1.439029 7 H 1.077359 2.147738 3.358628 4.136130 3.411610 8 H 2.150250 1.076027 2.077562 3.401609 3.147279 9 H 3.287613 3.147279 3.401609 2.077562 1.076027 10 H 2.379358 3.305671 3.555353 2.713948 2.137042 11 H 2.475591 3.411610 4.136130 3.358628 2.147738 12 H 1.078995 2.137042 2.713948 3.555353 3.305671 13 H 3.401965 2.106998 1.072797 2.666801 3.409840 14 H 2.703387 2.100447 1.072649 2.444047 3.197983 15 H 3.379329 3.197983 2.444047 1.072649 2.100447 16 H 4.081083 3.409840 2.666801 1.072797 2.106998 6 7 8 9 10 6 C 0.000000 7 H 2.475591 0.000000 8 H 3.287613 2.436313 0.000000 9 H 2.150250 3.729570 3.150790 0.000000 10 H 1.078995 3.000060 4.065610 3.051345 0.000000 11 H 1.077359 2.530817 3.729570 2.436313 1.789482 12 H 2.379358 1.789482 3.051345 4.065610 2.291004 13 H 4.081083 4.246406 2.416887 3.741448 4.493341 14 H 3.379329 3.742612 3.039655 3.979840 3.372932 15 H 2.703387 4.394107 3.979840 3.039655 2.564752 16 H 3.401965 4.958225 3.741448 2.416887 3.776099 11 12 13 14 15 11 H 0.000000 12 H 3.000060 0.000000 13 H 4.958225 3.776099 0.000000 14 H 4.394107 2.564752 1.817712 0.000000 15 H 3.742612 3.372932 2.954112 2.094593 0.000000 16 H 4.246406 4.493341 2.588902 2.954112 1.817712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5220391 3.7591882 2.3771701 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7712008143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.617244535 A.U. after 11 cycles Convg = 0.3473D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004468477 -0.036534174 0.003381932 2 6 -0.005332539 -0.001588540 -0.002202156 3 6 0.000745974 0.030918437 0.000274936 4 6 0.000745974 -0.030918436 0.000274936 5 6 -0.005332540 0.001588538 -0.002202156 6 6 0.004468478 0.036534174 0.003381931 7 1 -0.000283234 -0.000967691 0.000221628 8 1 -0.000135203 0.000575774 0.000002654 9 1 -0.000135203 -0.000575774 0.000002654 10 1 0.000348456 -0.000964531 -0.000821573 11 1 -0.000283235 0.000967691 0.000221629 12 1 0.000348456 0.000964532 -0.000821573 13 1 -0.000105172 0.001560203 0.000035843 14 1 0.000293241 -0.000995122 -0.000893263 15 1 0.000293241 0.000995122 -0.000893264 16 1 -0.000105172 -0.001560203 0.000035842 ------------------------------------------------------------------- Cartesian Forces: Max 0.036534174 RMS 0.009928923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 1.16419 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222311 0.958037 0.195748 2 6 0 -0.025699 1.386981 -0.409457 3 6 0 -1.197573 1.170874 0.182383 4 6 0 -1.197573 -1.170874 0.182383 5 6 0 -0.025699 -1.386981 -0.409457 6 6 0 1.222311 -0.958037 0.195748 7 1 0 2.118748 1.256808 -0.323530 8 1 0 -0.009584 1.580014 -1.467771 9 1 0 -0.009584 -1.580014 -1.467771 10 1 0 1.296538 -1.152000 1.255458 11 1 0 2.118748 -1.256808 -0.323530 12 1 0 1.296538 1.152000 1.255458 13 1 0 -2.126852 1.308014 -0.335535 14 1 0 -1.267154 1.040315 1.244318 15 1 0 -1.267154 -1.040315 1.244318 16 1 0 -2.126852 -1.308014 -0.335535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451824 0.000000 3 C 2.429262 1.330513 0.000000 4 C 3.223085 2.875097 2.341747 0.000000 5 C 2.724502 2.773961 2.875097 1.330513 0.000000 6 C 1.916074 2.724502 3.223085 2.429262 1.451824 7 H 1.078199 2.150112 3.355789 4.140962 3.405239 8 H 2.161414 1.075894 2.074059 3.420776 3.150134 9 H 3.275142 3.150134 3.420776 2.074059 1.075894 10 H 2.362362 3.311597 3.573209 2.715223 2.139035 11 H 2.445156 3.405239 4.140962 3.355789 2.150112 12 H 1.079869 2.139035 2.715223 3.573209 3.311597 13 H 3.409052 2.103935 1.072663 2.697532 3.418085 14 H 2.702536 2.096750 1.072190 2.453957 3.188722 15 H 3.360111 3.188722 2.453957 1.072190 2.096750 16 H 4.078497 3.418085 2.697532 1.072663 2.103935 6 7 8 9 10 6 C 0.000000 7 H 2.445156 0.000000 8 H 3.275142 2.437939 0.000000 9 H 2.161414 3.726478 3.160027 0.000000 10 H 1.079869 2.995261 4.072570 3.050430 0.000000 11 H 1.078199 2.513615 3.726478 2.437939 1.783316 12 H 2.362362 1.783316 3.050430 4.072570 2.304000 13 H 4.078497 4.245926 2.416354 3.755727 4.505832 14 H 3.360111 3.737559 3.037792 3.975302 3.373261 15 H 2.702536 4.381695 3.975302 3.037792 2.566148 16 H 3.409052 4.960199 3.755727 2.416354 3.778253 11 12 13 14 15 11 H 0.000000 12 H 2.995261 0.000000 13 H 4.960199 3.778253 0.000000 14 H 4.381695 2.566148 1.818427 0.000000 15 H 3.737559 3.373261 2.957983 2.080631 0.000000 16 H 4.245926 4.505832 2.616028 2.957983 1.818427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5161696 3.7594414 2.3758340 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7587821912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623290750 A.U. after 11 cycles Convg = 0.2991D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003789564 -0.038426436 0.003127496 2 6 -0.004172343 -0.002269818 -0.002373509 3 6 0.000271471 0.032059276 0.000580301 4 6 0.000271472 -0.032059275 0.000580301 5 6 -0.004172343 0.002269817 -0.002373509 6 6 0.003789565 0.038426435 0.003127496 7 1 -0.000240894 -0.001366570 0.000157300 8 1 0.000005916 0.000690274 0.000014143 9 1 0.000005916 -0.000690274 0.000014142 10 1 0.000343631 -0.000598086 -0.000803299 11 1 -0.000240895 0.001366570 0.000157300 12 1 0.000343631 0.000598087 -0.000803298 13 1 -0.000179813 0.002234621 0.000096490 14 1 0.000182468 -0.000703153 -0.000798922 15 1 0.000182468 0.000703153 -0.000798922 16 1 -0.000179813 -0.002234621 0.000096490 ------------------------------------------------------------------- Cartesian Forces: Max 0.038426436 RMS 0.010341832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 1.45526 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224418 0.934620 0.197312 2 6 0 -0.028010 1.385443 -0.410849 3 6 0 -1.197533 1.190382 0.182561 4 6 0 -1.197533 -1.190382 0.182561 5 6 0 -0.028010 -1.385443 -0.410849 6 6 0 1.224418 -0.934620 0.197312 7 1 0 2.117297 1.245542 -0.322584 8 1 0 -0.009044 1.585286 -1.467751 9 1 0 -0.009044 -1.585286 -1.467751 10 1 0 1.299057 -1.155363 1.252465 11 1 0 2.117297 -1.245542 -0.322584 12 1 0 1.299057 1.155363 1.252465 13 1 0 -2.127532 1.326141 -0.334381 14 1 0 -1.266081 1.035924 1.240977 15 1 0 -1.266081 -1.035924 1.240977 16 1 0 -2.127532 -1.326141 -0.334381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463447 0.000000 3 C 2.435463 1.325884 0.000000 4 C 3.222064 2.890465 2.380763 0.000000 5 C 2.705759 2.770885 2.890465 1.325884 0.000000 6 C 1.869241 2.705759 3.222064 2.435463 1.463447 7 H 1.078979 2.151675 3.353552 4.144514 3.395912 8 H 2.171919 1.075797 2.071710 3.440983 3.153193 9 H 3.262482 3.153193 3.440983 2.071710 1.075797 10 H 2.342423 3.314123 3.588896 2.716410 2.140247 11 H 2.412599 3.395912 4.144514 3.353552 2.151675 12 H 1.080577 2.140247 2.716410 3.588896 3.314123 13 H 3.416366 2.101751 1.072640 2.732218 3.430237 14 H 2.702237 2.093684 1.071822 2.466046 3.181881 15 H 3.342883 3.181881 2.466046 1.071822 2.093684 16 H 4.077906 3.430237 2.732218 1.072640 2.101751 6 7 8 9 10 6 C 0.000000 7 H 2.412599 0.000000 8 H 3.262482 2.438885 0.000000 9 H 2.171919 3.721065 3.170571 0.000000 10 H 1.080577 2.985740 4.076991 3.048859 0.000000 11 H 1.078979 2.491085 3.721065 2.438885 1.777197 12 H 2.342423 1.777197 3.048859 4.076991 2.310725 13 H 4.077905 4.245611 2.416542 3.774775 4.518568 14 H 3.342883 3.733083 3.036305 3.973423 3.373693 15 H 2.702237 4.370018 3.973423 3.036305 2.567943 16 H 3.416366 4.963091 3.774775 2.416542 3.780048 11 12 13 14 15 11 H 0.000000 12 H 2.985740 0.000000 13 H 4.963091 3.780048 0.000000 14 H 4.370018 2.567943 1.818812 0.000000 15 H 3.733083 3.373693 2.967020 2.071849 0.000000 16 H 4.245611 4.518568 2.652283 2.967020 1.818812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5107466 3.7589740 2.3742994 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7600211897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.629443894 A.U. after 11 cycles Convg = 0.2404D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002799884 -0.037907914 0.002615275 2 6 -0.002874569 -0.002879464 -0.002342411 3 6 -0.000062965 0.031820263 0.000797812 4 6 -0.000062965 -0.031820262 0.000797812 5 6 -0.002874570 0.002879463 -0.002342411 6 6 0.002799885 0.037907914 0.002615274 7 1 -0.000201309 -0.001664744 0.000086998 8 1 0.000159995 0.000752269 0.000046965 9 1 0.000159995 -0.000752269 0.000046965 10 1 0.000322497 -0.000217721 -0.000703479 11 1 -0.000201309 0.001664744 0.000086999 12 1 0.000322497 0.000217721 -0.000703479 13 1 -0.000189783 0.002856065 0.000162632 14 1 0.000046249 -0.000372561 -0.000663792 15 1 0.000046249 0.000372561 -0.000663792 16 1 -0.000189783 -0.002856064 0.000162632 ------------------------------------------------------------------- Cartesian Forces: Max 0.037907914 RMS 0.010205718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29108 NET REACTION COORDINATE UP TO THIS POINT = 1.74634 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225942 0.911583 0.198650 2 6 0 -0.029524 1.383526 -0.412231 3 6 0 -1.197715 1.209933 0.182939 4 6 0 -1.197715 -1.209933 0.182939 5 6 0 -0.029524 -1.383526 -0.412231 6 6 0 1.225942 -0.911583 0.198650 7 1 0 2.115784 1.232126 -0.322034 8 1 0 -0.007423 1.591042 -1.467518 9 1 0 -0.007423 -1.591042 -1.467518 10 1 0 1.301371 -1.156005 1.249142 11 1 0 2.115784 -1.232126 -0.322034 12 1 0 1.301371 1.156005 1.249142 13 1 0 -2.128005 1.349116 -0.332682 14 1 0 -1.265928 1.033970 1.237782 15 1 0 -1.265928 -1.033970 1.237782 16 1 0 -2.128005 -1.349116 -0.332682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473804 0.000000 3 C 2.442002 1.322510 0.000000 4 C 3.221055 2.906016 2.419866 0.000000 5 C 2.686428 2.767052 2.906016 1.322510 0.000000 6 C 1.823167 2.686428 3.221055 2.442002 1.473804 7 H 1.079666 2.152534 3.351830 4.147038 3.384098 8 H 2.181506 1.075724 2.070277 3.462119 3.156291 9 H 3.249683 3.156291 3.462118 2.070277 1.075724 10 H 2.320376 3.313708 3.602761 2.717559 2.140843 11 H 2.378743 3.384098 4.147038 3.351830 2.152534 12 H 1.081186 2.140843 2.717559 3.602761 3.313708 13 H 3.423844 2.100270 1.072696 2.771288 3.446344 14 H 2.702626 2.091274 1.071592 2.480412 3.177345 15 H 3.327820 3.177345 2.480413 1.071592 2.091274 16 H 4.079465 3.446344 2.771288 1.072696 2.100270 6 7 8 9 10 6 C 0.000000 7 H 2.378743 0.000000 8 H 3.249683 2.439050 0.000000 9 H 2.181506 3.713545 3.182083 0.000000 10 H 1.081186 2.972378 4.079148 3.046710 0.000000 11 H 1.079666 2.464251 3.713545 2.439050 1.771343 12 H 2.320376 1.771343 3.046710 4.079148 2.312010 13 H 4.079465 4.245415 2.417281 3.798585 4.531933 14 H 3.327820 3.729378 3.035261 3.974062 3.374484 15 H 2.702626 4.359379 3.974062 3.035261 2.570223 16 H 3.423844 4.967159 3.798585 2.417281 3.781545 11 12 13 14 15 11 H 0.000000 12 H 2.972378 0.000000 13 H 4.967159 3.781545 0.000000 14 H 4.359379 2.570223 1.819025 0.000000 15 H 3.729378 3.374484 2.981381 2.067939 0.000000 16 H 4.245415 4.531933 2.698233 2.981381 1.819025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5062893 3.7569686 2.3723751 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7734740931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.635440310 A.U. after 11 cycles Convg = 0.1997D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711004 -0.035404903 0.002017969 2 6 -0.001750109 -0.003332952 -0.002125818 3 6 -0.000142815 0.030752118 0.000913446 4 6 -0.000142814 -0.030752117 0.000913446 5 6 -0.001750110 0.003332951 -0.002125818 6 6 0.001711005 0.035404903 0.002017969 7 1 -0.000170560 -0.001801001 0.000017129 8 1 0.000302007 0.000768714 0.000088060 9 1 0.000302007 -0.000768714 0.000088060 10 1 0.000286093 0.000107633 -0.000587251 11 1 -0.000170561 0.001801001 0.000017129 12 1 0.000286093 -0.000107633 -0.000587251 13 1 -0.000140409 0.003360935 0.000220966 14 1 -0.000095211 -0.000046930 -0.000544501 15 1 -0.000095211 0.000046931 -0.000544501 16 1 -0.000140409 -0.003360935 0.000220966 ------------------------------------------------------------------- Cartesian Forces: Max 0.035404903 RMS 0.009664838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29108 NET REACTION COORDINATE UP TO THIS POINT = 2.03742 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226865 0.889339 0.199745 2 6 0 -0.030413 1.381263 -0.413537 3 6 0 -1.197936 1.229808 0.183464 4 6 0 -1.197936 -1.229809 0.183464 5 6 0 -0.030413 -1.381263 -0.413537 6 6 0 1.226865 -0.889339 0.199745 7 1 0 2.114148 1.217420 -0.321879 8 1 0 -0.004730 1.597166 -1.467007 9 1 0 -0.004730 -1.597166 -1.467007 10 1 0 1.303443 -1.154311 1.245645 11 1 0 2.114148 -1.217420 -0.321879 12 1 0 1.303443 1.154311 1.245645 13 1 0 -2.128028 1.376993 -0.330562 14 1 0 -1.266792 1.034471 1.234727 15 1 0 -1.266792 -1.034471 1.234727 16 1 0 -2.128028 -1.376993 -0.330562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482852 0.000000 3 C 2.448642 1.320023 0.000000 4 C 3.220359 2.921851 2.459617 0.000000 5 C 2.666926 2.762526 2.921851 1.320023 0.000000 6 C 1.778679 2.666926 3.220359 2.448642 1.482852 7 H 1.080278 2.152762 3.350437 4.149000 3.370563 8 H 2.189956 1.075673 2.069480 3.484190 3.159350 9 H 3.236912 3.159350 3.484190 2.069480 1.075673 10 H 2.297015 3.310769 3.615129 2.718608 2.140926 11 H 2.344739 3.370563 4.149000 3.350437 2.152762 12 H 1.081657 2.140926 2.718608 3.615129 3.310769 13 H 3.431375 2.099260 1.072826 2.815086 3.466244 14 H 2.703808 2.089420 1.071472 2.497370 3.175087 15 H 3.315201 3.175087 2.497370 1.071472 2.089420 16 H 4.083233 3.466244 2.815086 1.072826 2.099260 6 7 8 9 10 6 C 0.000000 7 H 2.344739 0.000000 8 H 3.236912 2.438272 0.000000 9 H 2.189956 3.704437 3.194331 0.000000 10 H 1.081657 2.956262 4.079268 3.043998 0.000000 11 H 1.080278 2.434840 3.704437 2.438272 1.765888 12 H 2.297015 1.765888 3.043998 4.079268 2.308622 13 H 4.083233 4.245185 2.418342 3.826947 4.546089 14 H 3.315201 3.726560 3.034600 3.977145 3.375943 15 H 2.703808 4.350263 3.977145 3.034600 2.573051 16 H 3.431375 4.972636 3.826947 2.418342 3.782725 11 12 13 14 15 11 H 0.000000 12 H 2.956262 0.000000 13 H 4.972636 3.782725 0.000000 14 H 4.350263 2.573051 1.819114 0.000000 15 H 3.726560 3.375943 3.001168 2.068941 0.000000 16 H 4.245185 4.546089 2.753986 3.001168 1.819114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5034013 3.7522841 2.3697437 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7953963540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.641082395 A.U. after 11 cycles Convg = 0.1917D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680810 -0.031281544 0.001383203 2 6 -0.000832140 -0.003544595 -0.001822573 3 6 -0.000084334 0.029193795 0.000949213 4 6 -0.000084333 -0.029193794 0.000949213 5 6 -0.000832140 0.003544594 -0.001822574 6 6 0.000680811 0.031281545 0.001383202 7 1 -0.000166532 -0.001765584 -0.000032768 8 1 0.000410994 0.000744237 0.000130046 9 1 0.000410994 -0.000744237 0.000130046 10 1 0.000239251 0.000313207 -0.000441687 11 1 -0.000166532 0.001765584 -0.000032768 12 1 0.000239251 -0.000313207 -0.000441687 13 1 -0.000024965 0.003722473 0.000270870 14 1 -0.000223084 0.000238090 -0.000436304 15 1 -0.000223084 -0.000238090 -0.000436304 16 1 -0.000024965 -0.003722473 0.000270870 ------------------------------------------------------------------- Cartesian Forces: Max 0.031281545 RMS 0.008825011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29107 NET REACTION COORDINATE UP TO THIS POINT = 2.32849 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227188 0.868434 0.200590 2 6 0 -0.030776 1.378726 -0.414752 3 6 0 -1.198101 1.250354 0.184111 4 6 0 -1.198101 -1.250354 0.184111 5 6 0 -0.030776 -1.378726 -0.414752 6 6 0 1.227188 -0.868434 0.200590 7 1 0 2.112302 1.202240 -0.322093 8 1 0 -0.001032 1.603584 -1.466203 9 1 0 -0.001032 -1.603584 -1.466203 10 1 0 1.305230 -1.151090 1.242146 11 1 0 2.112302 -1.202240 -0.322093 12 1 0 1.305230 1.151090 1.242146 13 1 0 -2.127303 1.410203 -0.328082 14 1 0 -1.268706 1.037349 1.231822 15 1 0 -1.268706 -1.037349 1.231822 16 1 0 -2.127303 -1.410203 -0.328082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490475 0.000000 3 C 2.455232 1.318243 0.000000 4 C 3.220491 2.938256 2.500709 0.000000 5 C 2.647799 2.757451 2.938256 1.318243 0.000000 6 C 1.736867 2.647799 3.220491 2.455232 1.490475 7 H 1.080764 2.152328 3.349228 4.150931 3.356002 8 H 2.197082 1.075638 2.069126 3.507346 3.162373 9 H 3.224530 3.162373 3.507346 2.069126 1.075638 10 H 2.273633 3.306084 3.626713 2.719552 2.140570 11 H 2.311777 3.356002 4.150931 3.349228 2.152328 12 H 1.082047 2.140570 2.719552 3.626713 3.306084 13 H 3.438839 2.098554 1.072990 2.864318 3.490137 14 H 2.705819 2.088112 1.071473 2.517194 3.175073 15 H 3.305288 3.175073 2.517195 1.071473 2.088112 16 H 4.089534 3.490137 2.864318 1.072990 2.098554 6 7 8 9 10 6 C 0.000000 7 H 2.311777 0.000000 8 H 3.224530 2.436441 0.000000 9 H 2.197082 3.694295 3.207168 0.000000 10 H 1.082047 2.938770 4.077954 3.040761 0.000000 11 H 1.080764 2.404479 3.694295 2.436441 1.760916 12 H 2.273633 1.760916 3.040761 4.077954 2.302181 13 H 4.089534 4.244707 2.419452 3.859956 4.561592 14 H 3.305288 3.724655 3.034297 3.982569 3.378538 15 H 2.705819 4.342997 3.982569 3.034297 2.576469 16 H 3.438839 4.979874 3.859956 2.419452 3.783522 11 12 13 14 15 11 H 0.000000 12 H 2.938770 0.000000 13 H 4.979874 3.783522 0.000000 14 H 4.342997 2.576469 1.819205 0.000000 15 H 3.724655 3.378538 3.026713 2.074697 0.000000 16 H 4.244707 4.561592 2.820405 3.026713 1.819205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5024208 3.7433208 2.3658626 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8109509178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646223441 A.U. after 11 cycles Convg = 0.2002D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203617 -0.025928844 0.000830761 2 6 -0.000237306 -0.003443086 -0.001466458 3 6 0.000144619 0.027349251 0.000914055 4 6 0.000144619 -0.027349251 0.000914055 5 6 -0.000237306 0.003443086 -0.001466458 6 6 -0.000203617 0.025928844 0.000830761 7 1 -0.000160323 -0.001553508 -0.000078061 8 1 0.000480777 0.000690207 0.000164086 9 1 0.000480777 -0.000690207 0.000164086 10 1 0.000179822 0.000404595 -0.000311355 11 1 -0.000160323 0.001553508 -0.000078061 12 1 0.000179822 -0.000404595 -0.000311355 13 1 0.000129363 0.003908768 0.000307757 14 1 -0.000333335 0.000487980 -0.000360784 15 1 -0.000333335 -0.000487980 -0.000360784 16 1 0.000129362 -0.003908768 0.000307756 ------------------------------------------------------------------- Cartesian Forces: Max 0.027349251 RMS 0.007786950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29103 NET REACTION COORDINATE UP TO THIS POINT = 2.61952 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226928 0.849564 0.201191 2 6 0 -0.030774 1.376081 -0.415852 3 6 0 -1.198063 1.271994 0.184857 4 6 0 -1.198063 -1.271994 0.184857 5 6 0 -0.030774 -1.376080 -0.415852 6 6 0 1.226928 -0.849564 0.201191 7 1 0 2.110175 1.187822 -0.322654 8 1 0 0.003578 1.610244 -1.465104 9 1 0 0.003578 -1.610244 -1.465104 10 1 0 1.306609 -1.146936 1.238753 11 1 0 2.110175 -1.187822 -0.322654 12 1 0 1.306609 1.146936 1.238753 13 1 0 -2.125506 1.448802 -0.325379 14 1 0 -1.271762 1.042913 1.229022 15 1 0 -1.271762 -1.042913 1.229022 16 1 0 -2.125506 -1.448802 -0.325379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496588 0.000000 3 C 2.461563 1.316908 0.000000 4 C 3.222088 2.955623 2.543987 0.000000 5 C 2.629838 2.752161 2.955623 1.316908 0.000000 6 C 1.699128 2.629838 3.222088 2.461563 1.496588 7 H 1.081184 2.151230 3.347998 4.153637 3.341549 8 H 2.202671 1.075613 2.068991 3.531799 3.165477 9 H 3.213064 3.165477 3.531799 2.068991 1.075613 10 H 2.251421 3.300292 3.638035 2.720243 2.139818 11 H 2.281553 3.341549 4.153637 3.347998 2.151230 12 H 1.082273 2.139818 2.720243 3.638036 3.300292 13 H 3.446037 2.097945 1.073197 2.919455 3.517961 14 H 2.708739 2.087261 1.071537 2.540572 3.177607 15 H 3.298690 3.177608 2.540572 1.071537 2.087261 16 H 4.098606 3.517961 2.919455 1.073197 2.097945 6 7 8 9 10 6 C 0.000000 7 H 2.281553 0.000000 8 H 3.213064 2.433390 0.000000 9 H 2.202671 3.684036 3.220489 0.000000 10 H 1.082273 2.921439 4.075633 3.037004 0.000000 11 H 1.081184 2.375645 3.684036 2.433390 1.756526 12 H 2.251421 1.756526 3.037004 4.075633 2.293872 13 H 4.098606 4.243715 2.420338 3.897401 4.578622 14 H 3.298690 3.723734 3.034250 3.990495 3.382829 15 H 2.708740 4.338361 3.990495 3.034250 2.580487 16 H 3.446037 4.989268 3.897401 2.420338 3.783788 11 12 13 14 15 11 H 0.000000 12 H 2.921439 0.000000 13 H 4.989268 3.783788 0.000000 14 H 4.338361 2.580487 1.819282 0.000000 15 H 3.723734 3.382829 3.058380 2.085826 0.000000 16 H 4.243715 4.578622 2.897604 3.058380 1.819282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037831 3.7280665 2.3600275 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7998424686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.650770686 A.U. after 11 cycles Convg = 0.2145D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855028 -0.019857612 0.000324247 2 6 0.000139767 -0.002971338 -0.001150402 3 6 0.000358714 0.025313062 0.000826859 4 6 0.000358714 -0.025313061 0.000826859 5 6 0.000139767 0.002971338 -0.001150402 6 6 -0.000855028 0.019857612 0.000324247 7 1 -0.000170134 -0.001233409 -0.000094262 8 1 0.000500736 0.000609002 0.000183322 9 1 0.000500736 -0.000609002 0.000183322 10 1 0.000113140 0.000366677 -0.000147417 11 1 -0.000170134 0.001233409 -0.000094262 12 1 0.000113140 -0.000366677 -0.000147417 13 1 0.000321873 0.003916606 0.000337896 14 1 -0.000409069 0.000688811 -0.000280244 15 1 -0.000409069 -0.000688811 -0.000280244 16 1 0.000321873 -0.003916606 0.000337896 ------------------------------------------------------------------- Cartesian Forces: Max 0.025313062 RMS 0.006663200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29093 NET REACTION COORDINATE UP TO THIS POINT = 2.91045 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226118 0.833654 0.201560 2 6 0 -0.030481 1.373617 -0.416873 3 6 0 -1.197781 1.295030 0.185707 4 6 0 -1.197781 -1.295030 0.185707 5 6 0 -0.030481 -1.373617 -0.416873 6 6 0 1.226118 -0.833654 0.201560 7 1 0 2.107761 1.175077 -0.323477 8 1 0 0.008890 1.617036 -1.463808 9 1 0 0.008890 -1.617036 -1.463808 10 1 0 1.307421 -1.142959 1.235685 11 1 0 2.107761 -1.175077 -0.323477 12 1 0 1.307421 1.142959 1.235685 13 1 0 -2.122314 1.492992 -0.322512 14 1 0 -1.275907 1.051370 1.226390 15 1 0 -1.275907 -1.051370 1.226390 16 1 0 -2.122314 -1.492992 -0.322512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501020 0.000000 3 C 2.467469 1.316004 0.000000 4 C 3.225962 2.974452 2.590060 0.000000 5 C 2.614105 2.747233 2.974452 1.316004 0.000000 6 C 1.667307 2.614105 3.225962 2.467469 1.501020 7 H 1.081447 2.149469 3.346679 4.157800 3.328159 8 H 2.206532 1.075581 2.068971 3.557679 3.168852 9 H 3.203276 3.168852 3.557679 2.068971 1.075581 10 H 2.232268 3.294554 3.649970 2.720591 2.138723 11 H 2.255650 3.328159 4.157800 3.346679 2.149469 12 H 1.082448 2.138723 2.720591 3.649970 3.294554 13 H 3.452735 2.097360 1.073423 2.980959 3.549946 14 H 2.712527 2.086922 1.071679 2.568018 3.183074 15 H 3.296016 3.183074 2.568018 1.071679 2.086922 16 H 4.110952 3.549946 2.980959 1.073423 2.097360 6 7 8 9 10 6 C 0.000000 7 H 2.255650 0.000000 8 H 3.203276 2.429185 0.000000 9 H 2.206532 3.674440 3.234072 0.000000 10 H 1.082448 2.905997 4.073207 3.032852 0.000000 11 H 1.081447 2.350154 3.674440 2.429185 1.752872 12 H 2.232268 1.752872 3.032852 4.073207 2.285919 13 H 4.110952 4.242005 2.420738 3.939145 4.597749 14 H 3.296016 3.723788 3.034443 4.001032 3.389506 15 H 2.712527 4.336861 4.001032 3.034443 2.584968 16 H 3.452735 5.001212 3.939145 2.420738 3.783330 11 12 13 14 15 11 H 0.000000 12 H 2.905997 0.000000 13 H 5.001212 3.783330 0.000000 14 H 4.336861 2.584968 1.819487 0.000000 15 H 3.723788 3.389506 3.096656 2.102740 0.000000 16 H 4.242005 4.597749 2.985984 3.096656 1.819487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5075429 3.7042606 2.3513666 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7278832219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.654700006 A.U. after 11 cycles Convg = 0.2259D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001272918 -0.013877984 0.000006469 2 6 0.000184884 -0.002124761 -0.000857279 3 6 0.000638941 0.023171557 0.000662888 4 6 0.000638941 -0.023171557 0.000662888 5 6 0.000184884 0.002124761 -0.000857280 6 6 -0.001272918 0.013877984 0.000006469 7 1 -0.000140670 -0.000835149 -0.000113677 8 1 0.000474674 0.000520179 0.000173170 9 1 0.000474674 -0.000520179 0.000173170 10 1 0.000045051 0.000276624 -0.000022822 11 1 -0.000140670 0.000835149 -0.000113677 12 1 0.000045051 -0.000276623 -0.000022822 13 1 0.000520373 0.003722722 0.000364085 14 1 -0.000450336 0.000861225 -0.000212835 15 1 -0.000450335 -0.000861225 -0.000212835 16 1 0.000520373 -0.003722722 0.000364085 ------------------------------------------------------------------- Cartesian Forces: Max 0.023171557 RMS 0.005604530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 3.20123 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224863 0.821334 0.201739 2 6 0 -0.030150 1.371813 -0.417813 3 6 0 -1.197093 1.319561 0.186626 4 6 0 -1.197093 -1.319561 0.186626 5 6 0 -0.030150 -1.371813 -0.417813 6 6 0 1.224863 -0.821334 0.201739 7 1 0 2.105151 1.165601 -0.324378 8 1 0 0.014538 1.623791 -1.462466 9 1 0 0.014538 -1.623791 -1.462466 10 1 0 1.307440 -1.139436 1.233087 11 1 0 2.105151 -1.165601 -0.324378 12 1 0 1.307440 1.139436 1.233087 13 1 0 -2.117539 1.540942 -0.319751 14 1 0 -1.281057 1.063354 1.223966 15 1 0 -1.281057 -1.063354 1.223966 16 1 0 -2.117539 -1.540942 -0.319751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503971 0.000000 3 C 2.472717 1.315231 0.000000 4 C 3.232573 2.995096 2.639122 0.000000 5 C 2.601691 2.743627 2.995096 1.315231 0.000000 6 C 1.642667 2.601691 3.232573 2.472717 1.503971 7 H 1.081769 2.147268 3.345092 4.164368 3.317636 8 H 2.208710 1.075542 2.068843 3.584812 3.172845 9 H 3.195794 3.172845 3.584812 2.068843 1.075542 10 H 2.217006 3.289527 3.662571 2.720332 2.137432 11 H 2.235982 3.317636 4.164368 3.345092 2.147268 12 H 1.082445 2.137432 2.720332 3.662571 3.289527 13 H 3.458531 2.096524 1.073615 3.047313 3.584823 14 H 2.717197 2.086948 1.071804 2.600271 3.192217 15 H 3.297974 3.192217 2.600271 1.071804 2.086948 16 H 4.126009 3.584823 3.047313 1.073615 2.096524 6 7 8 9 10 6 C 0.000000 7 H 2.235982 0.000000 8 H 3.195794 2.424013 0.000000 9 H 2.208710 3.666962 3.247582 0.000000 10 H 1.082445 2.894000 4.070997 3.028564 0.000000 11 H 1.081769 2.331202 3.666962 2.424013 1.750064 12 H 2.217006 1.750064 3.028564 4.070997 2.278872 13 H 4.126009 4.239340 2.420416 3.983351 4.618031 14 H 3.297974 3.724812 3.034727 4.014503 3.398924 15 H 2.717197 4.339587 4.014503 3.034727 2.589631 16 H 3.458531 5.015626 3.983351 2.420416 3.781929 11 12 13 14 15 11 H 0.000000 12 H 2.894000 0.000000 13 H 5.015626 3.781930 0.000000 14 H 4.339587 2.589631 1.819575 0.000000 15 H 3.724812 3.398924 3.140879 2.126709 0.000000 16 H 4.239340 4.618031 3.081884 3.140879 1.819575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5138380 3.6705244 2.3393179 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5701695057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.658061109 A.U. after 10 cycles Convg = 0.9773D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001413279 -0.008768363 -0.000294594 2 6 0.000254871 -0.001034355 -0.000691778 3 6 0.000677265 0.020937305 0.000497823 4 6 0.000677265 -0.020937305 0.000497824 5 6 0.000254871 0.001034355 -0.000691779 6 6 -0.001413278 0.008768363 -0.000294594 7 1 -0.000156881 -0.000547312 -0.000067341 8 1 0.000400424 0.000420725 0.000131217 9 1 0.000400424 -0.000420725 0.000131218 10 1 -0.000013048 0.000129004 0.000144927 11 1 -0.000156881 0.000547312 -0.000067341 12 1 -0.000013048 -0.000129004 0.000144927 13 1 0.000675854 0.003408338 