Entering Link 1 = C:\G09W\l1.exe PID= 3256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %NoSave %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Boat-Chair\I RC\Boat\Boat_ts_631G_IRC_150.chk -------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rb3lyp/6-31g geom=connectivity -------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=3,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=150,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ---------------- Boat_TS_631G_IRC ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.61867 1.54725 0.17666 C -0.61867 1.29125 -0.41478 C -1.59116 0.48783 0.181 C -0.61867 -1.54725 0.17666 C 0.61867 -1.29125 -0.41478 C 1.59116 -0.48783 0.181 H 1.36409 2.13444 -0.35159 H -0.70519 1.46705 -1.48756 H 0.70519 -1.46705 -1.48756 H 1.65779 -0.44297 1.2645 H 2.5189 -0.27611 -0.34241 H 0.69871 1.57588 1.2598 H -2.5189 0.27611 -0.34241 H -1.65779 0.44297 1.2645 H -0.69871 -1.57588 1.2598 H -1.36409 -2.13444 -0.35159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618674 1.547250 0.176660 2 6 0 -0.618674 1.291253 -0.414780 3 6 0 -1.591162 0.487825 0.180996 4 6 0 -0.618674 -1.547250 0.176660 5 6 0 0.618674 -1.291253 -0.414780 6 6 0 1.591162 -0.487825 0.180996 7 1 0 1.364094 2.134439 -0.351587 8 1 0 -0.705185 1.467046 -1.487561 9 1 0 0.705185 -1.467046 -1.487561 10 1 0 1.657786 -0.442970 1.264504 11 1 0 2.518897 -0.276111 -0.342414 12 1 0 0.698714 1.575875 1.259803 13 1 0 -2.518897 0.276111 -0.342414 14 1 0 -1.657786 0.442970 1.264504 15 1 0 -0.698714 -1.575875 1.259803 16 1 0 -1.364094 -2.134439 -0.351587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395122 0.000000 3 C 2.450668 1.395055 0.000000 4 C 3.332711 2.899466 2.255500 0.000000 5 C 2.899466 2.863628 2.898869 1.395122 0.000000 6 C 2.255500 2.898869 3.328525 2.450668 1.395055 7 H 1.086042 2.155534 3.424693 4.214884 3.506424 8 H 2.128066 1.090526 2.127889 3.444285 3.242171 9 H 3.444285 3.242171 3.446565 2.128066 1.090526 10 H 2.494821 3.318101 3.549089 2.754108 2.149263 11 H 2.684200 3.508022 4.213092 3.424848 2.155597 12 H 1.086473 2.149593 2.755215 3.558457 3.321304 13 H 3.424848 2.155597 1.086035 2.684200 3.508022 14 H 2.754108 2.149263 1.086481 2.494821 3.318101 15 H 3.558457 3.321304 2.493821 1.086473 2.149593 16 H 4.214884 3.506424 2.685419 1.086042 2.155534 6 7 8 9 10 6 C 0.000000 7 H 2.685419 0.000000 8 H 3.446565 2.453114 0.000000 9 H 2.127889 3.833444 3.255463 0.000000 10 H 1.086481 3.056312 4.099470 3.087077 0.000000 11 H 1.086035 2.672902 3.839878 2.453414 1.830721 12 H 2.493821 1.830656 3.087197 4.099685 2.235079 13 H 4.213092 4.304775 2.453414 3.839878 4.532543 14 H 3.549089 3.821593 3.087077 4.099470 3.431896 15 H 2.755215 4.540725 4.099685 3.087197 2.614687 16 H 3.424693 5.066195 3.833444 2.453114 3.821593 11 12 13 14 15 11 H 0.000000 12 H 3.051232 0.000000 13 H 5.067970 3.822238 0.000000 14 H 4.532543 2.614687 1.830721 0.000000 15 H 3.822238 3.447656 3.051232 2.235079 0.000000 16 H 4.304775 4.540725 2.672902 3.056312 1.830656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.4075769 3.4889502 2.2415475 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9175709789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492908966 A.U. after 12 cycles Convg = 0.7455D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+02 8.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D+01 7.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-01 6.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-05 2.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-08 2.90D-05. 19 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-11 9.95D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.96D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18084 -10.18082 -10.18080 -10.18079 -10.17134 Alpha occ. eigenvalues -- -10.17126 -0.79725 -0.76189 -0.68535 -0.64338 Alpha occ. eigenvalues -- -0.56377 -0.52891 -0.47848 -0.45353 -0.43832 Alpha occ. eigenvalues -- -0.40456 -0.38169 -0.36637 -0.35825 -0.33952 Alpha occ. eigenvalues -- -0.33584 -0.22211 -0.21698 Alpha virt. eigenvalues -- 0.00082 0.00738 0.09642 0.11573 0.12809 Alpha virt. eigenvalues -- 0.13153 0.13926 0.17650 0.18758 0.18865 Alpha virt. eigenvalues -- 0.19426 0.23114 0.23349 0.27300 0.33318 Alpha virt. eigenvalues -- 0.36053 0.40868 0.50316 0.52142 0.55821 Alpha virt. eigenvalues -- 0.57276 0.57897 0.60090 0.63291 0.63954 Alpha virt. eigenvalues -- 0.66452 0.67484 0.69148 0.72063 0.72493 Alpha virt. eigenvalues -- 0.81024 0.81037 0.85729 0.87397 0.87399 Alpha virt. eigenvalues -- 0.90612 0.92074 0.95491 0.95507 0.97083 Alpha virt. eigenvalues -- 0.97690 0.99733 1.00953 1.08897 1.11827 Alpha virt. eigenvalues -- 1.15931 1.25764 1.34761 1.45800 1.67405 Alpha virt. eigenvalues -- 1.77615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074855 0.537795 -0.049752 -0.019620 -0.022349 0.107791 2 C 0.537795 4.799275 0.538019 -0.022349 -0.045339 -0.022507 3 C -0.049752 0.538019 5.074597 0.107791 -0.022507 -0.019640 4 C -0.019620 -0.022349 0.107791 5.074855 0.537795 -0.049752 5 C -0.022349 -0.045339 -0.022507 0.537795 4.799275 0.538019 6 C 0.107791 -0.022507 -0.019640 -0.049752 0.538019 5.074597 7 H 0.364779 -0.026515 0.005104 0.000177 0.000280 -0.006639 8 H -0.051069 0.379420 -0.051079 0.000256 -0.000923 0.000269 9 H 0.000256 -0.000923 0.000269 -0.051069 0.379420 -0.051079 10 H -0.011919 -0.001247 0.000948 -0.008005 -0.041065 0.375180 11 H -0.006695 0.000287 0.000180 0.005105 -0.026499 0.364764 12 H 0.375168 -0.040972 -0.008022 0.000930 -0.001230 -0.011911 13 H 0.005105 -0.026499 0.364764 -0.006695 0.000287 0.000180 14 H -0.008005 -0.041065 0.375180 -0.011919 -0.001247 0.000948 15 H 0.000930 -0.001230 -0.011911 0.375168 -0.040972 -0.008022 16 H 0.000177 0.000280 -0.006639 0.364779 -0.026515 0.005104 7 8 9 10 11 12 1 C 0.364779 -0.051069 0.000256 -0.011919 -0.006695 0.375168 2 C -0.026515 0.379420 -0.000923 -0.001247 0.000287 -0.040972 3 C 0.005104 -0.051079 0.000269 0.000948 0.000180 -0.008022 4 C 0.000177 0.000256 -0.051069 -0.008005 0.005105 0.000930 5 C 0.000280 -0.000923 0.379420 -0.041065 -0.026499 -0.001230 6 C -0.006639 0.000269 -0.051079 0.375180 0.364764 -0.011911 7 H 0.585542 -0.006784 0.000045 0.000705 -0.001349 -0.041678 8 H -0.006784 0.616143 -0.000242 -0.000039 0.000042 0.005327 9 H 0.000045 -0.000242 0.616143 0.005334 -0.006775 -0.000038 10 H 0.000705 -0.000039 0.005334 0.592027 -0.041668 -0.003624 11 H -0.001349 0.000042 -0.006775 -0.041668 0.585545 0.000697 12 H -0.041678 0.005327 -0.000038 -0.003624 0.000697 0.591838 13 H -0.000212 -0.006775 0.000042 -0.000007 -0.000001 -0.000001 14 H 0.000000 0.005334 -0.000039 -0.000106 -0.000007 0.004595 15 H -0.000007 -0.000038 0.005327 0.004595 -0.000001 -0.000106 16 H -0.000001 0.000045 -0.006784 0.000000 -0.000212 -0.000007 13 14 15 16 1 C 0.005105 -0.008005 0.000930 0.000177 2 C -0.026499 -0.041065 -0.001230 0.000280 3 C 0.364764 0.375180 -0.011911 -0.006639 4 C -0.006695 -0.011919 0.375168 0.364779 5 C 0.000287 -0.001247 -0.040972 -0.026515 6 C 0.000180 0.000948 -0.008022 0.005104 7 H -0.000212 0.000000 -0.000007 -0.000001 8 H -0.006775 0.005334 -0.000038 0.000045 9 H 0.000042 -0.000039 0.005327 -0.006784 10 H -0.000007 -0.000106 0.004595 0.000000 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004595 -0.000106 -0.000007 13 H 0.585545 -0.041668 0.000697 -0.001349 14 H -0.041668 0.592027 -0.003624 0.000705 15 H 0.000697 -0.003624 0.591838 -0.041678 16 H -0.001349 0.000705 -0.041678 0.585542 Mulliken atomic charges: 1 1 C -0.297448 2 C -0.026431 3 C -0.297301 4 C -0.297448 5 C -0.026431 6 C -0.297301 7 H 0.126551 8 H 0.110115 9 H 0.110115 10 H 0.128893 11 H 0.126587 12 H 0.129034 13 H 0.126587 14 H 0.128893 15 H 0.129034 16 H 0.126551 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041863 2 C 0.083684 3 C -0.041821 4 C -0.041863 5 C 0.083684 6 C -0.041821 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.060789 2 C -0.111351 3 C 0.061114 4 C 0.060789 5 C -0.111351 6 C 0.061114 7 H -0.002105 8 H 0.006760 9 H 0.006760 10 H -0.006677 11 H -0.002023 12 H -0.006506 13 H -0.002023 14 H -0.006677 15 H -0.006506 16 H -0.002105 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052177 2 C -0.104591 3 C 0.052414 4 C 0.052177 5 C -0.104591 6 C 0.052414 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): = 613.6163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0695 Tot= 0.0695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9473 YY= -41.3959 ZZ= -35.7458 XY= 2.7625 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0824 YY= -3.3663 ZZ= 2.2839 XY= 2.7625 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0653 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5862 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3393 XYZ= 0.4783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.5968 YYYY= -418.8741 ZZZZ= -95.4684 XXXY= 19.7772 XXXZ= 0.0000 YYYX= 29.6137 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.6777 XXZZ= -72.5385 YYZZ= -78.7997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8730 N-N= 2.239175709789D+02 E-N=-9.907076193725D+02 KE= 2.330404601033D+02 Exact polarizability: 79.796 3.500 74.262 0.000 0.000 54.760 Approx polarizability: 137.963 8.185 125.065 0.000 0.000 78.705 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002556 0.000004771 0.000000355 2 6 -0.000007345 0.000005613 -0.000004653 3 6 -0.000001718 -0.000000159 0.000003373 4 6 0.000002556 -0.000004771 0.000000355 5 6 0.000007345 -0.000005613 -0.000004653 6 6 0.000001718 0.000000159 0.000003373 7 1 -0.000003397 0.000006459 -0.000001405 8 1 -0.000002928 -0.000001240 0.000000027 9 1 0.000002928 0.000001240 0.000000027 10 1 0.000001613 0.000001600 0.000001615 11 1 0.000004781 0.000003308 -0.000002358 12 1 -0.000004282 0.000003988 0.000003046 13 1 -0.000004781 -0.000003308 -0.000002358 14 1 -0.000001613 -0.000001600 0.000001615 15 1 0.000004282 -0.000003988 0.000003046 16 1 0.000003397 -0.000006459 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007345 RMS 0.000003576 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 0.3003 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607752 1.566923 0.184338 2 6 0 -0.615994 1.292491 -0.406516 3 6 0 -1.582738 0.467003 0.189864 4 6 0 -0.629596 -1.527577 0.185555 5 6 0 0.621354 -1.290015 -0.406472 6 6 0 1.599586 -0.508647 0.188700 7 1 0 1.359426 2.145225 -0.344193 8 1 0 -0.705150 1.466847 -1.479318 9 1 0 0.705220 -1.467245 -1.479231 10 1 0 1.653306 -0.437376 1.271417 11 1 0 2.524278 -0.286338 -0.335032 12 1 0 0.700273 1.568865 1.266775 13 1 0 -2.513516 0.265884 -0.333223 14 1 0 -1.662266 0.448564 1.274163 15 1 0 -0.697155 -1.582885 1.269403 16 1 0 -1.368762 -2.123653 -0.342408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386353 0.000000 3 C 2.451144 1.404170 0.000000 4 C 3.332711 2.881582 2.210621 0.000000 5 C 2.917420 2.863628 2.881103 1.404210 0.000000 6 C 2.300380 2.916706 3.328525 2.451015 1.386255 7 H 1.085721 2.152516 3.428991 4.210262 3.514186 8 H 2.121669 1.090529 2.134484 3.426964 3.242052 9 H 3.461667 3.242293 3.429570 2.134687 1.090531 10 H 2.508414 3.310230 3.529822 2.753048 2.146446 11 H 2.716136 3.515554 4.208399 3.429082 2.152578 12 H 1.086386 2.146822 2.754265 3.539144 3.313485 13 H 3.420948 2.158676 1.086470 2.652317 3.500514 14 H 2.755255 2.152111 1.087368 2.481251 3.325975 15 H 3.577910 3.329125 2.480262 1.087359 2.152393 16 H 4.219529 3.498687 2.653413 1.086471 2.158615 6 7 8 9 10 6 C 0.000000 7 H 2.717478 0.000000 8 H 3.463621 2.451771 0.000000 9 H 2.121508 3.842686 3.255463 0.000000 10 H 1.086389 3.060456 4.093278 3.086351 0.000000 11 H 1.085713 2.696194 3.848669 2.452082 1.833599 12 H 2.507403 1.833546 3.086527 4.093720 2.221103 13 H 4.217808 4.304849 2.454798 3.831100 4.520160 14 H 3.568495 3.824704 3.087820 4.105666 3.431897 15 H 2.756252 4.553243 4.105654 3.087883 2.614739 16 H 3.420732 5.066195 3.824217 2.454514 3.818489 11 12 13 14 15 11 H 0.000000 12 H 3.055252 0.000000 13 H 5.067970 3.819188 0.000000 14 H 4.544969 2.614712 1.828029 0.000000 15 H 3.825295 3.447657 3.047216 2.249054 0.000000 16 H 4.304828 4.528252 2.649610 3.052171 1.827956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4075639 3.4883525 2.2412955 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9137059699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493342265 A.U. after 12 cycles Convg = 0.8588D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+02 8.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D+01 7.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-01 6.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-05 2.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-08 2.68D-05. 19 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-11 9.76D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.88D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002129001 0.004034616 0.000204982 2 6 0.000538283 0.000227773 -0.000197185 3 6 0.001892328 -0.004819946 0.000444188 4 6 -0.002560554 0.004517888 0.000458728 5 6 0.000530253 0.000262615 -0.000185846 6 6 0.001809350 -0.004183390 0.000209239 7 1 -0.000127617 0.000239334 -0.000008340 8 1 -0.000022971 0.000035107 0.000001821 9 1 0.000020383 -0.000044172 0.000003721 10 1 -0.000060150 0.000065040 -0.000267560 11 1 0.000105572 -0.000236182 -0.000008735 12 1 0.000005841 -0.000084495 -0.000266637 13 1 0.000095748 -0.000147343 0.000023245 14 1 -0.000090463 0.000115652 -0.000217415 15 1 0.000040541 -0.000147051 -0.000217953 16 1 -0.000047544 0.000164553 0.000023746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819946 RMS 0.001422497 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 = 0.30024 NET REACTION COORDINATE UP TO THIS POINT = 0.30024 # 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 0.597602 1.585148 0.183871 2 6 0 -0.613328 1.293388 -0.406762 3 6 0 -1.573696 0.444741 0.190570 4 6 0 -0.641153 -1.506503 0.186334 5 6 0 0.623851 -1.288537 -0.406657 6 6 0 1.607450 -0.527884 0.188248 7 1 0 1.353740 2.157186 -0.344691 8 1 0 -0.706002 1.468061 -1.479196 9 1 0 0.705882 -1.468968 -1.479008 10 1 0 1.649245 -0.431936 1.269214 11 1 0 2.529960 -0.297836 -0.335568 12 1 0 0.701784 1.562354 1.264639 13 1 0 -2.508142 0.256345 -0.331970 14 1 0 -1.666715 0.453750 1.274609 15 1 0 -0.695719 -1.589702 1.269831 16 1 0 -1.372684 -2.113459 -0.341109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378521 0.000000 3 C 2.452571 1.413971 0.000000 4 C 3.330589 2.862154 2.162638 0.000000 5 C 2.933850 2.863032 2.861843 1.413995 0.000000 6 C 2.341946 2.933073 3.326513 2.452328 1.378394 7 H 1.085518 2.149268 3.433490 4.205258 3.522724 8 H 2.116337 1.090511 2.142007 3.409725 3.243098 9 H 3.479154 3.243553 3.412660 2.142260 1.090515 10 H 2.520427 3.302253 3.509898 2.751953 2.143301 11 H 2.747627 3.523822 4.203360 3.433542 2.149370 12 H 1.086017 2.143698 2.753269 3.519105 3.305584 13 H 3.417229 2.161336 1.087074 2.619527 3.493082 14 H 2.756248 2.154443 1.088060 2.465504 3.333004 15 H 3.596062 3.336160 2.464672 1.088056 2.154664 16 H 4.223426 3.491066 2.620587 1.087074 2.161237 6 7 8 9 10 6 C 0.000000 7 H 2.749180 0.000000 8 H 3.480837 2.450414 0.000000 9 H 2.116177 3.854268 3.258766 0.000000 10 H 1.086020 3.065219 4.087901 3.085141 0.000000 11 H 1.085510 2.722262 3.859757 2.450768 1.835474 12 H 2.519512 1.835433 3.085350 4.088585 2.207917 13 H 4.221817 4.304357 2.456032 3.823919 4.507925 14 H 3.586634 3.827137 3.087918 4.111991 3.432210 15 H 2.757148 4.565757 4.111833 3.087909 2.615202 16 H 3.416938 5.066736 3.816673 2.455733 3.814803 11 12 13 14 15 11 H 0.000000 12 H 3.059934 0.000000 13 H 5.068491 3.815553 0.000000 14 H 4.557372 2.615128 1.824298 0.000000 15 H 3.827693 3.447971 3.042784 2.262422 0.000000 16 H 4.304318 4.515911 2.627798 3.047551 1.824207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4075350 3.4907921 2.2422059 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9461154061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494625940 A.U. after 12 cycles Convg = 0.9997D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D+02 7.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D+01 7.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-01 6.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-05 1.95D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-08 2.58D-05. 