0.000368371 14 1 -0.000425207 0.000972423 -0.000088624 15 1 -0.000425207 -0.000972423 -0.000088625 16 1 0.000675854 -0.003408338 0.000368370 ------------------------------------------------------------------- Cartesian Forces: Max 0.020937305 RMS 0.004715770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 3.49190 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223231 0.812871 0.201769 2 6 0 -0.029711 1.371106 -0.418779 3 6 0 -1.196143 1.345125 0.187626 4 6 0 -1.196143 -1.345125 0.187626 5 6 0 -0.029711 -1.371106 -0.418779 6 6 0 1.223231 -0.812871 0.201769 7 1 0 2.102573 1.158437 -0.325102 8 1 0 0.020064 1.630191 -1.461381 9 1 0 0.020064 -1.630191 -1.461381 10 1 0 1.306582 -1.137562 1.231226 11 1 0 2.102573 -1.158437 -0.325102 12 1 0 1.306582 1.137562 1.231226 13 1 0 -2.111312 1.591751 -0.316979 14 1 0 -1.286579 1.078517 1.222002 15 1 0 -1.286579 -1.078517 1.222002 16 1 0 -2.111312 -1.591751 -0.316979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505512 0.000000 3 C 2.477269 1.314902 0.000000 4 C 3.241993 3.017648 2.690250 0.000000 5 C 2.593202 2.742212 3.017648 1.314902 0.000000 6 C 1.625743 2.593202 3.241993 2.477269 1.505512 7 H 1.081781 2.144909 3.343541 4.172797 3.309682 8 H 2.209455 1.075464 2.068731 3.612602 3.177622 9 H 3.190961 3.177622 3.612602 2.068731 1.075464 10 H 2.207016 3.286580 3.676475 2.719525 2.136056 11 H 2.221912 3.309682 4.172797 3.343541 2.144909 12 H 1.082660 2.136056 2.719525 3.676475 3.286580 13 H 3.463370 2.095737 1.073772 3.117275 3.622423 14 H 2.722239 2.087460 1.072004 2.636693 3.205079 15 H 3.304144 3.205079 2.636693 1.072004 2.087460 16 H 4.143728 3.622423 3.117275 1.073772 2.095737 6 7 8 9 10 6 C 0.000000 7 H 2.221912 0.000000 8 H 3.190961 2.418786 0.000000 9 H 2.209455 3.661205 3.260383 0.000000 10 H 1.082660 2.885717 4.070100 3.024557 0.000000 11 H 1.081781 2.316874 3.661205 2.418786 1.748196 12 H 2.207015 1.748196 3.024557 4.070100 2.275123 13 H 4.143728 4.236113 2.419484 4.029061 4.639837 14 H 3.304144 3.726428 3.035162 4.030504 3.411095 15 H 2.722239 4.345554 4.030504 3.035162 2.593850 16 H 3.463370 5.031941 4.029061 2.419484 3.779581 11 12 13 14 15 11 H 0.000000 12 H 2.885717 0.000000 13 H 5.031941 3.779581 0.000000 14 H 4.345554 2.593850 1.819906 0.000000 15 H 3.726428 3.411095 3.190451 2.157033 0.000000 16 H 4.236113 4.639837 3.183502 3.190451 1.819906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5219500 3.6271857 2.3238378 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3054197606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.660948203 A.U. after 10 cycles Convg = 0.9203D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483040 -0.005303486 -0.000184664 2 6 -0.000053024 0.000125893 -0.000487114 3 6 0.000925706 0.018786974 0.000230083 4 6 0.000925706 -0.018786973 0.000230083 5 6 -0.000053024 -0.000125893 -0.000487114 6 6 -0.001483041 0.005303486 -0.000184663 7 1 -0.000054044 -0.000224948 -0.000090691 8 1 0.000313979 0.000359868 0.000048522 9 1 0.000313979 -0.000359868 0.000048522 10 1 -0.000050900 0.000100783 0.000112859 11 1 -0.000054044 0.000224948 -0.000090692 12 1 -0.000050900 -0.000100783 0.000112859 13 1 0.000773439 0.002942252 0.000365158 14 1 -0.000372115 0.001067486 0.000005848 15 1 -0.000372115 -0.001067487 0.000005847 16 1 0.000773439 -0.002942252 0.000365158 ------------------------------------------------------------------- Cartesian Forces: Max 0.018786974 RMS 0.004059253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 3.78259 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221423 0.806877 0.201749 2 6 0 -0.029654 1.371927 -0.419681 3 6 0 -1.194629 1.371540 0.188584 4 6 0 -1.194629 -1.371540 0.188584 5 6 0 -0.029654 -1.371927 -0.419681 6 6 0 1.221423 -0.806877 0.201749 7 1 0 2.100121 1.155634 -0.325279 8 1 0 0.025111 1.636450 -1.460655 9 1 0 0.025111 -1.636450 -1.460655 10 1 0 1.304790 -1.135011 1.229820 11 1 0 2.100121 -1.155634 -0.325279 12 1 0 1.304790 1.135011 1.229820 13 1 0 -2.103983 1.640497 -0.314777 14 1 0 -1.292167 1.097536 1.220470 15 1 0 -1.292167 -1.097536 1.220470 16 1 0 -2.103983 -1.640497 -0.314777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506867 0.000000 3 C 2.481194 1.314211 0.000000 4 C 3.253150 3.042000 2.743081 0.000000 5 C 2.588157 2.743854 3.042000 1.314211 0.000000 6 C 1.613755 2.588157 3.253150 2.481194 1.506867 7 H 1.082359 2.142811 3.341564 4.184023 3.306572 8 H 2.209737 1.075453 2.068316 3.640846 3.183859 9 H 3.188196 3.183859 3.640846 2.068316 1.075453 10 H 2.198821 3.284255 3.689725 2.717943 2.134883 11 H 2.213893 3.306572 4.184023 3.341564 2.142811 12 H 1.082383 2.134883 2.717943 3.689725 3.284255 13 H 3.466993 2.094272 1.073608 3.186325 3.659036 14 H 2.727711 2.087899 1.072093 2.677805 3.222154 15 H 3.314018 3.222154 2.677805 1.072093 2.087899 16 H 4.161101 3.659036 3.186325 1.073608 2.094272 6 7 8 9 10 6 C 0.000000 7 H 2.213893 0.000000 8 H 3.188196 2.413696 0.000000 9 H 2.209737 3.659300 3.272899 0.000000 10 H 1.082383 2.880615 4.069057 3.021204 0.000000 11 H 1.082359 2.311269 3.659300 2.413696 1.746799 12 H 2.198821 1.746799 3.021204 4.069057 2.270022 13 H 4.161101 4.231984 2.417870 4.072402 4.659288 14 H 3.314018 3.728315 3.035471 4.049485 3.424695 15 H 2.727711 4.355885 4.049485 3.035471 2.597244 16 H 3.466993 5.049055 4.072402 2.417870 3.776378 11 12 13 14 15 11 H 0.000000 12 H 2.880615 0.000000 13 H 5.049055 3.776378 0.000000 14 H 4.355885 2.597244 1.819571 0.000000 15 H 3.728315 3.424695 3.242353 2.195071 0.000000 16 H 4.231984 4.659288 3.280995 3.242353 1.819571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5321192 3.5766791 2.3057789 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9664551367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.663455534 A.U. after 10 cycles Convg = 0.8465D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341825 -0.002734636 -0.000588807 2 6 0.000414831 0.000984313 -0.000541743 3 6 0.000586442 0.016559746 0.000241503 4 6 0.000586443 -0.016559746 0.000241502 5 6 0.000414830 -0.000984313 -0.000541742 6 6 -0.001341824 0.002734636 -0.000588808 7 1 -0.000202466 -0.000327622 0.000084015 8 1 0.000208030 0.000256040 -0.000008730 9 1 0.000208030 -0.000256040 -0.000008730 10 1 -0.000076947 -0.000092603 0.000352574 11 1 -0.000202467 0.000327623 0.000084015 12 1 -0.000076947 0.000092602 0.000352572 13 1 0.000647418 0.002652092 0.000254824 14 1 -0.000235483 0.001055991 0.000206365 15 1 -0.000235483 -0.001055991 0.000206365 16 1 0.000647418 -0.002652092 0.000254824 ------------------------------------------------------------------- Cartesian Forces: Max 0.016559746 RMS 0.003504885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 4.07343 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219101 0.804112 0.201675 2 6 0 -0.028950 1.373938 -0.420872 3 6 0 -1.193321 1.397653 0.189657 4 6 0 -1.193321 -1.397653 0.189657 5 6 0 -0.028950 -1.373938 -0.420872 6 6 0 1.219101 -0.804112 0.201675 7 1 0 2.098064 1.149285 -0.325227 8 1 0 0.029567 1.641655 -1.460695 9 1 0 0.029567 -1.641655 -1.460695 10 1 0 1.302489 -1.136844 1.229422 11 1 0 2.098064 -1.149285 -0.325227 12 1 0 1.302489 1.136844 1.229422 13 1 0 -2.096104 1.693275 -0.311642 14 1 0 -1.296319 1.117841 1.219879 15 1 0 -1.296319 -1.117841 1.219879 16 1 0 -2.096104 -1.693275 -0.311642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506618 0.000000 3 C 2.484394 1.314939 0.000000 4 C 3.266144 3.067608 2.795307 0.000000 5 C 2.586330 2.747876 3.067608 1.314939 0.000000 6 C 1.608225 2.586330 3.266144 2.484394 1.506618 7 H 1.081362 2.140982 3.340659 4.193473 3.301514 8 H 2.209059 1.075327 2.068491 3.668312 3.190370 9 H 3.187514 3.190370 3.668312 2.068491 1.075327 10 H 2.197846 3.286370 3.705921 2.716284 2.133639 11 H 2.205893 3.301514 4.193473 3.340659 2.140982 12 H 1.083479 2.133639 2.716284 3.705921 3.286370 13 H 3.470545 2.094524 1.074109 3.258858 3.700385 14 H 2.731758 2.088988 1.072502 2.720235 3.241489 15 H 3.325355 3.241489 2.720235 1.072502 2.088988 16 H 4.182227 3.700385 3.258858 1.074109 2.094524 6 7 8 9 10 6 C 0.000000 7 H 2.205893 0.000000 8 H 3.187514 2.410476 0.000000 9 H 2.209059 3.654766 3.283310 0.000000 10 H 1.083479 2.876849 4.071500 3.018591 0.000000 11 H 1.081362 2.298571 3.654766 2.410476 1.746432 12 H 2.197846 1.746432 3.018591 4.071500 2.273687 13 H 4.182227 4.229320 2.416912 4.118320 4.683469 14 H 3.325355 3.729635 3.036088 4.069186 3.440567 15 H 2.731758 4.364522 4.069186 3.036088 2.598895 16 H 3.470545 5.066692 4.118320 2.416912 3.772920 11 12 13 14 15 11 H 0.000000 12 H 2.876849 0.000000 13 H 5.066692 3.772920 0.000000 14 H 4.364522 2.598895 1.821080 0.000000 15 H 3.729635 3.440567 3.299634 2.235683 0.000000 16 H 4.229320 4.683469 3.386550 3.299634 1.821080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5427769 3.5207232 2.2856305 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5271283337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665639229 A.U. after 10 cycles Convg = 0.7111D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001621813 -0.002457053 0.000653891 2 6 -0.000920035 0.001838386 -0.000149797 3 6 0.001505933 0.014995917 -0.000348015 4 6 0.001505932 -0.014995916 -0.000348013 5 6 -0.000920033 -0.001838385 -0.000149798 6 6 -0.001621814 0.002457052 0.000653893 7 1 0.000281861 0.000377578 -0.000240824 8 1 0.000179384 0.000326137 -0.000116519 9 1 0.000179383 -0.000326137 -0.000116519 10 1 -0.000069894 0.000288670 -0.000312149 11 1 0.000281863 -0.000377581 -0.000240825 12 1 -0.000069894 -0.000288667 -0.000312146 13 1 0.000885213 0.001846070 0.000374360 14 1 -0.000240650 0.001148732 0.000139052 15 1 -0.000240650 -0.001148733 0.000139050 16 1 0.000885213 -0.001846070 0.000374360 ------------------------------------------------------------------- Cartesian Forces: Max 0.014995917 RMS 0.003207779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219165 0.803093 0.201732 2 6 0 -0.029500 1.374169 -0.420680 3 6 0 -1.192865 1.397944 0.189475 4 6 0 -1.192865 -1.397944 0.189475 5 6 0 -0.029500 -1.374169 -0.420680 6 6 0 1.219165 -0.803093 0.201732 7 1 0 2.098042 1.152624 -0.325164 8 1 0 0.029427 1.641678 -1.460721 9 1 0 0.029427 -1.641678 -1.460721 10 1 0 1.302509 -1.134425 1.229115 11 1 0 2.098042 -1.152624 -0.325164 12 1 0 1.302510 1.134425 1.229115 13 1 0 -2.095438 1.689773 -0.312113 14 1 0 -1.296595 1.119453 1.219939 15 1 0 -1.296595 -1.119453 1.219939 16 1 0 -2.095438 -1.689773 -0.312113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507544 0.000000 3 C 2.484328 1.313877 0.000000 4 C 3.265363 3.067624 2.795887 0.000000 5 C 2.585929 2.748338 3.067624 1.313877 0.000000 6 C 1.606185 2.585929 3.265363 2.484328 1.507544 7 H 1.082690 2.141177 3.339925 4.195273 3.304579 8 H 2.209627 1.075509 2.067982 3.668303 3.190689 9 H 3.186868 3.190689 3.668303 2.067982 1.075509 10 H 2.194638 3.284679 3.704137 2.716097 2.133905 11 H 2.207911 3.304579 4.195273 3.339925 2.141177 12 H 1.082702 2.133905 2.716097 3.704137 3.284679 13 H 3.469414 2.092724 1.073030 3.255799 3.696976 14 H 2.732376 2.088550 1.072461 2.722114 3.242733 15 H 3.325955 3.242733 2.722114 1.072461 2.088550 16 H 4.179116 3.696976 3.255799 1.073030 2.092724 6 7 8 9 10 6 C 0.000000 7 H 2.207911 0.000000 8 H 3.186869 2.409944 0.000000 9 H 2.209627 3.657429 3.283357 0.000000 10 H 1.082702 2.877368 4.069730 3.018818 0.000000 11 H 1.082690 2.305248 3.657429 2.409944 1.746135 12 H 2.194638 1.746135 3.018818 4.069730 2.268849 13 H 4.179116 4.227762 2.415919 4.114963 4.679479 14 H 3.325955 3.729880 3.035950 4.070396 3.440261 15 H 2.732376 4.367292 4.070396 3.035950 2.599164 16 H 3.469414 5.066031 4.114963 2.415919 3.772246 11 12 13 14 15 11 H 0.000000 12 H 2.877368 0.000000 13 H 5.066031 3.772246 0.000000 14 H 4.367292 2.599164 1.819505 0.000000 15 H 3.729880 3.440261 3.298043 2.238906 0.000000 16 H 4.227762 4.679479 3.379547 3.298043 1.819505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5440603 3.5212738 2.2860675 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5623680229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665648208 A.U. after 8 cycles Convg = 0.9012D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001150060 -0.001303783 -0.000449024 2 6 0.000564049 0.001509247 -0.000654163 3 6 0.000765914 0.014660408 0.000543991 4 6 0.000765914 -0.014660408 0.000543989 5 6 0.000564047 -0.001509247 -0.000654163 6 6 -0.001150059 0.001303783 -0.000449026 7 1 -0.000304903 -0.000277221 0.000178159 8 1 0.000145760 0.000223929 -0.000007583 9 1 0.000145760 -0.000223929 -0.000007583 10 1 -0.000109867 -0.000026281 0.000195433 11 1 -0.000304905 0.000277222 0.000178159 12 1 -0.000109867 0.000026280 0.000195432 13 1 0.000221287 0.002298958 0.000005017 14 1 -0.000132178 0.001037559 0.000188172 15 1 -0.000132178 -0.001037558 0.000188173 16 1 0.000221287 -0.002298958 0.000005017 ------------------------------------------------------------------- Cartesian Forces: Max 0.014660408 RMS 0.003087918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094432 Magnitude of corrector gradient = 0.0219808387 Magnitude of analytic gradient = 0.0213937238 Magnitude of difference = 0.0023871876 Angle between gradients (degrees)= 6.1165 Pt 15 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 4.36396 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216609 0.801722 0.201723 2 6 0 -0.028525 1.376570 -0.422061 3 6 0 -1.191610 1.424090 0.190599 4 6 0 -1.191610 -1.424090 0.190599 5 6 0 -0.028525 -1.376570 -0.422061 6 6 0 1.216609 -0.801722 0.201723 7 1 0 2.096305 1.145032 -0.325132 8 1 0 0.033457 1.646331 -1.461260 9 1 0 0.033456 -1.646331 -1.461260 10 1 0 1.300122 -1.136967 1.228645 11 1 0 2.096305 -1.145032 -0.325132 12 1 0 1.300122 1.136967 1.228645 13 1 0 -2.087826 1.742798 -0.308612 14 1 0 -1.299706 1.140441 1.220046 15 1 0 -1.299706 -1.140441 1.220046 16 1 0 -2.087826 -1.742798 -0.308612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506624 0.000000 3 C 2.487365 1.315438 0.000000 4 C 3.279311 3.093834 2.848179 0.000000 5 C 2.585425 2.753139 3.093834 1.315438 0.000000 6 C 1.603443 2.585425 3.279311 2.487365 1.506624 7 H 1.081343 2.139605 3.339796 4.204372 3.298905 8 H 2.208784 1.075429 2.068530 3.695525 3.197140 9 H 3.187212 3.197140 3.695525 2.068530 1.075429 10 H 2.195463 3.287552 3.720924 2.714536 2.132497 11 H 2.200293 3.298905 4.204372 3.339796 2.139605 12 H 1.083482 2.132497 2.714536 3.720924 3.287552 13 H 3.473523 2.094687 1.074239 3.328902 3.739525 14 H 2.735609 2.090018 1.073268 2.765550 3.263091 15 H 3.337787 3.263091 2.765550 1.073268 2.090018 16 H 4.201704 3.739525 3.328902 1.074239 2.094687 6 7 8 9 10 6 C 0.000000 7 H 2.200293 0.000000 8 H 3.187212 2.407786 0.000000 9 H 2.208784 3.652100 3.292661 0.000000 10 H 1.083482 2.873264 4.072686 3.016535 0.000000 11 H 1.081343 2.290063 3.652100 2.407786 1.745908 12 H 2.195463 1.745908 3.016535 4.072686 2.273933 13 H 4.201704 4.226648 2.416142 4.161085 4.704720 14 H 3.337787 3.731017 3.036882 4.090577 3.456265 15 H 2.735609 4.375369 4.090577 3.036882 2.599845 16 H 3.473523 5.083974 4.161085 2.416142 3.769401 11 12 13 14 15 11 H 0.000000 12 H 2.873264 0.000000 13 H 5.083974 3.769401 0.000000 14 H 4.375369 2.599845 1.822296 0.000000 15 H 3.731017 3.456265 3.357230 2.280882 0.000000 16 H 4.226648 4.704720 3.485596 3.357230 1.822296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5547945 3.4637669 2.2650872 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0788320517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667545212 A.U. after 10 cycles Convg = 0.5773D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483412 -0.002161255 0.000758689 2 6 -0.001816733 0.002599164 -0.000003213 3 6 0.002208161 0.013236118 -0.000317671 4 6 0.002208158 -0.013236117 -0.000317667 5 6 -0.001816729 -0.002599162 -0.000003215 6 6 -0.001483413 0.002161256 0.000758690 7 1 0.000276072 0.000695292 -0.000240119 8 1 0.000176771 0.000294222 -0.000080353 9 1 0.000176771 -0.000294223 -0.000080353 10 1 -0.000080094 0.000309006 -0.000292430 11 1 0.000276074 -0.000695296 -0.000240121 12 1 -0.000080095 -0.000309003 -0.000292428 13 1 0.000915943 0.001269766 0.000340915 14 1 -0.000196708 0.001300524 -0.000165819 15 1 -0.000196708 -0.001300525 -0.000165821 16 1 0.000915943 -0.001269766 0.000340915 ------------------------------------------------------------------- Cartesian Forces: Max 0.013236118 RMS 0.002907813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216770 0.800763 0.201771 2 6 0 -0.029502 1.377519 -0.421799 3 6 0 -1.190785 1.424492 0.190402 4 6 0 -1.190785 -1.424492 0.190402 5 6 0 -0.029502 -1.377519 -0.421799 6 6 0 1.216770 -0.800763 0.201771 7 1 0 2.096060 1.151186 -0.324647 8 1 0 0.033354 1.647066 -1.461159 9 1 0 0.033354 -1.647066 -1.461159 10 1 0 1.299750 -1.133565 1.228430 11 1 0 2.096060 -1.151186 -0.324647 12 1 0 1.299750 1.133565 1.228430 13 1 0 -2.087060 1.736746 -0.309717 14 1 0 -1.300082 1.143842 1.219717 15 1 0 -1.300082 -1.143842 1.219717 16 1 0 -2.087060 -1.736746 -0.309717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508205 0.000000 3 C 2.487064 1.313611 0.000000 4 C 3.278446 3.094290 2.848984 0.000000 5 C 2.585913 2.755038 3.094290 1.313611 0.000000 6 C 1.601526 2.585913 3.278446 2.487064 1.508205 7 H 1.083080 2.139785 3.338161 4.207462 3.304815 8 H 2.209534 1.075582 2.067779 3.696030 3.198802 9 H 3.187111 3.198802 3.696030 2.067779 1.075582 10 H 2.191469 3.285682 3.718053 2.713835 2.132998 11 H 2.204624 3.304815 4.207462 3.338161 2.139785 12 H 1.082437 2.132998 2.713835 3.718053 3.285682 13 H 3.471740 2.091686 1.072815 3.323680 3.734267 14 H 2.736505 2.088912 1.072473 2.769074 3.265916 15 H 3.339498 3.265916 2.769074 1.072473 2.088912 16 H 4.197126 3.734267 3.323680 1.072815 2.091686 6 7 8 9 10 6 C 0.000000 7 H 2.204624 0.000000 8 H 3.187111 2.406723 0.000000 9 H 2.209534 3.657407 3.294132 0.000000 10 H 1.082437 2.875107 4.070572 3.016841 0.000000 11 H 1.083080 2.302371 3.657407 2.406723 1.745413 12 H 2.191469 1.745413 3.016841 4.070572 2.267129 13 H 4.197126 4.223931 2.414543 4.155978 4.698410 14 H 3.339498 3.730803 3.036179 4.093203 3.456267 15 H 2.736505 4.380181 4.093203 3.036179 2.599867 16 H 3.471740 5.083194 4.155978 2.414543 3.768316 11 12 13 14 15 11 H 0.000000 12 H 2.875107 0.000000 13 H 5.083194 3.768316 0.000000 14 H 4.380181 2.599867 1.819351 0.000000 15 H 3.730803 3.456267 3.355039 2.287683 0.000000 16 H 4.223931 4.698410 3.473491 3.355039 1.819351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5570182 3.4629405 2.2650888 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1137356096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667567741 A.U. after 9 cycles Convg = 0.6676D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012175 -0.000710719 -0.000755526 2 6 0.000840417 0.001850090 -0.000722362 3 6 0.000663786 0.012995778 0.000501360 4 6 0.000663788 -0.012995778 0.000501357 5 6 0.000840414 -0.001850091 -0.000722361 6 6 -0.001012173 0.000710718 -0.000755529 7 1 -0.000426959 -0.000338774 0.000298749 8 1 0.000075501 0.000135977 -0.000001550 9 1 0.000075501 -0.000135976 -0.000001550 10 1 -0.000125321 -0.000110042 0.000393877 11 1 -0.000426961 0.000338776 0.000298751 12 1 -0.000125321 0.000110042 0.000393875 13 1 0.000033232 0.001971858 -0.000127696 14 1 -0.000048481 0.000919080 0.000413149 15 1 -0.000048481 -0.000919079 0.000413151 16 1 0.000033232 -0.001971858 -0.000127696 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995778 RMS 0.002752654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000238442 Magnitude of corrector gradient = 0.0198807101 Magnitude of analytic gradient = 0.0190709434 Magnitude of difference = 0.0037410285 Angle between gradients (degrees)= 10.7629 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216624 0.801487 0.201671 2 6 0 -0.028939 1.377447 -0.421967 3 6 0 -1.191155 1.424324 0.190523 4 6 0 -1.191155 -1.424324 0.190523 5 6 0 -0.028939 -1.377447 -0.421967 6 6 0 1.216624 -0.801487 0.201671 7 1 0 2.096099 1.148210 -0.324461 8 1 0 0.033060 1.646329 -1.461397 9 1 0 0.033060 -1.646329 -1.461397 10 1 0 1.299636 -1.135497 1.228900 11 1 0 2.096099 -1.148210 -0.324461 12 1 0 1.299636 1.135497 1.228900 13 1 0 -2.087480 1.738933 -0.309483 14 1 0 -1.299455 1.142984 1.220417 15 1 0 -1.299455 -1.142984 1.220417 16 1 0 -2.087480 -1.738933 -0.309483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507343 0.000000 3 C 2.487057 1.314567 0.000000 4 C 3.278988 3.094481 2.848649 0.000000 5 C 2.586137 2.754895 3.094481 1.314567 0.000000 6 C 1.602974 2.586137 3.278988 2.487057 1.507343 7 H 1.081900 2.139590 3.338785 4.205851 3.302157 8 H 2.209157 1.075433 2.068049 3.695464 3.198044 9 H 3.187228 3.198044 3.695464 2.068049 1.075433 10 H 2.194082 3.287151 3.719537 2.713980 2.132842 11 H 2.202637 3.302157 4.205851 3.338785 2.139590 12 H 1.083353 2.132842 2.713980 3.719537 3.287151 13 H 3.472346 2.093063 1.073491 3.325598 3.736585 14 H 2.735894 2.089643 1.073109 2.768300 3.265610 15 H 3.339082 3.265610 2.768300 1.073109 2.089643 16 H 4.199061 3.736585 3.325598 1.073491 2.093063 6 7 8 9 10 6 C 0.000000 7 H 2.202637 0.000000 8 H 3.187228 2.407670 0.000000 9 H 2.209157 3.654887 3.292658 0.000000 10 H 1.083353 2.874474 4.071912 3.017095 0.000000 11 H 1.081900 2.296421 3.654887 2.407670 1.745693 12 H 2.194082 1.745693 3.017095 4.071912 2.270994 13 H 4.199061 4.225105 2.414989 4.157354 4.701226 14 H 3.339082 3.730477 3.036623 4.092431 3.456418 15 H 2.735894 4.377900 4.092431 3.036623 2.599116 16 H 3.472346 5.083124 4.157354 2.414989 3.768728 11 12 13 14 15 11 H 0.000000 12 H 2.874474 0.000000 13 H 5.083124 3.768728 0.000000 14 H 4.377900 2.599116 1.821190 0.000000 15 H 3.730477 3.456418 3.356639 2.285969 0.000000 16 H 4.225104 4.701226 3.477866 3.356639 1.821190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5561153 3.4623821 2.2648372 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0836825441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667567351 A.U. after 8 cycles Convg = 0.7600D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367339 -0.001517522 0.000391007 2 6 -0.000571966 0.002044542 -0.000320131 3 6 0.001498402 0.013097506 0.000228870 4 6 0.001498401 -0.013097505 0.000228872 5 6 -0.000571964 -0.002044541 -0.000320132 6 6 -0.001367339 0.001517523 0.000391008 7 1 0.000095793 0.000232674 -0.000086537 8 1 0.000153683 0.000240381 -0.000090639 9 1 0.000153683 -0.000240382 -0.000090638 10 1 -0.000112403 0.000206417 -0.000200626 11 1 0.000095794 -0.000232676 -0.000086537 12 1 -0.000112403 -0.000206416 -0.000200625 13 1 0.000438551 0.001645228 0.000138037 14 1 -0.000134722 0.001121505 -0.000059982 15 1 -0.000134722 -0.001121506 -0.000059984 16 1 0.000438551 -0.001645228 0.000138037 ------------------------------------------------------------------- Cartesian Forces: Max 0.013097506 RMS 0.002793079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074730 Magnitude of corrector gradient = 0.0189854115 Magnitude of analytic gradient = 0.0193510198 Magnitude of difference = 0.0021261296 Angle between gradients (degrees)= 6.2640 Pt 16 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28961 NET REACTION COORDINATE UP TO THIS POINT = 4.65357 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214479 0.797696 0.201664 2 6 0 -0.029715 1.381579 -0.422861 3 6 0 -1.188463 1.451401 0.191368 4 6 0 -1.188463 -1.451401 0.191368 5 6 0 -0.029715 -1.381579 -0.422861 6 6 0 1.214479 -0.797696 0.201664 7 1 0 2.093947 1.152871 -0.322850 8 1 0 0.036831 1.652247 -1.461818 9 1 0 0.036831 -1.652247 -1.461818 10 1 0 1.296049 -1.129489 1.228039 11 1 0 2.093947 -1.152871 -0.322850 12 1 0 1.296049 1.129489 1.228039 13 1 0 -2.079385 1.778534 -0.308654 14 1 0 -1.303169 1.170561 1.220245 15 1 0 -1.303169 -1.170561 1.220245 16 1 0 -2.079385 -1.778534 -0.308654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509625 0.000000 3 C 2.490294 1.313335 0.000000 4 C 3.291303 3.121819 2.902802 0.000000 5 C 2.585980 2.763159 3.121819 1.313335 0.000000 6 C 1.595393 2.585980 3.291303 2.490294 1.509625 7 H 1.083849 2.138282 3.335829 4.221477 3.308078 8 H 2.210042 1.075696 2.067536 3.723842 3.207485 9 H 3.186887 3.207485 3.723842 2.067536 1.075696 10 H 2.184981 3.284598 3.729407 2.711294 2.132292 11 H 2.203019 3.308078 4.221477 3.335829 2.138282 12 H 1.081751 2.132292 2.711294 3.729407 3.284598 13 H 3.474480 2.090877 1.072744 3.387660 3.768356 14 H 2.741366 2.089500 1.072669 2.818942 3.291642 15 H 3.354116 3.291642 2.818942 1.072669 2.089500 16 H 4.212710 3.768356 3.387660 1.072744 2.090877 6 7 8 9 10 6 C 0.000000 7 H 2.203019 0.000000 8 H 3.186887 2.403820 0.000000 9 H 2.210042 3.660282 3.304494 0.000000 10 H 1.081751 2.872467 4.069277 3.015665 0.000000 11 H 1.083849 2.305742 3.660282 2.403820 1.744261 12 H 2.184981 1.744261 3.015665 4.069277 2.258977 13 H 4.212710 4.219995 2.413319 4.192662 4.712916 14 H 3.354116 3.731200 3.036624 4.117925 3.470767 15 H 2.741366 4.395439 4.117925 3.036624 2.599554 16 H 3.474480 5.100004 4.192662 2.413319 3.765135 11 12 13 14 15 11 H 0.000000 12 H 2.872467 0.000000 13 H 5.100004 3.765135 0.000000 14 H 4.395439 2.599554 1.819251 0.000000 15 H 3.731200 3.470767 3.411335 2.341122 0.000000 16 H 4.219995 4.712916 3.557067 3.411335 1.819251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5702341 3.4049853 2.2439564 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6632307104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.669235771 A.U. after 10 cycles Convg = 0.6815D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986339 0.000903750 -0.001501509 2 6 0.001380408 0.001884252 -0.000719758 3 6 0.000304277 0.011151091 0.000534001 4 6 0.000304281 -0.011151092 0.000533994 5 6 0.001380402 -0.001884255 -0.000719756 6 6 -0.000986336 -0.000903751 -0.001501512 7 1 -0.000626873 -0.000813230 0.000501212 8 1 0.000004998 -0.000057489 0.000007456 9 1 0.000004998 0.000057490 0.000007455 10 1 -0.000149022 -0.000499466 0.000843270 11 1 -0.000626878 0.000813235 0.000501215 12 1 -0.000149022 0.000499464 0.000843267 13 1 -0.000011486 0.001923755 -0.000160718 14 1 0.000084038 0.000834015 0.000496048 15 1 0.000084038 -0.000834013 0.000496052 16 1 -0.000011485 -0.001923755 -0.000160718 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151092 RMS 0.002429934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214041 0.799641 0.201592 2 6 0 -0.028911 1.381673 -0.423111 3 6 0 -1.188868 1.450917 0.191495 4 6 0 -1.188868 -1.450917 0.191495 5 6 0 -0.028911 -1.381673 -0.423111 6 6 0 1.214041 -0.799641 0.201592 7 1 0 2.093984 1.147138 -0.322702 8 1 0 0.036366 1.650599 -1.462289 9 1 0 0.036366 -1.650599 -1.462289 10 1 0 1.295804 -1.134353 1.229103 11 1 0 2.093984 -1.147138 -0.322702 12 1 0 1.295804 1.134353 1.229103 13 1 0 -2.079443 1.783076 -0.308028 14 1 0 -1.301854 1.169974 1.221083 15 1 0 -1.301854 -1.169974 1.221083 16 1 0 -2.079443 -1.783076 -0.308028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507960 0.000000 3 C 2.489625 1.314548 0.000000 4 C 3.292276 3.121988 2.901833 0.000000 5 C 2.587144 2.763346 3.121988 1.314548 0.000000 6 C 1.599283 2.587144 3.292276 2.489625 1.507960 7 H 1.081637 2.138170 3.336734 4.217985 3.303278 8 H 2.208970 1.075394 2.067867 3.722311 3.206061 9 H 3.187334 3.206061 3.722311 2.067867 1.075394 10 H 2.191529 3.288627 3.732807 2.711169 2.132099 11 H 2.199803 3.303278 4.217985 3.336734 2.138170 12 H 1.083741 2.132099 2.711169 3.732807 3.288627 13 H 3.474751 2.092618 1.073768 3.391365 3.772740 14 H 2.739751 2.090114 1.073194 2.818135 3.291605 15 H 3.353875 3.291605 2.818135 1.073194 2.090114 16 H 4.216299 3.772740 3.391365 1.073768 2.092618 6 7 8 9 10 6 C 0.000000 7 H 2.199803 0.000000 8 H 3.187334 2.405394 0.000000 9 H 2.208970 3.655103 3.301198 0.000000 10 H 1.083741 2.872349 4.072558 3.016005 0.000000 11 H 1.081637 2.294275 3.655103 2.405394 1.745094 12 H 2.191528 1.745094 3.016005 4.072558 2.268706 13 H 4.216299 4.221626 2.413818 4.195127 4.718735 14 H 3.353875 3.730350 3.036827 4.116667 3.472437 15 H 2.739751 4.391355 4.116667 3.036827 2.597915 16 H 3.474751 5.099398 4.195127 2.413818 3.765091 11 12 13 14 15 11 H 0.000000 12 H 2.872349 0.000000 13 H 5.099398 3.765091 0.000000 14 H 4.391355 2.597915 1.821735 0.000000 15 H 3.730350 3.472437 3.415162 2.339948 0.000000 16 H 4.221626 4.718735 3.566152 3.415162 1.821735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699976 3.4031854 2.2434553 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6142823620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669253188 A.U. after 9 cycles Convg = 0.6772D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001608797 -0.001019473 0.000827327 2 6 -0.000500263 0.002106120 -0.000291208 3 6 0.001336247 0.011643102 -0.000031303 4 6 0.001336244 -0.011643101 -0.000031299 5 6 -0.000500260 -0.002106120 -0.000291209 6 6 -0.001608799 0.001019474 0.000827329 7 1 0.000324693 0.000294242 -0.000207062 8 1 0.000100377 0.000172740 -0.000170257 9 1 0.000100377 -0.000172740 -0.000170257 10 1 -0.000114834 0.000251678 -0.000433206 11 1 0.000324696 -0.000294244 -0.000207063 12 1 -0.000114835 -0.000251677 -0.000433205 13 1 0.000548417 0.001292486 0.000224084 14 1 -0.000085840 0.001001690 0.000081624 15 1 -0.000085840 -0.001001691 0.000081621 16 1 0.000548417 -0.001292486 0.000224084 ------------------------------------------------------------------- Cartesian Forces: Max 0.011643102 RMS 0.002500317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000273046 Magnitude of corrector gradient = 0.0167450925 Magnitude of analytic gradient = 0.0173227063 Magnitude of difference = 0.0037372277 Angle between gradients (degrees)= 12.4459 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214081 0.799049 0.201708 2 6 0 -0.029312 1.381889 -0.422994 3 6 0 -1.188547 1.451108 0.191367 4 6 0 -1.188547 -1.451108 0.191367 5 6 0 -0.029312 -1.381889 -0.422994 6 6 0 1.214081 -0.799049 0.201708 7 1 0 2.094030 1.150009 -0.322730 8 1 0 0.036346 1.650985 -1.462319 9 1 0 0.036346 -1.650985 -1.462319 10 1 0 1.295865 -1.131930 1.228640 11 1 0 2.094030 -1.150009 -0.322730 12 1 0 1.295865 1.131930 1.228640 13 1 0 -2.079277 1.780391 -0.308212 14 1 0 -1.301903 1.170694 1.221039 15 1 0 -1.301903 -1.170694 1.221039 16 1 0 -2.079277 -1.780391 -0.308212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508636 0.000000 3 C 2.489560 1.313794 0.000000 4 C 3.291798 3.122041 2.902217 0.000000 5 C 2.587039 2.763778 3.122041 1.313794 0.000000 6 C 1.598098 2.587039 3.291798 2.489560 1.508636 7 H 1.082828 2.138318 3.336205 4.219646 3.305925 8 H 2.209489 1.075602 2.067605 3.722637 3.206686 9 H 3.187274 3.206686 3.722637 2.067605 1.075602 10 H 2.188597 3.286834 3.730995 2.711109 2.132246 11 H 2.201856 3.305925 4.219646 3.336205 2.138318 12 H 1.082630 2.132246 2.711109 3.730995 3.286834 13 H 3.474083 2.091490 1.073036 3.389036 3.770350 14 H 2.739951 2.089721 1.073175 2.819029 3.292114 15 H 3.353968 3.292114 2.819029 1.073175 2.089721 16 H 4.214230 3.770350 3.389036 1.073036 2.091490 6 7 8 9 10 6 C 0.000000 7 H 2.201856 0.000000 8 H 3.187274 2.404934 0.000000 9 H 2.209489 3.657635 3.301970 0.000000 10 H 1.082630 2.872466 4.070905 3.016135 0.000000 11 H 1.082828 2.300017 3.657635 2.404934 1.744747 12 H 2.188597 1.744747 3.016135 4.070905 2.263860 13 H 4.214230 4.220673 2.413414 4.193109 4.715412 14 H 3.353968 3.730417 3.036775 4.117426 3.471388 15 H 2.739951 4.393318 4.117426 3.036775 2.598068 16 H 3.474083 5.099406 4.193109 2.413414 3.764837 11 12 13 14 15 11 H 0.000000 12 H 2.872466 0.000000 13 H 5.099406 3.764837 0.000000 14 H 4.393318 2.598068 1.820617 0.000000 15 H 3.730417 3.471388 3.413476 2.341388 0.000000 16 H 4.220673 4.715412 3.560782 3.413476 1.820617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5708390 3.4034328 2.2436729 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6369046369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669254206 A.U. after 8 cycles Convg = 0.8072D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164133 -0.000337802 -0.000448767 2 6 0.000562577 0.001895839 -0.000658295 3 6 0.000770998 0.011367600 0.000608785 4 6 0.000771000 -0.011367600 0.000608782 5 6 0.000562575 -0.001895840 -0.000658295 6 6 -0.001164132 0.000337801 -0.000448768 7 1 -0.000209867 -0.000266078 0.000184896 8 1 0.000072446 0.000070270 -0.000035424 9 1 0.000072446 -0.000070270 -0.000035425 10 1 -0.000141803 -0.000160550 0.000267778 11 1 -0.000209868 0.000266080 0.000184897 12 1 -0.000141803 0.000160550 0.000267777 13 1 0.000125882 0.001642351 -0.000032768 14 1 -0.000016099 0.000950481 0.000113796 15 1 -0.000016100 -0.000950481 0.000113798 16 1 0.000125882 -0.001642351 -0.000032768 ------------------------------------------------------------------- Cartesian Forces: Max 0.011367600 RMS 0.002416187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055411 Magnitude of corrector gradient = 0.0170760480 Magnitude of analytic gradient = 0.0167398363 Magnitude of difference = 0.0016916644 Angle between gradients (degrees)= 5.6207 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28924 NET REACTION COORDINATE UP TO THIS POINT = 4.94281 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211116 0.798432 0.201750 2 6 0 -0.028660 1.385981 -0.424587 3 6 0 -1.186553 1.477580 0.192577 4 6 0 -1.186553 -1.477580 0.192577 5 6 0 -0.028660 -1.385981 -0.424587 6 6 0 1.211116 -0.798432 0.201750 7 1 0 2.092209 1.144727 -0.321269 8 1 0 0.039259 1.653128 -1.464032 9 1 0 0.039259 -1.653128 -1.464032 10 1 0 1.292049 -1.135183 1.229258 11 1 0 2.092209 -1.144727 -0.321269 12 1 0 1.292049 1.135183 1.229258 13 1 0 -2.071555 1.826875 -0.305879 14 1 0 -1.303205 1.197361 1.222343 15 1 0 -1.303205 -1.197361 1.222343 16 1 0 -2.071555 -1.826875 -0.305879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508163 0.000000 3 C 2.492016 1.315294 0.000000 4 C 3.305924 3.149855 2.955159 0.000000 5 C 2.588629 2.771962 3.149855 1.315294 0.000000 6 C 1.596864 2.588629 3.305924 2.492016 1.508163 7 H 1.081570 2.137045 3.335432 4.229753 3.303520 8 H 2.208752 1.075373 2.068280 3.748105 3.212669 9 H 3.187197 3.212669 3.748105 2.068280 1.075373 10 H 2.191162 3.291769 3.747627 2.708397 2.131285 11 H 2.196757 3.303520 4.229753 3.335432 2.137045 12 H 1.084308 2.131285 2.708397 3.747627 3.291769 13 H 3.477257 2.093299 1.074101 3.457037 3.809193 14 H 2.742729 2.091033 1.073569 2.868681 3.318207 15 H 3.368473 3.318207 2.868681 1.073569 2.091033 16 H 4.233893 3.809193 3.457037 1.074101 2.093299 6 7 8 9 10 6 C 0.000000 7 H 2.196757 0.000000 8 H 3.187197 2.403951 0.000000 9 H 2.208752 3.653560 3.306255 0.000000 10 H 1.084308 2.870955 4.074061 3.015222 0.000000 11 H 1.081570 2.289454 3.653560 2.403951 1.744845 12 H 2.191162 1.744845 3.015222 4.074061 2.270367 13 H 4.233893 4.219300 2.413926 4.231698 4.737538 14 H 3.368473 3.730193 3.037522 4.140544 3.489434 15 H 2.742729 4.404196 4.140544 3.037522 2.596007 16 H 3.477257 5.115426 4.231698 2.413926 3.761504 11 12 13 14 15 11 H 0.000000 12 H 2.870955 0.000000 13 H 5.115426 3.761504 0.000000 14 H 4.404196 2.596007 1.822666 0.000000 15 H 3.730193 3.489434 3.474453 2.394721 0.000000 16 H 4.219300 4.737538 3.653749 3.474453 1.822666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841455 3.3440150 2.2219894 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1207629374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670728386 A.U. after 10 cycles Convg = 0.5911D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001567557 -0.000875651 0.001299805 2 6 -0.001428278 0.002283039 0.000093579 3 6 0.001983146 0.010194456 -0.000476455 4 6 0.001983143 -0.010194455 -0.000476449 5 6 -0.001428273 -0.002283037 0.000093577 6 6 -0.001567559 0.000875653 0.001299807 7 1 0.000381484 0.000452890 -0.000250889 8 1 0.000071763 0.000160391 -0.000211760 9 1 0.000071763 -0.000160391 -0.000211759 10 1 -0.000130499 0.000492925 -0.000754323 11 1 0.000381487 -0.000452894 -0.000250891 12 1 -0.000130499 -0.000492923 -0.000754321 13 1 0.000723444 0.000879147 0.000281415 14 1 -0.000033504 0.001059484 0.000018626 15 1 -0.000033504 -0.001059485 0.000018622 16 1 0.000723444 -0.000879147 0.000281415 ------------------------------------------------------------------- Cartesian Forces: Max 0.010194456 RMS 0.002273755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211116 0.797884 0.201860 2 6 0 -0.029388 1.386587 -0.424353 3 6 0 -1.185850 1.477780 0.192343 4 6 0 -1.185850 -1.477780 0.192343 5 6 0 -0.029388 -1.386587 -0.424353 6 6 0 1.211116 -0.797884 0.201860 7 1 0 2.092259 1.148292 -0.321092 8 1 0 0.039081 1.653629 -1.464047 9 1 0 0.039081 -1.653629 -1.464047 10 1 0 1.291735 -1.131141 1.228515 11 1 0 2.092259 -1.148292 -0.321092 12 1 0 1.291735 1.131141 1.228515 13 1 0 -2.070985 1.822625 -0.306406 14 1 0 -1.303031 1.199228 1.222179 15 1 0 -1.303031 -1.199228 1.222179 16 1 0 -2.070985 -1.822625 -0.306406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509160 0.000000 3 C 2.491544 1.313786 0.000000 4 C 3.305175 3.149970 2.955560 0.000000 5 C 2.588997 2.773173 3.149970 1.313786 0.000000 6 C 1.595769 2.588997 3.305175 2.491544 1.509160 7 H 1.082903 2.137484 3.334393 4.231533 3.307213 8 H 2.209346 1.075623 2.067609 3.748307 3.213809 9 H 3.187292 3.213809 3.748307 2.067609 1.075623 10 H 2.186701 3.288813 3.744135 2.707810 2.131335 11 H 2.199431 3.307213 4.231533 3.334393 2.137484 12 H 1.082396 2.131335 2.707810 3.744135 3.288813 13 H 3.475718 2.090971 1.072909 3.453244 3.805400 14 H 2.742820 2.090056 1.073259 2.870656 3.319589 15 H 3.369042 3.319589 2.870656 1.073259 2.090056 16 H 4.230555 3.805400 3.453244 1.072909 2.090971 6 7 8 9 10 6 C 0.000000 7 H 2.199431 0.000000 8 H 3.187292 2.403592 0.000000 9 H 2.209346 3.656864 3.307259 0.000000 10 H 1.082396 2.870181 4.071116 3.015299 0.000000 11 H 1.082903 2.296584 3.656864 2.403592 1.744252 12 H 2.186701 1.744252 3.015299 4.071116 2.262283 13 H 4.230555 4.217529 2.412690 4.228103 4.731660 14 H 3.369042 3.729916 3.037031 4.141965 3.487617 15 H 2.742820 4.406873 4.141965 3.037031 2.595666 16 H 3.475718 5.114604 4.228103 2.412690 3.760588 11 12 13 14 15 11 H 0.000000 12 H 2.870181 0.000000 13 H 5.114604 3.760588 0.000000 14 H 4.406873 2.595666 1.820701 0.000000 15 H 3.729916 3.487617 3.472453 2.398457 0.000000 16 H 4.217529 4.731660 3.645250 3.472453 1.820701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5864682 3.3439580 2.2223122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1672486853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670739826 A.U. after 9 cycles Convg = 0.3711D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001197303 -0.000279590 -0.000583544 2 6 0.000702120 0.001794523 -0.000662300 3 6 0.000750578 0.009961795 0.000522512 4 6 0.000750580 -0.009961795 0.000522509 5 6 0.000702117 -0.001794524 -0.000662299 6 6 -0.001197301 0.000279589 -0.000583545 7 1 -0.000213375 -0.000183869 0.000201810 8 1 0.000016158 0.000027212 -0.000056847 9 1 0.000016158 -0.000027212 -0.000056847 10 1 -0.000114854 -0.000230392 0.000431935 11 1 -0.000213377 0.000183870 0.000201811 12 1 -0.000114854 0.000230392 0.000431935 13 1 0.000008231 0.001424049 -0.000110556 14 1 0.000048445 0.000883259 0.000256990 15 1 0.000048445 -0.000883259 0.000256992 16 1 0.000008232 -0.001424049 -0.000110556 ------------------------------------------------------------------- Cartesian Forces: Max 0.009961795 RMS 0.002134477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000123694 Magnitude of corrector gradient = 0.0152090593 Magnitude of analytic gradient = 0.0147880882 Magnitude of difference = 0.0025377445 Angle between gradients (degrees)= 9.5721 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211008 0.798201 0.201803 2 6 0 -0.028966 1.386423 -0.424527 3 6 0 -1.186132 1.477637 0.192468 4 6 0 -1.186132 -1.477637 0.192468 5 6 0 -0.028966 -1.386423 -0.424527 6 6 0 1.211008 -0.798201 0.201803 7 1 0 2.092316 1.146692 -0.320995 8 1 0 0.038799 1.652873 -1.464316 9 1 0 0.038799 -1.652873 -1.464316 10 1 0 1.291748 -1.133732 1.228980 11 1 0 2.092316 -1.146692 -0.320995 12 1 0 1.291748 1.133732 1.228980 13 1 0 -2.071314 1.824146 -0.306275 14 1 0 -1.302566 1.198997 1.222589 15 1 0 -1.302566 -1.198997 1.222589 16 1 0 -2.071314 -1.824146 -0.306275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508585 0.000000 3 C 2.491586 1.314548 0.000000 4 C 3.305421 3.150009 2.955274 0.000000 5 C 2.588901 2.772847 3.150009 1.314548 0.000000 6 C 1.596402 2.588901 3.305421 2.491586 1.508585 7 H 1.082344 2.137294 3.334875 4.230717 3.305636 8 H 2.209184 1.075523 2.067873 3.747731 3.212955 9 H 3.187129 3.212955 3.747731 2.067873 1.075523 10 H 2.189516 3.290829 3.746131 2.707862 2.131250 11 H 2.198325 3.305636 4.230717 3.334875 2.137294 12 H 1.083602 2.131250 2.707862 3.746131 3.290829 13 H 3.476254 2.092073 1.073481 3.454571 3.806958 14 H 2.742389 2.090497 1.073474 2.870379 3.319556 15 H 3.368807 3.319556 2.870379 1.073474 2.090497 16 H 4.231842 3.806958 3.454571 1.073481 2.092073 6 7 8 9 10 6 C 0.000000 7 H 2.198325 0.000000 8 H 3.187129 2.404233 0.000000 9 H 2.209184 3.655363 3.305747 0.000000 10 H 1.083602 2.871179 4.072947 3.015499 0.000000 11 H 1.082344 2.293384 3.655363 2.404233 1.744563 12 H 2.189516 1.744563 3.015499 4.072947 2.267464 13 H 4.231842 4.218409 2.413083 4.228865 4.734579 14 H 3.368807 3.729693 3.037223 4.141484 3.488858 15 H 2.742389 4.405693 4.141484 3.037223 2.595143 16 H 3.476254 5.114872 4.228865 2.413083 3.760833 11 12 13 14 15 11 H 0.000000 12 H 2.871179 0.000000 13 H 5.114872 3.760833 0.000000 14 H 4.405693 2.595143 1.821870 0.000000 15 H 3.729693 3.488858 3.473873 2.397994 0.000000 16 H 4.218409 4.734579 3.648292 3.473873 1.821871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5856444 3.3437261 2.2222098 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1413344726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670739767 A.U. after 8 cycles Convg = 0.7964D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243072 -0.000459607 0.000499092 2 6 -0.000450740 0.001939820 -0.000337665 3 6 0.001410757 0.010110319 0.000074266 4 6 0.001410755 -0.010110319 0.000074268 5 6 -0.000450738 -0.001939820 -0.000337666 6 6 -0.001243072 0.000459608 0.000499093 7 1 0.000026495 0.000079881 -0.000012421 8 1 0.000076075 0.000094626 -0.000114071 9 1 0.000076075 -0.000094626 -0.000114071 10 1 -0.000140916 0.000251141 -0.000298070 11 1 0.000026496 -0.000079882 -0.000012422 12 1 -0.000140916 -0.000251141 -0.000298070 13 1 0.000344138 0.001162871 0.000102650 14 1 -0.000022738 0.000955763 0.000086218 15 1 -0.000022737 -0.000955763 0.000086217 16 1 0.000344138 -0.001162871 0.000102650 ------------------------------------------------------------------- Cartesian Forces: Max 0.010110319 RMS 0.002168999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038223 Magnitude of corrector gradient = 0.0147755600 Magnitude of analytic gradient = 0.0150272674 Magnitude of difference = 0.0014830500 Angle between gradients (degrees)= 5.6220 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29005 NET REACTION COORDINATE UP TO THIS POINT = 5.23286 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208021 0.796690 0.201949 2 6 0 -0.029440 1.391659 -0.425736 3 6 0 -1.182969 1.504580 0.193341 4 6 0 -1.182969 -1.504580 0.193341 5 6 0 -0.029440 -1.391659 -0.425736 6 6 0 1.208021 -0.796690 0.201949 7 1 0 2.090570 1.147733 -0.318684 8 1 0 0.041399 1.655982 -1.466067 9 1 0 0.041399 -1.655982 -1.466067 10 1 0 1.286879 -1.128203 1.228494 11 1 0 2.090570 -1.147733 -0.318684 12 1 0 1.286879 1.128203 1.228494 13 1 0 -2.063115 1.862341 -0.305172 14 1 0 -1.303490 1.229321 1.224026 15 1 0 -1.303490 -1.229321 1.224026 16 1 0 -2.063115 -1.862341 -0.305172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509730 0.000000 3 C 2.493594 1.314015 0.000000 4 C 3.318546 3.178377 3.009159 0.000000 5 C 2.591172 2.783318 3.178377 1.314015 0.000000 6 C 1.593381 2.591172 3.318546 2.493594 1.509730 7 H 1.083135 2.136680 3.332501 4.244171 3.309745 8 H 2.209449 1.075720 2.067761 3.773840 3.221091 9 H 3.187301 3.221091 3.773840 2.067761 1.075720 10 H 2.182940 3.289206 3.755427 2.704321 2.130395 11 H 2.197893 3.309745 4.244171 3.332501 2.136680 12 H 1.081626 2.130395 2.704321 3.755427 3.289206 13 H 3.477515 2.090911 1.072923 3.515583 3.839125 14 H 2.745815 2.090759 1.073595 2.924218 3.348799 15 H 3.384827 3.348799 2.924218 1.073595 2.090759 16 H 4.245933 3.839125 3.515583 1.072923 2.090911 6 7 8 9 10 6 C 0.000000 7 H 2.197893 0.000000 8 H 3.187301 2.402896 0.000000 9 H 2.209449 3.657377 3.311965 0.000000 10 H 1.081626 2.866978 4.069837 3.015035 0.000000 11 H 1.083135 2.295465 3.657377 2.402896 1.743577 12 H 2.182940 1.743577 3.015035 4.069837 2.256405 13 H 4.245933 4.214729 2.412310 4.260898 4.745307 14 H 3.384827 3.729110 3.037659 4.167770 3.502564 15 H 2.745815 4.421536 4.167770 3.037659 2.592347 16 H 3.477515 5.129700 4.260898 2.412310 3.756800 11 12 13 14 15 11 H 0.000000 12 H 2.866978 0.000000 13 H 5.129700 3.756800 0.000000 14 H 4.421536 2.592347 1.821041 0.000000 15 H 3.729110 3.502564 3.531833 2.458642 0.000000 16 H 4.214729 4.745307 3.724681 3.531833 1.821041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6028023 3.2850959 2.2009570 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6963500120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.672042575 A.U. after 10 cycles Convg = 0.4966D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207104 -0.000111541 -0.001103671 2 6 0.000600099 0.001676246 -0.000556091 3 6 0.000833580 0.008532918 0.000453830 4 6 0.000833585 -0.008532918 0.000453824 5 6 0.000600094 -0.001676248 -0.000556089 6 6 -0.001207102 0.000111539 -0.001103671 7 1 -0.000271010 -0.000233293 0.000264785 8 1 -0.000029671 -0.000086771 -0.000033475 9 1 -0.000029671 0.000086772 -0.000033476 10 1 -0.000079639 -0.000590671 0.000902951 11 1 -0.000271013 0.000233295 0.000264786 12 1 -0.000079639 0.000590672 0.000902952 13 1 0.000013028 0.001294081 -0.000125363 14 1 0.000140718 0.000877185 0.000197034 15 1 0.000140717 -0.000877184 0.000197038 16 1 0.000013028 -0.001294081 -0.000125363 ------------------------------------------------------------------- Cartesian Forces: Max 0.008532918 RMS 0.001868321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207768 0.797155 0.201968 2 6 0 -0.029126 1.391550 -0.425949 3 6 0 -1.183066 1.504263 0.193430 4 6 0 -1.183066 -1.504263 0.193430 5 6 0 -0.029126 -1.391550 -0.425949 6 6 0 1.207768 -0.797155 0.201968 7 1 0 2.090407 1.146065 -0.318525 8 1 0 0.040922 1.654426 -1.466488 9 1 0 0.040922 -1.654426 -1.466488 10 1 0 1.286881 -1.133160 1.229565 11 1 0 2.090407 -1.146065 -0.318525 12 1 0 1.286881 1.133160 1.229565 13 1 0 -2.063132 1.864270 -0.304990 14 1 0 -1.302419 1.229927 1.224322 15 1 0 -1.302419 -1.229927 1.224322 16 1 0 -2.063132 -1.864270 -0.304990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509137 0.000000 3 C 2.493223 1.314501 0.000000 4 C 3.318537 3.178199 3.008527 0.000000 5 C 2.591258 2.783101 3.178199 1.314501 0.000000 6 C 1.594310 2.591258 3.318537 2.493223 1.509137 7 H 1.082452 2.136404 3.332571 4.242872 3.308089 8 H 2.209116 1.075515 2.067855 3.772372 3.219565 9 H 3.186774 3.219565 3.772372 2.067855 1.075515 10 H 2.188225 3.293442 3.759018 2.704058 2.130578 11 H 2.196831 3.308089 4.242872 3.332571 2.136404 12 H 1.084026 2.130578 2.704058 3.759018 3.293442 13 H 3.477720 2.091716 1.073566 3.517095 3.840857 14 H 2.744730 2.090644 1.073426 2.924514 3.349151 15 H 3.384569 3.349151 2.924514 1.073426 2.090644 16 H 4.247232 3.840857 3.517095 1.073566 2.091716 6 7 8 9 10 6 C 0.000000 7 H 2.196831 0.000000 8 H 3.186774 2.403465 0.000000 9 H 2.209116 3.655264 3.308851 0.000000 10 H 1.084026 2.870035 4.073297 3.015433 0.000000 11 H 1.082452 2.292129 3.655264 2.403465 1.744248 12 H 2.188225 1.744248 3.015433 4.073297 2.266320 13 H 4.247232 4.215198 2.412500 4.261143 4.749951 14 H 3.384569 3.728093 3.037305 4.167075 3.505522 15 H 2.744730 4.420066 4.167075 3.037305 2.591113 16 H 3.477720 5.129736 4.261143 2.412500 3.756590 11 12 13 14 15 11 H 0.000000 12 H 2.870035 0.000000 13 H 5.129736 3.756590 0.000000 14 H 4.420066 2.591113 1.822051 0.000000 15 H 3.728093 3.505522 3.534336 2.459854 0.000000 16 H 4.215198 4.749951 3.728540 3.534336 1.822051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6028991 3.2845858 2.2010224 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6716822559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672047296 A.U. after 9 cycles Convg = 0.4346D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217115 -0.000103595 0.000810415 2 6 -0.000260343 0.001633818 -0.000376331 3 6 0.001196637 0.008973390 -0.000118932 4 6 0.001196634 -0.008973390 -0.000118928 5 6 -0.000260340 -0.001633818 -0.000376333 6 6 -0.001217116 0.000103597 0.000810415 7 1 0.000037476 0.000033823 -0.000020978 8 1 0.000026539 0.000039204 -0.000158601 9 1 0.000026539 -0.000039204 -0.000158601 10 1 -0.000148093 0.000368906 -0.000539736 11 1 0.000037477 -0.000033824 -0.000020979 12 1 -0.000148093 -0.000368907 -0.000539738 13 1 0.000352846 0.000950184 0.000116174 14 1 0.000012053 0.000831966 0.000287990 15 1 0.000012054 -0.000831967 0.000287988 16 1 0.000352846 -0.000950184 0.000116174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973390 RMS 0.001928852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085778 Magnitude of corrector gradient = 0.0129282582 Magnitude of analytic gradient = 0.0133634777 Magnitude of difference = 0.0019783009 Angle between gradients (degrees)= 8.4198 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207750 0.797206 0.202033 2 6 0 -0.029277 1.391595 -0.425869 3 6 0 -1.182900 1.504431 0.193340 4 6 0 -1.182900 -1.504431 0.193340 5 6 0 -0.029277 -1.391595 -0.425869 6 6 0 1.207750 -0.797206 0.202033 7 1 0 2.090408 1.146780 -0.318497 8 1 0 0.040866 1.654598 -1.466503 9 1 0 0.040866 -1.654598 -1.466503 10 1 0 1.286767 -1.129795 1.228990 11 1 0 2.090408 -1.146780 -0.318497 12 1 0 1.286767 1.129795 1.228990 13 1 0 -2.063142 1.862601 -0.305096 14 1 0 -1.302346 1.229999 1.224604 15 1 0 -1.302346 -1.229999 1.224604 16 1 0 -2.063142 -1.862601 -0.305096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509236 0.000000 3 C 2.493080 1.314152 0.000000 4 C 3.318556 3.178243 3.008861 0.000000 5 C 2.591399 2.783190 3.178243 1.314152 0.000000 6 C 1.594413 2.591399 3.318556 2.493080 1.509236 7 H 1.082700 2.136476 3.332332 4.243282 3.308768 8 H 2.209242 1.075644 2.067663 3.772551 3.219803 9 H 3.187001 3.219803 3.772551 2.067663 1.075644 10 H 2.184999 3.290584 3.756457 2.704104 2.130510 11 H 2.197526 3.308768 4.243282 3.332332 2.136476 12 H 1.082359 2.130510 2.704104 3.756457 3.290584 13 H 3.477208 2.091181 1.073103 3.515703 3.839399 14 H 2.744730 2.090665 1.073818 2.924872 3.349257 15 H 3.384641 3.349257 2.924872 1.073818 2.090665 16 H 4.246232 3.839399 3.515703 1.073103 2.091181 6 7 8 9 10 6 C 0.000000 7 H 2.197526 0.000000 8 H 3.187001 2.403418 0.000000 9 H 2.209242 3.655990 3.309195 0.000000 10 H 1.082359 2.867639 4.070724 3.015522 0.000000 11 H 1.082700 2.293561 3.655990 2.403418 1.743802 12 H 2.184999 1.743802 3.015522 4.070724 2.259590 13 H 4.246232 4.214802 2.412256 4.259860 4.746551 14 H 3.384641 3.728119 3.037525 4.167394 3.503164 15 H 2.744730 4.420523 4.167394 3.037525 2.591056 16 H 3.477208 5.129185 4.259860 2.412256 3.756636 11 12 13 14 15 11 H 0.000000 12 H 2.867639 0.000000 13 H 5.129185 3.756636 0.000000 14 H 4.420523 2.591056 1.821806 0.000000 15 H 3.728119 3.503164 3.533125 2.459998 0.000000 16 H 4.214802 4.746551 3.725203 3.533125 1.821806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6034989 3.2847829 2.2011869 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6929164439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672047867 A.U. after 8 cycles Convg = 0.5387D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198565 -0.000484631 -0.000429430 2 6 0.000227654 0.001664099 -0.000554359 3 6 0.000964525 0.008654249 0.000512026 4 6 0.000964528 -0.008654249 0.000512023 5 6 0.000227651 -0.001664099 -0.000554357 6 6 -0.001198564 0.000484629 -0.000429429 7 1 -0.000067627 -0.000048098 0.000116101 8 1 0.000025875 -0.000029028 -0.000078732 9 1 0.000025874 0.000029028 -0.000078733 10 1 -0.000112739 -0.000315172 0.000442652 11 1 -0.000067627 0.000048099 0.000116101 12 1 -0.000112739 0.000315173 0.000442654 13 1 0.000098732 0.001165485 -0.000035040 14 1 0.000062145 0.000919371 0.000026780 15 1 0.000062145 -0.000919371 0.000026782 16 1 0.000098732 -0.001165485 -0.000035040 ------------------------------------------------------------------- Cartesian Forces: Max 0.008654249 RMS 0.001866681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037436 Magnitude of corrector gradient = 0.0131271245 Magnitude of analytic gradient = 0.0129327426 Magnitude of difference = 0.0013324752 Angle between gradients (degrees)= 5.7992 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 5.52329 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204339 0.795764 0.202350 2 6 0 -0.029173 1.396156 -0.427746 3 6 0 -1.179923 1.530813 0.194521 4 6 0 -1.179923 -1.530813 0.194521 5 6 0 -0.029173 -1.396156 -0.427746 6 6 0 1.204339 -0.795764 0.202350 7 1 0 2.088377 1.144880 -0.316059 8 1 0 0.042529 1.653304 -1.469583 9 1 0 0.042529 -1.653304 -1.469583 10 1 0 1.282008 -1.135251 1.230326 11 1 0 2.088377 -1.144880 -0.316059 12 1 0 1.282008 1.135251 1.230326 13 1 0 -2.055090 1.904233 -0.303410 14 1 0 -1.301249 1.262265 1.226668 15 1 0 -1.301249 -1.262265 1.226668 16 1 0 -2.055090 -1.904233 -0.303410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509650 0.000000 3 C 2.495008 1.315132 0.000000 4 C 3.331326 3.206024 3.061626 0.000000 5 C 2.592892 2.792311 3.206024 1.315132 0.000000 6 C 1.591529 2.592892 3.331326 2.495008 1.509650 7 H 1.082660 2.135330 3.330379 4.254622 3.309585 8 H 2.209194 1.075496 2.068486 3.795027 3.223316 9 H 3.184823 3.223316 3.795027 2.068486 1.075496 10 H 2.188970 3.297942 3.773844 2.700086 2.129899 11 H 2.194624 3.309585 4.254622 3.330379 2.135330 12 H 1.085366 2.129899 2.700086 3.773844 3.297942 13 H 3.479709 2.092353 1.073915 3.579580 3.874579 14 H 2.746784 2.091217 1.073390 2.980156 3.379713 15 H 3.400394 3.379713 2.980156 1.073390 2.091217 16 H 4.262588 3.874579 3.579580 1.073915 2.092353 6 7 8 9 10 6 C 0.000000 7 H 2.194624 0.000000 8 H 3.184823 2.403041 0.000000 9 H 2.209194 3.653210 3.306607 0.000000 10 H 1.085366 2.870634 4.074538 3.015659 0.000000 11 H 1.082660 2.289760 3.653210 2.403041 1.744028 12 H 2.188970 1.744028 3.015659 4.074538 2.270503 13 H 4.262588 4.212493 2.413074 4.291390 4.767288 14 H 3.400394 3.726037 3.037831 4.192379 3.524388 15 H 2.746784 4.434401 4.192379 3.037831 2.586380 16 H 3.479709 5.144470 4.291390 2.413074 3.752319 11 12 13 14 15 11 H 0.000000 12 H 2.870634 0.000000 13 H 5.144470 3.752319 0.000000 14 H 4.434401 2.586380 1.822509 0.000000 15 H 3.726037 3.524388 3.596682 2.524529 0.000000 16 H 4.212493 4.767288 3.808466 3.596682 1.822509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202525 3.2272995 2.1805152 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2001354986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.673186431 A.U. after 10 cycles Convg = 0.3473D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033024 0.000876589 0.001646789 2 6 -0.000958471 0.001362038 -0.000019351 3 6 0.001640611 0.008044790 -0.000770604 4 6 0.001640604 -0.008044790 -0.000770596 5 6 -0.000958464 -0.001362036 -0.000019355 6 6 -0.001033026 -0.000876583 0.001646787 7 1 0.000000298 -0.000038009 -0.000036145 8 1 -0.000025087 0.000039175 -0.000184905 9 1 -0.000025086 -0.000039175 -0.000184903 10 1 -0.000203895 0.000954783 -0.001275761 11 1 0.000000299 0.000038007 -0.000036145 12 1 -0.000203895 -0.000954789 -0.001275767 13 1 0.000531377 0.000618554 0.000182381 14 1 0.000048191 0.000756282 0.000457598 15 1 0.000048191 -0.000756283 0.000457594 16 1 0.000531377 -0.000618554 0.000182381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008044790 RMS 0.001819197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204226 0.796757 0.202440 2 6 0 -0.029531 1.396399 -0.427493 3 6 0 -1.179454 1.530931 0.194254 4 6 0 -1.179454 -1.530931 0.194254 5 6 0 -0.029531 -1.396399 -0.427493 6 6 0 1.204226 -0.796757 0.202440 7 1 0 2.088446 1.145255 -0.315981 8 1 0 0.042254 1.653902 -1.469444 9 1 0 0.042254 -1.653902 -1.469444 10 1 0 1.281476 -1.128045 1.229110 11 1 0 2.088446 -1.145255 -0.315981 12 1 0 1.281476 1.128045 1.229110 13 1 0 -2.054725 1.901514 -0.303697 14 1 0 -1.300828 1.262694 1.227141 15 1 0 -1.300828 -1.262694 1.227141 16 1 0 -2.054725 -1.901514 -0.303697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509485 0.000000 3 C 2.494195 1.314149 0.000000 4 C 3.331685 3.205955 3.061862 0.000000 5 C 2.594014 2.792798 3.205955 1.314149 0.000000 6 C 1.593514 2.594014 3.331685 2.494195 1.509485 7 H 1.082616 2.135729 3.329903 4.254583 3.310328 8 H 2.209089 1.075696 2.067747 3.795210 3.224151 9 H 3.186080 3.224151 3.795210 2.067747 1.075696 10 H 2.182861 3.291792 3.767925 2.699892 2.129575 11 H 2.195909 3.310328 4.254583 3.329903 2.135729 12 H 1.081559 2.129575 2.699892 3.767925 3.291792 13 H 3.478135 2.090903 1.073026 3.577112 3.872074 14 H 2.746344 2.090906 1.074029 2.980927 3.380057 15 H 3.400977 3.380057 2.980927 1.074029 2.090906 16 H 4.261174 3.872074 3.577112 1.073026 2.090903 6 7 8 9 10 6 C 0.000000 7 H 2.195909 0.000000 8 H 3.186080 2.403352 0.000000 9 H 2.209089 3.654129 3.307805 0.000000 10 H 1.081559 2.864682 4.069041 3.015690 0.000000 11 H 1.082616 2.290510 3.654129 2.403352 1.743217 12 H 2.182861 1.743217 3.015690 4.069041 2.256091 13 H 4.261174 4.211644 2.411969 4.289203 4.760038 14 H 3.400977 3.725882 3.037842 4.193086 3.519081 15 H 2.746344 4.434707 4.193086 3.037842 2.585813 16 H 3.478135 5.142841 4.289203 2.411969 3.752064 11 12 13 14 15 11 H 0.000000 12 H 2.864682 0.000000 13 H 5.142841 3.752064 0.000000 14 H 4.434707 2.585813 1.822063 0.000000 15 H 3.725882 3.519081 3.595001 2.525388 0.000000 16 H 4.211644 4.760038 3.803028 3.595001 1.822063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6224128 3.2271789 2.1807302 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2489774134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673193742 A.U. after 9 cycles Convg = 0.6059D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001256422 -0.000945228 -0.000893337 2 6 0.000357464 0.001441649 -0.000585382 3 6 0.000852577 0.007620468 0.000578033 4 6 0.000852582 -0.007620468 0.000578029 5 6 0.000357460 -0.001441649 -0.000585379 6 6 -0.001256420 0.000945223 -0.000893333 7 1 0.000013006 0.000088152 0.000102641 8 1 -0.000015906 -0.000087654 -0.000073365 9 1 -0.000015906 0.000087653 -0.000073366 10 1 -0.000068566 -0.000609191 0.000934646 11 1 0.000013005 -0.000088152 0.000102641 12 1 -0.000068566 0.000609195 0.000934653 13 1 0.000011414 0.000971849 -0.000092376 14 1 0.000106433 0.000874637 0.000029134 15 1 0.000106432 -0.000874636 0.000029136 16 1 0.000011414 -0.000971849 -0.000092376 ------------------------------------------------------------------- Cartesian Forces: Max 0.007620468 RMS 0.001682792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000185240 Magnitude of corrector gradient = 0.0118556216 Magnitude of analytic gradient = 0.0116587251 Magnitude of difference = 0.0031358422 Angle between gradients (degrees)= 15.2976 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204260 0.795905 0.202439 2 6 0 -0.029395 1.396172 -0.427717 3 6 0 -1.179604 1.530775 0.194408 4 6 0 -1.179604 -1.530775 0.194408 5 6 0 -0.029395 -1.396172 -0.427717 6 6 0 1.204260 -0.795905 0.202439 7 1 0 2.088425 1.145767 -0.315807 8 1 0 0.041939 1.652635 -1.469842 9 1 0 0.041939 -1.652635 -1.469842 10 1 0 1.281612 -1.133724 1.230091 11 1 0 2.088425 -1.145767 -0.315807 12 1 0 1.281612 1.133724 1.230091 13 1 0 -2.054886 1.902264 -0.303729 14 1 0 -1.300507 1.263624 1.227129 15 1 0 -1.300507 -1.263624 1.227129 16 1 0 -2.054886 -1.902264 -0.303729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509743 0.000000 3 C 2.494576 1.314587 0.000000 4 C 3.331113 3.205783 3.061550 0.000000 5 C 2.593107 2.792345 3.205783 1.314587 0.000000 6 C 1.591809 2.593107 3.331113 2.494576 1.509743 7 H 1.082927 2.135507 3.329950 4.254904 3.310459 8 H 2.209413 1.075586 2.068029 3.794206 3.222785 9 H 3.184786 3.222785 3.794206 2.068029 1.075586 10 H 2.187583 3.296580 3.772238 2.699606 2.129776 11 H 2.195544 3.310459 4.254904 3.329950 2.135507 12 H 1.084515 2.129776 2.699606 3.772238 3.296581 13 H 3.478832 2.091439 1.073435 3.577711 3.872683 14 H 2.746381 2.090888 1.073546 2.981576 3.380645 15 H 3.400809 3.380645 2.981576 1.073546 2.090888 16 H 4.261262 3.872683 3.577711 1.073435 2.091439 6 7 8 9 10 6 C 0.000000 7 H 2.195544 0.000000 8 H 3.184786 2.403502 0.000000 9 H 2.209413 3.653896 3.305271 0.000000 10 H 1.084515 2.869987 4.073110 3.015907 0.000000 11 H 1.082927 2.291533 3.653896 2.403502 1.743816 12 H 2.187583 1.743816 3.015907 4.073110 2.267448 13 H 4.261262 4.211824 2.412221 4.288800 4.764666 14 H 3.400809 3.725508 3.037621 4.192896 3.523439 15 H 2.746381 4.435164 4.192896 3.037621 2.585386 16 H 3.478832 5.143702 4.288800 2.412221 3.751730 11 12 13 14 15 11 H 0.000000 12 H 2.869988 0.000000 13 H 5.143702 3.751730 0.000000 14 H 4.435164 2.585386 1.822217 0.000000 15 H 3.725508 3.523439 3.596590 2.527247 0.000000 16 H 4.211824 4.764666 3.804528 3.596590 1.822217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6214225 3.2275064 2.1809044 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2233887551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673194047 A.U. after 9 cycles Convg = 0.4997D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945413 0.000707033 0.000965595 2 6 -0.000288203 0.001222922 -0.000355778 3 6 0.001254361 0.007960252 -0.000174265 4 6 0.001254358 -0.007960252 -0.000174261 5 6 -0.000288199 -0.001222922 -0.000355780 6 6 -0.000945414 -0.000707028 0.000965591 7 1 -0.000121001 -0.000159754 0.000066936 8 1 0.000001568 -0.000018278 -0.000134139 9 1 0.000001568 0.000018278 -0.000134138 10 1 -0.000181301 0.000633761 -0.000767725 11 1 -0.000121000 0.000159754 0.000066936 12 1 -0.000181301 -0.000633767 -0.000767732 13 1 0.000236715 0.000812203 0.000052723 14 1 0.000043273 0.000735404 0.000346658 15 1 0.000043273 -0.000735404 0.000346657 16 1 0.000236715 -0.000812203 0.000052723 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960252 RMS 0.001725651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000119944 Magnitude of corrector gradient = 0.0115783649 Magnitude of analytic gradient = 0.0119556599 Magnitude of difference = 0.0027323677 Angle between gradients (degrees)= 13.2079 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204202 0.796666 0.202463 2 6 0 -0.029421 1.396153 -0.427599 3 6 0 -1.179517 1.530876 0.194298 4 6 0 -1.179517 -1.530876 0.194298 5 6 0 -0.029421 -1.396153 -0.427599 6 6 0 1.204202 -0.796666 0.202463 7 1 0 2.088448 1.144878 -0.315958 8 1 0 0.041914 1.652918 -1.469750 9 1 0 0.041914 -1.652918 -1.469750 10 1 0 1.281534 -1.129410 1.229290 11 1 0 2.088448 -1.144878 -0.315958 12 1 0 1.281534 1.129410 1.229290 13 1 0 -2.054987 1.901463 -0.303734 14 1 0 -1.300415 1.263046 1.227491 15 1 0 -1.300415 -1.263046 1.227491 16 1 0 -2.054987 -1.901463 -0.303734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.494242 1.314392 0.000000 4 C 3.331611 3.205772 3.061752 0.000000 5 C 2.593697 2.792307 3.205772 1.314392 0.000000 6 C 1.593333 2.593697 3.331611 2.494242 1.509367 7 H 1.082545 2.135644 3.330007 4.254364 3.309785 8 H 2.209157 1.075683 2.067811 3.794403 3.223042 9 H 3.185541 3.223042 3.794403 2.067811 1.075683 10 H 2.184061 3.292773 3.768965 2.699843 2.129562 11 H 2.195506 3.309785 4.254364 3.330007 2.135644 12 H 1.082160 2.129562 2.699843 3.768965 3.292772 13 H 3.478379 2.091315 1.073228 3.577071 3.872019 14 H 2.746142 2.091044 1.074168 2.981292 3.380250 15 H 3.400912 3.380250 2.981293 1.074168 2.091044 16 H 4.261273 3.872019 3.577071 1.073228 2.091315 6 7 8 9 10 6 C 0.000000 7 H 2.195506 0.000000 8 H 3.185541 2.403673 0.000000 9 H 2.209157 3.653382 3.305836 0.000000 10 H 1.082160 2.865534 4.069744 3.015880 0.000000 11 H 1.082545 2.289756 3.653382 2.403673 1.743313 12 H 2.184061 1.743313 3.015880 4.069744 2.258820 13 H 4.261273 4.211962 2.412128 4.288381 4.761168 14 H 3.400912 3.725667 3.037919 4.192827 3.519987 15 H 2.746142 4.434493 4.192827 3.037919 2.585405 16 H 3.478379 5.142801 4.288381 2.412128 3.752146 11 12 13 14 15 11 H 0.000000 12 H 2.865534 0.000000 13 H 5.142801 3.752146 0.000000 14 H 4.434493 2.585405 1.822527 0.000000 15 H 3.725667 3.519987 3.595573 2.526092 0.000000 16 H 4.211962 4.761168 3.802926 3.595573 1.822527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6220104 3.2275371 2.1809408 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2440444271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673195578 A.U. after 9 cycles Convg = 0.3846D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001204215 -0.000735683 -0.000451915 2 6 -0.000037725 0.001469954 -0.000504535 3 6 0.001061339 0.007644821 0.000484072 4 6 0.001061340 -0.007644821 0.000484070 5 6 -0.000037727 -0.001469953 -0.000504534 6 6 -0.001204215 0.000735679 -0.000451911 7 1 0.000042672 0.000117187 0.000054251 8 1 0.000015698 -0.000068071 -0.000077840 9 1 0.000015698 0.000068071 -0.000077841 10 1 -0.000093111 -0.000347303 0.000584002 11 1 0.000042672 -0.000117187 0.000054251 12 1 -0.000093111 0.000347307 0.000584008 13 1 0.000136015 0.000897603 -0.000014619 14 1 0.000079328 0.000906241 -0.000073420 15 1 0.000079328 -0.000906241 -0.000073419 16 1 0.000136015 -0.000897603 -0.000014619 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644821 RMS 0.001665502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074551 Magnitude of corrector gradient = 0.0116560777 Magnitude of analytic gradient = 0.0115389369 Magnitude of difference = 0.0020773287 Angle between gradients (degrees)= 10.2602 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204252 0.796031 0.202454 2 6 0 -0.029461 1.396183 -0.427668 3 6 0 -1.179530 1.530773 0.194358 4 6 0 -1.179530 -1.530773 0.194358 5 6 0 -0.029461 -1.396183 -0.427668 6 6 0 1.204252 -0.796031 0.202454 7 1 0 2.088417 1.145808 -0.315865 8 1 0 0.041802 1.652540 -1.469887 9 1 0 0.041802 -1.652540 -1.469887 10 1 0 1.281654 -1.132715 1.229888 11 1 0 2.088417 -1.145808 -0.315865 12 1 0 1.281654 1.132715 1.229888 13 1 0 -2.055005 1.901470 -0.303832 14 1 0 -1.300360 1.263787 1.227275 15 1 0 -1.300360 -1.263787 1.227275 16 1 0 -2.055005 -1.901471 -0.303832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509730 0.000000 3 C 2.494460 1.314416 0.000000 4 C 3.331141 3.205722 3.061547 0.000000 5 C 2.593242 2.792367 3.205722 1.314416 0.000000 6 C 1.592062 2.593242 3.331141 2.494460 1.509730 7 H 1.082934 2.135555 3.329865 4.254867 3.310533 8 H 2.209439 1.075647 2.067896 3.794054 3.222733 9 H 3.184888 3.222733 3.794054 2.067896 1.075647 10 H 2.186703 3.295731 3.771461 2.699666 2.129773 11 H 2.195710 3.310533 4.254867 3.329865 2.135555 12 H 1.083959 2.129773 2.699666 3.771461 3.295731 13 H 3.478661 2.091287 1.073344 3.577003 3.872039 14 H 2.746295 2.090825 1.073684 2.981792 3.380749 15 H 3.400910 3.380749 2.981792 1.073684 2.090825 16 H 4.260939 3.872039 3.577003 1.073344 2.091287 6 7 8 9 10 6 C 0.000000 7 H 2.195710 0.000000 8 H 3.184888 2.403575 0.000000 9 H 2.209439 3.653922 3.305079 0.000000 10 H 1.083959 2.869127 4.072304 3.015996 0.000000 11 H 1.082934 2.291616 3.653922 2.403575 1.743672 12 H 2.186703 1.743672 3.015996 4.072304 2.265430 13 H 4.260939 4.211783 2.412105 4.288038 4.763599 14 H 3.400910 3.725454 3.037632 4.192975 3.522786 15 H 2.746295 4.435227 4.192975 3.037632 2.585340 16 H 3.478661 5.143345 4.288039 2.412105 3.751876 11 12 13 14 15 11 H 0.000000 12 H 2.869127 0.000000 13 H 5.143345 3.751876 0.000000 14 H 4.435227 2.585340 1.822201 0.000000 15 H 3.725454 3.522786 3.596197 2.527574 0.000000 16 H 4.211783 4.763599 3.802941 3.596197 1.822201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6216492 3.2276312 2.1809897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2313350437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673195121 A.U. after 9 cycles Convg = 0.3012D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965348 0.000473136 0.000586397 2 6 -0.000075836 0.001230178 -0.000483581 3 6 0.001082542 0.007880477 0.000069626 4 6 0.001082540 -0.007880477 0.000069628 5 6 -0.000075834 -0.001230178 -0.000483581 6 6 -0.000965349 -0.000473132 0.000586393 7 1 -0.000124494 -0.000146942 0.000090151 8 1 0.000007776 -0.000045079 -0.000097149 9 1 0.000007776 0.000045079 -0.000097148 10 1 -0.000169695 0.000409022 -0.000444477 11 1 -0.000124494 0.000146942 0.000090151 12 1 -0.000169696 -0.000409027 -0.000444482 13 1 0.000193370 0.000870768 0.000024710 14 1 0.000051686 0.000761055 0.000254326 15 1 0.000051686 -0.000761055 0.000254326 16 1 0.000193370 -0.000870768 0.000024711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007880477 RMS 0.001688496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046886 Magnitude of corrector gradient = 0.0115237983 Magnitude of analytic gradient = 0.0116982402 Magnitude of difference = 0.0017188032 Angle between gradients (degrees)= 8.4457 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28930 NET REACTION COORDINATE UP TO THIS POINT = 5.81259 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200537 0.797440 0.202831 2 6 0 -0.029499 1.401007 -0.429286 3 6 0 -1.176094 1.557423 0.195244 4 6 0 -1.176094 -1.557423 0.195244 5 6 0 -0.029499 -1.401007 -0.429286 6 6 0 1.200537 -0.797440 0.202831 7 1 0 2.086817 1.143191 -0.313189 8 1 0 0.042924 1.651619 -1.472983 9 1 0 0.042924 -1.651619 -1.472983 10 1 0 1.275831 -1.126078 1.229528 11 1 0 2.086817 -1.143191 -0.313189 12 1 0 1.275831 1.126078 1.229528 13 1 0 -2.047018 1.939296 -0.302447 14 1 0 -1.298200 1.296541 1.230700 15 1 0 -1.298200 -1.296541 1.230700 16 1 0 -2.047018 -1.939296 -0.302447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508925 0.000000 3 C 2.495198 1.314985 0.000000 4 C 3.345717 3.233733 3.114847 0.000000 5 C 2.597255 2.802014 3.233733 1.314985 0.000000 6 C 1.594881 2.597255 3.345717 2.495198 1.508925 7 H 1.082271 2.135121 3.328165 4.265960 3.311377 8 H 2.208629 1.075804 2.068298 3.816666 3.226929 9 H 3.185328 3.226929 3.816666 2.068298 1.075804 10 H 2.181673 3.292675 3.779267 2.695875 2.128646 11 H 2.194953 3.311377 4.265960 3.328165 2.135121 12 H 1.080638 2.128646 2.695875 3.779267 3.292675 13 H 3.479333 2.091943 1.073327 3.637754 3.904369 14 H 2.747600 2.091905 1.074774 3.038452 3.412025 15 H 3.418327 3.412026 3.038452 1.074774 2.091905 16 H 4.276874 3.904369 3.637754 1.073327 2.091943 6 7 8 9 10 6 C 0.000000 7 H 2.194953 0.000000 8 H 3.185328 2.404396 0.000000 9 H 2.208629 3.651518 3.303238 0.000000 10 H 1.080638 2.861338 4.066845 3.016590 0.000000 11 H 1.082271 2.286383 3.651518 2.404396 1.742976 12 H 2.181673 1.742976 3.016590 4.066845 2.252157 13 H 4.276874 4.209808 2.412627 4.316559 4.773342 14 H 3.418327 3.723634 3.038847 4.219023 3.534787 15 H 2.747600 4.449070 4.219024 3.038847 2.579669 16 H 3.479333 5.156591 4.316559 2.412627 3.748279 11 12 13 14 15 11 H 0.000000 12 H 2.861338 0.000000 13 H 5.156591 3.748279 0.000000 14 H 4.449070 2.579669 1.823294 0.000000 15 H 3.723634 3.534787 3.658129 2.593082 0.000000 16 H 4.209808 4.773342 3.878593 3.658129 1.823294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6409829 3.1701238 2.1601379 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7780970046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674191613 A.U. after 10 cycles Convg = 0.3957D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001241427 -0.002455890 -0.001230231 2 6 -0.000690628 0.001608759 -0.000294302 3 6 0.001474169 0.006517799 0.000471020 4 6 0.001474177 -0.006517798 0.000471013 5 6 -0.000690636 -0.001608759 -0.000294298 6 6 -0.001241426 0.002455879 -0.001230221 7 1 0.000166932 0.000403495 0.000025618 8 1 -0.000027168 -0.000165614 -0.000026812 9 1 -0.000027169 0.000165613 -0.000026814 10 1 -0.000018184 -0.001002114 0.001453342 11 1 0.000166932 -0.000403496 0.000025618 12 1 -0.000018184 0.001002128 0.001453359 13 1 0.000187924 0.000661649 -0.000029187 14 1 0.000148382 0.000987211 -0.000369460 15 1 0.000148382 -0.000987211 -0.000369457 16 1 0.000187924 -0.000661649 -0.000029188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006517799 RMS 0.001608033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200651 0.794924 0.202908 2 6 0 -0.029990 1.400873 -0.429410 3 6 0 -1.175722 1.557008 0.195302 4 6 0 -1.175722 -1.557008 0.195302 5 6 0 -0.029990 -1.400873 -0.429410 6 6 0 1.200651 -0.794924 0.202908 7 1 0 2.086562 1.145907 -0.312604 8 1 0 0.042472 1.649575 -1.473368 9 1 0 0.042472 -1.649575 -1.473368 10 1 0 1.275649 -1.132829 1.231086 11 1 0 2.086562 -1.145907 -0.312604 12 1 0 1.275649 1.132829 1.231086 13 1 0 -2.046587 1.937929 -0.303004 14 1 0 -1.297798 1.299456 1.230005 15 1 0 -1.297798 -1.299456 1.230005 16 1 0 -2.046587 -1.937929 -0.303004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510455 0.000000 3 C 2.495592 1.314286 0.000000 4 C 3.343470 3.232960 3.114016 0.000000 5 C 2.595347 2.801746 3.232960 1.314286 0.000000 6 C 1.589848 2.595347 3.343470 2.495592 1.510455 7 H 1.083411 2.135051 3.327082 4.266874 3.313536 8 H 2.209458 1.075617 2.068097 3.814528 3.224954 9 H 3.182271 3.224954 3.814528 2.068097 1.075617 10 H 2.186094 3.298724 3.783820 2.694810 2.129269 11 H 2.194861 3.313536 4.266874 3.327082 2.135051 12 H 1.084876 2.129269 2.694810 3.783820 3.298724 13 H 3.479505 2.090711 1.073226 3.636110 3.902594 14 H 2.748041 2.090761 1.073241 3.040543 3.413616 15 H 3.418129 3.413616 3.040543 1.073241 2.090761 16 H 4.274223 3.902594 3.636110 1.073226 2.090711 6 7 8 9 10 6 C 0.000000 7 H 2.194861 0.000000 8 H 3.182271 2.404029 0.000000 9 H 2.209458 3.652450 3.299149 0.000000 10 H 1.084876 2.869354 4.071433 3.016923 0.000000 11 H 1.083411 2.291814 3.652450 2.404029 1.743769 12 H 2.186094 1.743769 3.016923 4.071433 2.265657 13 H 4.274223 4.208362 2.411859 4.313247 4.777053 14 H 3.418129 3.722515 3.037620 4.219163 3.540994 15 H 2.748041 4.451218 4.219163 3.037620 2.578836 16 H 3.479505 5.156845 4.313247 2.411859 3.746848 11 12 13 14 15 11 H 0.000000 12 H 2.869355 0.000000 13 H 5.156845 3.746848 0.000000 14 H 4.451218 2.578836 1.821661 0.000000 15 H 3.722515 3.540994 3.659435 2.598912 0.000000 16 H 4.208362 4.777053 3.875857 3.659435 1.821661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6415038 3.1719514 2.1612867 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7988544721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674198985 A.U. after 9 cycles Convg = 0.5534D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777294 0.001358548 0.001072832 2 6 0.000307212 0.000634528 -0.000500568 3 6 0.000865590 0.007226428 -0.000265892 4 6 0.000865586 -0.007226428 -0.000265888 5 6 0.000307216 -0.000634529 -0.000500571 6 6 -0.000777294 -0.001358538 0.001072822 7 1 -0.000300102 -0.000345941 0.000177499 8 1 -0.000078595 -0.000081736 -0.000145627 9 1 -0.000078595 0.000081737 -0.000145626 10 1 -0.000180073 0.000717851 -0.000971776 11 1 -0.000300102 0.000345942 0.000177500 12 1 -0.000180073 -0.000717861 -0.000971790 13 1 0.000074395 0.000760144 -0.000048231 14 1 0.000088866 0.000524003 0.000681774 15 1 0.000088866 -0.000524004 0.000681773 16 1 0.000074395 -0.000760144 -0.000048231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226428 RMS 0.001587581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000329849 Magnitude of corrector gradient = 0.0105997781 Magnitude of analytic gradient = 0.0109990865 Magnitude of difference = 0.0048321468 Angle between gradients (degrees)= 25.7700 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200478 0.796938 0.202922 2 6 0 -0.029611 1.400551 -0.429388 3 6 0 -1.175894 1.557216 0.195227 4 6 0 -1.175894 -1.557216 0.195227 5 6 0 -0.029611 -1.400551 -0.429388 6 6 0 1.200478 -0.796938 0.202922 7 1 0 2.086668 1.143603 -0.312756 8 1 0 0.042230 1.649628 -1.473376 9 1 0 0.042230 -1.649628 -1.473376 10 1 0 1.275544 -1.127564 1.230123 11 1 0 2.086668 -1.143603 -0.312756 12 1 0 1.275544 1.127564 1.230123 13 1 0 -2.046926 1.938479 -0.302831 14 1 0 -1.297322 1.297932 1.230951 15 1 0 -1.297322 -1.297932 1.230951 16 1 0 -2.046926 -1.938479 -0.302831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509067 0.000000 3 C 2.495040 1.314782 0.000000 4 C 3.345033 3.233032 3.114433 0.000000 5 C 2.596515 2.801102 3.233032 1.314782 0.000000 6 C 1.593876 2.596515 3.345033 2.495040 1.509067 7 H 1.082328 2.135009 3.327677 4.265769 3.311338 8 H 2.208754 1.075692 2.067995 3.814698 3.224697 9 H 3.183897 3.224697 3.814697 2.067995 1.075692 10 H 2.182770 3.293747 3.780027 2.695396 2.128832 11 H 2.194756 3.311338 4.265769 3.327677 2.135009 12 H 1.081707 2.128832 2.695396 3.780027 3.293747 13 H 3.479157 2.091636 1.073368 3.636845 3.903164 14 H 2.747152 2.091494 1.074569 3.039629 3.412569 15 H 3.418235 3.412569 3.039629 1.074569 2.091494 16 H 4.275970 3.903164 3.636845 1.073368 2.091636 6 7 8 9 10 6 C 0.000000 7 H 2.194756 0.000000 8 H 3.183897 2.404751 0.000000 9 H 2.208754 3.650878 3.299257 0.000000 10 H 1.081707 2.862969 4.067280 3.017039 0.000000 11 H 1.082328 2.287205 3.650878 2.404751 1.743173 12 H 2.182770 1.743173 3.017039 4.067280 2.255128 13 H 4.275970 4.209338 2.412092 4.313846 4.773822 14 H 3.418235 3.722666 3.038335 4.218519 3.535912 15 H 2.747152 4.449215 4.218519 3.038335 2.578501 16 H 3.479157 5.156154 4.313846 2.412092 3.747844 11 12 13 14 15 11 H 0.000000 12 H 2.862969 0.000000 13 H 5.156154 3.747844 0.000000 14 H 4.449215 2.578501 1.823374 0.000000 15 H 3.722666 3.535912 3.659064 2.595864 0.000000 16 H 4.209338 4.773822 3.876957 3.659064 1.823374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6415587 3.1713160 2.1609851 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7995152989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674201138 A.U. after 9 cycles Convg = 0.4085D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001163897 -0.001706980 -0.000539769 2 6 -0.000518088 0.001411668 -0.000376730 3 6 0.001302997 0.006706036 0.000428560 4 6 0.001303001 -0.006706035 0.000428557 5 6 -0.000518091 -0.001411668 -0.000376728 6 6 -0.001163897 0.001706971 -0.000539761 7 1 0.000164613 0.000305620 -0.000006648 8 1 0.000010297 -0.000126010 -0.000105030 9 1 0.000010296 0.000126009 -0.000105031 10 1 -0.000065247 -0.000608429 0.000814129 11 1 0.000164614 -0.000305621 -0.000006649 12 1 -0.000065246 0.000608439 0.000814141 13 1 0.000185224 0.000646607 0.000021992 14 1 0.000084100 0.000916759 -0.000236513 15 1 0.000084100 -0.000916760 -0.000236512 16 1 0.000185224 -0.000646607 0.000021992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706036 RMS 0.001532379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000197794 Magnitude of corrector gradient = 0.0104209108 Magnitude of analytic gradient = 0.0106166355 Magnitude of difference = 0.0037392289 Angle between gradients (degrees)= 20.4489 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200630 0.795537 0.202926 2 6 0 -0.029937 1.400733 -0.429422 3 6 0 -1.175729 1.557083 0.195260 4 6 0 -1.175729 -1.557083 0.195260 5 6 0 -0.029937 -1.400733 -0.429422 6 6 0 1.200630 -0.795537 0.202926 7 1 0 2.086577 1.145670 -0.312626 8 1 0 0.042134 1.649267 -1.473523 9 1 0 0.042134 -1.649267 -1.473523 10 1 0 1.275683 -1.131497 1.230876 11 1 0 2.086577 -1.145670 -0.312626 12 1 0 1.275683 1.131497 1.230876 13 1 0 -2.046916 1.937119 -0.303051 14 1 0 -1.297390 1.299066 1.230428 15 1 0 -1.297390 -1.299066 1.230428 16 1 0 -2.046916 -1.937119 -0.303051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510107 0.000000 3 C 2.495414 1.314348 0.000000 4 C 3.343944 3.232915 3.114166 0.000000 5 C 2.595720 2.801466 3.232915 1.314348 0.000000 6 C 1.591075 2.595720 3.343944 2.495414 1.510107 7 H 1.083185 2.135025 3.327138 4.266786 3.313222 8 H 2.209401 1.075691 2.067976 3.814277 3.224569 9 H 3.182714 3.224569 3.814277 2.067976 1.075691 10 H 2.185355 3.297487 3.782906 2.695003 2.129254 11 H 2.195218 3.313222 4.266786 3.327138 2.135025 12 H 1.084058 2.129254 2.695003 3.782906 3.297487 13 H 3.479335 2.090905 1.073177 3.635482 3.901977 14 H 2.747618 2.090903 1.073754 3.040388 3.413276 15 H 3.418073 3.413276 3.040388 1.073754 2.090903 16 H 4.274339 3.901977 3.635482 1.073177 2.090905 6 7 8 9 10 6 C 0.000000 7 H 2.195218 0.000000 8 H 3.182714 2.404380 0.000000 9 H 2.209401 3.652274 3.298535 0.000000 10 H 1.084058 2.868002 4.070389 3.017202 0.000000 11 H 1.083185 2.291340 3.652274 2.404380 1.743602 12 H 2.185355 1.743602 3.017202 4.070389 2.262994 13 H 4.274339 4.208592 2.411844 4.312343 4.775876 14 H 3.418073 3.722335 3.037815 4.218809 3.539539 15 H 2.747618 4.450728 4.218809 3.037815 2.578523 16 H 3.479335 5.156495 4.312343 2.411844 3.747215 11 12 13 14 15 11 H 0.000000 12 H 2.868002 0.000000 13 H 5.156495 3.747215 0.000000 14 H 4.450728 2.578523 1.822212 0.000000 15 H 3.722335 3.539539 3.658721 2.598132 0.000000 16 H 4.208592 4.775876 3.874238 3.658721 1.822212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6414188 3.1718694 2.1612689 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7983390869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674204380 A.U. after 9 cycles Convg = 0.3249D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840942 0.000536645 0.000627461 2 6 0.000151539 0.000848744 -0.000547774 3 6 0.000938360 0.006957585 0.000110623 4 6 0.000938358 -0.006957585 0.000110624 5 6 0.000151541 -0.000848744 -0.000547775 6 6 -0.000840942 -0.000536638 0.000627454 7 1 -0.000199149 -0.000225146 0.000142724 8 1 -0.000036226 -0.000115053 -0.000100973 9 1 -0.000036226 0.000115053 -0.000100973 10 1 -0.000166490 0.000375664 -0.000516085 11 1 -0.000199149 0.000225146 0.000142725 12 1 -0.000166490 -0.000375671 -0.000516095 13 1 0.000068135 0.000796159 -0.000047425 14 1 0.000084773 0.000677170 0.000331457 15 1 0.000084773 -0.000677170 0.000331457 16 1 0.000068135 -0.000796159 -0.000047425 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957585 RMS 0.001493319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104934 Magnitude of corrector gradient = 0.0103486370 Magnitude of analytic gradient = 0.0103460167 Magnitude of difference = 0.0026531134 Angle between gradients (degrees)= 14.7315 Pt 21 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200510 0.796484 0.202913 2 6 0 -0.029697 1.400575 -0.429399 3 6 0 -1.175835 1.557141 0.195245 4 6 0 -1.175835 -1.557141 0.195245 5 6 0 -0.029697 -1.400575 -0.429399 6 6 0 1.200510 -0.796484 0.202913 7 1 0 2.086635 1.143978 -0.312745 8 1 0 0.042067 1.649230 -1.473497 9 1 0 0.042067 -1.649230 -1.473497 10 1 0 1.275630 -1.128670 1.230333 11 1 0 2.086635 -1.143978 -0.312745 12 1 0 1.275630 1.128670 1.230333 13 1 0 -2.047127 1.937604 -0.302978 14 1 0 -1.297226 1.298320 1.230862 15 1 0 -1.297226 -1.298320 1.230862 16 1 0 -2.047127 -1.937604 -0.302978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509355 0.000000 3 C 2.495129 1.314658 0.000000 4 C 3.344641 3.232939 3.114282 0.000000 5 C 2.596208 2.801151 3.232939 1.314658 0.000000 6 C 1.592969 2.596208 3.344641 2.495129 1.509355 7 H 1.082531 2.135021 3.327532 4.265889 3.311680 8 H 2.208963 1.075695 