18 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-11 9.34D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-15 1.62D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004093873 0.007579831 0.000105785 2 6 0.001038207 0.000294848 -0.000239656 3 6 0.003918209 -0.009628903 0.000566752 4 6 -0.005028116 0.009135797 0.000610046 5 6 0.000912835 0.000595435 -0.000219941 6 6 0.003359059 -0.007924670 0.000111076 7 1 -0.000225877 0.000466496 -0.000011342 8 1 -0.000046625 0.000067854 0.000008494 9 1 0.000027344 -0.000090069 0.000012512 10 1 -0.000123320 0.000153513 -0.000281985 11 1 0.000219058 -0.000460656 -0.000011779 12 1 0.000040009 -0.000195186 -0.000279941 13 1 0.000218806 -0.000324582 0.000052481 14 1 -0.000150918 0.000183363 -0.000236432 15 1 0.000051042 -0.000232453 -0.000239881 16 1 -0.000115840 0.000379385 0.000053813 ------------------------------------------------------------------- Cartesian Forces: Max 0.009628903 RMS 0.002774923 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 = 0.30015 NET REACTION COORDINATE UP TO THIS POINT = 0.60039 # 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 0.587993 1.602542 0.183534 2 6 0 -0.610733 1.294000 -0.407115 3 6 0 -1.564250 0.421894 0.191300 4 6 0 -0.652993 -1.484693 0.187166 5 6 0 0.626025 -1.286962 -0.406950 6 6 0 1.615030 -0.546257 0.187916 7 1 0 1.347453 2.170112 -0.344875 8 1 0 -0.707372 1.469961 -1.478961 9 1 0 0.706591 -1.471528 -1.478681 10 1 0 1.645646 -0.426920 1.266660 11 1 0 2.536067 -0.310639 -0.335795 12 1 0 0.703379 1.556305 1.262146 13 1 0 -2.502378 0.246740 -0.330706 14 1 0 -1.670927 0.458441 1.274293 15 1 0 -0.694657 -1.595932 1.269510 16 1 0 -1.376572 -2.102763 -0.339789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371499 0.000000 3 C 2.454820 1.424031 0.000000 4 C 3.327323 2.841846 2.113169 0.000000 5 C 2.949466 2.861981 2.841724 1.424064 0.000000 6 C 2.381630 2.948666 3.323425 2.454504 1.371364 7 H 1.085417 2.146145 3.438279 4.200291 3.532092 8 H 2.111738 1.090484 2.149990 3.392480 3.244655 9 H 3.496703 3.245265 3.395674 2.150277 1.090488 10 H 2.531897 3.294591 3.490031 2.750987 2.140156 11 H 2.779380 3.533030 4.198456 3.438312 2.146283 12 H 1.085751 2.140590 2.752406 3.498999 3.297883 13 H 3.413654 2.163541 1.087774 2.585784 3.484962 14 H 2.757071 2.156224 1.088848 2.448225 3.339012 15 H 3.613139 3.342128 2.447519 1.088842 2.156428 16 H 4.226425 3.482677 2.586730 1.087777 2.163431 6 7 8 9 10 6 C 0.000000 7 H 2.781029 0.000000 8 H 3.498167 2.449218 0.000000 9 H 2.111619 3.867527 3.263687 0.000000 10 H 1.085756 3.070917 4.083293 3.083817 0.000000 11 H 1.085402 2.750820 3.872630 2.449660 1.836908 12 H 2.530978 1.836874 3.084046 4.084106 2.195693 13 H 4.225028 4.303575 2.456991 3.816775 4.495719 14 H 3.603768 3.829117 3.087397 4.117796 3.432721 15 H 2.757955 4.578159 4.117518 3.087317 2.616030 16 H 3.413336 5.067326 3.809187 2.456645 3.810895 11 12 13 14 15 11 H 0.000000 12 H 3.065557 0.000000 13 H 5.069183 3.811694 0.000000 14 H 4.569755 2.615871 1.819932 0.000000 15 H 3.829694 3.448356 3.037102 2.274549 0.000000 16 H 4.303541 4.503462 2.605319 3.041656 1.819815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4076130 3.4944628 2.2435849 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0004296991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496705279 A.U. after 12 cycles Convg = 0.9798D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D+02 7.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D+01 7.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-02 6.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-08 2.49D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-11 8.82D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.39D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 68.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005652308 0.010479299 0.000076865 2 6 0.001443733 0.000213622 -0.000329426 3 6 0.005962969 -0.014272088 0.000675882 4 6 -0.007372301 0.013673181 0.000749887 5 6 0.001108346 0.000949465 -0.000298898 6 6 0.004663283 -0.010967823 0.000081824 7 1 -0.000353844 0.000723495 0.000000526 8 1 -0.000094520 0.000124033 0.000019898 9 1 0.000039512 -0.000165321 0.000025492 10 1 -0.000156563 0.000212063 -0.000310598 11 1 0.000340775 -0.000720537 -0.000001596 12 1 0.000063976 -0.000263599 -0.000309394 13 1 0.000335126 -0.000494794 0.000074668 14 1 -0.000195602 0.000211902 -0.000265463 15 1 0.000044763 -0.000282823 -0.000267292 16 1 -0.000177347 0.000579926 0.000077626 ------------------------------------------------------------------- Cartesian Forces: Max 0.014272088 RMS 0.004011874 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 = 0.30017 NET REACTION COORDINATE UP TO THIS POINT = 0.90057 # 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 0.578909 1.619147 0.183325 2 6 0 -0.608290 1.294249 -0.407550 3 6 0 -1.554371 0.398525 0.192019 4 6 0 -0.664997 -1.462210 0.188010 5 6 0 0.627804 -1.285278 -0.407326 6 6 0 1.622349 -0.563750 0.187714 7 1 0 1.340362 2.184337 -0.344712 8 1 0 -0.709404 1.472492 -1.478574 9 1 0 0.707307 -1.474943 -1.478211 10 1 0 1.642679 -0.422454 1.263855 11 1 0 2.542702 -0.324927 -0.335684 12 1 0 0.704951 1.551002 1.259384 13 1 0 -2.496114 0.236806 -0.329473 14 1 0 -1.674714 0.462233 1.273208 15 1 0 -0.694055 -1.601225 1.268438 16 1 0 -1.380427 -2.091475 -0.338476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365333 0.000000 3 C 2.457820 1.434181 0.000000 4 C 3.322963 2.820634 2.062362 0.000000 5 C 2.964278 2.860400 2.820690 1.434246 0.000000 6 C 2.419468 2.963486 3.319268 2.457474 1.365209 7 H 1.085390 2.143234 3.443354 4.195541 3.542582 8 H 2.107882 1.090453 2.158299 3.375196 3.246690 9 H 3.514340 3.247390 3.378571 2.158628 1.090454 10 H 2.543086 3.287480 3.470442 2.750255 2.137120 11 H 2.811633 3.543396 4.193789 3.443400 2.143419 12 H 1.085557 2.137567 2.751728 3.479087 3.290647 13 H 3.410219 2.165216 1.088571 2.550967 3.475869 14 H 2.757737 2.157420 1.089730 2.429128 3.343587 15 H 3.628871 3.346650 2.428543 1.089722 2.157619 16 H 4.228474 3.473341 2.551820 1.088578 2.165106 6 7 8 9 10 6 C 0.000000 7 H 2.813357 0.000000 8 H 3.515661 2.448246 0.000000 9 H 2.107814 3.882771 3.270237 0.000000 10 H 1.085567 3.078026 4.079710 3.082463 0.000000 11 H 1.085372 2.782465 3.887559 2.448792 1.837955 12 H 2.542100 1.837930 3.082691 4.080537 2.184922 13 H 4.227305 4.302518 2.457577 3.809409 4.483629 14 H 3.619608 3.830665 3.086220 4.122740 3.433344 15 H 2.758631 4.590380 4.122384 3.086073 2.617221 16 H 3.409909 5.068067 3.801573 2.457182 3.806871 11 12 13 14 15 11 H 0.000000 12 H 3.072570 0.000000 13 H 5.070035 3.807676 0.000000 14 H 4.582003 2.616947 1.814966 0.000000 15 H 3.831285 3.448744 3.029702 2.284638 0.000000 16 H 4.302516 4.491058 2.581809 3.034066 1.814835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4079459 3.4993257 2.2454441 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0795656284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499497038 A.U. after 12 cycles Convg = 0.8712D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D+01 7.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-02 5.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-08 2.38D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 1.38D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 67.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006825710 0.012735816 0.000094713 2 6 0.001729533 -0.000028597 -0.000434629 3 6 0.007910414 -0.018454625 0.000753964 4 6 -0.009421966 0.017828123 0.000860535 5 6 0.001091772 0.001320726 -0.000393071 6 6 0.005708448 -0.013309139 0.000103669 7 1 -0.000501643 0.001003524 0.000024147 8 1 -0.000163179 0.000190975 0.000036982 9 1 0.000045287 -0.000260475 0.000043237 10 1 -0.000158272 0.000242807 -0.000337221 11 1 0.000467553 -0.001011259 0.000020647 12 1 0.000086794 -0.000291604 -0.000336369 13 1 0.000458183 -0.000662643 0.000089767 14 1 -0.000214657 0.000196446 -0.000310685 15 1 0.000020012 -0.000283513 -0.000310954 16 1 -0.000232570 0.000783437 0.000095266 ------------------------------------------------------------------- Cartesian Forces: Max 0.018454625 RMS 0.005083896 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 = 0.30018 NET REACTION COORDINATE UP TO THIS POINT = 1.20075 # 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 0.570295 1.635075 0.183235 2 6 0 -0.606027 1.294088 -0.408044 3 6 0 -1.544074 0.374796 0.192703 4 6 0 -0.677039 -1.439193 0.188836 5 6 0 0.629124 -1.283463 -0.407760 6 6 0 1.629442 -0.580465 0.187639 7 1 0 1.332348 2.200072 -0.344197 8 1 0 -0.712158 1.475554 -1.478007 9 1 0 0.707921 -1.479183 -1.477569 10 1 0 1.640440 -0.418584 1.260884 11 1 0 2.549943 -0.340919 -0.335224 12 1 0 0.706529 1.546560 1.256434 13 1 0 -2.489256 0.226374 -0.328329 14 1 0 -1.677949 0.464921 1.271378 15 1 0 -0.693985 -1.605334 1.266642 16 1 0 -1.384319 -2.079431 -0.337228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360006 0.000000 3 C 2.461494 1.444275 0.000000 4 C 3.317679 2.798595 2.010552 0.000000 5 C 2.978354 2.858210 2.798779 1.444383 0.000000 6 C 2.455693 2.977601 3.314175 2.461153 1.359905 7 H 1.085417 2.140602 3.448724 4.191183 3.554374 8 H 2.104723 1.090419 2.166801 3.357879 3.249098 9 H 3.532112 3.249827 3.361329 2.167169 1.090416 10 H 2.554222 3.281034 3.451318 2.749844 2.134280 11 H 2.844706 3.555094 4.189502 3.448806 2.140840 12 H 1.085426 2.134720 2.751322 3.459588 3.283986 13 H 3.406903 2.166315 1.089436 2.515095 3.465575 14 H 2.758245 2.158007 1.090681 2.408187 3.346481 15 H 3.643133 3.349471 2.407677 1.090667 2.158203 16 H 4.229533 3.462858 2.515865 1.089446 2.166216 6 7 8 9 10 6 C 0.000000 7 H 2.846490 0.000000 8 H 3.533367 2.447540 0.000000 9 H 2.104712 3.900174 3.278276 0.000000 10 H 1.085441 3.086838 4.077254 3.081167 0.000000 11 H 1.085398 2.817668 3.904719 2.448192 1.838692 12 H 2.553102 1.838681 3.081377 4.077977 2.175776 13 H 4.228580 4.301208 2.457700 3.801529 4.471684 14 H 3.634028 3.831803 3.084356 4.126576 3.434006 15 H 2.759152 4.602384 4.126172 3.084145 2.618769 16 H 3.406632 5.068971 3.793559 2.457264 3.802834 11 12 13 14 15 11 H 0.000000 12 H 3.081254 0.000000 13 H 5.071035 3.803604 0.000000 14 H 4.594085 2.618378 1.809471 0.000000 15 H 3.832465 3.449055 3.020278 2.292196 0.000000 16 H 4.301261 4.478752 2.556892 3.024493 1.809345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4086942 3.5051147 2.2477100 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1850687157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502892624 A.U. after 13 cycles Convg = 0.7462D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D+01 6.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D+01 6.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-02 5.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-08 2.24D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-15 1.28D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 66.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007649131 0.014396410 0.000149955 2 6 0.001885505 -0.000420759 -0.000530246 3 6 0.009650627 -0.021906740 0.000788005 4 6 -0.011023528 0.021337637 0.000922465 5 6 0.000862688 0.001701455 -0.000479578 6 6 0.006498721 -0.015001946 0.000165699 7 1 -0.000664819 0.001295936 0.000056732 8 1 -0.000247990 0.000257778 0.000059735 9 1 0.000039929 -0.000365291 0.000065875 10 1 -0.000129523 0.000246659 -0.000359738 11 1 0.000593573 -0.001322453 0.000052162 12 1 0.000108369 -0.000279447 -0.000360082 13 1 0.000582911 -0.000824695 0.000095237 14 1 -0.000203768 0.000135221 -0.000366333 15 1 -0.000021299 -0.000232320 -0.000363679 16 1 -0.000282262 0.000982556 0.000103791 ------------------------------------------------------------------- Cartesian Forces: Max 0.021906740 RMS 0.005950676 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 = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 1.50094 # 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 0.562062 1.650471 0.183257 2 6 0 -0.603953 1.293481 -0.408573 3 6 0 -1.533398 0.350883 0.193334 4 6 0 -0.688986 -1.415805 0.189620 5 6 0 0.629945 -1.281489 -0.408231 6 6 0 1.636356 -0.596557 0.187683 7 1 0 1.323273 2.217503 -0.343334 8 1 0 -0.715678 1.479039 -1.477230 9 1 0 0.708333 -1.484212 -1.476726 10 1 0 1.638997 -0.415323 1.257804 11 1 0 2.557836 -0.358831 -0.334417 12 1 0 0.708148 1.543058 1.253349 13 1 0 -2.481759 0.215349 -0.327321 14 1 0 -1.680515 0.466351 1.268861 15 1 0 -0.694475 -1.608095 1.264179 16 1 0 -1.388283 -2.066547 -0.336095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355468 0.000000 3 C 2.465761 1.454183 0.000000 4 C 3.311677 2.775841 1.958119 0.000000 5 C 2.991797 2.855341 2.776070 1.454319 0.000000 6 C 2.490635 2.991113 3.308325 2.465439 1.355400 7 H 1.085480 2.138288 3.454396 4.187380 3.567612 8 H 2.102195 1.090386 2.175358 3.340542 3.251764 9 H 3.550095 3.252480 3.343953 2.175749 1.090377 10 H 2.565531 3.275309 3.432821 2.749816 2.131690 11 H 2.878957 3.568270 4.185739 3.454514 2.138577 12 H 1.085347 2.132108 2.751262 3.440694 3.277961 13 H 3.403690 2.166823 1.090339 2.478291 3.453950 14 H 2.758591 2.157988 1.091666 2.385456 3.347507 15 H 3.655889 3.350438 2.384972 1.091642 2.158174 16 H 4.229633 3.451118 2.478976 1.090347 2.166741 6 7 8 9 10 6 C 0.000000 7 H 2.880788 0.000000 8 H 3.551352 2.447115 0.000000 9 H 2.102240 3.919876 3.287653 0.000000 10 H 1.085363 3.097596 4.075968 3.079986 0.000000 11 H 1.085462 2.856873 3.924243 2.447860 1.839191 12 H 2.564210 1.839199 3.080170 4.076478 2.168354 13 H 4.228864 4.299668 2.457283 3.792931 4.459933 14 H 3.646966 3.832551 3.081795 4.129108 3.434623 15 H 2.759498 4.614174 4.128700 3.081521 2.620656 16 H 3.403477 5.070077 3.784940 2.456817 3.798879 11 12 13 14 15 11 H 0.000000 12 H 3.091849 0.000000 13 H 5.072204 3.799584 0.000000 14 H 4.605980 2.620163 1.803549 0.000000 15 H 3.833236 3.449237 3.008688 2.296872 0.000000 16 H 4.299786 4.466611 2.530379 3.012782 1.803447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4100394 3.5114426 2.2502663 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3177213583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506761420 A.U. after 13 cycles Convg = 0.7941D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D+01 5.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D+01 6.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-02 5.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-08 2.24D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 1.18D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 65.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008180346 0.015526076 0.000228783 2 6 0.001924139 -0.000928759 -0.000597664 3 6 0.011060392 -0.024383432 0.000772176 4 6 -0.012057225 0.023958523 0.000923701 5 6 0.000461522 0.002078804 -0.000543319 6 6 0.007045062 -0.016129803 0.000251699 7 1 -0.000837727 0.001586524 0.000094973 8 1 -0.000342322 0.000315539 0.000087456 9 1 0.000021788 -0.000469896 0.000092681 10 1 -0.000074850 0.000227689 -0.000376100 11 1 0.000711016 -0.001640468 0.000089400 12 1 0.000128931 -0.000231784 -0.000378423 13 1 0.000699483 -0.000969201 0.000091147 14 1 -0.000164296 0.000036277 -0.000422577 15 1 -0.000072926 -0.000138534 -0.000416436 16 1 -0.000322640 0.001162445 0.000102503 ------------------------------------------------------------------- Cartesian Forces: Max 0.024383432 RMS 0.006576435 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 = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 1.80115 # 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 0.554087 1.665521 0.183382 2 6 0 -0.602065 1.292401 -0.409115 3 6 0 -1.522403 0.326991 0.193896 4 6 0 -0.700698 -1.392224 0.190335 5 6 0 0.630253 -1.279329 -0.408720 6 6 0 1.643151 -0.612231 0.187836 7 1 0 1.312961 2.236834 -0.342125 8 1 0 -0.720010 1.482848 -1.476210 9 1 0 0.708456 -1.490004 -1.475652 10 1 0 1.638405 -0.412667 1.254642 11 1 0 2.566422 -0.378920 -0.333268 12 1 0 0.709845 1.540558 1.250160 13 1 0 -2.473628 0.203730 -0.326483 14 1 0 -1.682326 0.466449 1.265741 15 1 0 -0.695512 -1.609443 1.261128 16 1 0 -1.392307 -2.052830 -0.335118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351650 0.000000 3 C 2.470543 1.463783 0.000000 4 C 3.305198 2.752504 1.905494 0.000000 5 C 3.004750 2.851736 2.752696 1.463914 0.000000 6 C 2.524725 3.004158 3.301955 2.470228 1.351614 7 H 1.085563 2.136297 3.460362 4.184304 3.582447 8 H 2.100223 1.090355 2.183826 3.323219 3.254592 9 H 3.568412 3.255264 3.326499 2.184214 1.090341 10 H 2.577248 3.270328 3.415111 2.750216 2.129377 11 H 2.914817 3.583068 4.182667 3.460495 2.136628 12 H 1.085308 2.129761 2.751611 3.422582 3.272610 13 H 3.400566 2.166744 1.091246 2.440789 3.440975 14 H 2.758771 2.157383 1.092646 2.361092 3.346577 15 H 3.667208 3.349498 2.360616 1.092615 2.157550 16 H 4.228880 3.438099 2.441378 1.091249 2.166673 6 7 8 9 10 6 C 0.000000 7 H 2.916686 0.000000 8 H 3.569725 2.446960 0.000000 9 H 2.100318 3.942035 3.298237 0.000000 10 H 1.085321 3.110536 4.075862 3.078956 0.000000 11 H 1.085548 2.900589 3.946281 2.447773 1.839514 12 H 2.575673 1.839545 3.079109 4.076072 2.162714 13 H 4.228260 4.297908 2.456256 3.783515 4.448451 14 H 3.658446 3.832916 3.078541 4.130228 3.435145 15 H 2.759661 4.625822 4.129877 3.078206 2.622877 16 H 3.400414 5.071464 3.775592 2.455768 3.795088 11 12 13 14 15 11 H 0.000000 12 H 3.104597 0.000000 13 H 5.073621 3.795709 0.000000 14 H 4.617720 2.622295 1.797320 0.000000 15 H 3.833601 3.449297 2.994963 2.298510 0.000000 16 H 4.298083 4.454726 2.502278 2.998937 1.797252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4121806 3.5177805 2.2529452 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4769783314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510952075 A.U. after 13 cycles Convg = 0.7468D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D+01 5.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D+01 6.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-02 4.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-08 2.20D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.24D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 63.