2.067962 3.814289 3.224376 9 H 3.183372 3.224376 3.814289 2.067962 1.075695 10 H 2.183450 3.294795 3.780828 2.695306 2.128972 11 H 2.194657 3.311680 4.265889 3.327532 2.135021 12 H 1.082397 2.128972 2.695306 3.780828 3.294794 13 H 3.479256 2.091508 1.073373 3.636017 3.902493 14 H 2.747217 2.091304 1.074349 3.039884 3.412790 15 H 3.418124 3.412790 3.039884 1.074349 2.091304 16 H 4.275314 3.902493 3.636017 1.073373 2.091508 6 7 8 9 10 6 C 0.000000 7 H 2.194657 0.000000 8 H 3.183372 2.404763 0.000000 9 H 2.208963 3.650975 3.298460 0.000000 10 H 1.082397 2.864219 4.068059 3.017178 0.000000 11 H 1.082531 2.287957 3.650975 2.404763 1.743289 12 H 2.183450 1.743289 3.017178 4.068059 2.257339 13 H 4.275314 4.209267 2.412054 4.312798 4.774284 14 H 3.418124 3.722508 3.038158 4.218450 3.536929 15 H 2.747217 4.449502 4.218450 3.038158 2.578443 16 H 3.479256 5.155991 4.312798 2.412054 3.747817 11 12 13 14 15 11 H 0.000000 12 H 2.864219 0.000000 13 H 5.155991 3.747817 0.000000 14 H 4.449502 2.578443 1.823102 0.000000 15 H 3.722508 3.536929 3.658719 2.596641 0.000000 16 H 4.209267 4.774284 3.875209 3.658719 1.823102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6414856 3.1717189 2.1611893 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8026312538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674204033 A.U. after 8 cycles Convg = 0.9727D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001082301 -0.001025718 -0.000176866 2 6 -0.000344578 0.001238142 -0.000441546 3 6 0.001160913 0.006764073 0.000332506 4 6 0.001160915 -0.006764073 0.000332505 5 6 -0.000344579 -0.001238142 -0.000441546 6 6 -0.001082301 0.001025712 -0.000176861 7 1 0.000078610 0.000181740 0.000023989 8 1 0.000005742 -0.000120416 -0.000101101 9 1 0.000005742 0.000120415 -0.000101102 10 1 -0.000096076 -0.000327164 0.000419201 11 1 0.000078610 -0.000181741 0.000023989 12 1 -0.000096076 0.000327171 0.000419209 13 1 0.000196424 0.000692782 0.000025274 14 1 0.000081266 0.000856221 -0.000081462 15 1 0.000081266 -0.000856222 -0.000081462 16 1 0.000196424 -0.000692782 0.000025274 ------------------------------------------------------------------- Cartesian Forces: Max 0.006764073 RMS 0.001485127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053487 Magnitude of corrector gradient = 0.0101767658 Magnitude of analytic gradient = 0.0102892634 Magnitude of difference = 0.0018729997 Angle between gradients (degrees)= 10.4830 Pt 21 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28806 NET REACTION COORDINATE UP TO THIS POINT = 6.10065 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197032 0.793151 0.203522 2 6 0 -0.030558 1.404619 -0.431431 3 6 0 -1.171756 1.583551 0.196347 4 6 0 -1.171756 -1.583551 0.196347 5 6 0 -0.030558 -1.404619 -0.431431 6 6 0 1.197032 -0.793151 0.203522 7 1 0 2.084518 1.145889 -0.308916 8 1 0 0.042194 1.643584 -1.477733 9 1 0 0.042194 -1.643584 -1.477733 10 1 0 1.269378 -1.131774 1.232018 11 1 0 2.084518 -1.145889 -0.308916 12 1 0 1.269378 1.131774 1.232018 13 1 0 -2.039012 1.971216 -0.302653 14 1 0 -1.294226 1.335776 1.233674 15 1 0 -1.294226 -1.335776 1.233674 16 1 0 -2.039012 -1.971216 -0.302653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511302 0.000000 3 C 2.497186 1.314707 0.000000 4 C 3.355580 3.259692 3.167102 0.000000 5 C 2.596215 2.809237 3.259692 1.314707 0.000000 6 C 1.586302 2.596215 3.355580 2.497186 1.511302 7 H 1.083812 2.134361 3.324178 4.278838 3.315666 8 H 2.209865 1.075707 2.068774 3.832834 3.223597 9 H 3.177727 3.223597 3.832834 2.068774 1.075707 10 H 2.183661 3.300027 3.795357 2.689954 2.128694 11 H 2.193194 3.315666 4.278838 3.324178 2.134361 12 H 1.085221 2.128694 2.689954 3.795357 3.300027 13 H 3.480809 2.090814 1.073042 3.692899 3.930233 14 H 2.749912 2.091451 1.073517 3.100567 3.446620 15 H 3.435099 3.446620 3.100567 1.073517 2.091451 16 H 4.286014 3.930233 3.692899 1.073042 2.090814 6 7 8 9 10 6 C 0.000000 7 H 2.193194 0.000000 8 H 3.177727 2.405186 0.000000 9 H 2.209865 3.649435 3.287168 0.000000 10 H 1.085221 2.868219 4.068334 3.018391 0.000000 11 H 1.083812 2.291777 3.649435 2.405186 1.743311 12 H 2.183661 1.743311 3.018391 4.068334 2.263547 13 H 4.286014 4.205318 2.412379 4.333476 4.788445 14 H 3.435099 3.719079 3.038501 4.244329 3.558211 15 H 2.749912 4.467007 4.244329 3.038501 2.571708 16 H 3.480809 5.169128 4.333476 2.412379 3.742369 11 12 13 14 15 11 H 0.000000 12 H 2.868219 0.000000 13 H 5.169128 3.742369 0.000000 14 H 4.467007 2.571708 1.821755 0.000000 15 H 3.719079 3.558211 3.721721 2.671552 0.000000 16 H 4.205318 4.788445 3.942433 3.721721 1.821755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6611962 3.1191488 2.1426450 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3911713806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.675085959 A.U. after 9 cycles Convg = 0.8670D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695762 0.002702659 0.001173338 2 6 0.000045262 0.000279187 -0.000192284 3 6 0.001231668 0.006066094 -0.000452432 4 6 0.001231660 -0.006066095 -0.000452426 5 6 0.000045268 -0.000279188 -0.000192288 6 6 -0.000695763 -0.002702644 0.001173324 7 1 -0.000405358 -0.000535175 0.000229656 8 1 -0.000150889 -0.000146563 -0.000103007 9 1 -0.000150888 0.000146565 -0.000103005 10 1 -0.000201395 0.000808864 -0.001143748 11 1 -0.000405359 0.000535178 0.000229658 12 1 -0.000201395 -0.000808882 -0.001143771 13 1 -0.000011709 0.000821832 -0.000115141 14 1 0.000188184 0.000562989 0.000603634 15 1 0.000188184 -0.000562988 0.000603633 16 1 -0.000011708 -0.000821832 -0.000115141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066095 RMS 0.001468675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196650 0.796444 0.203611 2 6 0 -0.030242 1.404341 -0.431272 3 6 0 -1.171713 1.583198 0.196097 4 6 0 -1.171713 -1.583198 0.196097 5 6 0 -0.030242 -1.404341 -0.431272 6 6 0 1.196650 -0.796444 0.203611 7 1 0 2.084530 1.142724 -0.309224 8 1 0 0.041478 1.643103 -1.477713 9 1 0 0.041478 -1.643103 -1.477713 10 1 0 1.269205 -1.127300 1.231098 11 1 0 2.084530 -1.142724 -0.309224 12 1 0 1.269205 1.127300 1.231098 13 1 0 -2.038913 1.973415 -0.302437 14 1 0 -1.292922 1.335544 1.234548 15 1 0 -1.292922 -1.335544 1.234548 16 1 0 -2.038913 -1.973415 -0.302437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509264 0.000000 3 C 2.495633 1.314739 0.000000 4 C 3.357365 3.259131 3.166396 0.000000 5 C 2.598422 2.808681 3.259131 1.314739 0.000000 6 C 1.592889 2.598422 3.357365 2.495633 1.509264 7 H 1.082238 2.134385 3.324528 4.276578 3.312808 8 H 2.208643 1.075727 2.068106 3.831774 3.222901 9 H 3.180041 3.222901 3.831774 2.068106 1.075727 10 H 2.182152 3.295640 3.791584 2.690195 2.128095 11 H 2.193560 3.312808 4.276578 3.324528 2.134385 12 H 1.081878 2.128095 2.690195 3.791584 3.295640 13 H 3.479973 2.091699 1.073704 3.694600 3.931996 14 H 2.747987 2.091423 1.074433 3.100344 3.446199 15 H 3.436012 3.446199 3.100344 1.074433 2.091423 16 H 4.289181 3.931996 3.694600 1.073704 2.091699 6 7 8 9 10 6 C 0.000000 7 H 2.193560 0.000000 8 H 3.180041 2.406201 0.000000 9 H 2.208643 3.646952 3.286205 0.000000 10 H 1.081878 2.861880 4.064493 3.018447 0.000000 11 H 1.082238 2.285449 3.646952 2.406201 1.742867 12 H 2.182152 1.742867 3.018447 4.064493 2.254600 13 H 4.289181 4.206290 2.412138 4.334571 4.786419 14 H 3.436012 3.718547 3.038351 4.243739 3.553886 15 H 2.747987 4.464553 4.243739 3.038351 2.570578 16 H 3.479973 5.168477 4.334571 2.412138 3.743165 11 12 13 14 15 11 H 0.000000 12 H 2.861880 0.000000 13 H 5.168477 3.743165 0.000000 14 H 4.464553 2.570578 1.823651 0.000000 15 H 3.718547 3.553886 3.723982 2.671089 0.000000 16 H 4.206290 4.786419 3.946831 3.723982 1.823651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6628441 3.1181256 2.1424189 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3997187445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675095163 A.U. after 9 cycles Convg = 0.4776D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156775 -0.001682572 -0.000315818 2 6 -0.000402492 0.001025047 -0.000477296 3 6 0.000951690 0.006224001 0.000182767 4 6 0.000951694 -0.006224000 0.000182764 5 6 -0.000402496 -0.001025047 -0.000477294 6 6 -0.001156774 0.001682560 -0.000315806 7 1 0.000259438 0.000367525 -0.000078664 8 1 -0.000021284 -0.000158695 -0.000103713 9 1 -0.000021285 0.000158694 -0.000103714 10 1 -0.000057148 -0.000538662 0.000726193 11 1 0.000259439 -0.000367526 -0.000078665 12 1 -0.000057147 0.000538675 0.000726211 13 1 0.000341991 0.000384360 0.000111494 14 1 0.000084579 0.000783789 -0.000044976 15 1 0.000084579 -0.000783789 -0.000044976 16 1 0.000341991 -0.000384360 0.000111494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006224001 RMS 0.001404652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000304381 Magnitude of corrector gradient = 0.0094133668 Magnitude of analytic gradient = 0.0097317124 Magnitude of difference = 0.0044699293 Angle between gradients (degrees)= 26.9376 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196922 0.794229 0.203708 2 6 0 -0.030605 1.404204 -0.431434 3 6 0 -1.171610 1.583345 0.196225 4 6 0 -1.171610 -1.583345 0.196225 5 6 0 -0.030605 -1.404204 -0.431434 6 6 0 1.196922 -0.794229 0.203708 7 1 0 2.084477 1.145387 -0.308910 8 1 0 0.041363 1.642160 -1.477998 9 1 0 0.041363 -1.642160 -1.477998 10 1 0 1.269154 -1.130806 1.231753 11 1 0 2.084477 -1.145387 -0.308910 12 1 0 1.269154 1.130806 1.231753 13 1 0 -2.038916 1.970655 -0.302740 14 1 0 -1.293144 1.336549 1.234268 15 1 0 -1.293144 -1.336549 1.234268 16 1 0 -2.038916 -1.970655 -0.302740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510727 0.000000 3 C 2.496538 1.314511 0.000000 4 C 3.356018 3.259033 3.166689 0.000000 5 C 2.596793 2.808408 3.259033 1.314511 0.000000 6 C 1.588458 2.596793 3.356018 2.496538 1.510727 7 H 1.083440 2.134378 3.324014 4.278228 3.314966 8 H 2.209623 1.075685 2.068280 3.831214 3.221926 9 H 3.177962 3.221926 3.831214 2.068280 1.075685 10 H 2.183542 3.298764 3.794241 2.689691 2.128453 11 H 2.193773 3.314966 4.278228 3.324014 2.134378 12 H 1.084149 2.128453 2.689691 3.794241 3.298764 13 H 3.480102 2.090632 1.072938 3.692167 3.929319 14 H 2.748926 2.091206 1.073877 3.101303 3.446780 15 H 3.435505 3.446780 3.101303 1.073877 2.091206 16 H 4.286224 3.929319 3.692167 1.072938 2.090632 6 7 8 9 10 6 C 0.000000 7 H 2.193773 0.000000 8 H 3.177962 2.405798 0.000000 9 H 2.209623 3.648492 3.284319 0.000000 10 H 1.084149 2.866958 4.066886 3.018560 0.000000 11 H 1.083440 2.290774 3.648492 2.405798 1.743160 12 H 2.183542 1.743160 3.018560 4.066886 2.261612 13 H 4.286224 4.205172 2.411783 4.331423 4.787177 14 H 3.435505 3.718368 3.038205 4.243819 3.557137 15 H 2.748926 4.466511 4.243819 3.038205 2.570546 16 H 3.480102 5.168377 4.331423 2.411783 3.742104 11 12 13 14 15 11 H 0.000000 12 H 2.866958 0.000000 13 H 5.168377 3.742104 0.000000 14 H 4.466511 2.570546 1.822267 0.000000 15 H 3.718368 3.557137 3.722387 2.673098 0.000000 16 H 4.205172 4.787177 3.941310 3.722387 1.822267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6619921 3.1194395 2.1430213 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4070119305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675097811 A.U. after 9 cycles Convg = 0.3355D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790797 0.001370475 0.000616393 2 6 0.000124714 0.000443926 -0.000381980 3 6 0.001106662 0.006048484 0.000031759 4 6 0.001106658 -0.006048485 0.000031761 5 6 0.000124718 -0.000443926 -0.000381982 6 6 -0.000790797 -0.001370465 0.000616385 7 1 -0.000245003 -0.000330760 0.000169412 8 1 -0.000077078 -0.000157508 -0.000128685 9 1 -0.000077078 0.000157508 -0.000128685 10 1 -0.000156137 0.000427033 -0.000531516 11 1 -0.000245003 0.000330762 0.000169413 12 1 -0.000156137 -0.000427044 -0.000531529 13 1 -0.000092660 0.000794956 -0.000125376 14 1 0.000130298 0.000639016 0.000350004 15 1 0.000130298 -0.000639015 0.000350004 16 1 -0.000092659 -0.000794956 -0.000125376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048485 RMS 0.001338386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000147470 Magnitude of corrector gradient = 0.0092978088 Magnitude of analytic gradient = 0.0092726119 Magnitude of difference = 0.0032240860 Angle between gradients (degrees)= 19.9954 Pt 22 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196755 0.795587 0.203689 2 6 0 -0.030371 1.404043 -0.431360 3 6 0 -1.171678 1.583236 0.196152 4 6 0 -1.171678 -1.583236 0.196152 5 6 0 -0.030371 -1.404043 -0.431360 6 6 0 1.196755 -0.795587 0.203689 7 1 0 2.084496 1.143339 -0.309135 8 1 0 0.041134 1.642098 -1.477982 9 1 0 0.041134 -1.642098 -1.477982 10 1 0 1.269233 -1.128458 1.231234 11 1 0 2.084496 -1.143339 -0.309135 12 1 0 1.269233 1.128458 1.231234 13 1 0 -2.039201 1.971768 -0.302650 14 1 0 -1.292772 1.335942 1.234695 15 1 0 -1.292772 -1.335942 1.234695 16 1 0 -2.039201 -1.971768 -0.302650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509750 0.000000 3 C 2.495982 1.314710 0.000000 4 C 3.356834 3.258863 3.166472 0.000000 5 C 2.597595 2.808086 3.258863 1.314710 0.000000 6 C 1.591174 2.597595 3.356834 2.495982 1.509750 7 H 1.082591 2.134377 3.324379 4.276938 3.313119 8 H 2.209085 1.075733 2.068116 3.830981 3.221724 9 H 3.178960 3.221724 3.830981 2.068116 1.075733 10 H 2.182442 3.296475 3.792457 2.690031 2.128177 11 H 2.193287 3.313119 4.276938 3.324379 2.134377 12 H 1.082546 2.128177 2.690031 3.792457 3.296475 13 H 3.480114 2.091477 1.073478 3.693163 3.930402 14 H 2.748218 2.091419 1.074426 3.100780 3.446290 15 H 3.435715 3.446290 3.100780 1.074426 2.091419 16 H 4.287895 3.930402 3.693163 1.073478 2.091477 6 7 8 9 10 6 C 0.000000 7 H 2.193287 0.000000 8 H 3.178960 2.406302 0.000000 9 H 2.209085 3.646943 3.284196 0.000000 10 H 1.082546 2.863295 4.064980 3.018593 0.000000 11 H 1.082591 2.286679 3.646943 2.406302 1.742875 12 H 2.182442 1.742875 3.018593 4.064980 2.256916 13 H 4.287895 4.206092 2.412029 4.332347 4.786433 14 H 3.435715 3.718393 3.038364 4.243424 3.554877 15 H 2.748218 4.464996 4.243424 3.038364 2.570395 16 H 3.480114 5.168057 4.332347 2.412029 3.742954 11 12 13 14 15 11 H 0.000000 12 H 2.863295 0.000000 13 H 5.168057 3.742954 0.000000 14 H 4.464996 2.570395 1.823420 0.000000 15 H 3.718393 3.554877 3.723107 2.671884 0.000000 16 H 4.206092 4.786433 3.943536 3.723107 1.823420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6623324 3.1191509 2.1429072 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4089682447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675099962 A.U. after 9 cycles Convg = 0.2638D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059534 -0.000608680 -0.000056855 2 6 -0.000312175 0.000878875 -0.000443767 3 6 0.001036045 0.006062886 0.000228167 4 6 0.001036046 -0.006062885 0.000228166 5 6 -0.000312176 -0.000878875 -0.000443766 6 6 -0.001059533 0.000608673 -0.000056847 7 1 0.000113163 0.000168861 -0.000009835 8 1 -0.000016514 -0.000166047 -0.000099758 9 1 -0.000016514 0.000166046 -0.000099759 10 1 -0.000090498 -0.000238994 0.000363668 11 1 0.000113163 -0.000168862 -0.000009835 12 1 -0.000090498 0.000239000 0.000363678 13 1 0.000230838 0.000541322 0.000052533 14 1 0.000098674 0.000789468 -0.000034161 15 1 0.000098674 -0.000789468 -0.000034161 16 1 0.000230838 -0.000541322 0.000052533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062886 RMS 0.001318256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066238 Magnitude of corrector gradient = 0.0090536463 Magnitude of analytic gradient = 0.0091331469 Magnitude of difference = 0.0020516332 Angle between gradients (degrees)= 12.9449 Pt 22 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196862 0.794791 0.203708 2 6 0 -0.030555 1.404148 -0.431398 3 6 0 -1.171599 1.583256 0.196173 4 6 0 -1.171599 -1.583256 0.196173 5 6 0 -0.030555 -1.404148 -0.431398 6 6 0 1.196862 -0.794791 0.203708 7 1 0 2.084456 1.144749 -0.309082 8 1 0 0.041118 1.642026 -1.478047 9 1 0 0.041118 -1.642026 -1.478047 10 1 0 1.269318 -1.130191 1.231540 11 1 0 2.084456 -1.144749 -0.309082 12 1 0 1.269318 1.130192 1.231540 13 1 0 -2.039192 1.970600 -0.302765 14 1 0 -1.292833 1.336346 1.234463 15 1 0 -1.292833 -1.336346 1.234463 16 1 0 -2.039192 -1.970600 -0.302765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510373 0.000000 3 C 2.496265 1.314499 0.000000 4 C 3.356303 3.258897 3.166511 0.000000 5 C 2.597160 2.808296 3.258897 1.314499 0.000000 6 C 1.589581 2.597160 3.356303 2.496265 1.510373 7 H 1.083165 2.134366 3.324073 4.277755 3.314379 8 H 2.209492 1.075731 2.068128 3.830945 3.221768 9 H 3.178384 3.221768 3.830945 2.068128 1.075731 10 H 2.183402 3.298167 3.793792 2.689856 2.128400 11 H 2.193762 3.314379 4.277755 3.324073 2.134366 12 H 1.083597 2.128400 2.689856 3.793792 3.298167 13 H 3.480099 2.090942 1.073169 3.692092 3.929388 14 H 2.748512 2.091181 1.074108 3.101099 3.446556 15 H 3.435517 3.446556 3.101099 1.074108 2.091181 16 H 4.286717 3.929388 3.692092 1.073169 2.090942 6 7 8 9 10 6 C 0.000000 7 H 2.193762 0.000000 8 H 3.178384 2.406033 0.000000 9 H 2.209492 3.647990 3.284053 0.000000 10 H 1.083597 2.865889 4.066391 3.018661 0.000000 11 H 1.083165 2.289499 3.647990 2.406033 1.743037 12 H 2.183402 1.743037 3.018661 4.066391 2.260383 13 H 4.286717 4.205537 2.411834 4.331287 4.786986 14 H 3.435517 3.718241 3.038187 4.243564 3.556464 15 H 2.748512 4.465920 4.243564 3.038187 2.570433 16 H 3.480099 5.168163 4.331287 2.411834 3.742541 11 12 13 14 15 11 H 0.000000 12 H 2.865889 0.000000 13 H 5.168163 3.742541 0.000000 14 H 4.465920 2.570433 1.822745 0.000000 15 H 3.718241 3.556464 3.722366 2.672692 0.000000 16 H 4.205537 4.786986 3.941199 3.722366 1.822745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6621475 3.1194025 2.1430225 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4080698802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675099291 A.U. after 8 cycles Convg = 0.7046D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854709 0.000635096 0.000369363 2 6 0.000044696 0.000587643 -0.000484510 3 6 0.000961651 0.006044619 0.000178341 4 6 0.000961649 -0.006044619 0.000178341 5 6 0.000044697 -0.000587643 -0.000484511 6 6 -0.000854710 -0.000635090 0.000369359 7 1 -0.000129350 -0.000171335 0.000111328 8 1 -0.000043115 -0.000171764 -0.000100034 9 1 -0.000043115 0.000171764 -0.000100033 10 1 -0.000143970 0.000213192 -0.000220157 11 1 -0.000129350 0.000171335 0.000111329 12 1 -0.000143970 -0.000213199 -0.000220166 13 1 0.000054149 0.000710736 -0.000045361 14 1 0.000110650 0.000702882 0.000191036 15 1 0.000110649 -0.000702881 0.000191036 16 1 0.000054149 -0.000710736 -0.000045361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006044619 RMS 0.001300862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026943 Magnitude of corrector gradient = 0.0090148671 Magnitude of analytic gradient = 0.0090126336 Magnitude of difference = 0.0013176519 Angle between gradients (degrees)= 8.3831 Pt 22 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28760 NET REACTION COORDINATE UP TO THIS POINT = 6.38825 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192824 0.796497 0.204496 2 6 0 -0.030837 1.407460 -0.433476 3 6 0 -1.167553 1.609445 0.197073 4 6 0 -1.167553 -1.609445 0.197073 5 6 0 -0.030837 -1.407460 -0.433476 6 6 0 1.192824 -0.796497 0.204496 7 1 0 2.082515 1.142003 -0.305818 8 1 0 0.040020 1.634023 -1.482828 9 1 0 0.040020 -1.634023 -1.482828 10 1 0 1.262831 -1.127792 1.232097 11 1 0 2.082515 -1.142003 -0.305818 12 1 0 1.262831 1.127792 1.232097 13 1 0 -2.031441 2.006199 -0.302105 14 1 0 -1.287651 1.374275 1.238953 15 1 0 -1.287651 -1.374275 1.238953 16 1 0 -2.031441 -2.006199 -0.302105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509182 0.000000 3 C 2.496462 1.315489 0.000000 4 C 3.370459 3.285031 3.218890 0.000000 5 C 2.600342 2.814919 3.285031 1.315489 0.000000 6 C 1.592994 2.600342 3.370459 2.496462 1.509182 7 H 1.082287 2.133781 3.321798 4.287926 3.313958 8 H 2.208499 1.075868 2.069034 3.847126 3.218195 9 H 3.175444 3.218195 3.847126 2.069034 1.075868 10 H 2.182603 3.297759 3.804013 2.685151 2.127422 11 H 2.193115 3.313958 4.287926 3.321798 2.133781 12 H 1.081953 2.127422 2.685151 3.804013 3.297759 13 H 3.480792 2.092406 1.073729 3.750781 3.958881 14 H 2.748943 2.092295 1.074822 3.162676 3.480610 15 H 3.454723 3.480610 3.162676 1.074822 2.092295 16 H 4.302050 3.958881 3.750781 1.073729 2.092406 6 7 8 9 10 6 C 0.000000 7 H 2.193115 0.000000 8 H 3.175444 2.408157 0.000000 9 H 2.208499 3.641903 3.268046 0.000000 10 H 1.081953 2.861649 4.061245 3.020324 0.000000 11 H 1.082287 2.284007 3.641904 2.408157 1.742775 12 H 2.182603 1.742775 3.020324 4.061245 2.255585 13 H 4.302050 4.203746 2.413208 4.351583 4.798740 14 H 3.454723 3.714604 3.039452 4.268566 3.572863 15 H 2.748943 4.480624 4.268566 3.039452 2.562374 16 H 3.480792 5.180331 4.351583 2.413208 3.738664 11 12 13 14 15 11 H 0.000000 12 H 2.861649 0.000000 13 H 5.180331 3.738664 0.000000 14 H 4.480624 2.562374 1.824119 0.000000 15 H 3.714604 3.572863 3.788890 2.748550 0.000000 16 H 4.203746 4.798740 4.012398 3.788890 1.824119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6833289 3.0660399 2.1239903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9800942308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.675893410 A.U. after 10 cycles Convg = 0.6413D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006538 -0.002056320 -0.000213105 2 6 -0.001241468 0.000980679 -0.000110241 3 6 0.001590993 0.005305504 -0.000120171 4 6 0.001591002 -0.005305502 -0.000120177 5 6 -0.001241475 -0.000980679 -0.000110237 6 6 -0.001006537 0.002056304 -0.000213089 7 1 0.000274904 0.000404507 -0.000088311 8 1 -0.000083554 -0.000208581 -0.000015180 9 1 -0.000083555 0.000208579 -0.000015181 10 1 -0.000056979 -0.000446048 0.000693857 11 1 0.000274904 -0.000404509 -0.000088313 12 1 -0.000056978 0.000446067 0.000693882 13 1 0.000362471 0.000273287 0.000088539 14 1 0.000160169 0.000826432 -0.000235405 15 1 0.000160170 -0.000826433 -0.000235404 16 1 0.000362470 -0.000273287 0.000088538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005305504 RMS 0.001298324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192993 0.794064 0.204612 2 6 0 -0.031538 1.407354 -0.433421 3 6 0 -1.167022 1.609259 0.196961 4 6 0 -1.167022 -1.609259 0.196961 5 6 0 -0.031538 -1.407354 -0.433421 6 6 0 1.192993 -0.794064 0.204612 7 1 0 2.082399 1.144575 -0.305367 8 1 0 0.039512 1.632735 -1.482871 9 1 0 0.039512 -1.632735 -1.482871 10 1 0 1.262525 -1.129771 1.232790 11 1 0 2.082399 -1.144575 -0.305367 12 1 0 1.262525 1.129771 1.232790 13 1 0 -2.030974 2.003327 -0.302667 14 1 0 -1.287321 1.376206 1.238304 15 1 0 -1.287321 -1.376206 1.238304 16 1 0 -2.030974 -2.003327 -0.302667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510857 0.000000 3 C 2.496853 1.314333 0.000000 4 C 3.368336 3.284305 3.218518 0.000000 5 C 2.598615 2.814708 3.284305 1.314333 0.000000 6 C 1.588127 2.598615 3.368336 2.496853 1.510857 7 H 1.083504 2.134053 3.320693 4.288901 3.316243 8 H 2.209409 1.075728 2.068359 3.845528 3.216914 9 H 3.172928 3.216914 3.845528 2.068359 1.075728 10 H 2.182458 3.299676 3.804987 2.684315 2.127888 11 H 2.193044 3.316243 4.288901 3.320693 2.134053 12 H 1.083828 2.127888 2.684315 3.804987 3.299676 13 H 3.480462 2.090460 1.073001 3.747909 3.955703 14 H 2.749430 2.091082 1.073863 3.164153 3.481359 15 H 3.454062 3.481359 3.164153 1.073863 2.091082 16 H 4.298452 3.955703 3.747909 1.073001 2.090460 6 7 8 9 10 6 C 0.000000 7 H 2.193044 0.000000 8 H 3.172928 2.407946 0.000000 9 H 2.209409 3.643261 3.265470 0.000000 10 H 1.083828 2.865444 4.062267 3.020521 0.000000 11 H 1.083504 2.289150 3.643262 2.407946 1.743083 12 H 2.182458 1.743083 3.020521 4.062267 2.259542 13 H 4.298452 4.202059 2.411873 4.347498 4.798027 14 H 3.454062 3.713703 3.038270 4.268372 3.575145 15 H 2.749430 4.482440 4.268372 3.038270 2.561733 16 H 3.480462 5.179684 4.347498 2.411873 3.737360 11 12 13 14 15 11 H 0.000000 12 H 2.865444 0.000000 13 H 5.179684 3.737360 0.000000 14 H 4.482440 2.561733 1.822332 0.000000 15 H 3.713703 3.575145 3.787988 2.752411 0.000000 16 H 4.202059 4.798027 4.006654 3.787988 1.822332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6845297 3.0681858 2.1252535 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0330410537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.675900201 A.U. after 9 cycles Convg = 0.6926D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732221 0.001068935 0.000437034 2 6 0.000434782 0.000062314 -0.000520927 3 6 0.000723347 0.005544265 0.000059069 4 6 0.000723341 -0.005544266 0.000059072 5 6 0.000434786 -0.000062315 -0.000520930 6 6 -0.000732221 -0.001068922 0.000437021 7 1 -0.000247388 -0.000262870 0.000183409 8 1 -0.000115407 -0.000190146 -0.000121033 9 1 -0.000115406 0.000190147 -0.000121033 10 1 -0.000128310 0.000283559 -0.000350007 11 1 -0.000247389 0.000262871 0.000183410 12 1 -0.000128310 -0.000283573 -0.000350026 13 1 -0.000082249 0.000652807 -0.000132317 14 1 0.000147445 0.000557116 0.000444787 15 1 0.000147445 -0.000557115 0.000444787 16 1 -0.000082249 -0.000652807 -0.000132317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005544266 RMS 0.001208088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000153290 Magnitude of corrector gradient = 0.0083169300 Magnitude of analytic gradient = 0.0083698823 Magnitude of difference = 0.0034153571 Angle between gradients (degrees)= 23.6181 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192871 0.795864 0.204613 2 6 0 -0.031104 1.406844 -0.433527 3 6 0 -1.167299 1.609300 0.196984 4 6 0 -1.167299 -1.609300 0.196984 5 6 0 -0.031104 -1.406844 -0.433527 6 6 0 1.192871 -0.795864 0.204613 7 1 0 2.082490 1.142893 -0.305545 8 1 0 0.039165 1.632099 -1.483064 9 1 0 0.039165 -1.632099 -1.483064 10 1 0 1.262641 -1.128542 1.232503 11 1 0 2.082490 -1.142893 -0.305545 12 1 0 1.262641 1.128542 1.232502 13 1 0 -2.031373 2.004507 -0.302533 14 1 0 -1.286792 1.375479 1.238977 15 1 0 -1.286792 -1.375479 1.238977 16 1 0 -2.031373 -2.004507 -0.302533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509515 0.000000 3 C 2.496425 1.315094 0.000000 4 C 3.369759 3.284145 3.218599 0.000000 5 C 2.599473 2.813689 3.284145 1.315094 0.000000 6 C 1.591727 2.599473 3.369759 2.496425 1.509515 7 H 1.082642 2.133853 3.321325 4.288150 3.314335 8 H 2.208751 1.075734 2.068486 3.845099 3.215843 9 H 3.174003 3.215843 3.845099 2.068486 1.075734 10 H 2.182834 3.298123 3.804299 2.684779 2.127647 11 H 2.193276 3.314335 4.288150 3.321325 2.133853 12 H 1.082635 2.127647 2.684779 3.804299 3.298123 13 H 3.480483 2.091755 1.073466 3.749098 3.956710 14 H 2.748561 2.091651 1.074570 3.163690 3.480710 15 H 3.454470 3.480710 3.163690 1.074570 2.091651 16 H 4.300584 3.956710 3.749098 1.073466 2.091755 6 7 8 9 10 6 C 0.000000 7 H 2.193276 0.000000 8 H 3.174003 2.408537 0.000000 9 H 2.208751 3.641745 3.264199 0.000000 10 H 1.082635 2.863069 4.061076 3.020722 0.000000 11 H 1.082642 2.285786 3.641745 2.408537 1.742972 12 H 2.182834 1.742972 3.020722 4.061076 2.257085 13 H 4.300584 4.203125 2.412358 4.348067 4.798214 14 H 3.454470 3.713719 3.038671 4.267692 3.573482 15 H 2.748561 4.481050 4.267692 3.038671 2.561372 16 H 3.480483 5.179769 4.348067 2.412358 3.738205 11 12 13 14 15 11 H 0.000000 12 H 2.863069 0.000000 13 H 5.179769 3.738205 0.000000 14 H 4.481050 2.561372 1.823823 0.000000 15 H 3.713719 3.573482 3.788793 2.750958 0.000000 16 H 4.203125 4.798214 4.009013 3.788793 1.823823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6838660 3.0676075 2.1249407 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0117916824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675900941 A.U. after 9 cycles Convg = 0.4102D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000865623 -0.001207246 0.000075896 2 6 -0.000783164 0.000788942 -0.000257303 3 6 0.001357713 0.005326838 0.000036699 4 6 0.001357719 -0.005326836 0.000036696 5 6 -0.000783169 -0.000788942 -0.000257300 6 6 -0.000865624 0.001207234 0.000075907 7 1 0.000119244 0.000205753 -0.000013862 8 1 -0.000034323 -0.000201170 -0.000119686 9 1 -0.000034324 0.000201169 -0.000119687 10 1 -0.000094216 -0.000202148 0.000295477 11 1 0.000119245 -0.000205755 -0.000013863 12 1 -0.000094216 0.000202162 0.000295494 13 1 0.000200448 0.000401836 0.000034890 14 1 0.000099922 0.000777112 -0.000052124 15 1 0.000099922 -0.000777113 -0.000052124 16 1 0.000200447 -0.000401836 0.000034889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005326838 RMS 0.001204223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082163 Magnitude of corrector gradient = 0.0081264209 Magnitude of analytic gradient = 0.0083430998 Magnitude of difference = 0.0025775501 Angle between gradients (degrees)= 17.9454 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192981 0.794655 0.204632 2 6 0 -0.031466 1.407070 -0.433457 3 6 0 -1.167047 1.609224 0.196926 4 6 0 -1.167047 -1.609224 0.196926 5 6 0 -0.031466 -1.407070 -0.433457 6 6 0 1.192981 -0.794655 0.204632 7 1 0 2.082417 1.144193 -0.305441 8 1 0 0.039107 1.632044 -1.483071 9 1 0 0.039107 -1.632044 -1.483071 10 1 0 1.262622 -1.129390 1.232719 11 1 0 2.082417 -1.144193 -0.305441 12 1 0 1.262623 1.129390 1.232719 13 1 0 -2.031291 2.003015 -0.302738 14 1 0 -1.286901 1.376145 1.238653 15 1 0 -1.286901 -1.376145 1.238653 16 1 0 -2.031291 -2.003015 -0.302738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510457 0.000000 3 C 2.496661 1.314455 0.000000 4 C 3.368743 3.284046 3.218449 0.000000 5 C 2.598850 2.814141 3.284046 1.314455 0.000000 6 C 1.589310 2.598850 3.368743 2.496661 1.510457 7 H 1.083258 2.134009 3.320790 4.288671 3.315695 8 H 2.209295 1.075770 2.068264 3.844869 3.216036 9 H 3.173111 3.216036 3.844869 2.068264 1.075770 10 H 2.182605 3.299158 3.804756 2.684474 2.127890 11 H 2.193263 3.315695 4.288671 3.320790 2.134009 12 H 1.083448 2.127890 2.684474 3.804757 3.299158 13 H 3.480443 2.090822 1.073151 3.747647 3.955385 14 H 2.749026 2.091178 1.074192 3.164173 3.481143 15 H 3.454184 3.481143 3.164173 1.074192 2.091178 16 H 4.298873 3.955385 3.747647 1.073151 2.090822 6 7 8 9 10 6 C 0.000000 7 H 2.193263 0.000000 8 H 3.173111 2.408303 0.000000 9 H 2.209295 3.642721 3.264088 0.000000 10 H 1.083448 2.864818 4.061776 3.020788 0.000000 11 H 1.083258 2.288385 3.642721 2.408303 1.743049 12 H 2.182605 1.743049 3.020788 4.061776 2.258781 13 H 4.298873 4.202401 2.411919 4.346653 4.797860 14 H 3.454184 3.713534 3.038349 4.267936 3.574607 15 H 2.749026 4.482035 4.267936 3.038349 2.561444 16 H 3.480443 5.179529 4.346653 2.411919 3.737742 11 12 13 14 15 11 H 0.000000 12 H 2.864818 0.000000 13 H 5.179529 3.737742 0.000000 14 H 4.482035 2.561444 1.822901 0.000000 15 H 3.713534 3.574607 3.787971 2.752290 0.000000 16 H 4.202401 4.797860 4.006031 3.787971 1.822901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6843138 3.0683127 2.1253299 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0307641308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675902150 A.U. after 9 cycles Convg = 0.3516D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763321 0.000353521 0.000297880 2 6 0.000174529 0.000275334 -0.000543127 3 6 0.000782402 0.005442603 0.000212724 4 6 0.000782398 -0.005442604 0.000212726 5 6 0.000174533 -0.000275334 -0.000543128 6 6 -0.000763321 -0.000353511 0.000297869 7 1 -0.000142234 -0.000134566 0.000128260 8 1 -0.000072118 -0.000205156 -0.000094880 9 1 -0.000072118 0.000205157 -0.000094880 10 1 -0.000126500 0.000126509 -0.000145780 11 1 -0.000142234 0.000134568 0.000128261 12 1 -0.000126501 -0.000126520 -0.000145795 13 1 0.000018398 0.000595557 -0.000072284 14 1 0.000128844 0.000652513 0.000217219 15 1 0.000128844 -0.000652512 0.000217219 16 1 0.000018398 -0.000595557 -0.000072284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442604 RMS 0.001163527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038930 Magnitude of corrector gradient = 0.0081021596 Magnitude of analytic gradient = 0.0080611549 Magnitude of difference = 0.0017409999 Angle between gradients (degrees)= 12.3636 Pt 23 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28908 NET REACTION COORDINATE UP TO THIS POINT = 6.67733 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189041 0.796466 0.205639 2 6 0 -0.031981 1.409160 -0.435852 3 6 0 -1.162829 1.635405 0.197872 4 6 0 -1.162829 -1.635405 0.197872 5 6 0 -0.031981 -1.409160 -0.435852 6 6 0 1.189041 -0.796466 0.205639 7 1 0 2.080543 1.142735 -0.301971 8 1 0 0.036819 1.620114 -1.488639 9 1 0 0.036819 -1.620114 -1.488639 10 1 0 1.256007 -1.129238 1.233982 11 1 0 2.080543 -1.142735 -0.301971 12 1 0 1.256007 1.129238 1.233982 13 1 0 -2.023828 2.036063 -0.302476 14 1 0 -1.280325 1.416125 1.243452 15 1 0 -1.280325 -1.416125 1.243452 16 1 0 -2.023828 -2.036063 -0.302476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509237 0.000000 3 C 2.497032 1.315906 0.000000 4 C 3.383098 3.309049 3.270811 0.000000 5 C 2.601383 2.818320 3.309048 1.315906 0.000000 6 C 1.592932 2.601383 3.383098 2.497032 1.509237 7 H 1.082749 2.133463 3.318437 4.299694 3.315546 8 H 2.208300 1.075917 2.069712 3.857704 3.207740 9 H 3.168289 3.207740 3.857704 2.069712 1.075917 10 H 2.184104 3.300109 3.816745 2.679645 2.127349 11 H 2.193842 3.315546 4.299694 3.318437 2.133463 12 H 1.082918 2.127349 2.679645 3.816745 3.300109 13 H 3.480993 2.092428 1.073403 3.804123 3.981810 14 H 2.749327 2.092480 1.074768 3.227829 3.515773 15 H 3.474245 3.515773 3.227829 1.074768 2.092480 16 H 4.313228 3.981810 3.804123 1.073403 2.092428 6 7 8 9 10 6 C 0.000000 7 H 2.193842 0.000000 8 H 3.168289 2.410992 0.000000 9 H 2.208300 3.635701 3.240228 0.000000 10 H 1.082918 2.863716 4.056849 3.023251 0.000000 11 H 1.082749 2.285469 3.635701 2.410992 1.743328 12 H 2.184104 1.743328 3.023251 4.056849 2.258475 13 H 4.313228 4.200464 2.413765 4.361294 4.810110 14 H 3.474245 3.709246 3.039869 4.291612 3.593319 15 H 2.749327 4.497947 4.291612 3.039869 2.552523 16 H 3.480993 5.191399 4.361294 2.413766 3.733679 11 12 13 14 15 11 H 0.000000 12 H 2.863716 0.000000 13 H 5.191399 3.733679 0.000000 14 H 4.497947 2.552523 1.824011 0.000000 15 H 3.709246 3.593318 3.854905 2.832250 0.000000 16 H 4.200464 4.810110 4.072126 3.854905 1.824011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7051208 3.0172898 2.1071390 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6032111060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676617854 A.U. after 10 cycles Convg = 0.6908D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650942 -0.001983730 0.000325472 2 6 -0.001641485 0.000874546 0.000156487 3 6 0.002106043 0.004497435 -0.000431995 4 6 0.002106061 -0.004497430 -0.000432008 5 6 -0.001641501 -0.000874549 0.000156495 6 6 -0.000650943 0.001983711 0.000325485 7 1 0.000088363 0.000220407 0.000000332 8 1 -0.000141289 -0.000233277 0.000006772 9 1 -0.000141292 0.000233274 0.000006771 10 1 -0.000104948 -0.000086686 0.000099004 11 1 0.000088365 -0.000220413 0.000000329 12 1 -0.000104948 0.000086714 0.000099034 13 1 0.000161587 0.000303523 -0.000028657 14 1 0.000182671 0.000801146 -0.000127433 15 1 0.000182672 -0.000801148 -0.000127431 16 1 0.000161585 -0.000303522 -0.000028658 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497435 RMS 0.001186157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189061 0.793529 0.205713 2 6 0 -0.032780 1.409338 -0.435491 3 6 0 -1.162028 1.634913 0.197557 4 6 0 -1.162028 -1.634913 0.197557 5 6 0 -0.032780 -1.409338 -0.435491 6 6 0 1.189061 -0.793529 0.205713 7 1 0 2.080235 1.143784 -0.301415 8 1 0 0.036080 1.619429 -1.488319 9 1 0 0.036080 -1.619429 -1.488319 10 1 0 1.255469 -1.128198 1.234015 11 1 0 2.080235 -1.143784 -0.301415 12 1 0 1.255469 1.128198 1.234015 13 1 0 -2.023209 2.034196 -0.303155 14 1 0 -1.279909 1.418244 1.242840 15 1 0 -1.279909 -1.418244 1.242840 16 1 0 -2.023209 -2.034196 -0.303155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511045 0.000000 3 C 2.497121 1.314091 0.000000 4 C 3.380091 3.308084 3.269826 0.000000 5 C 2.599358 2.818677 3.308084 1.314091 0.000000 6 C 1.587058 2.599358 3.380091 2.497121 1.511045 7 H 1.083535 2.133853 3.316994 4.299116 3.316812 8 H 2.209348 1.075791 2.068304 3.855954 3.207276 9 H 3.165671 3.207276 3.855954 2.068304 1.075791 10 H 2.180562 3.299383 3.814881 2.678674 2.127410 11 H 2.191929 3.316812 4.299116 3.316994 2.133853 12 H 1.083429 2.127410 2.678674 3.814882 3.299383 13 H 3.480930 2.090399 1.073206 3.801934 3.979604 14 H 2.749857 2.090982 1.073991 3.229285 3.516724 15 H 3.473239 3.516724 3.229285 1.073991 2.090982 16 H 4.309716 3.979604 3.801934 1.073206 2.090399 6 7 8 9 10 6 C 0.000000 7 H 2.191929 0.000000 8 H 3.165671 2.411130 0.000000 9 H 2.209348 3.636297 3.238858 0.000000 10 H 1.083429 2.863510 4.055548 3.023130 0.000000 11 H 1.083535 2.287569 3.636297 2.411130 1.742994 12 H 2.180562 1.742994 3.023130 4.055548 2.256397 13 H 4.309716 4.198939 2.411911 4.358240 4.807635 14 H 3.473239 3.708183 3.038343 4.291679 3.593409 15 H 2.749857 4.498809 4.291679 3.038343 2.551930 16 H 3.480930 5.190165 4.358240 2.411911 3.732754 11 12 13 14 15 11 H 0.000000 12 H 2.863510 0.000000 13 H 5.190165 3.732754 0.000000 14 H 4.498809 2.551930 1.822633 0.000000 15 H 3.708183 3.593409 3.855118 2.836488 0.000000 16 H 4.198939 4.807635 4.068392 3.855118 1.822633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7081626 3.0201949 2.1089041 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7024079140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676623015 A.U. after 9 cycles Convg = 0.4297D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743776 0.001047473 0.000208081 2 6 0.000796290 -0.000323793 -0.000708380 3 6 0.000221113 0.005201711 0.000215247 4 6 0.000221096 -0.005201715 0.000215258 5 6 0.000796304 0.000323794 -0.000708388 6 6 -0.000743775 -0.001047453 0.000208057 7 1 -0.000230678 -0.000177457 0.000180115 8 1 -0.000118861 -0.000210493 -0.000096353 9 1 -0.000118859 0.000210495 -0.000096352 10 1 -0.000099742 0.000063607 -0.000131411 11 1 -0.000230681 0.000177462 0.000180119 12 1 -0.000099743 -0.000063632 -0.000131445 13 1 0.000013596 0.000479716 -0.000085820 14 1 0.000162060 0.000506835 0.000418545 15 1 0.000162059 -0.000506834 0.000418545 16 1 0.000013596 -0.000479716 -0.000085819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201715 RMS 0.001136508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000169389 Magnitude of corrector gradient = 0.0074536692 Magnitude of analytic gradient = 0.0078739562 Magnitude of difference = 0.0038898972 Angle between gradients (degrees)= 29.2383 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189097 0.795733 0.205753 2 6 0 -0.032218 1.408497 -0.435847 3 6 0 -1.162592 1.635215 0.197770 4 6 0 -1.162592 -1.635215 0.197770 5 6 0 -0.032218 -1.408497 -0.435847 6 6 0 1.189097 -0.795733 0.205753 7 1 0 2.080348 1.143098 -0.301626 8 1 0 0.035817 1.618408 -1.488722 9 1 0 0.035817 -1.618408 -1.488722 10 1 0 1.255736 -1.129147 1.233948 11 1 0 2.080348 -1.143098 -0.301626 12 1 0 1.255736 1.129147 1.233948 13 1 0 -2.023851 2.034338 -0.303019 14 1 0 -1.279426 1.417227 1.243579 15 1 0 -1.279426 -1.417227 1.243579 16 1 0 -2.023851 -2.034338 -0.303019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509550 0.000000 3 C 2.497046 1.315530 0.000000 4 C 3.382309 3.308081 3.270430 0.000000 5 C 2.600363 2.816993 3.308080 1.315530 0.000000 6 C 1.591466 2.600363 3.382309 2.497046 1.509550 7 H 1.082785 2.133397 3.317866 4.299427 3.315355 8 H 2.208641 1.075750 2.068990 3.855710 3.205515 9 H 3.166920 3.205515 3.855710 2.068990 1.075750 10 H 2.183298 3.299496 3.816238 2.679194 2.127222 11 H 2.193359 3.315355 4.299427 3.317866 2.133397 12 H 1.082955 2.127222 2.679194 3.816238 3.299496 13 H 3.480809 2.091871 1.073245 3.802391 3.979618 14 H 2.748989 2.091907 1.074656 3.228741 3.515781 15 H 3.473886 3.515781 3.228741 1.074656 2.091907 16 H 4.311750 3.979618 3.802391 1.073245 2.091871 6 7 8 9 10 6 C 0.000000 7 H 2.193359 0.000000 8 H 3.166920 2.411478 0.000000 9 H 2.208641 3.635274 3.236817 0.000000 10 H 1.082955 2.863751 4.055884 3.023328 0.000000 11 H 1.082785 2.286195 3.635274 2.411478 1.743034 12 H 2.183298 1.743034 3.023328 4.055884 2.258294 13 H 4.311750 4.199852 2.412699 4.357829 4.808908 14 H 3.473886 3.708218 3.039046 4.290736 3.593210 15 H 2.748989 4.497888 4.290736 3.039046 2.551495 16 H 3.480809 5.190428 4.357829 2.412699 3.733273 11 12 13 14 15 11 H 0.000000 12 H 2.863751 0.000000 13 H 5.190428 3.733273 0.000000 14 H 4.497888 2.551495 1.823996 0.000000 15 H 3.708218 3.593210 3.854794 2.834454 0.000000 16 H 4.199852 4.808908 4.068676 3.854794 1.823996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7058203 3.0191739 2.1082163 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6469767066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676623983 A.U. after 8 cycles Convg = 0.7908D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727181 -0.001296698 0.000289831 2 6 -0.001229963 0.000720838 0.000024481 3 6 0.001845530 0.004511176 -0.000198745 4 6 0.001845548 -0.004511172 -0.000198756 5 6 -0.001229978 -0.000720840 0.000024488 6 6 -0.000727182 0.001296677 0.000289851 7 1 0.000104705 0.000145580 -0.000016228 8 1 -0.000061877 -0.000243345 -0.000127858 9 1 -0.000061879 0.000243342 -0.000127858 10 1 -0.000107065 -0.000054288 0.000108281 11 1 0.000104709 -0.000145587 -0.000016232 12 1 -0.000107065 0.000054317 0.000108316 13 1 0.000063791 0.000406930 -0.000034009 14 1 0.000112058 0.000778320 -0.000045777 15 1 0.000112059 -0.000778322 -0.000045777 16 1 0.000063790 -0.000406930 -0.000034010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511176 RMS 0.001100240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000107833 Magnitude of corrector gradient = 0.0073879505 Magnitude of analytic gradient = 0.0076226833 Magnitude of difference = 0.0033322369 Angle between gradients (degrees)= 25.5905 Pt 24 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189088 0.794239 0.205752 2 6 0 -0.032725 1.408984 -0.435556 3 6 0 -1.162076 1.634859 0.197531 4 6 0 -1.162076 -1.634859 0.197531 5 6 0 -0.032725 -1.408984 -0.435556 6 6 0 1.189088 -0.794239 0.205752 7 1 0 2.080208 1.143746 -0.301550 8 1 0 0.035646 1.618477 -1.488575 9 1 0 0.035646 -1.618477 -1.488575 10 1 0 1.255636 -1.128700 1.233982 11 1 0 2.080208 -1.143746 -0.301550 12 1 0 1.255636 1.128700 1.233983 13 1 0 -2.023564 2.033801 -0.303246 14 1 0 -1.279424 1.418435 1.243185 15 1 0 -1.279424 -1.418435 1.243185 16 1 0 -2.023564 -2.033801 -0.303246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510634 0.000000 3 C 2.496934 1.314249 0.000000 4 C 3.380614 3.307750 3.269718 0.000000 5 C 2.599672 2.817968 3.307750 1.314249 0.000000 6 C 1.588478 2.599672 3.380614 2.496934 1.510634 7 H 1.083331 2.133728 3.317028 4.299085 3.316455 8 H 2.209195 1.075830 2.068275 3.855086 3.206095 9 H 3.165813 3.206095 3.855086 2.068275 1.075830 10 H 2.181600 3.299557 3.815340 2.678761 2.127392 11 H 2.192541 3.316455 4.299085 3.317028 2.133728 12 H 1.083305 2.127392 2.678761 3.815340 3.299557 13 H 3.480908 2.090775 1.073357 3.801579 3.979160 14 H 2.749443 2.091057 1.074245 3.229514 3.516636 15 H 3.473578 3.516636 3.229514 1.074245 2.091057 16 H 4.310223 3.979160 3.801579 1.073357 2.090775 6 7 8 9 10 6 C 0.000000 7 H 2.192541 0.000000 8 H 3.165813 2.411355 0.000000 9 H 2.209195 3.635813 3.236954 0.000000 10 H 1.083305 2.863876 4.055573 3.023339 0.000000 11 H 1.083331 2.287492 3.635813 2.411355 1.742987 12 H 2.181600 1.742987 3.023339 4.055574 2.257399 13 H 4.310223 4.199183 2.412021 4.357119 4.808080 14 H 3.473578 3.707935 3.038410 4.291241 3.593676 15 H 2.749443 4.498678 4.291241 3.038410 2.551580 16 H 3.480908 5.190159 4.357119 2.412021 3.733019 11 12 13 14 15 11 H 0.000000 12 H 2.863877 0.000000 13 H 5.190159 3.733019 0.000000 14 H 4.498678 2.551580 1.823148 0.000000 15 H 3.707935 3.593676 3.855272 2.836869 0.000000 16 H 4.199183 4.808080 4.067602 3.855272 1.823148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7077261 3.0202413 2.1089245 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6935562918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676625502 A.U. after 8 cycles Convg = 0.8263D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733667 0.000342997 0.000224555 2 6 0.000483391 -0.000109446 -0.000713990 3 6 0.000329745 0.005122365 0.000285919 4 6 0.000329730 -0.005122369 0.000285928 5 6 0.000483404 0.000109446 -0.000713996 6 6 -0.000733666 -0.000342975 0.000224529 7 1 -0.000136028 -0.000103273 0.000124213 8 1 -0.000086096 -0.000223837 -0.000072223 9 1 -0.000086094 0.000223838 -0.000072222 10 1 -0.000107538 0.000052364 -0.000063676 11 1 -0.000136031 0.000103279 0.000124216 12 1 -0.000107538 -0.000052391 -0.000063714 13 1 0.000111949 0.000418906 -0.000026282 14 1 0.000138244 0.000580171 0.000241513 15 1 0.000138243 -0.000580169 0.000241513 16 1 0.000111950 -0.000418906 -0.000026281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122369 RMS 0.001092004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061246 Magnitude of corrector gradient = 0.0072815568 Magnitude of analytic gradient = 0.0075656223 Magnitude of difference = 0.0024863129 Angle between gradients (degrees)= 19.1565 Pt 24 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189141 0.795212 0.205762 2 6 0 -0.032347 1.408486 -0.435808 3 6 0 -1.162492 1.635134 0.197740 4 6 0 -1.162492 -1.635134 0.197740 5 6 0 -0.032347 -1.408486 -0.435808 6 6 0 1.189141 -0.795212 0.205762 7 1 0 2.080323 1.143211 -0.301631 8 1 0 0.035629 1.618115 -1.488760 9 1 0 0.035629 -1.618115 -1.488760 10 1 0 1.255755 -1.128981 1.233912 11 1 0 2.080323 -1.143211 -0.301631 12 1 0 1.255755 1.128981 1.233912 13 1 0 -2.024012 2.033342 -0.303173 14 1 0 -1.279360 1.417561 1.243584 15 1 0 -1.279360 -1.417561 1.243584 16 1 0 -2.024012 -2.033342 -0.303173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509884 0.000000 3 C 2.497140 1.315287 0.000000 4 C 3.381837 3.307904 3.270268 0.000000 5 C 2.599986 2.816971 3.307904 1.315287 0.000000 6 C 1.590424 2.599986 3.381837 2.497140 1.509884 7 H 1.082939 2.133483 3.317711 4.299351 3.315499 8 H 2.208883 1.075766 2.068831 3.855308 3.205252 9 H 3.166408 3.205252 3.855308 2.068831 1.075766 10 H 2.182671 3.299381 3.816006 2.679134 2.127275 11 H 2.192974 3.315499 4.299351 3.317711 2.133483 12 H 1.083020 2.127275 2.679134 3.816006 3.299381 13 H 3.480851 2.091594 1.073172 3.801426 3.978755 14 H 2.749162 2.091766 1.074610 3.228993 3.515956 15 H 3.473750 3.515956 3.228993 1.074610 2.091766 16 H 4.310925 3.978755 3.801426 1.073172 2.091594 6 7 8 9 10 6 C 0.000000 7 H 2.192975 0.000000 8 H 3.166408 2.411552 0.000000 9 H 2.208883 3.635240 3.236230 0.000000 10 H 1.083021 2.863680 4.055637 3.023393 0.000000 11 H 1.082939 2.286422 3.635240 2.411552 1.742989 12 H 2.182670 1.742989 3.023393 4.055637 2.257962 13 H 4.310925 4.199750 2.412498 4.356704 4.808303 14 H 3.473750 3.708158 3.038935 4.290714 3.593296 15 H 2.749162 4.498080 4.290715 3.038935 2.551505 16 H 3.480851 5.189995 4.356704 2.412499 3.733278 11 12 13 14 15 11 H 0.000000 12 H 2.863680 0.000000 13 H 5.189995 3.733278 0.000000 14 H 4.498079 2.551505 1.823773 0.000000 15 H 3.708158 3.593296 3.854309 2.835123 0.000000 16 H 4.199750 4.808303 4.066683 3.854308 1.823773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7059443 3.0198269 2.1085457 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6616694512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.676625303 A.U. after 8 cycles Convg = 0.8401D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739200 -0.000750226 0.000236403 2 6 -0.000883758 0.000541533 -0.000094583 3 6 0.001597049 0.004531576 -0.000062298 4 6 0.001597065 -0.004531572 -0.000062308 5 6 -0.000883772 -0.000541534 -0.000094577 6 6 -0.000739200 0.000750201 0.000236428 7 1 0.000039919 0.000077826 0.000025322 8 1 -0.000060987 -0.000250732 -0.000118804 9 1 -0.000060989 0.000250729 -0.000118805 10 1 -0.000108476 -0.000034301 0.000081884 11 1 0.000039922 -0.000077833 0.000025318 12 1 -0.000108476 0.000034334 0.000081925 13 1 0.000032475 0.000482092 -0.000056515 14 1 0.000122975 0.000751153 -0.000011437 15 1 0.000122976 -0.000751155 -0.000011437 16 1 0.000032475 -0.000482092 -0.000056516 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531576 RMS 0.001046080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033966 Magnitude of corrector gradient = 0.0072624647 Magnitude of analytic gradient = 0.0072474549 Magnitude of difference = 0.0019921450 Angle between gradients (degrees)= 15.7823 Pt 24 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28881 NET REACTION COORDINATE UP TO THIS POINT = 6.96614 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184926 0.791926 0.206886 2 6 0 -0.034132 1.410963 -0.437516 3 6 0 -1.156697 1.660217 0.198054 4 6 0 -1.156697 -1.660217 0.198054 5 6 0 -0.034132 -1.410963 -0.437516 6 6 0 1.184926 -0.791926 0.206886 7 1 0 2.077756 1.142892 -0.297254 8 1 0 0.031989 1.604636 -1.494028 9 1 0 0.031989 -1.604636 -1.494028 10 1 0 1.248207 -1.127497 1.235335 11 1 0 2.077756 -1.142892 -0.297254 12 1 0 1.248207 1.127497 1.235335 13 1 0 -2.015479 2.064599 -0.303924 14 1 0 -1.271620 1.461989 1.247684 15 1 0 -1.271620 -1.461989 1.247684 16 1 0 -2.015479 -2.064599 -0.303924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511477 0.000000 3 C 2.497440 1.313860 0.000000 4 C 3.390617 3.331103 3.320434 0.000000 5 C 2.598861 2.821927 3.331103 1.313860 0.000000 6 C 1.583852 2.598861 3.390617 2.497440 1.511477 7 H 1.083734 2.133450 3.312800 4.308647 3.316915 8 H 2.209722 1.076150 2.068624 3.864632 3.196002 9 H 3.156879 3.196002 3.864632 2.068624 1.076150 10 H 2.178508 3.299486 3.825031 2.672696 2.126777 11 H 2.189709 3.316915 4.308647 3.312800 2.133450 12 H 1.083661 2.126777 2.672696 3.825032 3.299486 13 H 3.481841 2.090651 1.073785 3.855353 4.002889 14 H 2.750794 2.091383 1.074349 3.295922 3.553186 15 H 3.492566 3.553186 3.295922 1.074349 2.091383 16 H 4.320099 4.002889 3.855353 1.073785 2.090651 6 7 8 9 10 6 C 0.000000 7 H 2.189709 0.000000 8 H 3.156878 2.414672 0.000000 9 H 2.209722 3.628546 3.209272 0.000000 10 H 1.083661 2.862106 4.048847 3.025933 0.000000 11 H 1.083734 2.285785 3.628546 2.414672 1.742762 12 H 2.178509 1.742762 3.025933 4.048847 2.254994 13 H 4.320099 4.195731 2.412476 4.367123 4.817722 14 H 3.492566 3.702294 3.039199 4.315156 3.613187 15 H 2.750794 4.515591 4.315156 3.039199 2.541961 16 H 3.481841 5.200252 4.367122 2.412476 3.728153 11 12 13 14 15 11 H 0.000000 12 H 2.862106 0.000000 13 H 5.200252 3.728153 0.000000 14 H 4.515591 2.541961 1.823171 0.000000 15 H 3.702294 3.613187 3.923982 2.923977 0.000000 16 H 4.195731 4.817722 4.129199 3.923982 1.823171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7334619 2.9744973 2.0935360 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4001535308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.677270565 A.U. after 10 cycles Convg = 0.7913D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659587 0.002210473 0.000325956 2 6 0.001100250 -0.000897758 -0.001061280 3 6 -0.000479970 0.005214871 0.000391174 4 6 -0.000480056 -0.005214894 0.000391239 5 6 0.001100327 0.000897773 -0.001061321 6 6 -0.000659585 -0.002210398 0.000325883 7 1 -0.000268244 -0.000188902 0.000183082 8 1 -0.000154173 -0.000247043 0.000149971 9 1 -0.000154160 0.000247058 0.000149973 10 1 -0.000093031 0.000115450 -0.000245637 11 1 -0.000268255 0.000188932 0.000183096 12 1 -0.000093031 -0.000115568 -0.000245775 13 1 0.000325163 0.000197927 0.000069765 14 1 0.000229596 0.000403016 0.000187057 15 1 0.000229589 -0.000403009 0.000187047 16 1 0.000325168 -0.000197928 0.000069770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005214894 RMS 0.001239615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185200 0.795277 0.207058 2 6 0 -0.033549 1.409506 -0.438069 3 6 0 -1.157548 1.660695 0.198433 4 6 0 -1.157548 -1.660695 0.198433 5 6 0 -0.033549 -1.409506 -0.438069 6 6 0 1.185200 -0.795277 0.207058 7 1 0 2.078022 1.143059 -0.297413 8 1 0 0.031615 1.602646 -1.494344 9 1 0 0.031615 -1.602646 -1.494344 10 1 0 1.248417 -1.128557 1.235329 11 1 0 2.078022 -1.143059 -0.297413 12 1 0 1.248417 1.128557 1.235329 13 1 0 -2.016227 2.062043 -0.304038 14 1 0 -1.271032 1.460731 1.248207 15 1 0 -1.271032 -1.460731 1.248207 16 1 0 -2.016227 -2.062043 -0.304038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509575 0.000000 3 C 2.497497 1.315904 0.000000 4 C 3.394163 3.330862 3.321391 0.000000 5 C 2.600501 2.819012 3.330862 1.315904 0.000000 6 C 1.590554 2.600501 3.394163 2.497497 1.509575 7 H 1.082855 2.132959 3.314020 4.309967 3.315736 8 H 2.208477 1.075763 2.069534 3.863806 3.192651 9 H 3.158411 3.192651 3.863806 2.069534 1.075763 10 H 2.182310 3.299313 3.826716 2.673386 2.126648 11 H 2.192890 3.315736 4.309967 3.314020 2.132959 12 H 1.082780 2.126648 2.673386 3.826715 3.299312 13 H 3.480668 2.091598 1.072794 3.853387 4.000079 14 H 2.749526 2.092251 1.074659 3.295180 3.551500 15 H 3.493800 3.551500 3.295180 1.074659 2.092251 16 H 4.321416 4.000079 3.853387 1.072794 2.091598 6 7 8 9 10 6 C 0.000000 7 H 2.192890 0.000000 8 H 3.158411 2.414881 0.000000 9 H 2.208477 3.627578 3.205292 0.000000 10 H 1.082780 2.863177 4.048604 3.025968 0.000000 11 H 1.082855 2.286117 3.627578 2.414881 1.742915 12 H 2.182309 1.742915 3.025968 4.048603 2.257114 13 H 4.321416 4.196124 2.412785 4.363535 4.817415 14 H 3.493800 3.702164 3.039509 4.313091 3.612783 15 H 2.749526 4.514956 4.313091 3.039509 2.541285 16 H 3.480668 5.199577 4.363535 2.412785 3.728130 11 12 13 14 15 11 H 0.000000 12 H 2.863176 0.000000 13 H 5.199577 3.728130 0.000000 14 H 4.514956 2.541285 1.823830 0.000000 15 H 3.702164 3.612783 3.921061 2.921462 0.000000 16 H 4.196124 4.817415 4.124087 3.921061 1.823830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7294779 2.9735675 2.0926763 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3297639357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677278361 A.U. after 9 cycles Convg = 0.4673D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653643 -0.001249958 0.000207571 2 6 -0.001575694 0.000633220 0.000331261 3 6 0.002370270 0.003766512 -0.000415698 4 6 0.002370353 -0.003766490 -0.000415752 5 6 -0.001575768 -0.000633231 0.000331297 6 6 -0.000653647 0.001249872 0.000207673 7 1 0.000136285 0.000134495 -0.000025324 8 1 -0.000111485 -0.000293709 -0.000135180 9 1 -0.000111495 0.000293701 -0.000135180 10 1 -0.000091257 -0.000125578 0.000215750 11 1 0.000136300 -0.000134524 -0.000025339 12 1 -0.000091257 0.000125696 0.000215904 13 1 -0.000215584 0.000524072 -0.000167491 14 1 0.000141102 0.000726385 -0.000011001 15 1 0.000141106 -0.000726390 -0.000010999 16 1 -0.000215586 -0.000524072 -0.000167493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766512 RMS 0.001043349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000225186 Magnitude of corrector gradient = 0.0071020497 Magnitude of analytic gradient = 0.0072285338 Magnitude of difference = 0.0049445909 Angle between gradients (degrees)= 40.3560 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184981 0.792910 0.207061 2 6 0 -0.034218 1.410168 -0.437495 3 6 0 -1.156656 1.659922 0.197924 4 6 0 -1.156656 -1.659922 0.197924 5 6 0 -0.034218 -1.410168 -0.437495 6 6 0 1.184980 -0.792910 0.207061 7 1 0 2.077735 1.143007 -0.297254 8 1 0 0.031003 1.602411 -1.494050 9 1 0 0.031003 -1.602412 -1.494050 10 1 0 1.248234 -1.128125 1.235474 11 1 0 2.077735 -1.143007 -0.297254 12 1 0 1.248234 1.128126 1.235474 13 1 0 -2.015627 2.063947 -0.304176 14 1 0 -1.270532 1.462617 1.247738 15 1 0 -1.270532 -1.462617 1.247738 16 1 0 -2.015627 -2.063947 -0.304176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510928 0.000000 3 C 2.497009 1.313774 0.000000 4 C 3.391125 3.330026 3.319845 0.000000 5 C 2.599124 2.820335 3.330026 1.313774 0.000000 6 C 1.585819 2.599124 3.391125 2.497009 1.510928 7 H 1.083472 2.133398 3.312656 4.308468 3.316431 8 H 2.209238 1.075881 2.067998 3.862140 3.193148 9 H 3.156423 3.193148 3.862141 2.067998 1.075881 10 H 2.179910 3.299460 3.825339 2.672605 2.126748 11 H 2.190689 3.316431 4.308468 3.312656 2.133398 12 H 1.083514 2.126748 2.672605 3.825339 3.299461 13 H 3.481493 2.090738 1.073858 3.854496 4.001654 14 H 2.749738 2.090749 1.074247 3.296260 3.552657 15 H 3.492843 3.552657 3.296260 1.074247 2.090749 16 H 4.320519 4.001654 3.854496 1.073859 2.090738 6 7 8 9 10 6 C 0.000000 7 H 2.190689 0.000000 8 H 3.156423 2.415053 0.000000 9 H 2.209238 3.627500 3.204823 0.000000 10 H 1.083514 2.862755 4.048182 3.026037 0.000000 11 H 1.083472 2.286014 3.627500 2.415053 1.742856 12 H 2.179911 1.742856 3.026037 4.048183 2.256251 13 H 4.320519 4.195687 2.411952 4.364250 4.817950 14 H 3.492843 3.701357 3.038246 4.313443 3.613347 15 H 2.749738 4.515215 4.313443 3.038246 2.540909 16 H 3.481492 5.200021 4.364250 2.411952 3.728147 11 12 13 14 15 11 H 0.000000 12 H 2.862756 0.000000 13 H 5.200021 3.728147 0.000000 14 H 4.515215 2.540909 1.823514 0.000000 15 H 3.701357 3.613348 3.924316 2.925234 0.000000 16 H 4.195687 4.817950 4.127895 3.924317 1.823514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7335562 2.9753988 2.0940215 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4131885947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677275942 A.U. after 8 cycles Convg = 0.9565D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666059 0.001214224 0.000373753 2 6 0.001009703 -0.000713577 -0.001094546 3 6 -0.000509412 0.005254197 0.000448907 4 6 -0.000509521 -0.005254227 0.000448980 5 6 0.001009800 0.000713595 -0.001094593 6 6 -0.000666053 -0.001214117 0.000373642 7 1 -0.000154677 -0.000092725 0.000111958 8 1 -0.000069631 -0.000211811 -0.000054249 9 1 -0.000069618 0.000211825 -0.000054248 10 1 -0.000090203 0.000094700 -0.000171303 11 1 -0.000154694 0.000092762 0.000111976 12 1 -0.000090201 -0.000094853 -0.000171491 13 1 0.000357306 0.000122171 0.000114309 14 1 0.000122977 0.000440594 0.000271298 15 1 0.000122971 -0.000440586 0.000271292 16 1 0.000357310 -0.000122172 0.000114313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005254227 RMS 0.001180306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000172993 Magnitude of corrector gradient = 0.0066378412 Magnitude of analytic gradient = 0.0081774021 Magnitude of difference = 0.0043846893 Angle between gradients (degrees)= 32.3560 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185286 0.794502 0.207112 2 6 0 -0.033693 1.409241 -0.438048 3 6 0 -1.157469 1.660572 0.198411 4 6 0 -1.157469 -1.660572 0.198411 5 6 0 -0.033693 -1.409241 -0.438048 6 6 0 1.185286 -0.794502 0.207112 7 1 0 2.078000 1.143193 -0.297351 8 1 0 0.031335 1.601974 -1.494417 9 1 0 0.031335 -1.601973 -1.494417 10 1 0 1.248399 -1.128316 1.235323 11 1 0 2.078000 -1.143193 -0.297351 12 1 0 1.248399 1.128315 1.235323 13 1 0 -2.016451 2.060751 -0.304198 14 1 0 -1.270950 1.460821 1.248265 15 1 0 -1.270950 -1.460821 1.248265 16 1 0 -2.016451 -2.060751 -0.304198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509982 0.000000 3 C 2.497730 1.315720 0.000000 4 C 3.393518 3.330421 3.321144 0.000000 5 C 2.599736 2.818482 3.330421 1.315720 0.000000 6 C 1.589005 2.599736 3.393518 2.497730 1.509982 7 H 1.083054 2.133032 3.313868 4.309889 3.315715 8 H 2.208804 1.075774 2.069385 3.863046 3.191795 9 H 3.157515 3.191795 3.863046 2.069385 1.075774 10 H 2.181383 3.298958 3.826392 2.673328 2.126699 11 H 2.192278 3.315714 4.309888 3.313868 2.133032 12 H 1.082881 2.126699 2.673328 3.826392 3.298957 13 H 3.480797 2.091342 1.072665 3.852105 3.998761 14 H 2.749741 2.092155 1.074696 3.295173 3.551297 15 H 3.493362 3.551297 3.295173 1.074696 2.092156 16 H 4.320305 3.998761 3.852105 1.072665 2.091342 6 7 8 9 10 6 C 0.000000 7 H 2.192279 0.000000 8 H 3.157515 2.415012 0.000000 9 H 2.208804 3.627360 3.203947 0.000000 10 H 1.082881 2.863055 4.048111 3.026066 0.000000 11 H 1.083054 2.286386 3.627360 2.415012 1.742857 12 H 2.181382 1.742857 3.026066 4.048110 2.256631 13 H 4.320305 4.196009 2.412577 4.361835 4.816588 14 H 3.493362 3.702065 3.039436 4.312651 3.612605 15 H 2.749741 4.515007 4.312651 3.039436 2.541229 16 H 3.480797 5.199023 4.361835 2.412577 3.728110 11 12 13 14 15 11 H 0.000000 12 H 2.863054 0.000000 13 H 5.199023 3.728110 0.000000 14 H 4.515006 2.541229 1.823685 0.000000 15 H 3.702065 3.612604 3.920125 2.921641 0.000000 16 H 4.196009 4.816587 4.121503 3.920125 1.823685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7293654 2.9748233 2.0932867 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3519985091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677278579 A.U. after 8 cycles Convg = 0.7572D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669038 -0.000482822 0.000151604 2 6 -0.001292286 0.000490749 0.000257121 3 6 0.002225606 0.003695465 -0.000239586 4 6 0.002225705 -0.003695438 -0.000239649 5 6 -0.001292373 -0.000490761 0.000257162 6 6 -0.000669042 0.000482702 0.000151738 7 1 0.000053265 0.000048377 0.000026719 8 1 -0.000102470 -0.000300608 -0.000130495 9 1 -0.000102481 0.000300597 -0.000130496 10 1 -0.000094329 -0.000099780 0.000170019 11 1 0.000053282 -0.000048412 0.000026700 12 1 -0.000094331 0.000099936 0.000170222 13 1 -0.000273364 0.000628780 -0.000203952 14 1 0.000152610 0.000735324 -0.000031575 15 1 0.000152614 -0.000735331 -0.000031574 16 1 -0.000273368 -0.000628780 -0.000203955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695465 RMS 0.000970317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000119049 Magnitude of corrector gradient = 0.0069235154 Magnitude of analytic gradient = 0.0067225526 Magnitude of difference = 0.0037891103 Angle between gradients (degrees)= 32.1994 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184977 0.793514 0.207060 2 6 0 -0.034151 1.410016 -0.437506 3 6 0 -1.156710 1.659786 0.197904 4 6 0 -1.156709 -1.659786 0.197904 5 6 0 -0.034152 -1.410016 -0.437505 6 6 0 1.184977 -0.793514 0.207060 7 1 0 2.077734 1.142823 -0.297400 8 1 0 0.030767 1.602212 -1.494104 9 1 0 0.030767 -1.602212 -1.494103 10 1 0 1.248427 -1.128395 1.235444 11 1 0 2.077734 -1.142824 -0.297400 12 1 0 1.248427 1.128396 1.235445 13 1 0 -2.015881 2.063872 -0.304186 14 1 0 -1.270282 1.462411 1.247870 15 1 0 -1.270282 -1.462411 1.247870 16 1 0 -2.015881 -2.063872 -0.304186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510567 0.000000 3 C 2.496799 1.313875 0.000000 4 C 3.391498 3.329800 3.319572 0.000000 5 C 2.599477 2.820032 3.329800 1.313875 0.000000 6 C 1.587028 2.599477 3.391498 2.496799 1.510567 7 H 1.083288 2.133326 3.312733 4.308314 3.316124 8 H 2.209106 1.075896 2.067923 3.861816 3.192825 9 H 3.156843 3.192825 3.861816 2.067923 1.075896 10 H 2.180673 3.299591 3.825589 2.672742 2.126753 11 H 2.191095 3.316124 4.308314 3.312733 2.133326 12 H 1.083396 2.126753 2.672742 3.825589 3.299591 13 H 3.481476 2.091065 1.074037 3.854335 4.001615 14 H 2.749365 2.090755 1.074377 3.295974 3.552372 15 H 3.492961 3.552372 3.295974 1.074377 2.090755 16 H 4.321055 4.001615 3.854335 1.074037 2.091065 6 7 8 9 10 6 C 0.000000 7 H 2.191095 0.000000 8 H 3.156843 2.415203 0.000000 9 H 2.209106 3.627312 3.204424 0.000000 10 H 1.083395 2.862830 4.048375 3.026158 0.000000 11 H 1.083288 2.285647 3.627312 2.415203 1.742863 12 H 2.180674 1.742863 3.026158 4.048376 2.256791 13 H 4.321055 4.195958 2.412013 4.364040 4.818375 14 H 3.492961 3.701244 3.038206 4.313127 3.613354 15 H 2.749365 4.514899 4.313127 3.038206 2.540791 16 H 3.481476 5.200060 4.364040 2.412012 3.728443 11 12 13 14 15 11 H 0.000000 12 H 2.862831 0.000000 13 H 5.200060 3.728443 0.000000 14 H 4.514900 2.540791 1.823883 0.000000 15 H 3.701244 3.613354 3.924215 2.924822 0.000000 16 H 4.195958 4.818376 4.127744 3.924215 1.823883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7333155 2.9753954 2.0939910 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4063717112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.677275526 A.U. after 9 cycles Convg = 0.3690D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653736 0.000588919 0.000385352 2 6 0.000782669 -0.000535748 -0.001107093 3 6 -0.000484480 0.005238429 0.000458154 4 6 -0.000484603 -0.005238463 0.000458234 5 6 0.000782778 0.000535765 -0.001107143 6 6 -0.000653730 -0.000588771 0.000385203 7 1 -0.000075547 -0.000010600 0.000063225 8 1 -0.000038898 -0.000225818 -0.000046630 9 1 -0.000038882 0.000225835 -0.000046629 10 1 -0.000097683 0.000064840 -0.000110755 11 1 -0.000075566 0.000010645 0.000063248 12 1 -0.000097681 -0.000065041 -0.000111003 13 1 0.000467150 0.000048175 0.000176485 14 1 0.000100531 0.000481889 0.000181433 15 1 0.000100524 -0.000481879 0.000181430 16 1 0.000467154 -0.000048176 0.000176490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238463 RMS 0.001146580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109124 Magnitude of corrector gradient = 0.0064971860 Magnitude of analytic gradient = 0.0079437367 Magnitude of difference = 0.0035945948 Angle between gradients (degrees)= 26.4792 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185335 0.794154 0.207109 2 6 0 -0.033766 1.409263 -0.438029 3 6 0 -1.157434 1.660460 0.198403 4 6 0 -1.157435 -1.660460 0.198404 5 6 0 -0.033766 -1.409263 -0.438029 6 6 0 1.185335 -0.794154 0.207109 7 1 0 2.078006 1.143360 -0.297367 8 1 0 0.031316 1.601901 -1.494416 9 1 0 0.031316 -1.601901 -1.494416 10 1 0 1.248434 -1.128283 1.235311 11 1 0 2.078006 -1.143360 -0.297367 12 1 0 1.248434 1.128282 1.235311 13 1 0 -2.016565 2.059984 -0.304272 14 1 0 -1.271004 1.460785 1.248210 15 1 0 -1.271004 -1.460785 1.248210 16 1 0 -2.016565 -2.059984 -0.304272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510222 0.000000 3 C 2.497826 1.315590 0.000000 4 C 3.393196 3.330297 3.320921 0.000000 5 C 2.599511 2.818527 3.330297 1.315590 0.000000 6 C 1.588307 2.599511 3.393196 2.497826 1.510222 7 H 1.083191 2.133090 3.313798 4.309905 3.315910 8 H 2.208937 1.075778 2.069346 3.862870 3.191755 9 H 3.157218 3.191755 3.862870 2.069346 1.075778 10 H 2.181041 3.298976 3.826286 2.673311 2.126747 11 H 2.192103 3.315909 4.309904 3.313798 2.133090 12 H 1.082969 2.126747 2.673311 3.826285 3.298975 13 H 3.480805 2.091129 1.072570 3.851297 3.998132 14 H 2.749889 2.092084 1.074645 3.295021 3.551244 15 H 3.493171 3.551244 3.295021 1.074645 2.092084 16 H 4.319696 3.998132 3.851297 1.072570 2.091129 6 7 8 9 10 6 C 0.000000 7 H 2.192104 0.000000 8 H 3.157218 2.414980 0.000000 9 H 2.208937 3.627441 3.203802 0.000000 10 H 1.082969 2.863155 4.048047 3.026070 0.000000 11 H 1.083191 2.286720 3.627441 2.414980 1.742849 12 H 2.181040 1.742849 3.026070 4.048047 2.256564 13 H 4.319696 4.195922 2.412488 4.361153 4.816178 14 H 3.493170 3.702086 3.039399 4.312549 3.612617 15 H 2.749889 4.515114 4.312549 3.039399 2.541316 16 H 3.480805 5.198747 4.361153 2.412488 3.728083 11 12 13 14 15 11 H 0.000000 12 H 2.863154 0.000000 13 H 5.198747 3.728083 0.000000 14 H 4.515113 2.541317 1.823486 0.000000 15 H 3.702086 3.612616 3.919422 2.921569 0.000000 16 H 4.195922 4.816178 4.119967 3.919422 1.823486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7292888 2.9753112 2.0935003 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3603082700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677276151 A.U. after 9 cycles Convg = 0.4115D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662002 -0.000087548 0.000133997 2 6 -0.001084117 0.000367175 0.000212321 3 6 0.002118369 0.003682707 -0.000180308 4 6 0.002118489 -0.003682674 -0.000180385 5 6 -0.001084222 -0.000367185 0.000212369 6 6 -0.000662006 0.000087382 0.000134176 7 1 -0.000005834 -0.000015148 0.000063094 8 1 -0.000111993 -0.000300599 -0.000128025 9 1 -0.000112009 0.000300583 -0.000128027 10 1 -0.000096889 -0.000067437 0.000126659 11 1 -0.000005813 0.000015103 0.000063069 12 1 -0.000096891 0.000067650 0.000126933 13 1 -0.000321426 0.000696765 -0.000233905 14 1 0.000163885 0.000720400 0.000005969 15 1 0.000163892 -0.000720409 0.000005971 16 1 -0.000321431 -0.000696765 -0.000233910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682707 RMS 0.000940847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000089891 Magnitude of corrector gradient = 0.0068495917 Magnitude of analytic gradient = 0.0065183800 Magnitude of difference = 0.0032411264 Angle between gradients (degrees)= 27.9218 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184977 0.793783 0.207050 2 6 0 -0.034084 1.409945 -0.437507 3 6 0 -1.156773 1.659661 0.197904 4 6 0 -1.156773 -1.659661 0.197904 5 6 0 -0.034084 -1.409945 -0.437507 6 6 0 1.184977 -0.793783 0.207050 7 1 0 2.077752 1.142641 -0.297474 8 1 0 0.030704 1.602205 -1.494102 9 1 0 0.030704 -1.602206 -1.494101 10 1 0 1.248531 -1.128453 1.235417 11 1 0 2.077752 -1.142641 -0.297474 12 1 0 1.248531 1.128454 1.235418 13 1 0 -2.016034 2.063858 -0.304176 14 1 0 -1.270215 1.462127 1.247926 15 1 0 -1.270215 -1.462127 1.247926 16 1 0 -2.016034 -2.063858 -0.304176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510370 0.000000 3 C 2.496721 1.313977 0.000000 4 C 3.391646 3.329663 3.319322 0.000000 5 C 2.599612 2.819890 3.329663 1.313977 0.000000 6 C 1.587567 2.599612 3.391646 2.496721 1.510370 7 H 1.083186 2.133286 3.312832 4.308183 3.315894 8 H 2.209028 1.075896 2.067918 3.861704 3.192748 9 H 3.157060 3.192748 3.861704 2.067918 1.075896 10 H 2.180956 3.299582 3.825637 2.672846 2.126738 11 H 2.191194 3.315894 4.308184 3.312832 2.133286 12 H 1.083321 2.126738 2.672846 3.825638 3.299583 13 H 3.481510 2.091293 1.074146 3.854219 4.001651 14 H 2.749195 2.090797 1.074447 3.295600 3.552113 15 H 3.492925 3.552113 3.295600 1.074447 2.090797 16 H 4.321335 4.001651 3.854220 1.074146 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.191194 0.000000 8 H 3.157059 2.415269 0.000000 9 H 2.209028 3.627190 3.204412 0.000000 10 H 1.083320 2.862731 4.048440 3.026189 0.000000 11 H 1.083187 2.285282 3.627190 2.415269 1.742860 12 H 2.180958 1.742861 3.026189 4.048442 2.256907 13 H 4.321335 4.196161 2.412091 4.364068 4.818567 14 H 3.492925 3.701245 3.038212 4.312916 3.613218 15 H 2.749195 4.514639 4.312916 3.038212 2.540783 16 H 3.481510 5.200074 4.364067 2.412091 3.728635 11 12 13 14 15 11 H 0.000000 12 H 2.862732 0.000000 13 H 5.200074 3.728635 0.000000 14 H 4.514639 2.540783 1.824102 0.000000 15 H 3.701245 3.613219 3.924008 2.924255 0.000000 16 H 4.196161 4.818567 4.127716 3.924008 1.824102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7330895 2.9755136 2.0940081 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4034507353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677273098 A.U. after 9 cycles Convg = 0.3710D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647528 0.000289751 0.000389269 2 6 0.000602807 -0.000429452 -0.001080850 3 6 -0.000421891 0.005223769 0.000429060 4 6 -0.000422041 -0.005223810 0.000429159 5 6 0.000602940 0.000429468 -0.001080908 6 6 -0.000647521 -0.000289548 0.000389064 7 1 -0.000033376 0.000041316 0.000036964 8 1 -0.000023231 -0.000229869 -0.000047564 9 1 -0.000023210 0.000229892 -0.000047563 10 1 -0.000099925 0.000039495 -0.000072153 11 1 -0.000033401 -0.000041258 0.000036994 12 1 -0.000099923 -0.000039766 -0.000072489 13 1 0.000534347 0.000002702 0.000213996 14 1 0.000088805 0.000505404 0.000131511 15 1 0.000088795 -0.000505391 0.000131508 16 1 0.000534353 -0.000002704 0.000214002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223810 RMS 0.001131178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000095151 Magnitude of corrector gradient = 0.0064695140 Magnitude of analytic gradient = 0.0078370340 Magnitude of difference = 0.0032477080 Angle between gradients (degrees)= 23.8756 Pt 25 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185361 0.793998 0.207104 2 6 0 -0.033804 1.409304 -0.438004 3 6 0 -1.157419 1.660331 0.198388 4 6 0 -1.157419 -1.660331 0.198388 5 6 0 -0.033804 -1.409304 -0.438004 6 6 0 1.185361 -0.793997 0.207104 7 1 0 2.078010 1.143474 -0.297382 8 1 0 0.031331 1.601959 -1.494389 9 1 0 0.031331 -1.601958 -1.494389 10 1 0 1.248467 -1.128288 1.235310 11 1 0 2.078010 -1.143473 -0.297382 12 1 0 1.248467 1.128287 1.235309 13 1 0 -2.016604 2.059619 -0.304301 14 1 0 -1.271051 1.460675 1.248156 15 1 0 -1.271051 -1.460675 1.248156 16 1 0 -2.016605 -2.059619 -0.304301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510341 0.000000 3 C 2.497845 1.315492 0.000000 4 C 3.392996 3.330190 3.320661 0.000000 5 C 2.599436 2.818609 3.330190 1.315492 0.000000 6 C 1.587995 2.599436 3.392996 2.497845 1.510341 7 H 1.083264 2.133120 3.313749 4.309885 3.316053 8 H 2.208997 1.075783 2.069307 3.862791 3.191849 9 H 3.157130 3.191848 3.862791 2.069307 1.075783 10 H 2.180911 3.299026 3.826211 2.673305 2.126774 11 H 2.192059 3.316053 4.309885 3.313749 2.133120 12 H 1.083023 2.126774 2.673305 3.826210 3.299025 13 H 3.480793 2.091000 1.072533 3.850834 3.997850 14 H 2.749947 2.092021 1.074610 3.294784 3.551154 15 H 3.493036 3.551154 3.294784 1.074610 2.092021 16 H 4.319404 3.997850 3.850834 1.072533 2.091000 6 7 8 9 10 6 C 0.000000 7 H 2.192059 0.000000 8 H 3.157130 2.414939 0.000000 9 H 2.208997 3.627550 3.203917 0.000000 10 H 1.083023 2.863248 4.048077 3.026060 0.000000 11 H 1.083264 2.286947 3.627550 2.414939 1.742847 12 H 2.180910 1.742847 3.026060 4.048075 2.256576 13 H 4.319404 4.195860 2.412427 4.360906 4.815999 14 H 3.493036 3.702096 3.039361 4.312479 3.612599 15 H 2.749948 4.515140 4.312480 3.039361 2.541381 16 H 3.480793 5.198627 4.360906 2.412427 3.728065 11 12 13 14 15 11 H 0.000000 12 H 2.863246 0.000000 13 H 5.198626 3.728065 0.000000 14 H 4.515140 2.541381 1.823378 0.000000 15 H 3.702096 3.612598 3.918985 2.921351 0.000000 16 H 4.195860 4.815998 4.119238 3.918985 1.823378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7292747 2.9756160 2.0936288 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3652357882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677273276 A.U. after 9 cycles Convg = 0.4141D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653820 0.000101616 0.000131340 2 6 -0.000943748 0.000289561 0.000164946 3 6 0.002024503 0.003704404 -0.000138620 4 6 0.002024656 -0.003704363 -0.000138720 5 6 -0.000943881 -0.000289571 0.000165005 6 6 -0.000653824 -0.000101842 0.000131581 7 1 -0.000037663 -0.000050902 0.000081917 8 1 -0.000117218 -0.000299565 -0.000124389 9 1 -0.000117240 0.000299542 -0.000124391 10 1 -0.000098719 -0.000046599 0.000099443 11 1 -0.000037635 0.000050842 0.000081884 12 1 -0.000098721 0.000046889 0.000099815 13 1 -0.000341731 0.000722766 -0.000246462 14 1 0.000168385 0.000707344 0.000031558 15 1 0.000168394 -0.000707357 0.000031561 16 1 -0.000341737 -0.000722765 -0.000246468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704404 RMS 0.000928231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000081250 Magnitude of corrector gradient = 0.0068309657 Magnitude of analytic gradient = 0.0064309724 Magnitude of difference = 0.0029495444 Angle between gradients (degrees)= 25.4712 Pt 25 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184997 0.793910 0.207042 2 6 0 -0.034038 1.409892 -0.437517 3 6 0 -1.156836 1.659557 0.197918 4 6 0 -1.156836 -1.659557 0.197918 5 6 0 -0.034038 -1.409892 -0.437517 6 6 0 1.184997 -0.793910 0.207042 7 1 0 2.077777 1.142564 -0.297509 8 1 0 0.030714 1.602231 -1.494094 9 1 0 0.030714 -1.602232 -1.494094 10 1 0 1.248587 -1.128460 1.235399 11 1 0 2.077777 -1.142565 -0.297509 12 1 0 1.248587 1.128462 1.235399 13 1 0 -2.016140 2.063671 -0.304175 14 1 0 -1.270245 1.461842 1.247946 15 1 0 -1.270245 -1.461841 1.247946 16 1 0 -2.016140 -2.063671 -0.304175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510277 0.000000 3 C 2.496720 1.314072 0.000000 4 C 3.391720 3.329560 3.319115 0.000000 5 C 2.599663 2.819784 3.329560 1.314072 0.000000 6 C 1.587819 2.599662 3.391720 2.496720 1.510277 7 H 1.083138 2.133267 3.312922 4.308138 3.315780 8 H 2.208986 1.075892 2.067962 3.861663 3.192716 9 H 3.157171 3.192717 3.861664 2.067961 1.075892 10 H 2.181070 3.299546 3.825633 2.672918 2.126729 11 H 2.191246 3.315780 4.308138 3.312921 2.133267 12 H 1.083276 2.126729 2.672918 3.825635 3.299548 13 H 3.481511 2.091396 1.074155 3.853949 4.001518 14 H 2.749150 2.090859 1.074483 3.295232 3.551879 15 H 3.492865 3.551879 3.295232 1.074483 2.090859 16 H 4.321387 4.001518 3.853950 1.074155 2.091395 6 7 8 9 10 6 C 0.000000 7 H 2.191246 0.000000 8 H 3.157171 2.415280 0.000000 9 H 2.208986 3.627146 3.204463 0.000000 10 H 1.083275 2.862676 4.048460 3.026187 0.000000 11 H 1.083138 2.285129 3.627146 2.415280 1.742860 12 H 2.181072 1.742860 3.026187 4.048462 2.256923 13 H 4.321387 4.196265 2.412146 4.363985 4.818551 14 H 3.492865 3.701299 3.038254 4.312751 3.613078 15 H 2.749150 4.514488 4.312751 3.038254 2.540829 16 H 3.481511 5.200014 4.363984 2.412145 3.728719 11 12 13 14 15 11 H 0.000000 12 H 2.862678 0.000000 13 H 5.200014 3.728719 0.000000 14 H 4.514489 2.540829 1.824181 0.000000 15 H 3.701299 3.613079 3.923605 2.923683 0.000000 16 H 4.196265 4.818552 4.127341 3.923605 1.824181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7328074 2.9756912 2.0940458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4018697863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677270595 A.U. after 9 cycles Convg = 0.3664D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647937 0.000148044 0.000385467 2 6 0.000471374 -0.000359413 -0.001029912 3 6 -0.000320800 0.005176221 0.000392957 4 6 -0.000320991 -0.005176272 0.000393084 5 6 0.000471541 0.000359429 -0.001029985 6 6 -0.000647929 -0.000147768 0.000385188 7 1 -0.000012525 0.000065473 0.000025091 8 1 -0.000019596 -0.000232410 -0.000050680 9 1 -0.000019568 0.000232440 -0.000050678 10 1 -0.000099973 0.000023675 -0.000048732 11 1 -0.000012558 -0.000065396 0.000025132 12 1 -0.000099971 -0.000024037 -0.000049184 13 1 0.000542877 0.000000738 0.000219414 14 1 0.000086592 0.000521796 0.000106710 15 1 0.000086579 -0.000521779 0.000106706 16 1 0.000542885 -0.000000741 0.000219422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176272 RMS 0.001113598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084991 Magnitude of corrector gradient = 0.0064677468 Magnitude of analytic gradient = 0.0077152319 Magnitude of difference = 0.0029592025 Angle between gradients (degrees)= 21.8980 Pt 25 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185371 0.793927 0.207096 2 6 0 -0.033825 1.409342 -0.437971 3 6 0 -1.157407 1.660189 0.198364 4 6 0 -1.157407 -1.660189 0.198365 5 6 0 -0.033825 -1.409342 -0.437971 6 6 0 1.185371 -0.793927 0.207096 7 1 0 2.078008 1.143504 -0.297406 8 1 0 0.031333 1.602063 -1.494349 9 1 0 0.031333 -1.602062 -1.494349 10 1 0 1.248509 -1.128304 1.235307 11 1 0 2.078008 -1.143504 -0.297406 12 1 0 1.248509 1.128302 1.235307 13 1 0 -2.016625 2.059525 -0.304303 14 1 0 -1.271070 1.460522 1.248109 15 1 0 -1.271070 -1.460522 1.248109 16 1 0 -2.016625 -2.059525 -0.304303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510393 0.000000 3 C 2.497818 1.315402 0.000000 4 C 3.392841 3.330073 3.320379 0.000000 5 C 2.599413 2.818685 3.330073 1.315403 0.000000 6 C 1.587854 2.599413 3.392841 2.497818 1.510393 7 H 1.083294 2.133136 3.313708 4.309802 3.316116 8 H 2.209028 1.075788 2.069241 3.862728 3.191981 9 H 3.157132 3.191980 3.862728 2.069241 1.075788 10 H 2.180866 3.299075 3.826144 2.673310 2.126788 11 H 2.192022 3.316116 4.309802 3.313708 2.133136 12 H 1.083056 2.126788 2.673310 3.826143 3.299073 13 H 3.480811 2.090957 1.072566 3.850611 3.997800 14 H 2.749939 2.091952 1.074593 3.294499 3.551023 15 H 3.492901 3.551023 3.294499 1.074593 2.091952 16 H 4.319317 3.997800 3.850611 1.072566 2.090957 6 7 8 9 10 6 C 0.000000 7 H 2.192023 0.000000 8 H 3.157133 2.414918 0.000000 9 H 2.209028 3.627629 3.204125 0.000000 10 H 1.083057 2.863283 4.048141 3.026052 0.000000 11 H 1.083294 2.287008 3.627629 2.414918 1.742845 12 H 2.180864 1.742844 3.026052 4.048139 2.256606 13 H 4.319316 4.195850 2.412387 4.360913 4.815989 14 H 3.492900 3.702086 3.039303 4.312395 3.612543 15 H 2.749939 4.515074 4.312396 3.039303 2.541420 16 H 3.480811 5.198602 4.360913 2.412387 3.728092 11 12 13 14 15 11 H 0.000000 12 H 2.863281 0.000000 13 H 5.198602 3.728093 0.000000 14 H 4.515074 2.541420 1.823359 0.000000 15 H 3.702086 3.612542 3.918745 2.921045 0.000000 16 H 4.195850 4.815988 4.119050 3.918745 1.823359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7293212 2.9758550 2.0937310 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3691809906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677270627 A.U. after 9 cycles Convg = 0.3948D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649118 0.000187476 0.000137540 2 6 -0.000835858 0.000237188 0.000105683 3 6 0.001908787 0.003757401 -0.000099113 4 6 0.001908988 -0.003757348 -0.000099246 5 6 -0.000836030 -0.000237200 0.000105760 6 6 -0.000649123 -0.000187782 0.000137862 7 1 -0.000051792 -0.000064738 0.000088859 8 1 -0.000115512 -0.000297611 -0.000121018 9 1 -0.000115541 0.000297580 -0.000121020 10 1 -0.000100321 -0.000033996 0.000081799 11 1 -0.000051756 0.000064657 0.000088815 12 1 -0.000100323 0.000034388 0.000082299 13 1 -0.000323369 0.000712598 -0.000237646 14 1 0.000167166 0.000697643 0.000043538 15 1 0.000167178 -0.000697660 0.000043542 16 1 -0.000323377 -0.000712596 -0.000237654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757401 RMS 0.000920779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070162 Magnitude of corrector gradient = 0.0068065634 Magnitude of analytic gradient = 0.0063793411 Magnitude of difference = 0.0026567426 Angle between gradients (degrees)= 22.9530 Pt 25 Step number 10 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185032 0.793966 0.207038 2 6 0 -0.034008 1.409846 -0.437535 3 6 0 -1.156900 1.659481 0.197943 4 6 0 -1.156900 -1.659481 0.197943 5 6 0 -0.034008 -1.409846 -0.437535 6 6 0 1.185032 -0.793966 0.207038 7 1 0 2.077803 1.142570 -0.297529 8 1 0 0.030764 1.602278 -1.494088 9 1 0 0.030764 -1.602279 -1.494088 10 1 0 1.248624 -1.128452 1.235383 11 1 0 2.077803 -1.142570 -0.297529 12 1 0 1.248624 1.128454 1.235384 13 1 0 -2.016231 2.063319 -0.304181 14 1 0 -1.270328 1.461540 1.247945 15 1 0 -1.270328 -1.461540 1.247945 16 1 0 -2.016231 -2.063319 -0.304181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510245 0.000000 3 C 2.496767 1.314168 0.000000 4 C 3.391774 3.329487 3.318962 0.000000 5 C 2.599677 2.819692 3.329488 1.314168 0.000000 6 C 1.587932 2.599677 3.391774 2.496766 1.510245 7 H 1.083122 2.133257 3.313004 4.308165 3.315746 8 H 2.208967 1.075886 2.068039 3.861682 3.192709 9 H 3.157239 3.192710 3.861683 2.068039 1.075886 10 H 2.181107 3.299508 3.825623 2.672979 2.126730 11 H 2.191301 3.315746 4.308165 3.313004 2.133257 12 H 1.083245 2.126730 2.672979 3.825625 3.299510 13 H 3.481478 2.091416 1.074087 3.853546 4.001233 14 H 2.749170 2.090934 1.074500 3.294866 3.551646 15 H 3.492791 3.551646 3.294866 1.074500 2.090934 16 H 4.321285 4.001233 3.853546 1.074087 2.091416 6 7 8 9 10 6 C 0.000000 7 H 2.191301 0.000000 8 H 3.157238 2.415255 0.000000 9 H 2.208967 3.627164 3.204558 0.000000 10 H 1.083244 2.862673 4.048467 3.026171 0.000000 11 H 1.083122 2.285140 3.627164 2.415255 1.742859 12 H 2.181109 1.742860 3.026171 4.048469 2.256906 13 H 4.321285 4.196301 2.412183 