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008479671 0.016191531 0.000318954 2 6 0.001869448 -0.001500191 -0.000627416 3 6 0.012007610 -0.025657717 0.000708106 4 6 -0.012434635 0.025464178 0.000860848 5 6 -0.000042819 0.002425762 -0.000577559 6 6 0.007363529 -0.016782253 0.000346625 7 1 -0.001014175 0.001858840 0.000135544 8 1 -0.000438221 0.000357771 0.000118681 9 1 -0.000008012 -0.000565466 0.000122270 10 1 -0.000000513 0.000190377 -0.000385643 11 1 0.000811186 -0.001949882 0.000128799 12 1 0.000147907 -0.000154628 -0.000390029 13 1 0.000795097 -0.001078618 0.000078859 14 1 -0.000103054 -0.000083570 -0.000468793 15 1 -0.000126149 -0.000019516 -0.000460741 16 1 -0.000347528 0.001303381 0.000091495 ------------------------------------------------------------------- Cartesian Forces: Max 0.025657717 RMS 0.006927348 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 = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 2.10135 # 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 0.546214 1.680460 0.183607 2 6 0 -0.600342 1.290828 -0.409653 3 6 0 -1.511175 0.303369 0.194381 4 6 0 -0.712032 -1.368657 0.190958 5 6 0 0.630058 -1.276963 -0.409216 6 6 0 1.649907 -0.627753 0.188092 7 1 0 1.301161 2.258340 -0.340568 8 1 0 -0.725202 1.486901 -1.474912 9 1 0 0.708219 -1.496562 -1.474319 10 1 0 1.638725 -0.410620 1.251399 11 1 0 2.575753 -0.401544 -0.331780 12 1 0 0.711651 1.539135 1.246875 13 1 0 -2.464910 0.191609 -0.325841 14 1 0 -1.683337 0.465235 1.262127 15 1 0 -0.697046 -1.609406 1.257577 16 1 0 -1.396339 -2.038363 -0.334344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348466 0.000000 3 C 2.475751 1.472938 0.000000 4 C 3.298538 2.728749 1.853190 0.000000 5 C 3.017420 2.847356 2.728857 1.473032 0.000000 6 C 2.558517 3.016931 3.295371 2.475420 1.348459 7 H 1.085657 2.134612 3.466600 4.182174 3.599092 8 H 2.098726 1.090327 2.192040 3.305981 3.257512 9 H 3.587260 3.258126 3.309081 2.192401 1.090310 10 H 2.589667 3.266104 3.398372 2.751077 2.127346 11 H 2.952862 3.599690 4.180517 3.466712 2.134967 12 H 1.085302 2.127690 2.752420 3.405450 3.267982 13 H 3.397512 2.166085 1.092123 2.402935 3.426731 14 H 2.758781 2.156230 1.093582 2.335379 3.343716 15 H 3.677271 3.346694 2.334931 1.093554 2.156368 16 H 4.227462 3.423857 2.403424 1.092119 2.166015 6 7 8 9 10 6 C 0.000000 7 H 2.954766 0.000000 8 H 3.588661 2.447039 0.000000 9 H 2.098860 3.966895 3.309946 0.000000 10 H 1.085308 3.125965 4.076948 3.078092 0.000000 11 H 1.085646 2.949516 3.971055 2.447885 1.839717 12 H 2.587808 1.839770 3.078214 4.076808 2.158942 13 H 4.226962 4.295916 2.454533 3.773284 4.437362 14 H 3.668609 3.832895 3.074606 4.129930 3.435597 15 H 2.759643 4.637495 4.129698 3.074209 2.625442 16 H 3.397407 5.073284 3.765476 2.454029 3.791535 11 12 13 14 15 11 H 0.000000 12 H 3.119818 0.000000 13 H 5.075446 3.792071 0.000000 14 H 4.629437 2.624778 1.790913 0.000000 15 H 3.833561 3.449326 2.979297 2.297156 0.000000 16 H 4.296126 4.443239 2.472790 2.983134 1.790874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153335 3.5233965 2.2555024 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6599958266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515292821 A.U. after 12 cycles Convg = 0.6322D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D+01 5.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+01 6.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-02 4.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-05 1.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-08 2.25D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-11 6.06D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 1.24D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 62.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008597816 0.016451900 0.000410559 2 6 0.001746799 -0.002063367 -0.000619913 3 6 0.012357664 -0.025520532 0.000602476 4 6 -0.012091527 0.025635757 0.000739494 5 6 -0.000566851 0.002699864 -0.000582396 6 6 0.007473150 -0.017038500 0.000438401 7 1 -0.001187152 0.002095159 0.000175201 8 1 -0.000526645 0.000380393 0.000151044 9 1 -0.000046259 -0.000644076 0.000152486 10 1 0.000086862 0.000137844 -0.000388234 11 1 0.000885181 -0.002234035 0.000167202 12 1 0.000163543 -0.000052993 -0.000393811 13 1 0.000855807 -0.001132821 0.000059937 14 1 -0.000031217 -0.000201233 -0.000495177 15 1 -0.000171197 0.000103231 -0.000488481 16 1 -0.000350341 0.001383409 0.000071212 ------------------------------------------------------------------- Cartesian Forces: Max 0.025635757 RMS 0.006971028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0017702719 Current lowest Hessian eigenvalue = 0.0001655673 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 = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 2.40155 # 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 0.538240 1.695602 0.183937 2 6 0 -0.598758 1.288753 -0.410178 3 6 0 -1.499835 0.280350 0.194776 4 6 0 -0.722812 -1.345387 0.191469 5 6 0 0.629385 -1.274386 -0.409716 6 6 0 1.656739 -0.643480 0.188447 7 1 0 1.287502 2.282434 -0.338649 8 1 0 -0.731323 1.491144 -1.473298 9 1 0 0.707558 -1.503925 -1.472694 10 1 0 1.640051 -0.409231 1.248054 11 1 0 2.585917 -0.427250 -0.329941 12 1 0 0.713592 1.538941 1.243482 13 1 0 -2.455694 0.179175 -0.325427 14 1 0 -1.683556 0.462839 1.258139 15 1 0 -0.698992 -1.608093 1.253627 16 1 0 -1.400284 -2.023314 -0.333828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345832 0.000000 3 C 2.481291 1.481481 0.000000 4 C 3.292099 2.704821 1.801886 0.000000 5 C 3.030109 2.842186 2.704846 1.481519 0.000000 6 C 2.592752 3.029711 3.288991 2.480916 1.345845 7 H 1.085754 2.133189 3.473058 4.181324 3.617892 8 H 2.097622 1.090302 2.199796 3.288985 3.260504 9 H 3.606947 3.261051 3.291910 2.200120 1.090285 10 H 2.603201 3.262691 3.382868 2.752431 2.125591 11 H 2.993919 3.618461 4.179640 3.473115 2.133547 12 H 1.085324 2.125900 2.753742 3.389592 3.264194 13 H 3.394501 2.164845 1.092938 2.365237 3.411401 14 H 2.758621 2.154577 1.094439 2.308786 3.339070 15 H 3.686377 3.342157 2.308405 1.094423 2.154682 16 H 4.225670 3.408527 2.365628 1.092928 2.164765 6 7 8 9 10 6 C 0.000000 7 H 2.995854 0.000000 8 H 3.608442 2.447288 0.000000 9 H 2.097785 3.994860 3.322772 0.000000 10 H 1.085318 3.144357 4.079288 3.077396 0.000000 11 H 1.085750 3.004720 3.998947 2.448131 1.839852 12 H 2.601074 1.839917 3.077492 4.078809 2.157249 13 H 4.225273 4.293645 2.452005 3.762341 4.426871 14 H 3.677738 3.832472 3.070001 4.128321 3.436128 15 H 2.759448 4.649484 4.128248 3.069537 2.628387 16 H 3.394423 5.075794 3.754639 2.451485 3.788304 11 12 13 14 15 11 H 0.000000 12 H 3.138019 0.000000 13 H 5.077953 3.788775 0.000000 14 H 4.641407 2.627648 1.784472 0.000000 15 H 3.833106 3.449539 2.962050 2.293065 0.000000 16 H 4.293860 4.432385 2.442317 2.965730 1.784442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4197367 3.5272330 2.2575700 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8599528910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519592986 A.U. after 12 cycles Convg = 0.7088D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D+01 5.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+01 6.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-02 4.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-08 2.35D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-11 6.07D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 1.21D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008568927 0.016352889 0.000494939 2 6 0.001574714 -0.002522108 -0.000584950 3 6 0.011983382 -0.023800855 0.000466229 4 6 -0.010986294 0.024270495 0.000574053 5 6 -0.001022381 0.002846097 -0.000563795 6 6 0.007393020 -0.016956393 0.000517632 7 1 -0.001348094 0.002276124 0.000210764 8 1 -0.000597416 0.000381528 0.000180936 9 1 -0.000088110 -0.000697970 0.000180259 10 1 0.000181731 0.000070399 -0.000383231 11 1 0.000923867 -0.002474113 0.000201930 12 1 0.000172502 0.000070053 -0.000388407 13 1 0.000867811 -0.001112474 0.000035754 14 1 0.000037940 -0.000291126 -0.000493660 15 1 -0.000198063 0.000206955 -0.000491277 16 1 -0.000325682 0.001380499 0.000042824 ------------------------------------------------------------------- Cartesian Forces: Max 0.024270495 RMS 0.006681307 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 = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 2.70174 # 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 0.529893 1.711378 0.184382 2 6 0 -0.597290 1.286197 -0.410696 3 6 0 -1.488570 0.258423 0.195073 4 6 0 -0.732791 -1.322848 0.191851 5 6 0 0.628277 -1.271613 -0.410225 6 6 0 1.663815 -0.659898 0.188911 7 1 0 1.271422 2.309756 -0.336343 8 1 0 -0.738466 1.495554 -1.471333 9 1 0 0.706408 -1.512182 -1.470742 10 1 0 1.642573 -0.408659 1.244569 11 1 0 2.597063 -0.456874 -0.327725 12 1 0 0.715667 1.540277 1.239960 13 1 0 -2.446124 0.166750 -0.325285 14 1 0 -1.683041 0.459515 1.253921 15 1 0 -0.701211 -1.605696 1.249406 16 1 0 -1.403992 -2.007974 -0.333641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343666 0.000000 3 C 2.487044 1.489179 0.000000 4 C 3.286480 2.681145 1.752607 0.000000 5 C 3.043267 2.836267 2.681126 1.489170 0.000000 6 C 2.628450 3.042929 3.283426 2.486611 1.343689 7 H 1.085852 2.131967 3.479644 4.182304 3.639409 8 H 2.096832 1.090281 2.206820 3.272553 3.263610 9 H 3.627938 3.264086 3.275349 2.207115 1.090264 10 H 2.618513 3.260280 3.369050 2.754326 2.124107 11 H 3.039204 3.639928 4.180594 3.479626 2.132305 12 H 1.085373 2.124401 2.755649 3.375507 3.261514 13 H 3.391506 2.163017 1.093657 2.328484 3.395297 14 H 2.758288 2.152489 1.095179 2.282057 3.332923 15 H 3.694980 3.336134 2.281774 1.095182 2.152562 16 H 4.223960 3.392384 2.328787 1.093641 2.162917 6 7 8 9 10 6 C 0.000000 7 H 3.041169 0.000000 8 H 3.629510 2.447606 0.000000 9 H 2.097014 4.026576 3.336786 0.000000 10 H 1.085351 3.166515 4.083075 3.076863 0.000000 11 H 1.085856 3.067840 4.030580 2.448416 1.839969 12 H 2.616192 1.840026 3.076949 4.082340 2.158131 13 H 4.223665 4.291007 2.448518 3.750912 4.417350 14 H 3.686296 3.831603 3.064736 4.125633 3.437080 15 H 2.759082 4.662258 4.125720 3.064203 2.631777 16 H 3.391432 5.079433 3.743258 2.447978 3.785514 11 12 13 14 15 11 H 0.000000 12 H 3.160048 0.000000 13 H 5.081599 3.785960 0.000000 14 H 4.654102 2.630977 1.778173 0.000000 15 H 3.832199 3.450331 2.943796 2.286724 0.000000 16 H 4.291199 4.422586 2.411542 2.947325 1.778135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4256631 3.5276821 2.2585703 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0628343575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523650806 A.U. after 12 cycles Convg = 0.7819D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D+01 4.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+01 6.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-02 5.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-08 2.38D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.06D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008407413 0.015923107 0.000562703 2 6 0.001359802 -0.002752314 -0.000539538 3 6 0.010792853 -0.020431409 0.000315546 4 6 -0.009125071 0.021244417 0.000386571 5 6 -0.001318250 0.002797526 -0.000533150 6 6 0.007140389 -0.016566016 0.000576184 7 1 -0.001485391 0.002378990 0.000239128 8 1 -0.000638858 0.000361315 0.000203122 9 1 -0.000126940 -0.000718604 0.000200988 10 1 0.000280534 -0.000015665 -0.000368656 11 1 0.000917059 -0.002646671 0.000230612 12 1 0.000169156 0.000212719 -0.000372079 13 1 0.000818773 -0.001003167 0.000008183 14 1 0.000091563 -0.000329625 -0.000457913 15 1 -0.000197266 0.000269722 -0.000460855 16 1 -0.000270940 0.001275676 0.000009153 ------------------------------------------------------------------- Cartesian Forces: Max 0.021244417 RMS 0.006055404 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 = 0.30013 NET REACTION COORDINATE UP TO THIS POINT = 3.00188 # 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 0.520811 1.728386 0.184966 2 6 0 -0.595935 1.283264 -0.411233 3 6 0 -1.477707 0.238386 0.195263 4 6 0 -0.741572 -1.301787 0.192092 5 6 0 0.626818 -1.268720 -0.410766 6 6 0 1.671371 -0.677671 0.189504 7 1 0 1.252114 2.341213 -0.333622 8 1 0 -0.746726 1.500139 -1.469011 9 1 0 0.704722 -1.521440 -1.468450 10 1 0 1.646659 -0.409301 1.240923 11 1 0 2.609396 -0.491614 -0.325095 12 1 0 0.717799 1.543723 1.236298 13 1 0 -2.436473 0.154882 -0.325477 14 1 0 -1.681891 0.455694 1.249674 15 1 0 -0.703466 -1.602533 1.245106 16 1 0 -1.407223 -1.992882 -0.333863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341904 0.000000 3 C 2.492845 1.495704 0.000000 4 C 3.282622 2.658515 1.707056 0.000000 5 C 3.057577 2.829796 2.658509 1.495668 0.000000 6 C 2.667006 3.057258 3.279617 2.492353 1.341922 7 H 1.085953 2.130860 3.486190 4.186002 3.664501 8 H 2.096279 1.090260 2.212728 3.257313 3.266969 9 H 3.650887 3.267381 3.260050 2.213010 1.090244 10 H 2.636718 3.259390 3.357762 2.756851 2.122912 11 H 3.090429 3.664936 4.184266 3.486093 2.131161 12 H 1.085451 2.123227 2.758243 3.364083 3.260511 13 H 3.388509 2.160597 1.094246 2.294004 3.379004 14 H 2.757760 2.150066 1.095763 2.256417 3.325779 15 H 3.703751 3.329090 2.256236 1.095782 2.150117 16 H 4.223071 3.375989 2.294232 1.094226 2.160474 6 7 8 9 10 6 C 0.000000 7 H 3.092426 0.000000 8 H 3.652496 2.447831 0.000000 9 H 2.096466 4.062950 3.352110 0.000000 10 H 1.085410 3.193773 4.088765 3.076492 0.000000 11 H 1.085964 3.141210 4.066840 2.448588 1.840122 12 H 2.634325 1.840144 3.076594 4.087916 2.162662 13 H 4.222882 4.287864 2.443897 3.739458 4.409521 14 H 3.694975 3.830195 3.058864 4.122278 3.439119 15 H 2.758536 4.676516 4.122484 3.058261 2.635699 16 H 3.388426 5.084924 3.731758 2.443329 3.783368 11 12 13 14 15 11 H 0.000000 12 H 3.187269 0.000000 13 H 5.087116 3.783840 0.000000 14 H 4.668236 2.634861 1.772282 0.000000 15 H 3.830760 3.452390 2.925500 2.278954 0.000000 16 H 4.288019 4.414600 2.381662 2.928917 1.772227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4334099 3.5222186 2.2575687 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2412242482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527277447 A.U. after 12 cycles Convg = 0.5075D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D+01 4.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D+01 6.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-02 5.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-08 2.44D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-11 5.35D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-15 1.08D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008107922 0.015175308 0.000600757 2 6 0.001095940 -0.002609404 -0.000503937 3 6 0.008804467 -0.015609359 0.000173660 4 6 -0.006641541 0.016682247 0.000205692 5 6 -0.001359052 0.002474092 -0.000506591 6 6 0.006731791 -0.015869868 0.000604647 7 1 -0.001581803 0.002375564 0.000257534 8 1 -0.000637836 0.000322250 0.000210375 9 1 -0.000153738 -0.000696334 0.000207826 10 1 0.000380125 -0.000127684 -0.000340359 11 1 0.000853405 -0.002720195 0.000250865 12 1 0.000145211 0.000371964 -0.000341968 13 1 0.000702134 -0.000803235 -0.000018397 14 1 0.000120031 -0.000301236 -0.000384603 15 1 -0.000162156 0.000274419 -0.000391735 16 1 -0.000189057 0.001061469 -0.000023767 ------------------------------------------------------------------- Cartesian Forces: Max 0.016682247 RMS 0.005153752 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 = 0.29998 NET REACTION COORDINATE UP TO THIS POINT = 3.30186 # 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 0.510566 1.747323 0.185718 2 6 0 -0.594754 1.280269 -0.411847 3 6 0 -1.467834 0.221527 0.195351 4 6 0 -0.748532 -1.283475 0.192192 5 6 0 0.625208 -1.265958 -0.411392 6 6 0 1.679686 -0.697575 0.190257 7 1 0 1.228678 2.377693 -0.330495 8 1 0 -0.756058 1.504906 -1.466426 9 1 0 0.702528 -1.531682 -1.465902 10 1 0 1.652917 -0.412011 1.237185 11 1 0 2.623043 -0.532721 -0.322049 12 1 0 0.719705 1.550272 1.232561 13 1 0 -2.427288 0.144509 -0.326027 14 1 0 -1.680258 0.452078 1.245718 15 1 0 -0.705339 -1.599132 1.241052 16 1 0 -1.409606 -1.979041 -0.334533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340506 0.000000 3 C 2.498442 1.500630 0.000000 4 C 3.281936 2.638426 1.668063 0.000000 5 C 3.074010 2.823398 2.638479 1.500594 0.000000 6 C 2.710052 3.073674 3.278971 2.497904 1.340508 7 H 1.086061 2.129757 3.492384 4.193652 3.694172 8 H 2.095873 1.090237 2.217022 3.244401 3.270883 9 H 3.676489 3.271245 3.247149 2.217309 1.090220 10 H 2.659562 3.261157 3.350504 2.760148 2.122078 11 H 3.149442 3.694485 4.191881 3.492219 2.130015 12 H 1.085564 2.122447 2.761647 3.356815 3.262308 13 H 3.385540 2.157660 1.094677 2.264048 3.363694 14 H 2.756986 2.147496 1.096152 2.233870 3.318559 15 H 3.713611 3.321934 2.233760 1.096180 2.147540 16 H 4.224157 3.360515 2.264214 1.094655 2.157513 6 7 8 9 10 6 C 0.000000 7 H 3.151486 0.000000 8 H 3.678093 2.447708 0.000000 9 H 2.096052 4.104777 3.368730 0.000000 10 H 1.085505 3.228010 4.097224 3.076294 0.000000 11 H 1.086075 3.227202 4.108509 2.448408 1.840361 12 H 2.657212 1.840333 3.076437 4.096393 2.172892 13 H 4.224084 4.284066 2.438073 3.728898 4.404704 14 H 3.704716 3.828100 3.052592 4.118963 3.443367 15 H 2.757773 4.693114 4.119230 3.051923 2.640197 16 H 3.385451 5.093298 3.721047 2.437465 3.782186 11 12 13 14 15 11 H 0.000000 12 H 3.221548 0.000000 13 H 5.095537 3.782714 0.000000 14 H 4.684669 2.639322 1.767211 0.000000 15 H 3.828660 3.456814 2.908802 2.271112 0.000000 16 H 4.284186 4.409738 2.354828 2.912179 1.767142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4431747 3.5071113 2.2531317 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3454358573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.530349195 A.U. after 11 cycles Convg = 0.9071D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D+01 4.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-02 5.