4.363792 4.818395 14 H 3.492791 3.701380 3.038321 4.312607 3.612940 15 H 2.749170 4.514406 4.312606 3.038321 2.540910 16 H 3.481477 5.199893 4.363791 2.412182 3.728741 11 12 13 14 15 11 H 0.000000 12 H 2.862676 0.000000 13 H 5.199893 3.728741 0.000000 14 H 4.514406 2.540909 1.824172 0.000000 15 H 3.701380 3.612941 3.923022 2.923081 0.000000 16 H 4.196301 4.818397 4.126638 3.923022 1.824172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7324727 2.9758829 2.0940842 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4005410453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677268426 A.U. after 9 cycles Convg = 0.3368D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650214 0.000087787 0.000372219 2 6 0.000363453 -0.000303673 -0.000958841 3 6 -0.000184333 0.005091812 0.000354415 4 6 -0.000184582 -0.005091877 0.000354581 5 6 0.000363669 0.000303692 -0.000958935 6 6 -0.000650205 -0.000087417 0.000371844 7 1 -0.000004749 0.000070934 0.000022568 8 1 -0.000023460 -0.000236012 -0.000054796 9 1 -0.000023423 0.000236053 -0.000054794 10 1 -0.000099686 0.000013292 -0.000031816 11 1 -0.000004792 -0.000070833 0.000022622 12 1 -0.000099682 -0.000013776 -0.000032420 13 1 0.000508591 0.000033310 0.000201538 14 1 0.000090414 0.000537228 0.000095136 15 1 0.000090397 -0.000537206 0.000095131 16 1 0.000508601 -0.000033314 0.000201548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091877 RMS 0.001089371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069162 Magnitude of corrector gradient = 0.0064693232 Magnitude of analytic gradient = 0.0075473824 Magnitude of difference = 0.0026100950 Angle between gradients (degrees)= 19.5862 Pt 25 Step number 11 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185370 0.793901 0.207087 2 6 0 -0.033838 1.409380 -0.437934 3 6 0 -1.157393 1.660043 0.198335 4 6 0 -1.157393 -1.660043 0.198335 5 6 0 -0.033838 -1.409380 -0.437934 6 6 0 1.185370 -0.793901 0.207087 7 1 0 2.078002 1.143477 -0.297435 8 1 0 0.031322 1.602182 -1.494302 9 1 0 0.031322 -1.602181 -1.494302 10 1 0 1.248557 -1.128326 1.235305 11 1 0 2.078002 -1.143477 -0.297435 12 1 0 1.248558 1.128324 1.235304 13 1 0 -2.016642 2.059586 -0.304291 14 1 0 -1.271070 1.460356 1.248066 15 1 0 -1.271070 -1.460356 1.248066 16 1 0 -2.016642 -2.059586 -0.304291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510408 0.000000 3 C 2.497762 1.315313 0.000000 4 C 3.392707 3.329951 3.320086 0.000000 5 C 2.599417 2.818760 3.329951 1.315313 0.000000 6 C 1.587803 2.599417 3.392707 2.497762 1.510408 7 H 1.083300 2.133146 3.313671 4.309675 3.316125 8 H 2.209042 1.075794 2.069157 3.862664 3.192125 9 H 3.157176 3.192124 3.862663 2.069157 1.075794 10 H 2.180868 3.299124 3.826082 2.673318 2.126795 11 H 2.191978 3.316125 4.309675 3.313671 2.133146 12 H 1.083080 2.126795 2.673318 3.826081 3.299121 13 H 3.480854 2.090966 1.072649 3.850530 3.997886 14 H 2.749890 2.091875 1.074585 3.294199 3.550876 15 H 3.492765 3.550876 3.294199 1.074585 2.091875 16 H 4.319349 3.997886 3.850530 1.072649 2.090966 6 7 8 9 10 6 C 0.000000 7 H 2.191979 0.000000 8 H 3.157177 2.414913 0.000000 9 H 2.209042 3.627676 3.204362 0.000000 10 H 1.083081 2.863278 4.048221 3.026046 0.000000 11 H 1.083300 2.286954 3.627676 2.414913 1.742843 12 H 2.180865 1.742842 3.026046 4.048218 2.256649 13 H 4.319349 4.195880 2.412364 4.361056 4.816084 14 H 3.492765 3.702063 3.039231 4.312301 3.612473 15 H 2.749890 4.514954 4.312301 3.039231 2.541443 16 H 3.480854 5.198632 4.361057 2.412364 3.728153 11 12 13 14 15 11 H 0.000000 12 H 2.863275 0.000000 13 H 5.198631 3.728154 0.000000 14 H 4.514953 2.541443 1.823394 0.000000 15 H 3.702063 3.612471 3.918632 2.920711 0.000000 16 H 4.195881 4.816082 4.119171 3.918632 1.823394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7294161 2.9760564 2.0938204 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3727408675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677268255 A.U. after 9 cycles Convg = 0.3534D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646324 0.000217967 0.000150572 2 6 -0.000741307 0.000196292 0.000035445 3 6 0.001769147 0.003832807 -0.000061314 4 6 0.001769415 -0.003832737 -0.000061492 5 6 -0.000741537 -0.000196306 0.000035546 6 6 -0.000646331 -0.000218380 0.000151005 7 1 -0.000055909 -0.000065026 0.000088860 8 1 -0.000109707 -0.000294648 -0.000117497 9 1 -0.000109747 0.000294605 -0.000117500 10 1 -0.000101739 -0.000025541 0.000068380 11 1 -0.000055859 0.000064916 0.000088800 12 1 -0.000101742 0.000026072 0.000069055 13 1 -0.000276984 0.000679194 -0.000213644 14 1 0.000162801 0.000689508 0.000048716 15 1 0.000162818 -0.000689531 0.000048722 16 1 -0.000276995 -0.000679191 -0.000213655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832807 RMS 0.000915912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054987 Magnitude of corrector gradient = 0.0067691576 Magnitude of analytic gradient = 0.0063456212 Magnitude of difference = 0.0023124589 Angle between gradients (degrees)= 19.9749 Pt 25 Step number 12 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185073 0.793986 0.207035 2 6 0 -0.033985 1.409804 -0.437558 3 6 0 -1.156962 1.659423 0.197974 4 6 0 -1.156962 -1.659423 0.197974 5 6 0 -0.033985 -1.409805 -0.437558 6 6 0 1.185073 -0.793986 0.207035 7 1 0 2.077830 1.142619 -0.297545 8 1 0 0.030833 1.602342 -1.494082 9 1 0 0.030833 -1.602343 -1.494082 10 1 0 1.248654 -1.128435 1.235367 11 1 0 2.077830 -1.142619 -0.297545 12 1 0 1.248654 1.128438 1.235368 13 1 0 -2.016314 2.062887 -0.304190 14 1 0 -1.270434 1.461230 1.247933 15 1 0 -1.270434 -1.461230 1.247933 16 1 0 -2.016314 -2.062887 -0.304190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510243 0.000000 3 C 2.496837 1.314264 0.000000 4 C 3.391818 3.329435 3.318846 0.000000 5 C 2.599672 2.819609 3.329435 1.314264 0.000000 6 C 1.587972 2.599672 3.391818 2.496837 1.510243 7 H 1.083125 2.133249 3.313081 4.308231 3.315754 8 H 2.208961 1.075879 2.068132 3.861738 3.192722 9 H 3.157287 3.192722 3.861739 2.068131 1.075879 10 H 2.181104 3.299470 3.825615 2.673036 2.126737 11 H 2.191359 3.315755 4.308232 3.313081 2.133249 12 H 1.083222 2.126737 2.673036 3.825617 3.299473 13 H 3.481428 2.091395 1.073982 3.853083 4.000876 14 H 2.749218 2.091013 1.074510 3.294505 3.551412 15 H 3.492704 3.551412 3.294505 1.074510 2.091012 16 H 4.321106 4.000875 3.853083 1.073982 2.091395 6 7 8 9 10 6 C 0.000000 7 H 2.191358 0.000000 8 H 3.157287 2.415211 0.000000 9 H 2.208962 3.627219 3.204685 0.000000 10 H 1.083221 2.862698 4.048473 3.026148 0.000000 11 H 1.083125 2.285238 3.627218 2.415211 1.742858 12 H 2.181107 1.742858 3.026148 4.048476 2.256874 13 H 4.321106 4.196302 2.412210 4.363550 4.818173 14 H 3.492705 3.701471 3.038397 4.312473 3.612801 15 H 2.749218 4.514355 4.312472 3.038397 2.541007 16 H 3.481428 5.199743 4.363549 2.412209 3.728733 11 12 13 14 15 11 H 0.000000 12 H 2.862701 0.000000 13 H 5.199743 3.728733 0.000000 14 H 4.514355 2.541006 1.824120 0.000000 15 H 3.701471 3.612803 3.922349 2.922460 0.000000 16 H 4.196302 4.818175 4.125775 3.922349 1.824120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7321189 2.9760735 2.0941203 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3993065663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677266447 A.U. after 8 cycles Convg = 0.9266D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651917 0.000070575 0.000353365 2 6 0.000267285 -0.000254710 -0.000878066 3 6 -0.000030312 0.004987504 0.000316204 4 6 -0.000030643 -0.004987591 0.000316425 5 6 0.000267571 0.000254732 -0.000878191 6 6 -0.000651906 -0.000070075 0.000352855 7 1 -0.000004377 0.000066095 0.000025276 8 1 -0.000030585 -0.000240521 -0.000059574 9 1 -0.000030535 0.000240577 -0.000059571 10 1 -0.000099635 0.000005883 -0.000018288 11 1 -0.000004437 -0.000065957 0.000025350 12 1 -0.000099630 -0.000006536 -0.000019106 13 1 0.000452672 0.000083741 0.000171811 14 1 0.000096893 0.000552632 0.000089847 15 1 0.000096871 -0.000552602 0.000089839 16 1 0.000452685 -0.000083746 0.000171824 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987591 RMS 0.001062244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051037 Magnitude of corrector gradient = 0.0064723386 Magnitude of analytic gradient = 0.0073594453 Magnitude of difference = 0.0022176933 Angle between gradients (degrees)= 16.9352 Pt 25 Step number 13 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185363 0.793898 0.207076 2 6 0 -0.033846 1.409417 -0.437895 3 6 0 -1.157379 1.659897 0.198303 4 6 0 -1.157379 -1.659897 0.198304 5 6 0 -0.033846 -1.409416 -0.437895 6 6 0 1.185363 -0.793898 0.207077 7 1 0 2.077996 1.143422 -0.297466 8 1 0 0.031306 1.602298 -1.494255 9 1 0 0.031306 -1.602297 -1.494255 10 1 0 1.248605 -1.128348 1.235303 11 1 0 2.077996 -1.143421 -0.297466 12 1 0 1.248606 1.128345 1.235302 13 1 0 -2.016657 2.059712 -0.304277 14 1 0 -1.271063 1.460194 1.248026 15 1 0 -1.271063 -1.460194 1.248026 16 1 0 -2.016657 -2.059713 -0.304277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510404 0.000000 3 C 2.497692 1.315225 0.000000 4 C 3.392584 3.329830 3.319795 0.000000 5 C 2.599433 2.818833 3.329829 1.315225 0.000000 6 C 1.587797 2.599433 3.392584 2.497693 1.510404 7 H 1.083293 2.133154 3.313636 4.309528 3.316109 8 H 2.209046 1.075799 2.069068 3.862595 3.192266 9 H 3.157234 3.192265 3.862594 2.069069 1.075799 10 H 2.180890 3.299170 3.826022 2.673326 2.126798 11 H 2.191931 3.316108 4.309527 3.313636 2.133154 12 H 1.083099 2.126798 2.673326 3.826019 3.299167 13 H 3.480905 2.091000 1.072753 3.850512 3.998031 14 H 2.749828 2.091797 1.074581 3.293905 3.550732 15 H 3.492640 3.550732 3.293905 1.074581 2.091797 16 H 4.319434 3.998031 3.850512 1.072753 2.091000 6 7 8 9 10 6 C 0.000000 7 H 2.191932 0.000000 8 H 3.157235 2.414914 0.000000 9 H 2.209046 3.627700 3.204594 0.000000 10 H 1.083100 2.863251 4.048300 3.026042 0.000000 11 H 1.083293 2.286842 3.627701 2.414914 1.742841 12 H 2.180887 1.742841 3.026042 4.048297 2.256694 13 H 4.319434 4.195929 2.412349 4.361251 4.816220 14 H 3.492640 3.702038 3.039155 4.312206 3.612401 15 H 2.749828 4.514815 4.312207 3.039156 2.541459 16 H 3.480905 5.198682 4.361252 2.412350 3.728228 11 12 13 14 15 11 H 0.000000 12 H 2.863247 0.000000 13 H 5.198682 3.728229 0.000000 14 H 4.514814 2.541459 1.823452 0.000000 15 H 3.702038 3.612399 3.918583 2.920387 0.000000 16 H 4.195929 4.816218 4.119425 3.918583 1.823452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7295325 2.9762360 2.0939026 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3760628068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677266022 A.U. after 8 cycles Convg = 0.9225D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644542 0.000220449 0.000166921 2 6 -0.000655126 0.000160849 -0.000038371 3 6 0.001621016 0.003917609 -0.000026953 4 6 0.001621383 -0.003917514 -0.000027200 5 6 -0.000655441 -0.000160867 -0.000038233 6 6 -0.000644552 -0.000221017 0.000167514 7 1 -0.000054982 -0.000058478 0.000085477 8 1 -0.000102591 -0.000291019 -0.000113720 9 1 -0.000102646 0.000290958 -0.000113724 10 1 -0.000102862 -0.000019510 0.000057403 11 1 -0.000054913 0.000058324 0.000085394 12 1 -0.000102867 0.000020244 0.000058333 13 1 -0.000218339 0.000635647 -0.000182988 14 1 0.000157395 0.000681804 0.000051570 15 1 0.000157420 -0.000681836 0.000051580 16 1 -0.000218355 -0.000635642 -0.000183003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003917609 RMS 0.000913758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039551 Magnitude of corrector gradient = 0.0067274500 Magnitude of analytic gradient = 0.0063307012 Magnitude of difference = 0.0019463137 Angle between gradients (degrees)= 16.7889 Pt 25 Step number 14 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185115 0.793988 0.207032 2 6 0 -0.033965 1.409767 -0.437582 3 6 0 -1.157022 1.659372 0.198004 4 6 0 -1.157022 -1.659372 0.198004 5 6 0 -0.033965 -1.409768 -0.437582 6 6 0 1.185115 -0.793988 0.207032 7 1 0 2.077855 1.142683 -0.297558 8 1 0 0.030905 1.602415 -1.494075 9 1 0 0.030905 -1.602417 -1.494075 10 1 0 1.248682 -1.128418 1.235353 11 1 0 2.077854 -1.142685 -0.297558 12 1 0 1.248682 1.128423 1.235354 13 1 0 -2.016389 2.062450 -0.304198 14 1 0 -1.270543 1.460926 1.247917 15 1 0 -1.270543 -1.460926 1.247917 16 1 0 -2.016389 -2.062450 -0.304198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510254 0.000000 3 C 2.496913 1.314355 0.000000 4 C 3.391852 3.329390 3.318744 0.000000 5 C 2.599658 2.819535 3.329391 1.314354 0.000000 6 C 1.587976 2.599658 3.391852 2.496913 1.510254 7 H 1.083136 2.133242 3.313152 4.308308 3.315780 8 H 2.208963 1.075871 2.068223 3.861807 3.192747 9 H 3.157328 3.192748 3.861809 2.068222 1.075871 10 H 2.181085 3.299436 3.825608 2.673090 2.126746 11 H 2.191414 3.315780 4.308309 3.313151 2.133242 12 H 1.083205 2.126746 2.673090 3.825611 3.299440 13 H 3.481376 2.091361 1.073867 3.852619 4.000511 14 H 2.749273 2.091088 1.074516 3.294156 3.551185 15 H 3.492611 3.551184 3.294155 1.074516 2.091087 16 H 4.320904 4.000511 3.852619 1.073867 2.091360 6 7 8 9 10 6 C 0.000000 7 H 2.191413 0.000000 8 H 3.157327 2.415162 0.000000 9 H 2.208964 3.627290 3.204832 0.000000 10 H 1.083203 2.862734 4.048482 3.026124 0.000000 11 H 1.083136 2.285368 3.627289 2.415162 1.742856 12 H 2.181089 1.742856 3.026124 4.048486 2.256841 13 H 4.320905 4.196289 2.412230 4.363309 4.817940 14 H 3.492611 3.701559 3.038471 4.312349 3.612666 15 H 2.749273 4.514315 4.312347 3.038470 2.541104 16 H 3.481375 5.199591 4.363308 2.412229 3.728715 11 12 13 14 15 11 H 0.000000 12 H 2.862739 0.000000 13 H 5.199592 3.728714 0.000000 14 H 4.514316 2.541104 1.824055 0.000000 15 H 3.701558 3.612669 3.921673 2.921852 0.000000 16 H 4.196289 4.817942 4.124899 3.921673 1.824055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7317769 2.9762598 2.0941560 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3982520535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677264464 A.U. after 8 cycles Convg = 0.7685D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000652486 0.000073760 0.000333695 2 6 0.000180860 -0.000211305 -0.000798361 3 6 0.000121851 0.004881919 0.000280983 4 6 0.000121395 -0.004882037 0.000281291 5 6 0.000181253 0.000211332 -0.000798532 6 6 -0.000652470 -0.000073067 0.000332984 7 1 -0.000007462 0.000056905 0.000030153 8 1 -0.000038232 -0.000245236 -0.000064484 9 1 -0.000038162 0.000245314 -0.000064480 10 1 -0.000099867 0.000000550 -0.000007521 11 1 -0.000007547 -0.000056711 0.000030256 12 1 -0.000099861 -0.000001457 -0.000008658 13 1 0.000391610 0.000137957 0.000139210 14 1 0.000103760 0.000567104 0.000087124 15 1 0.000103728 -0.000567063 0.000087111 16 1 0.000391629 -0.000137964 0.000139229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882037 RMS 0.001036751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034970 Magnitude of corrector gradient = 0.0064777248 Magnitude of analytic gradient = 0.0071828203 Magnitude of difference = 0.0018287725 Angle between gradients (degrees)= 14.2099 Pt 25 Step number 15 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185354 0.793905 0.207066 2 6 0 -0.033851 1.409450 -0.437858 3 6 0 -1.157366 1.659756 0.198274 4 6 0 -1.157366 -1.659756 0.198274 5 6 0 -0.033851 -1.409450 -0.437858 6 6 0 1.185354 -0.793905 0.207066 7 1 0 2.077990 1.143358 -0.297496 8 1 0 0.031292 1.602404 -1.494211 9 1 0 0.031292 -1.602402 -1.494211 10 1 0 1.248650 -1.128367 1.235301 11 1 0 2.077990 -1.143357 -0.297496 12 1 0 1.248650 1.128363 1.235300 13 1 0 -2.016672 2.059848 -0.304263 14 1 0 -1.271056 1.460042 1.247990 15 1 0 -1.271056 -1.460042 1.247990 16 1 0 -2.016672 -2.059848 -0.304263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510392 0.000000 3 C 2.497621 1.315143 0.000000 4 C 3.392472 3.329711 3.319511 0.000000 5 C 2.599454 2.818901 3.329711 1.315144 0.000000 6 C 1.587810 2.599454 3.392472 2.497621 1.510392 7 H 1.083281 2.133161 3.313605 4.309381 3.316082 8 H 2.209044 1.075805 2.068985 3.862525 3.192396 9 H 3.157292 3.192395 3.862523 2.068986 1.075805 10 H 2.180918 3.299210 3.825959 2.673333 2.126799 11 H 2.191886 3.316081 4.309379 3.313606 2.133162 12 H 1.083113 2.126799 2.673334 3.825956 3.299206 13 H 3.480954 2.091039 1.072858 3.850507 3.998182 14 H 2.749766 2.091726 1.074577 3.293625 3.550598 15 H 3.492528 3.550598 3.293625 1.074577 2.091726 16 H 4.319530 3.998182 3.850507 1.072858 2.091039 6 7 8 9 10 6 C 0.000000 7 H 2.191887 0.000000 8 H 3.157293 2.414917 0.000000 9 H 2.209043 3.627713 3.204807 0.000000 10 H 1.083115 2.863216 4.048371 3.026038 0.000000 11 H 1.083281 2.286714 3.627713 2.414917 1.742841 12 H 2.180913 1.742840 3.026038 4.048366 2.256730 13 H 4.319529 4.195980 2.412340 4.361446 4.816357 14 H 3.492528 3.702016 3.039085 4.312116 3.612332 15 H 2.749766 4.514679 4.312117 3.039086 2.541473 16 H 3.480954 5.198733 4.361447 2.412341 3.728302 11 12 13 14 15 11 H 0.000000 12 H 2.863210 0.000000 13 H 5.198732 3.728303 0.000000 14 H 4.514678 2.541474 1.823513 0.000000 15 H 3.702016 3.612329 3.918553 2.920084 0.000000 16 H 4.195981 4.816354 4.119697 3.918553 1.823513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7296451 2.9764054 2.0939803 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3791669138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.677263807 A.U. after 8 cycles Convg = 0.7663D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643443 0.000211188 0.000183295 2 6 -0.000577501 0.000129645 -0.000108738 3 6 0.001479502 0.004001715 0.000003072 4 6 0.001480024 -0.004001582 0.000002718 5 6 -0.000577947 -0.000129669 -0.000108542 6 6 -0.000643459 -0.000211993 0.000184135 7 1 -0.000051976 -0.000049477 0.000080968 8 1 -0.000095791 -0.000287238 -0.000109882 9 1 -0.000095871 0.000287149 -0.000109886 10 1 -0.000103594 -0.000015214 0.000048509 11 1 -0.000051877 0.000049252 0.000080848 12 1 -0.000103602 0.000016262 0.000049831 13 1 -0.000159437 0.000591220 -0.000152093 14 1 0.000152197 0.000674238 0.000053932 15 1 0.000152233 -0.000674283 0.000053948 16 1 -0.000159459 -0.000591212 -0.000152115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001715 RMS 0.000914363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026717 Magnitude of corrector gradient = 0.0066893968 Magnitude of analytic gradient = 0.0063348948 Magnitude of difference = 0.0015953892 Angle between gradients (degrees)= 13.7236 Pt 25 Step number 16 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27946 NET REACTION COORDINATE UP TO THIS POINT = 7.24560 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 16 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602801 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00111 0.29101 3 -0.00424 0.58206 4 -0.00887 0.87312 5 -0.01445 1.16419 6 -0.02049 1.45526 7 -0.02665 1.74634 8 -0.03264 2.03742 9 -0.03828 2.32849 10 -0.04342 2.61952 11 -0.04797 2.91045 12 -0.05190 3.20123 13 -0.05526 3.49190 14 -0.05815 3.78259 15 -0.06065 4.07343 16 -0.06285 4.36396 17 -0.06477 4.65357 18 -0.06645 4.94281 19 -0.06794 5.23286 20 -0.06925 5.52329 21 -0.07040 5.81259 22 -0.07141 6.10065 23 -0.07230 6.38825 24 -0.07310 6.67733 25 -0.07383 6.96614 26 -0.07446 7.24560 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 69 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185354 0.793905 0.207066 2 6 0 -0.033851 1.409450 -0.437858 3 6 0 -1.157366 1.659756 0.198274 4 6 0 -1.157366 -1.659756 0.198274 5 6 0 -0.033851 -1.409450 -0.437858 6 6 0 1.185354 -0.793905 0.207066 7 1 0 2.077990 1.143358 -0.297496 8 1 0 0.031292 1.602404 -1.494211 9 1 0 0.031292 -1.602402 -1.494211 10 1 0 1.248650 -1.128367 1.235301 11 1 0 2.077990 -1.143357 -0.297496 12 1 0 1.248650 1.128363 1.235300 13 1 0 -2.016672 2.059848 -0.304263 14 1 0 -1.271056 1.460042 1.247990 15 1 0 -1.271056 -1.460042 1.247990 16 1 0 -2.016672 -2.059848 -0.304263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510392 0.000000 3 C 2.497621 1.315143 0.000000 4 C 3.392472 3.329711 3.319511 0.000000 5 C 2.599454 2.818901 3.329711 1.315144 0.000000 6 C 1.587810 2.599454 3.392472 2.497621 1.510392 7 H 1.083281 2.133161 3.313605 4.309381 3.316082 8 H 2.209044 1.075805 2.068985 3.862525 3.192396 9 H 3.157292 3.192395 3.862523 2.068986 1.075805 10 H 2.180918 3.299210 3.825959 2.673333 2.126799 11 H 2.191886 3.316081 4.309379 3.313606 2.133162 12 H 1.083113 2.126799 2.673334 3.825956 3.299206 13 H 3.480954 2.091039 1.072858 3.850507 3.998182 14 H 2.749766 2.091726 1.074577 3.293625 3.550598 15 H 3.492528 3.550598 3.293625 1.074577 2.091726 16 H 4.319530 3.998182 3.850507 1.072858 2.091039 6 7 8 9 10 6 C 0.000000 7 H 2.191887 0.000000 8 H 3.157293 2.414917 0.000000 9 H 2.209043 3.627713 3.204807 0.000000 10 H 1.083115 2.863216 4.048371 3.026038 0.000000 11 H 1.083281 2.286714 3.627713 2.414917 1.742841 12 H 2.180913 1.742840 3.026038 4.048366 2.256730 13 H 4.319529 4.195980 2.412340 4.361446 4.816357 14 H 3.492528 3.702016 3.039085 4.312116 3.612332 15 H 2.749766 4.514679 4.312117 3.039086 2.541473 16 H 3.480954 5.198733 4.361447 2.412341 3.728302 11 12 13 14 15 11 H 0.000000 12 H 2.863210 0.000000 13 H 5.198732 3.728303 0.000000 14 H 4.514678 2.541474 1.823513 0.000000 15 H 3.702016 3.612329 3.918553 2.920084 0.000000 16 H 4.195981 4.816354 4.119697 3.918553 1.823513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7296451 2.9764054 2.0939803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16769 -11.16739 -11.16577 -11.16492 -11.15126 Alpha occ. eigenvalues -- -11.15099 -1.09350 -1.04210 -0.97081 -0.86861 Alpha occ. eigenvalues -- -0.76786 -0.72934 -0.66097 -0.62473 -0.60902 Alpha occ. eigenvalues -- -0.56016 -0.55880 -0.54261 -0.48859 -0.47651 Alpha occ. eigenvalues -- -0.45536 -0.36378 -0.34273 Alpha virt. eigenvalues -- 0.17463 0.20562 0.26406 0.28258 0.31077 Alpha virt. eigenvalues -- 0.32444 0.33696 0.35176 0.36260 0.37536 Alpha virt. eigenvalues -- 0.40631 0.42998 0.46753 0.47272 0.57434 Alpha virt. eigenvalues -- 0.57826 0.62597 0.82739 0.91282 0.92999 Alpha virt. eigenvalues -- 0.92999 0.99821 1.01025 1.04774 1.06777 Alpha virt. eigenvalues -- 1.08011 1.10534 1.12000 1.12138 1.16090 Alpha virt. eigenvalues -- 1.20467 1.21203 1.25383 1.30961 1.32641 Alpha virt. eigenvalues -- 1.34422 1.35652 1.37804 1.37820 1.42037 Alpha virt. eigenvalues -- 1.42480 1.46749 1.58650 1.66342 1.72010 Alpha virt. eigenvalues -- 1.80088 1.91698 1.94396 2.13078 2.37045 Alpha virt. eigenvalues -- 2.63591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446101 0.280858 -0.087295 -0.000511 -0.067783 0.218787 2 C 0.280858 5.279439 0.542255 -0.001228 -0.028289 -0.067783 3 C -0.087295 0.542255 5.189371 -0.002077 -0.001228 -0.000511 4 C -0.000511 -0.001228 -0.002077 5.189371 0.542255 -0.087295 5 C -0.067783 -0.028289 -0.001228 0.542255 5.279439 0.280858 6 C 0.218787 -0.067783 -0.000511 -0.087295 0.280858 5.446101 7 H 0.388521 -0.044675 0.002808 -0.000006 0.002752 -0.041808 8 H -0.038979 0.402971 -0.042403 -0.000020 0.000174 0.001416 9 H 0.001416 0.000174 -0.000020 -0.042403 0.402971 -0.038979 10 H -0.039930 0.002694 0.000091 -0.000110 -0.049577 0.392928 11 H -0.041809 0.002752 -0.000006 0.002808 -0.044674 0.388521 12 H 0.392928 -0.049577 -0.000110 0.000091 0.002694 -0.039931 13 H 0.002599 -0.050158 0.396653 0.000097 0.000075 -0.000078 14 H -0.001836 -0.055332 0.400840 -0.000051 0.000177 0.000077 15 H 0.000077 0.000177 -0.000051 0.400840 -0.055332 -0.001836 16 H -0.000078 0.000075 0.000097 0.396653 -0.050158 0.002599 7 8 9 10 11 12 1 C 0.388521 -0.038979 0.001416 -0.039930 -0.041809 0.392928 2 C -0.044675 0.402971 0.000174 0.002694 0.002752 -0.049577 3 C 0.002808 -0.042403 -0.000020 0.000091 -0.000006 -0.000110 4 C -0.000006 -0.000020 -0.042403 -0.000110 0.002808 0.000091 5 C 0.002752 0.000174 0.402971 -0.049577 -0.044674 0.002694 6 C -0.041808 0.001416 -0.038979 0.392928 0.388521 -0.039931 7 H 0.502761 -0.002144 -0.000008 0.001927 -0.003595 -0.024610 8 H -0.002144 0.459119 0.000070 -0.000032 -0.000008 0.002174 9 H -0.000008 0.000070 0.459119 0.002174 -0.002144 -0.000032 10 H 0.001927 -0.000032 0.002174 0.492377 -0.024610 -0.004867 11 H -0.003595 -0.000008 -0.002144 -0.024610 0.502761 0.001927 12 H -0.024610 0.002174 -0.000032 -0.004867 0.001927 0.492377 13 H -0.000057 -0.002205 0.000001 0.000001 0.000001 0.000027 14 H 0.000035 0.002336 0.000005 -0.000007 -0.000001 0.001773 15 H -0.000001 0.000005 0.002336 0.001773 0.000035 -0.000007 16 H 0.000001 0.000001 -0.002205 0.000027 -0.000057 0.000001 13 14 15 16 1 C 0.002599 -0.001836 0.000077 -0.000078 2 C -0.050158 -0.055332 0.000177 0.000075 3 C 0.396653 0.400840 -0.000051 0.000097 4 C 0.000097 -0.000051 0.400840 0.396653 5 C 0.000075 0.000177 -0.055332 -0.050158 6 C -0.000078 0.000077 -0.001836 0.002599 7 H -0.000057 0.000035 -0.000001 0.000001 8 H -0.002205 0.002336 0.000005 0.000001 9 H 0.000001 0.000005 0.002336 -0.002205 10 H 0.000001 -0.000007 0.001773 0.000027 11 H 0.000001 -0.000001 0.000035 -0.000057 12 H 0.000027 0.001773 -0.000007 0.000001 13 H 0.468588 -0.022256 -0.000006 -0.000004 14 H -0.022256 0.475512 0.000394 -0.000006 15 H -0.000006 0.000394 0.475512 -0.022256 16 H -0.000004 -0.000006 -0.022256 0.468588 Mulliken atomic charges: 1 1 C -0.453065 2 C -0.214353 3 C -0.398414 4 C -0.398414 5 C -0.214353 6 C -0.453064 7 H 0.218099 8 H 0.217527 9 H 0.217527 10 H 0.225141 11 H 0.218099 12 H 0.225142 13 H 0.206723 14 H 0.198341 15 H 0.198341 16 H 0.206723 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009824 2 C 0.003174 3 C 0.006650 4 C 0.006650 5 C 0.003174 6 C -0.009824 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.990840 2 C -0.458853 3 C -0.860697 4 C -0.860697 5 C -0.458853 6 C -0.990840 7 H 0.496440 8 H 0.466179 9 H 0.466179 10 H 0.433489 11 H 0.496440 12 H 0.433489 13 H 0.567388 14 H 0.346894 15 H 0.346894 16 H 0.567388 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060911 2 C 0.007326 3 C 0.053585 4 C 0.053585 5 C 0.007326 6 C -0.060911 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.2791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3021 Y= 0.0000 Z= -0.0761 Tot= 0.3115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0528 YY= -42.9557 ZZ= -36.4227 XY= 0.0000 XZ= -0.6034 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7576 YY= -4.1453 ZZ= 2.3877 XY= 0.0000 XZ= -0.6034 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0774 YYY= 0.0000 ZZZ= -0.5872 XYY= -2.4837 XXY= 0.0000 XXZ= -1.0227 XZZ= -0.3796 YZZ= 0.0000 YYZ= -3.5801 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.5915 YYYY= -538.0072 ZZZZ= -92.4015 XXXY= 0.0000 XXXZ= -1.9353 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8703 ZZZY= 0.0000 XXYY= -122.4220 XXZZ= -67.2115 YYZZ= -92.4336 XXYZ= 0.0000 YYXZ= 2.0615 ZZXY= 0.0000 N-N= 2.233791669138D+02 E-N=-9.851474665735D+02 KE= 2.312816228426D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.097 0.000 31.155 -10.605 0.000 48.851 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643443 0.000211188 0.000183295 2 6 -0.000577501 0.000129645 -0.000108738 3 6 0.001479502 0.004001715 0.000003072 4 6 0.001480024 -0.004001582 0.000002718 5 6 -0.000577947 -0.000129669 -0.000108542 6 6 -0.000643459 -0.000211993 0.000184135 7 1 -0.000051976 -0.000049477 0.000080968 8 1 -0.000095791 -0.000287238 -0.000109882 9 1 -0.000095871 0.000287149 -0.000109886 10 1 -0.000103594 -0.000015214 0.000048509 11 1 -0.000051877 0.000049252 0.000080848 12 1 -0.000103602 0.000016262 0.000049831 13 1 -0.000159437 0.000591220 -0.000152093 14 1 0.000152197 0.000674238 0.000053932 15 1 0.000152233 -0.000674283 0.000053948 16 1 -0.000159459 -0.000591212 -0.000152115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001715 RMS 0.000914363 This type of calculation cannot be archived. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 12:16:39 2011.