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-08 2.58D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 1.11D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007653742 0.014122751 0.000591773 2 6 0.000770918 -0.001976575 -0.000493078 3 6 0.006301674 -0.010088893 0.000069412 4 6 -0.003935428 0.011270941 0.000064946 5 6 -0.001068487 0.001806852 -0.000498295 6 6 0.006188822 -0.014860565 0.000590067 7 1 -0.001611123 0.002235924 0.000263718 8 1 -0.000583456 0.000270471 0.000193855 9 1 -0.000157888 -0.000624042 0.000191671 10 1 0.000471414 -0.000270623 -0.000292223 11 1 0.000725903 -0.002655226 0.000259791 12 1 0.000091161 0.000537377 -0.000293766 13 1 0.000528357 -0.000540084 -0.000035061 14 1 0.000121542 -0.000210247 -0.000279129 15 1 -0.000095404 0.000219866 -0.000288273 16 1 -0.000094263 0.000762073 -0.000045408 ------------------------------------------------------------------- Cartesian Forces: Max 0.014860565 RMS 0.004157603 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 = 0.29965 NET REACTION COORDINATE UP TO THIS POINT = 3.60151 # 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 0.498915 1.768551 0.186645 2 6 0 -0.593941 1.277935 -0.412617 3 6 0 -1.459768 0.209393 0.195368 4 6 0 -0.752986 -1.269530 0.192175 5 6 0 0.623874 -1.263917 -0.412172 6 6 0 1.688889 -0.720033 0.191185 7 1 0 1.201000 2.418833 -0.327121 8 1 0 -0.765939 1.509765 -1.463914 9 1 0 0.700074 -1.542426 -1.463428 10 1 0 1.661945 -0.418182 1.233675 11 1 0 2.637648 -0.580044 -0.318736 12 1 0 0.720686 1.561152 1.229035 13 1 0 -2.419468 0.136885 -0.326780 14 1 0 -1.678321 0.449594 1.242512 15 1 0 -0.706240 -1.596213 1.237705 16 1 0 -1.410741 -1.967941 -0.335507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339460 0.000000 3 C 2.503495 1.503690 0.000000 4 C 3.285913 2.623099 1.639135 0.000000 5 C 3.093551 2.818525 2.623225 1.503666 0.000000 6 C 2.758461 3.093180 3.282969 2.502939 1.339443 7 H 1.086160 2.128560 3.497757 4.206156 3.728666 8 H 2.095513 1.090209 2.219365 3.235318 3.275828 9 H 3.704831 3.276143 3.238115 2.219657 1.090189 10 H 2.688998 3.267432 3.349182 2.764309 2.121714 11 H 3.216440 3.728815 4.204322 3.497545 2.128778 12 H 1.085713 2.122139 2.765881 3.355525 3.268631 13 H 3.382736 2.154510 1.094952 2.241535 3.351338 14 H 2.755878 2.145107 1.096345 2.216944 3.312734 15 H 3.725421 3.316157 2.216863 1.096375 2.145162 16 H 4.228570 3.347958 2.241654 1.094929 2.154342 6 7 8 9 10 6 C 0.000000 7 H 3.218564 0.000000 8 H 3.706418 2.446948 0.000000 9 H 2.095670 4.151348 3.386010 0.000000 10 H 1.085645 3.270658 4.109573 3.076278 0.000000 11 H 1.086167 3.325250 4.154893 2.447589 1.840699 12 H 2.686700 1.840635 3.076470 4.108769 2.191747 13 H 4.228616 4.279611 2.431467 3.720698 4.404662 14 H 3.716372 3.825198 3.046497 4.116676 3.451158 15 H 2.756727 4.712413 4.116966 3.045773 2.645010 16 H 3.382660 5.105394 3.712615 2.430804 3.782259 11 12 13 14 15 11 H 0.000000 12 H 3.264209 0.000000 13 H 5.107687 3.782812 0.000000 14 H 4.703747 2.644046 1.763452 0.000000 15 H 3.825794 3.464845 2.895926 2.265015 0.000000 16 H 4.279719 4.409679 2.334073 2.899348 1.763377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4546976 3.4785557 2.2436926 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3081300251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532871385 A.U. after 12 cycles Convg = 0.4375D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D+01 4.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D+00 6.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-02 4.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-08 2.60D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-11 5.50D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 1.10D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 58.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007051343 0.012820996 0.000527790 2 6 0.000387572 -0.000918050 -0.000500371 3 6 0.003945203 -0.005285492 0.000022652 4 6 -0.001689111 0.006414416 -0.000009611 5 6 -0.000490472 0.000843639 -0.000502994 6 6 0.005548163 -0.013576700 0.000526345 7 1 -0.001541072 0.001958228 0.000253409 8 1 -0.000480715 0.000216647 0.000147893 9 1 -0.000134744 -0.000510068 0.000145760 10 1 0.000532203 -0.000431056 -0.000220554 11 1 0.000554314 -0.002425805 0.000251255 12 1 0.000003921 0.000681042 -0.000224654 13 1 0.000340626 -0.000286015 -0.000031456 14 1 0.000108333 -0.000095493 -0.000165662 15 1 -0.000017779 0.000137425 -0.000175029 16 1 -0.000015098 0.000456287 -0.000044772 ------------------------------------------------------------------- Cartesian Forces: Max 0.013576700 RMS 0.003336601 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 = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 3.90081 # 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 0.486120 1.791514 0.187696 2 6 0 -0.593774 1.277190 -0.413592 3 6 0 -1.453888 0.202377 0.195377 4 6 0 -0.754863 -1.260507 0.192106 5 6 0 0.623353 -1.263375 -0.413150 6 6 0 1.698719 -0.744488 0.192243 7 1 0 1.170867 2.461810 -0.323837 8 1 0 -0.775313 1.514459 -1.462037 9 1 0 0.697801 -1.552621 -1.461596 10 1 0 1.673608 -0.429069 1.230945 11 1 0 2.652135 -0.630411 -0.315507 12 1 0 0.719683 1.576880 1.226226 13 1 0 -2.413697 0.132556 -0.327297 14 1 0 -1.676130 0.448765 1.240378 15 1 0 -0.705791 -1.594172 1.235392 16 1 0 -1.410634 -1.960474 -0.336340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.507797 1.505277 0.000000 4 C 3.294676 2.613948 1.621319 0.000000 5 C 3.116439 2.817067 2.614128 1.505265 0.000000 6 C 2.811000 3.116046 3.291731 2.507258 1.338714 7 H 1.086205 2.127285 3.501993 4.222591 3.766264 8 H 2.095135 1.090179 2.220145 3.230641 3.282193 9 H 3.734730 3.282424 3.233472 2.220426 1.090158 10 H 2.725709 3.279763 3.354453 2.769106 2.121827 11 H 3.287941 3.766230 4.220659 3.501761 2.127471 12 H 1.085893 2.122260 2.770617 3.360722 3.280835 13 H 3.380281 2.151686 1.095124 2.227585 3.343601 14 H 2.754349 2.143222 1.096415 2.206630 3.309562 15 H 3.739143 3.313067 2.206551 1.096443 2.143302 16 H 4.236709 3.340014 2.227672 1.095100 2.151500 6 7 8 9 10 6 C 0.000000 7 H 3.290184 0.000000 8 H 3.736351 2.445525 0.000000 9 H 2.095256 4.199278 3.402505 0.000000 10 H 1.085827 3.320734 4.126339 3.076417 0.000000 11 H 1.086198 3.428710 4.202666 2.446102 1.841077 12 H 2.723303 1.841022 3.076633 4.125365 2.221222 13 H 4.236873 4.274873 2.425200 3.715895 4.410171 14 H 3.729885 3.821585 3.041418 4.116036 3.462864 15 H 2.755321 4.733289 4.116375 3.040648 2.649344 16 H 3.380251 5.120635 3.707558 2.424468 3.783402 11 12 13 14 15 11 H 0.000000 12 H 3.314128 0.000000 13 H 5.122979 3.783857 0.000000 14 H 4.724328 2.648162 1.761136 0.000000 15 H 3.822276 3.476727 2.887997 2.261674 0.000000 16 H 4.274997 4.415058 2.320990 2.891532 1.761057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4671731 3.4363662 2.2289799 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0946363123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534962568 A.U. after 11 cycles Convg = 0.4637D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D+01 4.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D+00 6.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-02 4.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-08 2.57D-05. 17 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-15 1.08D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 58.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006373447 0.011387415 0.000436743 2 6 -0.000006260 0.000193244 -0.000498009 3 6 0.002369804 -0.002286046 0.000020134 4 6 -0.000349701 0.003294592 -0.000026304 5 6 0.000123210 -0.000146552 -0.000493844 6 6 0.004856698 -0.012151904 0.000439920 7 1 -0.001365897 0.001617377 0.000220382 8 1 -0.000362347 0.000169599 0.000082949 9 1 -0.000097614 -0.000385523 0.000080209 10 1 0.000539917 -0.000569796 -0.000135179 11 1 0.000400764 -0.002074260 0.000216680 12 1 -0.000100834 0.000765343 -0.000143103 13 1 0.000197997 -0.000118147 -0.000008534 14 1 0.000100847 -0.000012081 -0.000079961 15 1 0.000040928 0.000077760 -0.000088754 16 1 0.000025936 0.000238978 -0.000023330 ------------------------------------------------------------------- Cartesian Forces: Max 0.012151904 RMS 0.002795408 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 = 0.29946 NET REACTION COORDINATE UP TO THIS POINT = 4.20028 # 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 0.472644 1.815253 0.188794 2 6 0 -0.594418 1.278419 -0.414759 3 6 0 -1.449584 0.199047 0.195420 4 6 0 -0.754888 -1.255040 0.192041 5 6 0 0.623847 -1.264674 -0.414301 6 6 0 1.708737 -0.769979 0.193359 7 1 0 1.140741 2.503478 -0.320899 8 1 0 -0.783421 1.518691 -1.461188 9 1 0 0.695940 -1.561424 -1.460801 10 1 0 1.686946 -0.444906 1.229392 11 1 0 2.665593 -0.679918 -0.312679 12 1 0 0.715865 1.596745 1.224512 13 1 0 -2.409705 0.130609 -0.327143 14 1 0 -1.673483 0.449211 1.239203 15 1 0 -0.704142 -1.592638 1.234012 16 1 0 -1.409808 -1.955871 -0.336590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338316 0.000000 3 C 2.511399 1.506211 0.000000 4 C 3.306591 2.610053 1.611516 0.000000 5 C 3.142059 2.819839 2.610240 1.506205 0.000000 6 C 2.865549 3.141699 3.303636 2.510923 1.338268 7 H 1.086183 2.126113 3.505249 4.240634 3.804585 8 H 2.094776 1.090168 2.220267 3.229174 3.289909 9 H 3.764700 3.289975 3.231965 2.220509 1.090147 10 H 2.768698 3.298136 3.364757 2.773980 2.122245 11 H 3.359520 3.804363 4.238564 3.505024 2.126263 12 H 1.086100 2.122589 2.775204 3.370725 3.298771 13 H 3.378188 2.149514 1.095257 2.219909 3.340187 14 H 2.752324 2.141858 1.096446 2.201099 3.308957 15 H 3.753802 3.312621 2.201021 1.096472 2.141973 16 H 4.247473 3.336406 2.219974 1.095233 2.149313 6 7 8 9 10 6 C 0.000000 7 H 3.361934 0.000000 8 H 3.766483 2.443862 0.000000 9 H 2.094848 4.245073 3.416960 0.000000 10 H 1.086053 3.375604 4.147004 3.076661 0.000000 11 H 1.086167 3.529765 4.248370 2.444334 1.841456 12 H 2.765945 1.841461 3.076838 4.145519 2.260831 13 H 4.247770 4.270388 2.420254 3.713918 4.420019 14 H 3.744279 3.817563 3.037780 4.116653 3.477358 15 H 2.753490 4.753894 4.117130 3.036976 2.652284 16 H 3.378241 5.137250 3.705356 2.419425 3.784864 11 12 13 14 15 11 H 0.000000 12 H 3.368617 0.000000 13 H 5.139631 3.785020 0.000000 14 H 4.744559 2.650667 1.759821 0.000000 15 H 3.818432 3.491228 2.883701 2.260265 0.000000 16 H 4.270541 4.424546 2.313715 2.887397 1.759743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4801938 3.3846950 2.2104989 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7407016967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536742786 A.U. after 11 cycles Convg = 0.5258D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D+01 4.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-02 4.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-08 2.54D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-11 5.20D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 1.07D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005712852 0.009942922 0.000358126 2 6 -0.000323858 0.000979202 -0.000477319 3 6 0.001587659 -0.000836936 0.000030878 4 6 0.000286655 0.001766420 -0.000017949 5 6 0.000536884 -0.000866193 -0.000462611 6 6 0.004156278 -0.010734177 0.000366939 7 1 -0.001141382 0.001308790 0.000173405 8 1 -0.000261985 0.000128708 0.000023846 9 1 -0.000066870 -0.000276776 0.000020732 10 1 0.000500361 -0.000655726 -0.000060302 11 1 0.000302526 -0.001705183 0.000165170 12 1 -0.000195450 0.000781074 -0.000070528 13 1 0.000118401 -0.000041689 0.000019187 14 1 0.000105494 0.000024765 -0.000032668 15 1 0.000071927 0.000056952 -0.000040554 16 1 0.000036212 0.000127848 0.000003649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734177 RMS 0.002418939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29986 NET REACTION COORDINATE UP TO THIS POINT = 4.50014 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458726 1.839149 0.189903 2 6 0 -0.595812 1.281320 -0.416095 3 6 0 -1.445968 0.197773 0.195511 4 6 0 -0.753759 -1.251416 0.192008 5 6 0 0.625170 -1.267555 -0.415587 6 6 0 1.718642 -0.795933 0.194497 7 1 0 1.111865 2.542597 -0.318307 8 1 0 -0.790161 1.522234 -1.461411 9 1 0 0.694382 -1.568554 -1.461087 10 1 0 1.700974 -0.465123 1.229060 11 1 0 2.677831 -0.726833 -0.310329 12 1 0 0.708980 1.619622 1.223962 13 1 0 -2.406743 0.129799 -0.326165 14 1 0 -1.670122 0.450315 1.238694 15 1 0 -0.701602 -1.591027 1.233282 16 1 0 -1.408737 -1.952775 -0.336099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338080 0.000000 3 C 2.514360 1.506950 0.000000 4 C 3.319898 2.609500 1.606025 0.000000 5 C 3.169532 2.826227 2.609644 1.506944 0.000000 6 C 2.920799 3.169306 3.316957 2.514008 1.338025 7 H 1.086142 2.125216 3.507807 4.258580 3.842342 8 H 2.094515 1.090182 2.220285 3.229281 3.298459 9 H 3.793909 3.298240 3.231923 2.220454 1.090165 10 H 2.816505 3.321419 3.378002 2.778389 2.122762 11 H 3.429128 3.841953 4.256347 3.507612 2.125294 12 H 1.086323 2.122903 2.779058 3.383400 3.321285 13 H 3.376258 2.147919 1.095379 2.215539 3.339624 14 H 2.749694 2.140803 1.096474 2.197991 3.309999 15 H 3.768436 3.313912 2.197921 1.096498 2.140965 16 H 4.259435 3.335658 2.215593 1.095353 2.147702 6 7 8 9 10 6 C 0.000000 7 H 3.431752 0.000000 8 H 3.796053 2.442443 0.000000 9 H 2.094519 4.287400 3.428825 0.000000 10 H 1.086310 3.433333 4.170609 3.076960 0.000000 11 H 1.086125 3.625118 4.290718 2.442705 1.841863 12 H 2.813205 1.841953 3.077034 4.168233 2.308731 13 H 4.259914 4.266410 2.416815 3.713412 4.432380 14 H 3.758617 3.813311 3.035442 4.117710 3.493195 15 H 2.751151 4.773147 4.118447 3.034618 2.653309 16 H 3.376435 5.153845 3.704680 2.415851 3.785913 11 12 13 14 15 11 H 0.000000 12 H 3.425824 0.000000 13 H 5.156254 3.785525 0.000000 14 H 4.763386 2.650966 1.759013 0.000000 15 H 3.814464 3.506864 2.881080 2.259455 0.000000 16 H 4.266572 4.436275 2.309378 2.884985 1.758937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4941635 3.3280689 2.1900757 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3081889058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913410. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538280673 A.U. after 11 cycles Convg = 0.4766D-08 -V/T = 2.0058 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D+00 6.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 4.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-08 2.50D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 1.14D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005112163 0.008580777 0.000299973 2 6 -0.000504031 0.001361195 -0.000455129 3 6 0.001254670 -0.000201820 0.000044743 4 6 0.000575513 0.001101877 -0.000000758 5 6 0.000729297 -0.001226379 -0.000428099 6 6 0.003491538 -0.009409030 0.000312852 7 1 -0.000931865 0.001059384 0.000130821 8 1 -0.000185891 0.000090479 -0.000016471 9 1 -0.000048443 -0.000188537 -0.000019247 10 1 0.000438357 -0.000689878 -0.000009709 11 1 0.000240277 -0.001387591 0.000118646 12 1 -0.000263848 0.000751560 -0.000018448 13 1 0.000080729 -0.000014989 0.000041267 14 1 0.000114931 0.000035735 -0.000009459 15 1 0.000086162 0.000056710 -0.000016266 16 1 0.000034764 0.000080507 0.000025284 ------------------------------------------------------------------- Cartesian Forces: Max 0.009409030 RMS 0.002110487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30008 NET REACTION COORDINATE UP TO THIS POINT = 4.80021 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444423 1.862914 0.191020 2 6 0 -0.597736 1.285315 -0.417613 3 6 0 -1.442479 0.197606 0.195672 4 6 0 -0.751854 -1.248599 0.192037 5 6 0 0.627036 -1.271481 -0.417016 6 6 0 1.728263 -0.822104 0.195649 7 1 0 1.084455 2.579110 -0.315983 8 1 0 -0.795577 1.524816 -1.462630 9 1 0 0.692924 -1.573897 -1.462360 10 1 0 1.715068 -0.489026 1.229830 11 1 0 2.688973 -0.771027 -0.308367 12 1 0 0.699115 1.644721 1.224510 13 1 0 -2.404253 0.129412 -0.324378 14 1 0 -1.665904 0.451761 1.238650 15 1 0 -0.698324 -1.589026 1.233002 16 1 0 -1.407599 -1.950310 -0.334891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337966 0.000000 3 C 2.516679 1.507587 0.000000 4 C 3.333556 2.610775 1.602650 0.000000 5 C 3.198044 2.835008 2.610841 1.507582 0.000000 6 C 2.976170 3.198059 3.330678 2.516524 1.337908 7 H 1.086107 2.124618 3.509807 4.275683 3.878980 8 H 2.094391 1.090213 2.220346 3.229809 3.307025 9 H 3.821922 3.306417 3.232219 2.220412 1.090203 10 H 2.867975 3.348345 3.392793 2.782026 2.123240 11 H 3.496432 3.878523 4.273313 3.509668 2.124581 12 H 1.086544 2.123102 2.781919 3.397442 3.347243 13 H 3.374259 2.146697 1.095497 2.212696 3.340628 14 H 2.746336 2.139859 1.096501 2.195930 3.311851 15 H 3.782524 3.316094 2.195877 1.096524 2.140087 16 H 4.271679 3.336463 2.212749 1.095469 2.146460 6 7 8 9 10 6 C 0.000000 7 H 3.499216 0.000000 8 H 3.824617 2.441487 0.000000 9 H 2.094305 4.326077 3.437682 0.000000 10 H 1.086575 3.492945 4.196217 3.077273 0.000000 11 H 1.086097 3.714559 4.329586 2.441416 1.842300 12 H 2.864076 1.842468 3.077208 4.192710 2.363274 13 H 4.272412 4.262883 2.414665 3.713324 4.445991 14 H 3.772393 3.808801 3.034111 4.118593 3.509434 15 H 2.748199 4.790722 4.119697 3.033278 2.652258 16 H 3.374604 5.169752 3.704439 2.413518 3.786126 11 12 13 14 15 11 H 0.000000 12 H 3.484980 0.000000 13 H 5.172234 3.784985 0.000000 14 H 4.780526 2.648899 1.758444 0.000000 15 H 3.810345 3.522787 2.879003 2.258551 0.000000 16 H 4.263018 4.449070 2.306225 2.883174 1.758375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5096090 3.2695324 2.1690039 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8445405708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539614318 A.U. after 11 cycles Convg = 0.4252D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D+01 4.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D+00 6.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-02 4.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-08 2.45D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-15 1.21D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004577469 0.007360974 0.000255769 2 6 -0.000546821 0.001440185 -0.000442026 3 6 0.001099135 0.000079003 0.000066601 4 6 0.000703239 0.000800696 0.000023735 5 6 0.000777736 -0.001296084 -0.000405010 6 6 0.002896642 -0.008216739 0.000271279 7 1 -0.000759587 0.000860820 0.000097346 8 1 -0.000124191 0.000051309 -0.000041535 9 1 -0.000038655 -0.000114431 -0.000042809 10 1 0.000371807 -0.000689646 0.000019704 11 1 0.000194125 -0.001132090 0.000085085 12 1 -0.000306392 0.000703450 0.000015927 13 1 0.000062469 -0.000006338 0.000056476 14 1 0.000122754 0.000038579 0.000002671 15 1 0.000093447 0.000060646 -0.000003271 16 1 0.000031761 0.000059665 0.000040058 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216739 RMS 0.001839891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 5.10037 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429732 1.886449 0.192150 2 6 0 -0.599905 1.289838 -0.419348 3 6 0 -1.438885 0.198083 0.195955 4 6 0 -0.749374 -1.246118 0.192165 5 6 0 0.629208 -1.275892 -0.418629 6 6 0 1.737517 -0.848403 0.196827 7 1 0 1.058399 2.613237 -0.313937 8 1 0 -0.799497 1.526009 -1.464832 9 1 0 0.691397 -1.577187 -1.464573 10 1 0 1.728875 -0.516158 1.231591 11 1 0 2.699169 -0.812764 -0.306680 12 1 0 0.686416 1.671742 1.226101 13 1 0 -2.401970 0.129189 -0.321818 14 1 0 -1.660791 0.453480 1.238980 15 1 0 -0.694326 -1.586574 1.233067 16 1 0 -1.406410 -1.948105 -0.333017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337919 0.000000 3 C 2.518397 1.508116 0.000000 4 C 3.347128 2.612922 1.600361 0.000000 5 C 3.226955 2.844941 2.612914 1.508126 0.000000 6 C 3.031458 3.227272 3.344347 2.518496 1.337864 7 H 1.086079 2.124257 3.511323 4.291713 3.914140 8 H 2.094400 1.090252 2.220454 3.229990 3.314571 9 H 3.848373 3.313576 3.232187 2.220407 1.090250 10 H 2.922452 3.377933 3.408428 2.784773 2.123602 11 H 3.561590 3.913760 4.289282 3.511280 2.124090 12 H 1.086757 2.123199 2.783842 3.412392 3.375937 13 H 3.372041 2.145706 1.095613 2.210593 3.342404 14 H 2.742178 2.138931 1.096527 2.194342 3.313984 15 H 3.795906 3.318605 2.194305 1.096548 2.139244 16 H 4.283809 3.337991 2.210654 1.095582 2.145446 6 7 8 9 10 6 C 0.000000 7 H 3.564412 0.000000 8 H 3.851672 2.440984 0.000000 9 H 2.094216 4.360998 3.442758 0.000000 10 H 1.086829 3.554055 4.223009 3.077571 0.000000 11 H 1.086077 3.798640 4.364841 2.440534 1.842749 12 H 2.918106 1.842960 3.077385 4.218446 2.423562 13 H 4.284860 4.259661 2.413608 3.713021 4.460205 14 H 3.785430 3.803959 3.033602 4.118931 3.525633 15 H 2.744549 4.806629 4.120424 3.032751 2.649093 16 H 3.372588 5.184737 3.703892 2.412217 3.785298 11 12 13 14 15 11 H 0.000000 12 H 3.545893 0.000000 13 H 5.187400 3.783339 0.000000 14 H 4.796008 2.644563 1.758011 0.000000 15 H 3.805970 3.538802 2.877075 2.257413 0.000000 16 H 4.259750 4.462518 2.303566 2.881579 1.757950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5267313 3.2108882 2.1480497 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3773210101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540771994 A.U. after 11 cycles Convg = 0.4279D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D+01 4.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D+00 6.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-02 4.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-08 2.40D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-15 1.23D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004105605 0.006307807 0.000218767 2 6 -0.000486717 0.001337700 -0.000434864 3 6 0.000995749 0.000204610 0.000098784 4 6 0.000744910 0.000638544 0.000053405 5 6 0.000751333 -0.001182441 -0.000394815 6 6 0.002381755 -0.007172213 0.000238901 7 1 -0.000622267 0.000703342 0.000069450 8 1 -0.000067680 0.000009049 -0.000057131 9 1 -0.000033566 -0.000047214 -0.000056195 10 1 0.000308396 -0.000671061 0.000034844 11 1 0.000158151 -0.000928422 0.000061454 12 1 -0.000330170 0.000652508 0.000036981 13 1 0.000051800 -0.000002453 0.000066645 14 1 0.000126798 0.000039832 0.000009942 15 1 0.000097585 0.000062550 0.000004259 16 1 0.000029529 0.000047862 0.000049571 ------------------------------------------------------------------- Cartesian Forces: Max 0.007172213 RMS 0.001601588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 5.40056 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414651 1.909743 0.193284 2 6 0 -0.602028 1.294415 -0.421328 3 6 0 -1.435128 0.198965 0.196423 4 6 0 -0.746460 -1.243784 0.192432 5 6 0 0.631516 -1.280300 -0.420480 6 6 0 1.746349 -0.874788 0.198045 7 1 0 1.033546 2.645199 -0.312278 8 1 0 -0.801539 1.525266 -1.468063 9 1 0 0.689678 -1.577976 -1.467746 10 1 0 1.742166 -0.546280 1.234274 11 1 0 2.708524 -0.852268 -0.305184 12 1 0 0.671009 1.700673 1.228690 13 1 0 -2.399796 0.129082 -0.318509 14 1 0 -1.654814 0.455495 1.239663 15 1 0 -0.689591 -1.583733 1.233426 16 1 0 -1.405146 -1.946057 -0.330530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.519614 1.508537 0.000000 4 C 3.360493 2.615343 1.598689 0.000000 5 C 3.255782 2.854959 2.615304 1.508580 0.000000 6 C 3.086593 3.256369 3.357789 2.519978 1.337859 7 H 1.086057 2.124055 3.512434 4.306663 3.947516 8 H 2.094520 1.090298 2.220590 3.229229 3.319982 9 H 3.872834 3.318753 3.231374 2.220444 1.090302 10 H 2.979598 3.409460 3.424576 2.786612 2.123803 11 H 3.624780 3.947340 4.304248 3.512524 2.123787 12 H 1.086966 2.123259 2.785053 3.428247 3.406982 13 H 3.369540 2.144888 1.095729 2.208923 3.344489 14 H 2.737230 2.137998 1.096549 2.193022 3.316077 15 H 3.808624 3.321086 2.192992 1.096570 2.138410 16 H 4.295723 3.339745 2.209003 1.095693 2.144602 6 7 8 9 10 6 C 0.000000 7 H 3.627510 0.000000 8 H 3.876585 2.440825 0.000000 9 H 2.094251 4.391874 3.442940 0.000000 10 H 1.087063 3.616560 4.250219 3.077830 0.000000 11 H 1.086061 3.877871 4.396077 2.440070 1.843206 12 H 2.975161 1.843406 3.077603 4.245074 2.489218 13 H 4.297104 4.256609 2.413551 3.712094 4.474718 14 H 3.797700 3.798763 3.033853 4.118459 3.541617 15 H 2.740149 4.821023 4.120248 3.032943 2.643813 16 H 3.370301 5.198768 3.702486 2.411853 3.783326 11 12 13 14 15 11 H 0.000000 12 H 3.608565 0.000000 13 H 5.201746 3.780684 0.000000 14 H 4.809939 2.638189 1.757682 0.000000 15 H 3.801256 3.555078 2.875246 2.256135 0.000000 16 H 4.256677 4.476631 2.301233 2.880154 1.757628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5454549 3.1532416 2.1276650 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9215526508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541778792 A.U. after 11 cycles Convg = 0.4259D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D+01 4.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D+00 5.93D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-02 4.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-08 2.34D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-15 1.23D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 57.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003690797 0.005415530 0.000184217 2 6 -0.000363174 0.001145379 -0.000426212 3 6 0.000904778 0.000255466 0.000138074 4 6 0.000736104 0.000531952 0.000083391 5 6 0.000691622 -0.000974369 -0.000392343 6 6 0.001939815 -0.006270073 0.000213687 7 1 -0.000513225 0.000578878 0.000044885 8 1 -0.000013267 -0.000034657 -0.000064768 9 1 -0.000030548 0.000015721 -0.000062217 10 1 0.000251985 -0.000644729 0.000039944 11 1 0.000130164 -0.000765682 0.000043989 12 1 -0.000342221 0.000604654 0.000045669 13 1 0.000044309 0.000000661 0.000073260 14 1 0.000127138 0.000040765 0.000014787 15 1 0.000099416 0.000061246 0.000008545 16 1 0.000027899 0.000039258 0.000055092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270073 RMS 0.001393993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 5.70075 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399202 1.932797 0.194395 2 6 0 -0.603844 1.298674 -0.423555 3 6 0 -1.431216 0.200108 0.197140 4 6 0 -0.743232 -1.241531 0.192865 5 6 0 0.633833 -1.284315 -0.422605 6 6 0 1.754710 -0.901221 0.199315 7 1 0 1.009766 2.675180 -0.311139 8 1 0 -0.801280 1.522095 -1.472348 9 1 0 0.687696 -1.575775 -1.471905 10 1 0 1.754800 -0.579268 1.237824 11 1 0 2.717099 -0.889687 -0.303841 12 1 0 0.653024 1.731539 1.232192 13 1 0 -2.397700 0.129121 -0.314477 14 1 0 -1.648034 0.457833 1.240702 15 1 0 -0.684132 -1.580618 1.234032 16 1 0 -1.403792 -1.944147 -0.327497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337937 0.000000 3 C 2.520446 1.508859 0.000000 4 C 3.373649 2.617641 1.597393 0.000000 5 C 3.284136 2.864207 2.617638 1.508954 0.000000 6 C 3.141509 3.284857 3.370913 2.521024 1.337875 7 H 1.086041 2.123945 3.513221 4.320607 3.978863 8 H 2.094723 1.090351 2.220734 3.227063 3.322266 9 H 3.894850 3.321080 3.229437 2.220525 1.090357 10 H 3.039220 3.442390 3.441097 2.787597 2.123837 11 H 3.686096 3.978935 4.318235 3.513459 2.123636 12 H 1.087177 2.123344 2.785798 3.445124 3.440073 13 H 3.366728 2.144218 1.095848 2.207566 3.346594 14 H 2.731566 2.137078 1.096565 2.191910 3.317920 15 H 3.820804 3.323307 2.191864 1.096587 2.137586 16 H 4.307418 3.341412 2.207674 1.095804 2.143908 6 7 8 9 10 6 C 0.000000 7 H 3.688651 0.000000 8 H 3.898718 2.440881 0.000000 9 H 2.094401 4.418339 3.437128 0.000000 10 H 1.087270 3.680461 4.277185 3.078046 0.000000 11 H 1.086044 3.952634 4.422793 2.439993 1.843668 12 H 3.035123 1.843798 3.077890 4.272197 2.560033 13 H 4.309071 4.253616 2.414457 3.710254 4.489400 14 H 3.809223 3.793250 3.034846 4.116969 3.557368 15 H 2.734990 4.834114 4.118865 3.033814 2.636495 16 H 3.367694 5.211882 3.699803 2.412404 3.780189 11 12 13 14 15 11 H 0.000000 12 H 3.672959 0.000000 13 H 5.215290 3.777148 0.000000 14 H 4.822428 2.630071 1.757450 0.000000 15 H 3.796157 3.571887 2.873571 2.254869 0.000000 16 H 4.253726 4.491524 2.299231 2.878959 1.757395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656085 3.0973292 2.1081369 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4861818152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542657320 A.U. after 11 cycles Convg = 0.2459D-08 -V/T = 2.0059 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D+01 4.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D+00 5.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-02 4.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-08 2.27D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-11 4.42D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-15 1.23D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325258 0.004661874 0.000148817 2 6 -0.000209427 0.000924042 -0.000410465 3 6 0.000818189 0.000267555 0.000178479 4 6 0.000697108 0.000451434 0.000108839 5 6 0.000620757 -0.000730887 -0.000389711 6 6 0.001561545 -0.005494427 0.000192896 7 1 -0.000425943 0.000479570 0.000023736 8 1 0.000037518 -0.000075355 -0.000063096 9 1 -0.000027857 0.000073197 -0.000060810 10 1 0.000205049 -0.000617667 0.000036657 11 1 0.000107980 -0.000634480 0.000030501 12 1 -0.000347749 0.000560662 0.000041383 13 1 0.000038557 0.000003839 0.000077097 14 1 0.000124335 0.000041328 0.000018005 15 1 0.000098747 0.000056949 0.000010486 16 1 0.000026449 0.000032368 0.000057188 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494427 RMS 0.001214856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30017 NET REACTION COORDINATE UP TO THIS POINT = 6.00092 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383436 1.955584 0.195436 2 6 0 -0.605146 1.302355 -0.426000 3 6 0 -1.427180 0.201418 0.198153 4 6 0 -0.739798 -1.239335 0.193470 5 6 0 0.636066 -1.287626 -0.425001 6 6 0 1.762557 -0.927653 0.200633 7 1 0 0.986995 2.703297 -0.310635 8 1 0 -0.798400 1.516192 -1.477628 9 1 0 0.685422 -1.570139 -1.477026 10 1 0 1.766765 -0.615119 1.242194 11 1 0 2.724910 -0.925096 -0.302681 12 1 0 0.632601 1.764283 1.236460 13 1 0 -2.395668 0.129361 -0.309769 14 1 0 -1.640555 0.460503 1.242098 15 1 0 -0.678032 -1.577384 1.234834 16 1 0 -1.402340 -1.942368 -0.324037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337979 0.000000 3 C 2.521000 1.509096 0.000000 4 C 3.386616 2.619555 1.596335 0.000000 5 C 3.311673 2.872040 2.619649 1.509252 0.000000 6 C 3.196101 3.312345 3.383672 2.521702 1.337902 7 H 1.086032 2.123879 3.513760 4.333623 4.007955 8 H 2.094982 1.090411 2.220864 3.223187 3.320710 9 H 3.913956 3.319857 3.226101 2.220640 1.090416 10 H 3.101260 3.476427 3.458040 2.787889 2.123743 11 H 3.745522 4.008244 4.331250 3.514131 2.123596 12 H 1.087387 2.123480 2.786275 3.463095 3.474855 13 H 3.363592 2.143687 1.095968 2.206464 3.348514 14 H 2.725309 2.136198 1.096575 2.190989 3.319364 15 H 3.832614 3.325144 2.190906 1.096599 2.136789 16 H 4.318898 3.342775 2.206608 1.095915 2.143357 6 7 8 9 10 6 C 0.000000 7 H 3.747892 0.000000 8 H 3.917582 2.441051 0.000000 9 H 2.094648 4.440009 3.424496 0.000000 10 H 1.087448 3.745825 4.303486 3.078234 0.000000 11 H 1.086027 4.023139 4.444559 2.440221 1.844117 12 H 3.097783 1.844138 3.078245 4.299322 2.635890 13 H 4.320721 4.250596 2.416291 3.707278 4.504297 14 H 3.820052 3.787496 3.036547 4.114282 3.573064 15 H 2.729139 4.846135 4.116085 3.035333 2.627364 16 H 3.364744 5.224108 3.695558 2.413853 3.775963 11 12 13 14 15 11 H 0.000000 12 H 3.738913 0.000000 13 H 5.228026 3.772825 0.000000 14 H 4.833582 2.620518 1.757312 0.000000 15 H 3.790706 3.589499 2.872116 2.253771 0.000000 16 H 4.250822 4.507260 2.297600 2.878075 1.757246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5870005 3.0436646 2.0896472 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0769569129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543427801 A.U. after 11 cycles Convg = 0.2845D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D+01 4.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D+00 5.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-08 2.18D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-15 1.21D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003002867 0.004022520 0.000110148 2 6 -0.000050003 0.000710692 -0.000385886 3 6 0.000736224 0.000259383 0.000214918 4 6 0.000640420 0.000386914 0.000127734 5 6 0.000551386 -0.000484754 -0.000379056 6 6 0.001243127 -0.004832718 0.000173856 7 1 -0.000355130 0.000399434 0.000006340 8 1 0.000082057 -0.000109285 -0.000051207 9 1 -0.000024696 0.000124458 -0.000051280 10 1 0.000168381 -0.000595928 0.000025353 11 1 0.000090307 -0.000527654 0.000019281 12 1 -0.000352057 0.000521566 0.000024671 13 1 0.000033932 0.000006997 0.000078506 14 1 0.000118809 0.000041349 0.000019841 15 1 0.000095139 0.000050116 0.000010722 16 1 0.000024972 0.000026910 0.000056060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832718 RMS 0.001062081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 6.30108 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367437 1.978031 0.196341 2 6 0 -0.605784 1.305284 -0.428611 3 6 0 -1.423067 0.202828 0.199490 4 6 0 -0.736270 -1.237193 0.194249 5 6 0 0.638145 -1.289973 -0.427613 6 6 0 1.769881 -0.954033 0.201979 7 1 0 0.965257 2.729581 -0.310848 8 1 0 -0.792722 1.507438 -1.483756 9 1 0 0.682848 -1.560640 -1.483024 10 1 0 1.778185 -0.653998 1.247338 11 1 0 2.731956 -0.958477 -0.301820 12 1 0 0.609808 1.798788 1.241314 13 1 0 -2.393693 0.129851 -0.304470 14 1 0 -1.632524 0.463493 1.243841 15 1 0 -0.671471 -1.574215 1.235769 16 1 0 -1.400781 -1.940691 -0.320335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338026 0.000000 3 C 2.521360 1.509262 0.000000 4 C 3.399388 2.620911 1.595424 0.000000 5 C 3.338032 2.877972 2.621128 1.509476 0.000000 6 C 3.250212 3.338554 3.396064 2.522109 1.337935 7 H 1.086028 2.123831 3.514116 4.345758 4.034532 8 H 2.095269 1.090478 2.220959 3.217435 3.314864 9 H 3.929624 3.314496 3.221110 2.220756 1.090481 10 H 3.165814 3.511538 3.475651 2.787759 2.123586 11 H 3.802919 4.034997 4.343289 3.514592 2.123619 12 H 1.087584 2.123643 2.786586 3.482162 3.510921 13 H 3.360122 2.143285 1.096092 2.205580 3.350091 14 H 2.718625 2.135393 1.096580 2.190262 3.320293 15 H 3.844241 3.326558 2.190126 1.096607 2.136055 16 H 4.330119 3.343666 2.205763 1.096030 2.142933 6 7 8 9 10 6 C 0.000000 7 H 3.805183 0.000000 8 H 3.932871 2.441277 0.000000 9 H 2.094958 4.456427 3.404469 0.000000 10 H 1.087596 3.812794 4.329000 3.078415 0.000000 11 H 1.086011 4.089386 4.461060 2.440632 1.844525 12 H 3.162911 1.844431 3.078633 4.325865 2.716854 13 H 4.332049 4.247490 2.419002 3.702952 4.519635 14 H 3.830303 3.781624 3.038894 4.110214 3.589114 15 H 2.722783 4.857320 4.111824 3.037466 2.616821 16 H 3.361459 5.235424 3.689563 2.416153 3.770810 11 12 13 14 15 11 H 0.000000 12 H 3.806216 0.000000 13 H 5.239918 3.767734 0.000000 14 H 4.843527 2.609803 1.757260 0.000000 15 H 3.785053 3.608165 2.870928 2.252985 0.000000 16 H 4.247894 4.523817 2.296361 2.877578 1.757173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6094241 2.9926262 2.0723084 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6977672725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544109053 A.U. after 11 cycles Convg = 0.3396D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D+01 4.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D+00 5.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 4.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-08 2.17D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-15 1.18D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002723896 0.003484338 0.000069314 2 6 0.000098862 0.000521655 -0.000355995 3 6 0.000661869 0.000241815 0.000245569 4 6 0.000575957 0.000335913 0.000141184 5 6 0.000491904 -0.000252239 -0.000357761 6 6 0.000983604 -0.004282060 0.000155494 7 1 -0.000297352 0.000334620 -0.000007249 8 1 0.000119502 -0.000135871 -0.000030190 9 1 -0.000020919 0.000170938 -0.000032936 10 1 0.000141130 -0.000583168 0.000006151 11 1 0.000076598 -0.000440732 0.000009306 12 1 -0.000361757 0.000489316 -0.000003325 13 1 0.000030111 0.000009831 0.000077959 14 1 0.000111839 0.000040855 0.000020486 15 1 0.000089001 0.000041912 0.000009898 16 1 0.000023547 0.000022876 0.000052095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282060 RMS 0.000935269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30014 NET REACTION COORDINATE UP TO THIS POINT = 6.60122 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351294 2.000013 0.197037 2 6 0 -0.605655 1.307335 -0.431338 3 6 0 -1.418932 0.204295 0.201165 4 6 0 -0.732753 -1.235103 0.195194 5 6 0 0.640028 -1.291140 -0.430344 6 6 0 1.776697 -0.980278 0.203310 7 1 0 0.944683 2.753945 -0.311810 8 1 0 -0.784126 1.495778 -1.490557 9 1 0 0.679992 -1.546892 -1.489735 10 1 0 1.789262 -0.696128 1.253180 11 1 0 2.738228 -0.989717 -0.301428 12 1 0 0.584486 1.834972 1.246599 13 1 0 -2.391778 0.130629 -0.298675 14 1 0 -1.624103 0.466785 1.245911 15 1 0 -0.664691 -1.571292 1.236779 16 1 0 -1.399104 -1.939069 -0.316615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338061 0.000000 3 C 2.521571 1.509363 0.000000 4 C 3.411911 2.621581 1.594599 0.000000 5 C 3.362835 2.881632 2.621916 1.509623 0.000000 6 C 3.303626 3.363265 3.408117 2.522368 1.337972 7 H 1.086025 2.123797 3.514333 4.356989 4.058273 8 H 2.095567 1.090554 2.220997 3.209689 3.304418 9 H 3.941291 3.304498 3.214231 2.220821 1.090558 10 H 3.233012 3.547829 3.494282 2.787541 2.123448 11 H 3.858032 4.058926 4.354337 3.514905 2.123658 12 H 1.087749 2.123748 2.786704 3.502275 3.547929 13 H 3.356303 2.143006 1.096219 2.204880 3.351210 14 H 2.711663 2.134695 1.096581 2.189734 3.320605 15 H 3.855841 3.327550 2.189540 1.096610 2.135433 16 H 4.340979 3.343929 2.205108 1.096148 2.142616 6 7 8 9 10 6 C 0.000000 7 H 3.860313 0.000000 8 H 3.944344 2.441559 0.000000 9 H 2.095284 4.467076 3.376608 0.000000 10 H 1.087716 3.881431 4.353719 3.078613 0.000000 11 H 1.085999 4.151134 4.471990 2.441077 1.844868 12 H 3.230394 1.844693 3.078989 4.351281 2.803211 13 H 4.343073 4.244282 2.422552 3.697090 4.535733 14 H 3.840110 3.775746 3.041815 4.104571 3.606033 15 H 2.716198 4.867842 4.106037 3.040172 2.605392 16 H 3.357873 5.245736 3.681645 2.419225 3.764948 11 12 13 14 15 11 H 0.000000 12 H 3.874772 0.000000 13 H 5.250919 3.761755 0.000000 14 H 4.852380 2.598038 1.757291 0.000000 15 H 3.779441 3.628109 2.870014 2.252623 0.000000 16 H 4.244881 4.541107 2.295512 2.877542 1.757172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6326769 2.9445236 2.0562049 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3517879107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544720275 A.U. after 11 cycles Convg = 0.3798D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D+01 4.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D+00 5.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-08 2.16D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-15 1.15D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002501301 0.003052380 0.000032594 2 6 0.000229778 0.000358555 -0.000330139 3 6 0.000598381 0.000222170 0.000271723 4 6 0.000512763 0.000296214 0.000151236 5 6 0.000448443 -0.000043410 -0.000330424 6 6 0.000780330 -0.003845836 0.000139369 7 1 -0.000250696 0.000282943 -0.000017229 8 1 0.000152572 -0.000158531 -0.000002358 9 1 -0.000016591 0.000214906 -0.000005510 10 1 0.000121495 -0.000580862 -0.000021777 11 1 0.000066214 -0.000371294 0.000000565 12 1 -0.000378865 0.000466036 -0.000040076 13 1 0.000026881 0.000012135 0.000076672 14 1 0.000106073 0.000040261 0.000020422 15 1 0.000082184 0.000034218 0.000008653 16 1 0.000022339 0.000020115 0.000046280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003845836 RMS 0.000836375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30013 NET REACTION COORDINATE UP TO THIS POINT = 6.90135 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335069 2.021417 0.197466 2 6 0 -0.604695 1.308420 -0.434138 3 6 0 -1.414823 0.205778 0.203171 4 6 0 -0.729329 -1.233079 0.196291 5 6 0 0.641710 -1.291007 -0.433069 6 6 0 1.783023 -1.006248 0.204572 7 1 0 0.925423 2.776297 -0.313489 8 1 0 -0.772527 1.481192 -1.497846 9 1 0 0.676935 -1.528751 -1.496902 10 1 0 1.800133 -0.741506 1.259542 11 1 0 2.743737 -1.018659 -0.301641 12 1 0 0.556414 1.872717 1.252145 13 1 0 -2.389937 0.131705 -0.292462 14 1 0 -1.615390 0.470346 1.248282 15 1 0 -0.657920 -1.568751 1.237818 16 1 0 -1.397295 -1.937471 -0.313083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338075 0.000000 3 C 2.521646 1.509400 0.000000 4 C 3.424133 2.621486 1.593819 0.000000 5 C 3.385817 2.882802 2.621926 1.509702 0.000000 6 C 3.356095 3.386272 3.419829 2.522585 1.338010 7 H 1.086019 2.123790 3.514436 4.367285 4.078941 8 H 2.095875 1.090638 2.220964 3.199880 3.289210 9 H 3.948600 3.289617 3.205353 2.220789 1.090643 10 H 3.302750 3.585240 3.514144 2.787530 2.123401 11 H 3.910607 4.079810 4.364367 3.515125 2.123668 12 H 1.087866 2.123713 2.786540 3.523340 3.585578 13 H 3.352118 2.142852 1.096351 2.204343 3.351829 14 H 2.704501 2.134107 1.096577 2.189393 3.320212 15 H 3.867513 3.328119 2.189143 1.096609 2.134957 16 H 4.351383 3.343453 2.204618 1.096270 2.142394 6 7 8 9 10 6 C 0.000000 7 H 3.912993 0.000000 8 H 3.951762 2.441932 0.000000 9 H 2.095580 4.471650 3.340763 0.000000 10 H 1.087816 3.951516 4.377460 3.078849 0.000000 11 H 1.085991 4.208099 4.477083 2.441416 1.845128 12 H 3.300063 1.844948 3.079256 4.375130 2.895005 13 H 4.353800 4.240981 2.426949 3.689646 4.552790 14 H 3.849528 3.769917 3.045234 4.097216 3.624156 15 H 2.709651 4.877803 4.098675 3.043375 2.593613 16 H 3.354037 5.254963 3.671683 2.422996 3.758594 11 12 13 14 15 11 H 0.000000 12 H 3.944450 0.000000 13 H 5.260991 3.754718 0.000000 14 H 4.860184 2.585225 1.757411 0.000000 15 H 3.774096 3.649453 2.869353 2.252725 0.000000 16 H 4.241756 4.558996 2.295049 2.878021 1.757248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6566134 2.8995645 2.0413838 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0413252575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545280804 A.U. after 11 cycles Convg = 0.6727D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D+01 4.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D+00 5.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-08 2.19D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-15 1.07D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002347365 0.002730557 0.000004548 2 6 0.000341663 0.000222002 -0.000316037 3 6 0.000548243 0.000203786 0.000295003 4 6 0.000457623 0.000263576 0.000158357 5 6 0.000422158 0.000135547 -0.000302904 6 6 0.000627505 -0.003521720 0.000127396 7 1 -0.000214847 0.000243614 -0.000023544 8 1 0.000183889 -0.000179778 0.000030672 9 1 -0.000011726 0.000256058 0.000029435 10 1 0.000104494 -0.000581203 -0.000058750 11 1 0.000058309 -0.000317735 -0.000006047 12 1 -0.000394367 0.000445375 -0.000081734 13 1 0.000024185 0.000013966 0.000075984 14 1 0.000102526 0.000040162 0.000020294 15 1 0.000076315 0.000027596 0.000007446 16 1 0.000021396 0.000018197 0.000039883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521720 RMS 0.000765817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30013 NET REACTION COORDINATE UP TO THIS POINT = 7.20148 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318755 2.042226 0.197600 2 6 0 -0.602938 1.308578 -0.436966 3 6 0 -1.410747 0.207232 0.205473 4 6 0 -0.726034 -1.231138 0.197506 5 6 0 0.643245 -1.289627 -0.435683 6 6 0 1.788891 -1.031849 0.205723 7 1 0 0.907350 2.796848 -0.315741 8 1 0 -0.758154 1.464028 -1.505338 9 1 0 0.673856 -1.506622 -1.504171 10 1 0 1.810714 -0.789515 1.266068 11 1 0 2.748573 -1.045411 -0.302412 12 1 0 0.525871 1.911483 1.257607 13 1 0 -2.388162 0.133053 -0.285894 14 1 0 -1.606432 0.474120 1.250910 15 1 0 -0.651297 -1.566667 1.238838 16 1 0 -1.395334 -1.935890 -0.309883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338070 0.000000 3 C 2.521595 1.509385 0.000000 4 C 3.436058 2.620661 1.593049 0.000000 5 C 3.406991 2.881604 2.621173 1.509726 0.000000 6 C 3.407536 3.407564 3.431181 2.522822 1.338042 7 H 1.086010 2.123821 3.514448 4.376761 4.096757 8 H 2.096197 1.090722 2.220875 3.188201 3.269663 9 H 3.951764 3.270242 3.194644 2.220650 1.090729 10 H 3.374363 3.623263 3.534993 2.787821 2.123453 11 H 3.960749 4.097804 4.373443 3.515296 2.123631 12 H 1.087936 2.123507 2.786027 3.545017 3.623273 13 H 3.347552 2.142826 1.096487 2.203942 3.351996 14 H 2.697177 2.133599 1.096567 2.189216 3.319103 15 H 3.879342 3.328317 2.188910 1.096603 2.134622 16 H 4.361313 3.342247 2.204270 1.096395 2.142262 6 7 8 9 10 6 C 0.000000 7 H 3.963327 0.000000 8 H 3.955321 2.442428 0.000000 9 H 2.095817 4.470653 3.297789 0.000000 10 H 1.087903 4.022461 4.399799 3.079109 0.000000 11 H 1.085990 4.260662 4.476768 2.441595 1.845316 12 H 3.371183 1.845215 3.079416 4.396903 2.991034 13 H 4.364224 4.237581 2.432172 3.680854 4.570588 14 H 3.858571 3.764114 3.048999 4.088218 3.643335 15 H 2.703308 4.887368 4.089870 3.046922 2.581899 16 H 3.349990 5.263194 3.659857 2.427374 3.751872 11 12 13 14 15 11 H 0.000000 12 H 4.014633 0.000000 13 H 5.270208 3.746571 0.000000 14 H 4.867016 2.571531 1.757611 0.000000 15 H 3.769121 3.672003 2.868895 2.253274 0.000000 16 H 4.238511 4.577154 2.294952 2.879026 1.757400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6812982 2.8576253 2.0277488 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7657127914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545805304 A.U. after 11 cycles Convg = 0.5845D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D+01 4.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D+00 5.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 9.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-08 2.23D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-15 9.85D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002246408 0.002489885 -0.000022600 2 6 0.000429982 0.000121500 -0.000306827 3 6 0.000513379 0.000186038 0.000313861 4 6 0.000413142 0.000236039 0.000159984 5 6 0.000411984 0.000274282 -0.000275185 6 6 0.000512624 -0.003282651 0.000114830 7 1 -0.000189801 0.000215444 -0.000026102 8 1 0.000209199 -0.000194730 0.000065478 9 1 -0.000005894 0.000287780 0.000067045 10 1 0.000080175 -0.000566311 -0.000099063 11 1 0.000052034 -0.000278193 -0.000009253 12 1 -0.000392811 0.000417827 -0.000117798 13 1 0.000022246 0.000015410 0.000075777 14 1 0.000098684 0.000040355 0.000020256 15 1 0.000070702 0.000020505 0.000006221 16 1 0.000020761 0.000016818 0.000033375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282651 RMS 0.000715937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 7.50163 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302277 2.062600 0.197426 2 6 0 -0.600533 1.308045 -0.439734 3 6 0 -1.406632 0.208624 0.208032 4 6 0 -0.722829 -1.229270 0.198764 5 6 0 0.644744 -1.287275 -0.438149 6 6 0 1.794329 -1.057183 0.206761 7 1 0 0.889885 2.816291 -0.318386 8 1 0 -0.741744 1.445181 -1.512618 9 1 0 0.671017 -1.481644 -1.511168 10 1 0 1.820474 -0.838799 1.272273 11 1 0 2.752955 -1.070654 -0.303366 12 1 0 0.493892 1.950386 1.262506 13 1 0 -2.386375 0.134627 -0.279028 14 1 0 -1.597260 0.478023 1.253748 15 1 0 -0.644868 -1.565107 1.239752 16 1 0 -1.393195 -1.934283 -0.307131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338055 0.000000 3 C 2.521450 1.509346 0.000000 4 C 3.447790 2.619276 1.592235 0.000000 5 C 3.426792 2.878612 2.619811 1.509727 0.000000 6 C 3.458230 3.427481 3.442154 2.523046 1.338057 7 H 1.085999 2.123882 3.514404 4.385756 4.112626 8 H 2.096529 1.090792 2.220763 3.175197 3.247022 9 H 3.951826 3.247642 3.182653 2.220442 1.090798 10 H 3.446497 3.660763 3.555829 2.788060 2.123445 11 H 4.009227 4.113720 4.381809 3.515447 2.123593 12 H 1.087982 2.123202 2.785254 3.566815 3.660250 13 H 3.342594 2.142888 1.096630 2.203608 3.351836 14 H 2.689784 2.133139 1.096556 2.189172 3.317435 15 H 3.891502 3.328309 2.188802 1.096595 2.134395 16 H 4.370844 3.340448 2.204002 1.096524 2.142191 6 7 8 9 10 6 C 0.000000 7 H 4.012181 0.000000 8 H 3.955977 2.443019 0.000000 9 H 2.096015 4.465745 3.249954 0.000000 10 H 1.087976 4.093395 4.420085 3.079293 0.000000 11 H 1.085990 4.310406 4.472655 2.441755 1.845512 12 H 3.442558 1.845487 3.079503 4.416273 3.088603 13 H 4.374321 4.233999 2.438054 3.671259 4.588210 14 H 3.867288 3.758322 3.052881 4.078006 3.662687 15 H 2.697172 4.896928 4.080044 3.050587 2.570310 16 H 3.345699 5.270724 3.646692 2.432192 3.744633 11 12 13 14 15 11 H 0.000000 12 H 4.084361 0.000000 13 H 5.278826 3.737545 0.000000 14 H 4.873128 2.557507 1.757847 0.000000 15 H 3.764425 3.695400 2.868560 2.254246 0.000000 16 H 4.235142 4.595162 2.295122 2.880487 1.757593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7071577 2.8180622 2.0149844 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5196913150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546298087 A.U. after 11 cycles Convg = 0.4924D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D+01 4.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D+00 5.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-05 9.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-08 2.27D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-15 9.52D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002148514 0.002275792 -0.000060116 2 6 0.000483775 0.000072702 -0.000281018 3 6 0.000489883 0.000168049 0.000323486 4 6 0.000377724 0.000213890 0.000148954 5 6 0.000414862 0.000349957 -0.000243356 6 6 0.000408582 -0.003065669 0.000092564 7 1 -0.000173560 0.000195758 -0.000026491 8 1 0.000219069 -0.000193743 0.000095642 9 1 0.000001856 0.000297273 0.000099149 10 1 0.000051469 -0.000531760 -0.000127978 11 1 0.000047052 -0.000249840 -0.000007733 12 1 -0.000369727 0.000383508 -0.000137807 13 1 0.000021493 0.000016585 0.000074531 14 1 0.000092410 0.000039267 0.000020006 15 1 0.000063519 0.000012021 0.000004114 16 1 0.000020107 0.000016207 0.000026053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065669 RMS 0.000670540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 7.80183 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285618 2.082762 0.196922 2 6 0 -0.597692 1.307195 -0.442298 3 6 0 -1.402385 0.209964 0.210817 4 6 0 -0.719661 -1.227453 0.199943 5 6 0 0.646323 -1.284373 -0.440469 6 6 0 1.799351 -1.082460 0.207704 7 1 0 0.872365 2.835400 -0.321385 8 1 0 -0.724256 1.425795 -1.519259 9 1 0 0.668681 -1.455214 -1.517618 10 1 0 1.828984 -0.888348 1.277874 11 1 0 2.757090 -1.095299 -0.304095 12 1 0 0.461589 1.988929 1.266518 13 1 0 -2.384463 0.136415 -0.271928 14 1 0 -1.587931 0.481923 1.256776 15 1 0 -0.638721 -1.564158 1.240416 16 1 0 -1.390896 -1.932528 -0.305000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338037 0.000000 3 C 2.521294 1.509307 0.000000 4 C 3.459497 2.617593 1.591351 0.000000 5 C 3.445864 2.874683 2.618095 1.509728 0.000000 6 C 3.508581 3.446559 3.452750 2.523193 1.338047 7 H 1.085992 2.123935 3.514349 4.394668 4.127688 8 H 2.096837 1.090838 2.220646 3.161551 3.222931 9 H 3.950147 3.223494 3.170114 2.220222 1.090842 10 H 3.518229 3.697047 3.575842 2.787923 2.123258 11 H 4.057002 4.128637 4.389770 3.515582 2.123602 12 H 1.088028 2.122944 2.784532 3.588599 3.696274 13 H 3.337277 2.142965 1.096781 2.203263 3.351524 14 H 2.682566 2.132721 1.096548 2.189236 3.315469 15 H 3.904268 3.328344 2.188781 1.096588 2.134243 16 H 4.380089 3.338237 2.203740 1.096656 2.142130 6 7 8 9 10 6 C 0.000000 7 H 4.060649 0.000000 8 H 3.955039 2.443581 0.000000 9 H 2.096209 4.458904 3.200076 0.000000 10 H 1.088036 4.164019 4.438270 3.079353 0.000000 11 H 1.085987 4.359229 4.466801 2.442054 1.845761 12 H 3.513421 1.845721 3.079594 4.433556 3.185690 13 H 4.384062 4.230118 2.444304 3.661518 4.604906 14 H 3.875761 3.752667 3.056664 4.067193 3.681494 15 H 2.691230 4.907007 4.069759 3.054164 2.558845 16 H 3.341131 5.277855 3.632790 2.437238 3.736767 11 12 13 14 15 11 H 0.000000 12 H 4.153145 0.000000 13 H 5.287128 3.728087 0.000000 14 H 4.878848 2.543952 1.758059 0.000000 15 H 3.759904 3.719649 2.868231 2.255596 0.000000 16 H 4.231636 4.612937 2.295386 2.882280 1.757776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7346624 2.7799742 2.0026401 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2937524471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546757327 A.U. after 11 cycles Convg = 0.4885D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D+01 4.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 4.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-05 9.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-08 2.29D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-15 9.29D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002019070 0.002064503 -0.000102862 2 6 0.000499970 0.000073814 -0.000226615 3 6 0.000469394 0.000153021 0.000322489 4 6 0.000346083 0.000194254 0.000122129 5 6 0.000423284 0.000360946 -0.000203111 6 6 0.000304133 -0.002833539 0.000066206 7 1 -0.000162163 0.000180277 -0.000027258 8 1 0.000211919 -0.000176423 0.000115983 9 1 0.000011231 0.000284385 0.000120933 10 1 0.000041634 -0.000506673 -0.000142578 11 1 0.000042629 -0.000228447 -0.000003759 12 1 -0.000350433 0.000359600 -0.000150214 13 1 0.000021792 0.000017606 0.000071394 14 1 0.000085862 0.000035673 0.000019504 15 1 0.000054750 0.000004175 0.000000536 16 1 0.000018983 0.000016830 0.000017223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833539 RMS 0.000621220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30022 NET REACTION COORDINATE UP TO THIS POINT = 8.10205 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268913 2.102750 0.196064 2 6 0 -0.594590 1.306311 -0.444516 3 6 0 -1.398022 0.211304 0.213786 4 6 0 -0.716558 -1.225706 0.200940 5 6 0 0.648027 -1.281204 -0.442552 6 6 0 1.804015 -1.107729 0.208514 7 1 0 0.854722 2.854318 -0.324847 8 1 0 -0.706216 1.406537 -1.525026 9 1 0 0.666980 -1.427909 -1.523355 10 1 0 1.836775 -0.938700 1.282903 11 1 0 2.760974 -1.119608 -0.304763 12 1 0 0.429046 2.027482 1.269655 13 1 0 -2.382403 0.138432 -0.264706 14 1 0 -1.578563 0.485675 1.259987 15 1 0 -0.633119 -1.563904 1.240727 16 1 0 -1.388513 -1.930508 -0.303724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338019 0.000000 3 C 2.521221 1.509273 0.000000 4 C 3.471281 2.615836 1.590458 0.000000 5 C 3.464492 2.870425 2.616233 1.509720 0.000000 6 C 3.558633 3.465162 3.463079 2.523344 1.338016 7 H 1.085990 2.123947 3.514328 4.403631 4.142357 8 H 2.097079 1.090874 2.220505 3.147661 3.198387 9 H 3.947203 3.198658 3.157359 2.219968 1.090879 10 H 3.590240 3.733040 3.595751 2.787925 2.123117 11 H 4.104240 4.142998 4.397439 3.515711 2.123593 12 H 1.088075 2.122805 2.784159 3.610788 3.731891 13 H 3.331716 2.143023 1.096937 2.202893 3.351194 14 H 2.675824 2.132364 1.096544 2.189396 3.313337 15 H 3.917823 3.328613 2.188846 1.096584 2.134170 16 H 4.389079 3.335736 2.203467 1.096793 2.142046 6 7 8 9 10 6 C 0.000000 7 H 4.108947 0.000000 8 H 3.953221 2.443977 0.000000 9 H 2.096361 4.450746 3.149565 0.000000 10 H 1.088098 4.235123 4.455491 3.079420 0.000000 11 H 1.085986 4.407526 4.460029 2.442300 1.845957 12 H 3.584147 1.845886 3.079713 4.449410 3.283307 13 H 4.393512 4.225947 2.450735 3.651898 4.621338 14 H 3.884117 3.747405 3.060273 4.056015 3.700527 15 H 2.685737 4.917863 4.059341 3.057597 2.548143 16 H 3.336403 5.284610 3.618422 2.442367 3.728746 11 12 13 14 15 11 H 0.000000 12 H 4.221475 0.000000 13 H 5.295149 3.718470 0.000000 14 H 4.884359 2.531355 1.758244 0.000000 15 H 3.755770 3.745275 2.867799 2.257213 0.000000 16 H 4.227979 4.630845 2.295616 2.884311 1.757938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7637224 2.7428764 1.9903868 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0787825693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547186017 A.U. after 11 cycles Convg = 0.5109D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D+01 4.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D+00 5.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-08 2.30D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-15 9.91D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001894321 0.001895322 -0.000132625 2 6 0.000497424 0.000090694 -0.000165516 3 6 0.000450782 0.000144066 0.000319808 4 6 0.000316630 0.000175883 0.000091516 5 6 0.000431040 0.000355214 -0.000158451 6 6 0.000227001 -0.002641438 0.000052164 7 1 -0.000152960 0.000166991 -0.000029199 8 1 0.000201213 -0.000157362 0.000129097 9 1 0.000020410 0.000270740 0.000138889 10 1 0.000036993 -0.000493812 -0.000165872 11 1 0.000038161 -0.000211202 -0.000002088 12 1 -0.000341306 0.000338771 -0.000169337 13 1 0.000022245 0.000018439 0.000067909 14 1 0.000082571 0.000031052 0.000019270 15 1 0.000046174 -0.000001917 -0.000003425 16 1 0.000017945 0.000018559 0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641438 RMS 0.000579833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30022 NET REACTION COORDINATE UP TO THIS POINT = 8.40227 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252248 2.122494 0.194861 2 6 0 -0.591322 1.305499 -0.446356 3 6 0 -1.393574 0.212678 0.216928 4 6 0 -0.713550 -1.224033 0.201715 5 6 0 0.649866 -1.277796 -0.444328 6 6 0 1.808388 -1.133004 0.209150 7 1 0 0.837107 2.872938 -0.328728 8 1 0 -0.687821 1.387622 -1.529878 9 1 0 0.665942 -1.399616 -1.528306 10 1 0 1.844176 -0.990347 1.287312 11 1 0 2.764586 -1.143507 -0.305578 12 1 0 0.396091 2.066003 1.271924 13 1 0 -2.380242 0.140687 -0.257331 14 1 0 -1.569102 0.489229 1.263405 15 1 0 -0.628213 -1.564374 1.240646 16 1 0 -1.386067 -1.928164 -0.303441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338002 0.000000 3 C 2.521233 1.509242 0.000000 4 C 3.483110 2.614091 1.589591 0.000000 5 C 3.482619 2.866002 2.614272 1.509690 0.000000 6 C 3.608330 3.483474 3.473252 2.523591 1.337973 7 H 1.085988 2.123937 3.514351 4.412605 4.156563 8 H 2.097258 1.090906 2.220340 3.133659 3.173685 9 H 3.942804 3.173165 3.144350 2.219640 1.090920 10 H 3.662986 3.769372 3.616077 2.788385 2.123106 11 H 4.150789 4.156870 4.404832 3.515859 2.123518 12 H 1.088094 2.122695 2.784013 3.633316 3.767083 13 H 3.325965 2.143072 1.097096 2.202509 3.350913 14 H 2.669580 2.132049 1.096543 2.189617 3.310974 15 H 3.932159 3.329190 2.188993 1.096582 2.134186 16 H 4.397751 3.332960 2.203189 1.096933 2.141927 6 7 8 9 10 6 C 0.000000 7 H 4.156954 0.000000 8 H 3.950801 2.444245 0.000000 9 H 2.096430 4.441059 3.098608 0.000000 10 H 1.088147 4.307058 4.472393 3.079520 0.000000 11 H 1.085988 4.455059 4.452487 2.442328 1.846053 12 H 3.654821 1.846002 3.079798 4.463700 3.382079 13 H 4.402785 4.221567 2.457339 3.642410 4.637981 14 H 3.892368 3.742565 3.063690 4.044355 3.720240 15 H 2.680874 4.929486 4.048905 3.060895 2.538580 16 H 3.331602 5.290909 3.603627 2.447529 3.720815 11 12 13 14 15 11 H 0.000000 12 H 4.289433 0.000000 13 H 5.302900 3.708570 0.000000 14 H 4.889621 2.519578 1.758427 0.000000 15 H 3.752202 3.772242 2.867189 2.258999 0.000000 16 H 4.224170 4.648788 2.295790 2.886572 1.758093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7942477 2.7066908 1.9781444 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8723099190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547591154 A.U. after 11 cycles Convg = 0.4883D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D+01 4.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D+00 5.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 4.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-05 9.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-08 2.31D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-11 5.09D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-15 1.00D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 58.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001802733 0.001770440 -0.000155889 2 6 0.000489492 0.000106301 -0.000116448 3 6 0.000438656 0.000139830 0.000323057 4 6 0.000292151 0.000161231 0.000063387 5 6 0.000441143 0.000358833 -0.000121153 6 6 0.000178729 -0.002516187 0.000046016 7 1 -0.000146138 0.000156977 -0.000031001 8 1 0.000192152 -0.000142149 0.000137990 9 1 0.000029042 0.000264345 0.000158056 10 1 0.000021924 -0.000472302 -0.000194002 11 1 0.000034829 -0.000198505 -0.000001928 12 1 -0.000329635 0.000311079 -0.000186147 13 1 0.000022499 0.000019329 0.000066447 14 1 0.000081685 0.000027238 0.000019698 15 1 0.000038721 -0.000007354 -0.000007169 16 1 0.000017484 0.000020895 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516187 RMS 0.000551215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30022 NET REACTION COORDINATE UP TO THIS POINT = 8.70248 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235573 2.141986 0.193323 2 6 0 -0.587980 1.304818 -0.447858 3 6 0 -1.388997 0.214096 0.220288 4 6 0 -0.710606 -1.222399 0.202215 5 6 0 0.651896 -1.274164 -0.445827 6 6 0 1.812490 -1.158366 0.209652 7 1 0 0.819394 2.891396 -0.332891 8 1 0 -0.669377 1.369251 -1.533835 9 1 0 0.665679 -1.370500 -1.532435 10 1 0 1.850850 -1.042756 1.290980 11 1 0 2.768026 -1.167243 -0.306337 12 1 0 0.362901 2.103989 1.273255 13 1 0 -2.378025 0.143192 -0.249573 14 1 0 -1.559303 0.492593 1.267111 15 1 0 -0.623974 -1.565588 1.240100 16 1 0 -1.383528 -1.925432 -0.304238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337984 0.000000 3 C 2.521252 1.509212 0.000000 4 C 3.494913 2.612367 1.588729 0.000000 5 C 3.500275 2.861547 2.612255 1.509652 0.000000 6 C 3.657767 3.501692 3.483286 2.523919 1.337923 7 H 1.085985 2.123946 3.514389 4.421600 4.170456 8 H 2.097409 1.090927 2.220176 3.119650 3.149153 9 H 3.937104 3.147268 3.131242 2.219258 1.090957 10 H 3.735847 3.805595 3.636298 2.789038 2.123096 11 H 4.196901 4.170598 4.412060 3.516042 2.123416 12 H 1.088077 2.122518 2.783807 3.655736 3.801406 13 H 3.319974 2.143118 1.097257 2.202098 3.350796 14 H 2.663662 2.131736 1.096541 2.189860 3.308321 15 H 3.947236 3.330125 2.189190 1.096581 2.134273 16 H 4.406013 3.329871 2.202894 1.097076 2.141763 6 7 8 9 10 6 C 0.000000 7 H 4.204897 0.000000 8 H 3.948196 2.444510 0.000000 9 H 2.096435 4.430157 3.047722 0.000000 10 H 1.088167 4.379316 4.488752 3.079564 0.000000 11 H 1.085990 4.502268 4.444805 2.442231 1.846112 12 H 3.724986 1.846104 3.079804 4.476120 3.480849 13 H 4.411955 4.216996 2.464148 3.633336 4.654369 14 H 3.900368 3.737976 3.066887 4.032260 3.739921 15 H 2.676567 4.941894 4.038571 3.064019 2.529959 16 H 3.326711 5.296746 3.588434 2.452686 3.712821 11 12 13 14 15 11 H 0.000000 12 H 4.356684 0.000000 13 H 5.310584 3.698163 0.000000 14 H 4.894545 2.508287 1.758612 0.000000 15 H 3.749108 3.800108 2.866313 2.260903 0.000000 16 H 4.220220 4.666342 2.295913 2.889097 1.758235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8265179 2.6712848 1.9658971 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6743873093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547977387 A.U. after 11 cycles Convg = 0.5643D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D+01 4.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D+00 5.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 9.60D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-08 2.30D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-12 5.15D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-15 9.73D-09. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001729386 0.001660427 -0.000185320 2 6 0.000471771 0.000125714 -0.000077706 3 6 0.000431497 0.000137663 0.000331196 4 6 0.000272598 0.000148801 0.000031857 5 6 0.000457771 0.000357760 -0.000090715 6 6 0.000136843 -0.002412030 0.000040655 7 1 -0.000141597 0.000149390 -0.000032668 8 1 0.000181001 -0.000127454 0.000141817 9 1 0.000037868 0.000256372 0.000174601 10 1 0.000008789 -0.000451768 -0.000210476 11 1 0.000032719 -0.000189514 -0.000000501 12 1 -0.000312708 0.000288550 -0.000189888 13 1 0.000022764 0.000020326 0.000067523 14 1 0.000080259 0.000024237 0.000020613 15 1 0.000032233 -0.000012215 -0.000011488 16 1 0.000017580 0.000023740 -0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412030 RMS 0.000527393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30022 NET REACTION COORDINATE UP TO THIS POINT = 9.00270 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218877 2.161230 0.191402 2 6 0 -0.584689 1.304333 -0.449041 3 6 0 -1.384281 0.215553 0.223896 4 6 0 -0.707695 -1.220803 0.202371 5 6 0 0.654196 -1.270353 -0.447048 6 6 0 1.816338 -1.183833 0.210113 7 1 0 0.801417 2.909788 -0.337432 8 1 0 -0.651240 1.351625 -1.536919 9 1 0 0.666368 -1.340720 -1.535695 10 1 0 1.856660 -1.095795 1.293966 11 1 0 2.771376 -1.190948 -0.306827 12 1 0 0.329791 2.141328 1.273599 13 1 0 -2.375783 0.145914 -0.241298 14 1 0 -1.549089 0.495727 1.271152 15 1 0 -0.620402 -1.567589 1.239006 16 1 0 -1.380860 -1.922276 -0.306233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337968 0.000000 3 C 2.521275 1.509183 0.000000 4 C 3.506680 2.610705 1.587876 0.000000 5 C 3.517510 2.857244 2.610262 1.509618 0.000000 6 C 3.706977 3.519997 3.493197 2.524316 1.337879 7 H 1.085982 2.123966 3.514437 4.430642 4.184168 8 H 2.097536 1.090937 2.220017 3.105753 3.125180 9 H 3.930237 3.121260 3.118221 2.218853 1.090988 10 H 3.808700 3.841728 3.656280 2.789825 2.123092 11 H 4.242710 4.184474 4.419207 3.516264 2.123304 12 H 1.088048 2.122339 2.783618 3.678020 3.834765 13 H 3.313757 2.143154 1.097420 2.201653 3.350957 14 H 2.658094 2.131426 1.096543 2.190140 3.305407 15 H 3.963074 3.331473 2.189418 1.096581 2.134415 16 H 4.413822 3.326453 2.202580 1.097221 2.141562 6 7 8 9 10 6 C 0.000000 7 H 4.252952 0.000000 8 H 3.945834 2.444761 0.000000 9 H 2.096400 4.418245 2.997468 0.000000 10 H 1.088170 4.451931 4.504813 3.079573 0.000000 11 H 1.085991 4.549474 4.437579 2.442050 1.846158 12 H 3.794406 1.846180 3.079783 4.486655 3.579205 13 H 4.421072 4.212225 2.471117 3.624945 4.670380 14 H 3.908046 3.733645 3.069846 4.019849 3.759334 15 H 2.672750 4.955162 4.028463 3.066955 2.522191 16 H 3.321745 5.302089 3.572864 2.457830 3.704760 11 12 13 14 15 11 H 0.000000 12 H 4.423024 0.000000 13 H 5.318340 3.687373 0.000000 14 H 4.899113 2.497638 1.758777 0.000000 15 H 3.746414 3.828855 2.865092 2.262911 0.000000 16 H 4.216148 4.683490 2.295974 2.891918 1.758369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8606145 2.6365168 1.9535835 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4825642237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548346610 A.U. after 11 cycles Convg = 0.5314D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D+01 4.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D+00 5.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-05 9.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-08 2.29D-05. 16 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-12 5.18D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-15 9.46D-09. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001661503 0.001560685 -0.000219216 2 6 0.000441195 0.000149770 -0.000044453 3 6 0.000424284 0.000135031 0.000341197 4 6 0.000257010 0.000136507 -0.000003978 5 6 0.000479509 0.000352278 -0.000062415 6 6 0.000098509 -0.002315886 0.000044468 7 1 -0.000138929 0.000142529 -0.000035409 8 1 0.000167369 -0.000112652 0.000141238 9 1 0.000046901 0.000246534 0.000189608 10 1 -0.000002704 -0.000426531 -0.000222150 11 1 0.000031288 -0.000181808 0.000002389 12 1 -0.000289223 0.000261131 -0.000187886 13 1 0.000023114 0.000021052 0.000069831 14 1 0.000078711 0.000021212 0.000021731 15 1 0.000026113 -0.000016948 -0.000016761 16 1 0.000018357 0.000027096 -0.000018192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315886 RMS 0.000505476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30021 NET REACTION COORDINATE UP TO THIS POINT = 9.30291 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202126 2.180252 0.189027 2 6 0 -0.581639 1.304162 -0.449951 3 6 0 -1.379390 0.217039 0.227788 4 6 0 -0.704772 -1.219236 0.202092 5 6 0 0.656871 -1.266414 -0.447971 6 6 0 1.819965 -1.209486 0.210675 7 1 0 0.782865 2.928340 -0.342441 8 1 0 -0.634034 1.335125 -1.539182 9 1 0 0.668230 -1.310509 -1.538029 10 1 0 1.861467 -1.149103 1.296367 11 1 0 2.774739 -1.214887 -0.306775 12 1 0 0.297404 2.177495 1.272855 13 1 0 -2.373551 0.148815 -0.232302 14 1 0 -1.538301 0.498588 1.275594 15 1 0 -0.617531 -1.570461 1.237239 16 1 0 -1.377994 -1.918621 -0.309620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337952 0.000000 3 C 2.521289 1.509163 0.000000 4 C 3.518402 2.609187 1.587027 0.000000 5 C 3.534412 2.853378 2.608379 1.509596 0.000000 6 C 3.756088 3.538722 3.503019 2.524771 1.337850 7 H 1.085980 2.124002 3.514493 4.439816 4.197972 8 H 2.097644 1.090930 2.219877 3.092216 3.102448 9 H 3.922422 3.095576 3.105521 2.218442 1.091009 10 H 3.881265 3.877744 3.675780 2.790688 2.123094 11 H 4.288488 4.198973 4.426393 3.516527 2.123195 12 H 1.088011 2.122142 2.783378 3.699820 3.866648 13 H 3.307320 2.143163 1.097585 2.201155 3.351544 14 H 2.652867 2.131117 1.096550 2.190456 3.302225 15 H 3.979753 3.333370 2.189652 1.096585 2.134590 16 H 4.421107 3.322680 2.202238 1.097368 2.141306 6 7 8 9 10 6 C 0.000000 7 H 4.301525 0.000000 8 H 3.944510 2.445021 0.000000 9 H 2.096346 4.405725 2.948775 0.000000 10 H 1.088161 4.524888 4.520979 3.079556 0.000000 11 H 1.085991 4.597300 4.431831 2.441825 1.846201 12 H 3.862390 1.846245 3.079727 4.494969 3.676017 13 H 4.430214 4.207238 2.478142 3.617593 4.685808 14 H 3.915293 3.729550 3.072533 4.007254 3.778060 15 H 2.669368 4.969478 4.018858 3.069668 2.515247 16 H 3.316703 5.306922 3.556988 2.462888 3.696682 11 12 13 14 15 11 H 0.000000 12 H 4.487836 0.000000 13 H 5.326361 3.676281 0.000000 14 H 4.903285 2.487679 1.758902 0.000000 15 H 3.744049 3.858180 2.863402 2.265007 0.000000 16 H 4.211940 4.699931 2.295954 2.895083 1.758491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8967072 2.6021605 1.9411079 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2938893381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548696031 A.U. after 11 cycles Convg = 0.4633D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D+01 4.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D+00 5.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 9.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-08 2.27D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-12 5.17D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 9.38D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575992 0.001445472 -0.000259974 2 6 0.000387868 0.000182585 -0.000015170 3 6 0.000417203 0.000130500 0.000350812 4 6 0.000243478 0.000124615 -0.000045697 5 6 0.000508203 0.000334976 -0.000031433 6 6 0.000056666 -0.002200580 0.000051607 7 1 -0.000137263 0.000135225 -0.000038825 8 1 0.000146504 -0.000094028 0.000133257 9 1 0.000056212 0.000229061 0.000202122 10 1 -0.000020656 -0.000384843 -0.000224350 11 1 0.000030563 -0.000173875 0.000006855 12 1 -0.000254300 0.000223869 -0.000174207 13 1 0.000023641 0.000021198 0.000073135 14 1 0.000079107 0.000017165 0.000022323 15 1 0.000018921 -0.000022446 -0.000023322 16 1 0.000019845 0.000031107 -0.000027133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200580 RMS 0.000478953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 9.60310 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185284 2.199109 0.186085 2 6 0 -0.579120 1.304505 -0.450660 3 6 0 -1.374172 0.218565 0.232102 4 6 0 -0.701779 -1.217688 0.201166 5 6 0 0.660072 -1.262521 -0.448615 6 6 0 1.823350 -1.235413 0.211572 7 1 0 0.763240 2.947437 -0.348070 8 1 0 -0.618788 1.320375 -1.540726 9 1 0 0.671608 -1.280604 -1.539412 10 1 0 1.864771 -1.201877 1.298409 11 1 0 2.778265 -1.239519 -0.305624 12 1 0 0.266633 2.211839 1.270935 13 1 0 -2.371386 0.151919 -0.221978 14 1 0 -1.526316 0.501099 1.280662 15 1 0 -0.615515 -1.574489 1.234498 16 1 0 -1.374872 -1.914253 -0.314864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337936 0.000000 3 C 2.521225 1.509152 0.000000 4 C 3.530100 2.607946 1.586156 0.000000 5 C 3.551218 2.850478 2.606749 1.509590 0.000000 6 C 3.805240 3.558314 3.512637 2.525212 1.337833 7 H 1.085979 2.124072 3.514524 4.449293 4.212422 8 H 2.097756 1.090902 2.219799 3.079421 3.082132 9 H 3.914364 3.071236 3.093701 2.218053 1.091008 10 H 3.952802 3.913285 3.693970 2.791303 2.122986 11 H 4.334684 4.214870 4.433722 3.516819 2.123138 12 H 1.087970 2.121896 2.782904 3.720737 3.896514 13 H 3.300616 2.143122 1.097756 2.200559 3.352870 14 H 2.647812 2.130756 1.096563 2.190754 3.298643 15 H 3.997560 3.336119 2.189839 1.096596 2.134787 16 H 4.427728 3.318443 2.201836 1.097517 2.140944 6 7 8 9 10 6 C 0.000000 7 H 4.351238 0.000000 8 H 3.945457 2.445355 0.000000 9 H 2.096306 4.393634 2.903483 0.000000 10 H 1.088143 4.597943 4.537676 3.079458 0.000000 11 H 1.085989 4.646798 4.429277 2.441705 1.846296 12 H 3.927997 1.846321 3.079629 4.501023 3.769384 13 H 4.439422 4.201989 2.485153 3.612141 4.699933 14 H 3.921567 3.725508 3.074906 3.994765 3.794722 15 H 2.666348 4.985309 4.010250 3.072072 2.508933 16 H 3.311583 5.311182 3.540793 2.467612 3.688552 11 12 13 14 15 11 H 0.000000 12 H 4.550352 0.000000 13 H 5.334979 3.664861 0.000000 14 H 4.906676 2.478183 1.758976 0.000000 15 H 3.741914 3.887903 2.860924 2.267102 0.000000 16 H 4.207600 4.715287 2.295807 2.898717 1.758575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9351754 2.5678675 1.9283547 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1049792520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913438. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549019821 A.U. after 11 cycles Convg = 0.4487D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D+01 4.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D+00 5.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 4.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-05 9.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-08 2.26D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-12 5.15D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-15 9.42D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001448865 0.001297580 -0.000306042 2 6 0.000306833 0.000223479 0.000012303 3 6 0.000412564 0.000124844 0.000364664 4 6 0.000226203 0.000110289 -0.000099664 5 6 0.000538176 0.000297030 0.000005381 6 6 0.000001711 -0.002031254 0.000063433 7 1 -0.000135158 0.000125237 -0.000042454 8 1 0.000115354 -0.000070148 0.000114489 9 1 0.000065401 0.000198870 0.000205641 10 1 -0.000032544 -0.000350326 -0.000212820 11 1 0.000029721 -0.000163779 0.000013511 12 1 -0.000221066 0.000197155 -0.000149911 13 1 0.000025302 0.000021240 0.000079786 14 1 0.000084941 0.000011128 0.000021716 15 1 0.000009776 -0.000028261 -0.000032917 16 1 0.000021652 0.000036915 -0.000037116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031254 RMS 0.000442569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 9.90327 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168536 2.217698 0.182394 2 6 0 -0.577375 1.305455 -0.451220 3 6 0 -1.368495 0.220152 0.237073 4 6 0 -0.698788 -1.216236 0.199303 5 6 0 0.663870 -1.258765 -0.448937 6 6 0 1.826427 -1.261441 0.213038 7 1 0 0.742540 2.966954 -0.354724 8 1 0 -0.606287 1.307620 -1.541702 9 1 0 0.676794 -1.251322 -1.539829 10 1 0 1.866463 -1.254361 1.300418 11 1 0 2.781952 -1.264602 -0.303034 12 1 0 0.237818 2.244566 1.267790 13 1 0 -2.369443 0.155335 -0.209423 14 1 0 -1.512237 0.503135 1.286718 15 1 0 -0.614820 -1.580190 1.230351 16 1 0 -1.371563 -1.908861 -0.322734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337923 0.000000 3 C 2.521040 1.509139 0.000000 4 C 3.541813 2.607076 1.585290 0.000000 5 C 3.567874 2.848845 2.605439 1.509590 0.000000 6 C 3.854082 3.578890 3.521820 2.525657 1.337818 7 H 1.085983 2.124163 3.514486 4.459086 4.227500 8 H 2.097880 1.090867 2.219817 3.067491 3.064925 9 H 3.906210 3.048790 3.083152 2.217665 1.090994 10 H 4.023446 3.948827 3.710773 2.791849 2.122850 11 H 4.380867 4.232284 4.440993 3.517134 2.123109 12 H 1.087937 2.121666 2.782242 3.741129 3.924538 13 H 3.293660 2.143070 1.097933 2.199852 3.355299 14 H 2.642775 2.130285 1.096584 2.190984 3.294273 15 H 4.016941 3.340064 2.189945 1.096619 2.135035 16 H 4.433458 3.313468 2.201384 1.097669 2.140453 6 7 8 9 10 6 C 0.000000 7 H 4.401873 0.000000 8 H 3.949340 2.445739 0.000000 9 H 2.096259 4.382083 2.862602 0.000000 10 H 1.088140 4.671423 4.555863 3.079339 0.000000 11 H 1.085987 4.697652 4.430665 2.441624 1.846425 12 H 3.991023 1.846385 3.079550 4.505182 3.859539 13 H 4.448713 4.196516 2.492278 3.609463 4.712723 14 H 3.925965 3.721392 3.076996 3.982380 3.808490 15 H 2.663872 5.003139 4.002974 3.074137 2.503565 16 H 3.306561 5.314511 3.523816 2.471729 3.680734 11 12 13 14 15 11 H 0.000000 12 H 4.610246 0.000000 13 H 5.344329 3.653061 0.000000 14 H 4.908388 2.468934 1.759035 0.000000 15 H 3.740177 3.918820 2.857218 2.269092 0.000000 16 H 4.203230 4.729781 2.295541 2.903076 1.758624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9758178 2.5337149 1.9153514 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9139638378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549317506 A.U. after 11 cycles Convg = 0.4918D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D+01 4.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D+00 5.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 4.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-05 9.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-08 2.24D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-12 5.11D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-15 9.58D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311776 0.001164129 -0.000351980 2 6 0.000218489 0.000249717 0.000034685 3 6 0.000410790 0.000119633 0.000396113 4 6 0.000198341 0.000087456 -0.000166029 5 6 0.000561727 0.000265242 0.000044218 6 6 -0.000049525 -0.001857459 0.000096928 7 1 -0.000132804 0.000112521 -0.000047031 8 1 0.000083536 -0.000050107 0.000091231 9 1 0.000074200 0.000171212 0.000206164 10 1 -0.000036322 -0.000328054 -0.000209903 11 1 0.000027923 -0.000151010 0.000021551 12 1 -0.000193196 0.000178905 -0.000131679 13 1 0.000029775 0.000022030 0.000093133 14 1 0.000095502 0.000004013 0.000019248 15 1 -0.000001357 -0.000034787 -0.000048045 16 1 0.000024697 0.000046558 -0.000048604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857459 RMS 0.000408123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30011 NET REACTION COORDINATE UP TO THIS POINT = 10.20337 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152162 2.235803 0.177750 2 6 0 -0.576518 1.306881 -0.451661 3 6 0 -1.362307 0.221777 0.242980 4 6 0 -0.695981 -1.214997 0.196258 5 6 0 0.668242 -1.254971 -0.448837 6 6 0 1.829150 -1.287253 0.215211 7 1 0 0.721086 2.986420 -0.362875 8 1 0 -0.596942 1.296615 -1.542259 9 1 0 0.683915 -1.222147 -1.539212 10 1 0 1.866728 -1.307060 1.302537 11 1 0 2.785701 -1.289321 -0.298967 12 1 0 0.211301 2.275848 1.263305 13 1 0 -2.367904 0.159194 -0.193742 14 1 0 -1.495303 0.504582 1.294123 15 1 0 -0.616025 -1.588187 1.224364 16 1 0 -1.368159 -1.902145 -0.334048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337919 0.000000 3 C 2.520748 1.509120 0.000000 4 C 3.553548 2.606518 1.584453 0.000000 5 C 3.583915 2.848248 2.604328 1.509586 0.000000 6 C 3.902001 3.600206 3.530346 2.526236 1.337801 7 H 1.085991 2.124267 3.514376 4.469073 4.242591 8 H 2.098013 1.090837 2.219941 3.056214 3.050713 9 H 3.897195 3.027777 3.073784 2.217210 1.090981 10 H 4.093502 3.984890 3.726482 2.792813 2.122826 11 H 4.425979 4.250658 4.447820 3.517511 2.123035 12 H 1.087903 2.121477 2.781459 3.761349 3.950558 13 H 3.286493 2.143075 1.098120 2.199051 3.359035 14 H 2.637718 2.129698 1.096616 2.191158 3.288596 15 H 4.038367 3.345450 2.189982 1.096661 2.135410 16 H 4.438009 3.307321 2.200918 1.097825 2.139845 6 7 8 9 10 6 C 0.000000 7 H 4.452670 0.000000 8 H 3.956134 2.446136 0.000000 9 H 2.096140 4.370032 2.825732 0.000000 10 H 1.088155 4.745531 4.576205 3.079252 0.000000 11 H 1.085990 4.748545 4.435664 2.441358 1.846521 12 H 4.051126 1.846417 3.079504 4.507042 3.947050 13 H 4.458107 4.190903 2.499706 3.609984 4.724495 14 H 3.927685 3.717195 3.078868 3.969681 3.819079 15 H 2.662298 5.023367 3.997080 3.075902 2.499841 16 H 3.301903 5.316375 3.505227 2.475040 3.673830 11 12 13 14 15 11 H 0.000000 12 H 4.666761 0.000000 13 H 5.354336 3.640811 0.000000 14 H 4.907445 2.459843 1.759110 0.000000 15 H 3.739197 3.951803 2.851920 2.271052 0.000000 16 H 4.198969 4.743612 2.295277 2.908512 1.758670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0179001 2.5002685 1.9023224 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7235556665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549595249 A.U. after 11 cycles Convg = 0.5295D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D+01 4.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D+00 5.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-02 4.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-08 2.22D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-12 5.05D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-15 9.68D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196429 0.001069350 -0.000406346 2 6 0.000131363 0.000257388 0.000047510 3 6 0.000416564 0.000113663 0.000454544 4 6 0.000161932 0.000057657 -0.000241507 5 6 0.000582041 0.000257390 0.000077803 6 6 -0.000087156 -0.001729344 0.000147584 7 1 -0.000132401 0.000099842 -0.000053149 8 1 0.000055770 -0.000038137 0.000069496 9 1 0.000083046 0.000156736 0.000213301 10 1 -0.000044556 -0.000304459 -0.000219184 11 1 0.000026134 -0.000138020 0.000030729 12 1 -0.000161969 0.000157946 -0.000116517 13 1 0.000039100 0.000023749 0.000114622 14 1 0.000109916 -0.000004043 0.000013374 15 1 -0.000014492 -0.000041875 -0.000071647 16 1 0.000031134 0.000062157 -0.000060613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729344 RMS 0.000385297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30004 NET REACTION COORDINATE UP TO THIS POINT = 10.50341 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136465 2.253137 0.171996 2 6 0 -0.576738 1.308680 -0.452018 3 6 0 -1.355537 0.223381 0.250120 4 6 0 -0.693495 -1.214035 0.191788 5 6 0 0.673169 -1.250924 -0.448292 6 6 0 1.831447 -1.312568 0.218222 7 1 0 0.699031 3.005507 -0.372849 8 1 0 -0.591557 1.287360 -1.542521 9 1 0 0.693086 -1.192565 -1.537513 10 1 0 1.865367 -1.359668 1.304841 11 1 0 2.789489 -1.313047 -0.293190 12 1 0 0.188205 2.305005 1.257385 13 1 0 -2.366896 0.163570 -0.174005 14 1 0 -1.474768 0.505299 1.303201 15 1 0 -0.619571 -1.599031 1.216050 16 1 0 -1.364691 -1.893766 -0.349543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337928 0.000000 3 C 2.520334 1.509106 0.000000 4 C 3.565180 2.606187 1.583624 0.000000 5 C 3.598785 2.848483 2.603268 1.509581 0.000000 6 C 3.948336 3.622088 3.537941 2.527002 1.337778 7 H 1.086001 2.124401 3.514196 4.479116 4.257179 8 H 2.098168 1.090812 2.220198 3.045520 3.039696 9 H 3.886529 3.007820 3.065516 2.216653 1.090965 10 H 4.162307 4.021258 3.740682 2.794256 2.122884 11 H 4.469072 4.269680 4.453879 3.517979 2.122904 12 H 1.087859 2.121287 2.780446 3.781075 3.973557 13 H 3.279150 2.143183 1.098320 2.198152 3.364227 14 H 2.632610 2.129007 1.096665 2.191287 3.281110 15 H 4.062123 3.352473 2.189944 1.096722 2.135975 16 H 4.440977 3.299550 2.200452 1.097988 2.139129 6 7 8 9 10 6 C 0.000000 7 H 4.503056 0.000000 8 H 3.966206 2.446586 0.000000 9 H 2.095919 4.356637 2.792912 0.000000 10 H 1.088168 4.819724 4.598989 3.079147 0.000000 11 H 1.085995 4.798570 4.444594 2.440853 1.846586 12 H 4.106938 1.846432 3.079464 4.505480 4.030503 13 H 4.467540 4.185219 2.507502 3.614104 4.734901 14 H 3.925924 3.712895 3.080554 3.956260 3.825520 15 H 2.661806 5.046295 3.992712 3.077400 2.498018 16 H 3.297795 5.316237 3.484321 2.477378 3.668177 11 12 13 14 15 11 H 0.000000 12 H 4.718184 0.000000 13 H 5.364970 3.628107 0.000000 14 H 4.902931 2.450819 1.759207 0.000000 15 H 3.739155 3.986942 2.844673 2.273140 0.000000 16 H 4.194952 4.756404 2.295182 2.915338 1.758737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0607379 2.4681294 1.8895711 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5388989590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549860944 A.U. after 11 cycles Convg = 0.5520D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D+00 5.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 9.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-08 2.20D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-12 4.96D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-15 9.82D-09. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090953 0.000995249 -0.000474550 2 6 0.000031299 0.000257352 0.000052079 3 6 0.000431155 0.000106331 0.000540435 4 6 0.000119991 0.000024409 -0.000329755 5 6 0.000603842 0.000263843 0.000103113 6 6 -0.000118856 -0.001635280 0.000208076 7 1 -0.000135520 0.000087545 -0.000059865 8 1 0.000026518 -0.000030795 0.000047906 9 1 0.000092191 0.000151703 0.000226088 10 1 -0.000054776 -0.000283530 -0.000227125 11 1 0.000024510 -0.000126574 0.000042559 12 1 -0.000128147 0.000140442 -0.000096825 13 1 0.000056162 0.000025956 0.000145378 14 1 0.000130171 -0.000014542 0.000001290 15 1 -0.000030293 -0.000048014 -0.000107113 16 1 0.000042704 0.000085905 -0.000071691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635280 RMS 0.000372255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29993 NET REACTION COORDINATE UP TO THIS POINT = 10.80334 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121858 2.269308 0.165063 2 6 0 -0.578308 1.310811 -0.452317 3 6 0 -1.348130 0.224896 0.258710 4 6 0 -0.691441 -1.213370 0.185650 5 6 0 0.678621 -1.246516 -0.447324 6 6 0 1.833223 -1.336995 0.222203 7 1 0 0.676594 3.023836 -0.384832 8 1 0 -0.591155 1.280058 -1.542605 9 1 0 0.704395 -1.162371 -1.534710 10 1 0 1.862118 -1.411562 1.307441 11 1 0 2.793299 -1.335175 -0.285394 12 1 0 0.169834 2.331243 1.250055 13 1 0 -2.366481 0.168444 -0.149407 14 1 0 -1.449989 0.505104 1.314144 15 1 0 -0.625815 -1.613073 1.204919 16 1 0 -1.361197 -1.883362 -0.369775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337949 0.000000 3 C 2.519773 1.509104 0.000000 4 C 3.576440 2.606010 1.582778 0.000000 5 C 3.611928 2.849529 2.602164 1.509578 0.000000 6 C 3.992175 3.644357 3.544269 2.527953 1.337744 7 H 1.086015 2.124568 3.513931 4.488973 4.270809 8 H 2.098365 1.090798 2.220611 3.035474 3.032417 9 H 3.873629 2.988901 3.058386 2.215987 1.090941 10 H 4.228751 4.057554 3.752802 2.796133 2.122994 11 H 4.509081 4.289154 4.458846 3.518541 2.122721 12 H 1.087816 2.121100 2.779150 3.799872 3.992532 13 H 3.271751 2.143436 1.098538 2.197142 3.370982 14 H 2.627452 2.128233 1.096737 2.191357 3.271380 15 H 4.088178 3.361218 2.189790 1.096804 2.136779 16 H 4.441866 3.289752 2.199981 1.098162 2.138327 6 7 8 9 10 6 C 0.000000 7 H 4.552266 0.000000 8 H 3.980091 2.447118 0.000000 9 H 2.095588 4.341350 2.764774 0.000000 10 H 1.088180 4.893057 4.624514 3.079000 0.000000 11 H 1.086004 4.846783 4.458089 2.440118 1.846634 12 H 4.156839 1.846441 3.079455 4.499556 4.108005 13 H 4.476824 4.179592 2.515645 3.622211 4.743403 14 H 3.919840 3.708488 3.082071 3.941803 3.826710 15 H 2.662483 5.071932 3.990025 3.078662 2.498185 16 H 3.294430 5.313511 3.460596 2.478623 3.664069 11 12 13 14 15 11 H 0.000000 12 H 4.762645 0.000000 13 H 5.376123 3.615119 0.000000 14 H 4.893940 2.441867 1.759340 0.000000 15 H 3.740134 4.024018 2.835123 2.275493 0.000000 16 H 4.191356 4.767682 2.295445 2.923737 1.758836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1034279 2.4379286 1.8774411 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3650686400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550122942 A.U. after 11 cycles Convg = 0.5549D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D+01 4.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D+00 5.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-02 4.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 9.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-08 2.17D-05. 15 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-12 4.85D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-15 9.76D-09. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 59.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985399 0.000934584 -0.000552981 2 6 -0.000089521 0.000252266 0.000050030 3 6 0.000453710 0.000096610 0.000652986 4 6 0.000071381 -0.000011661 -0.000436113 5 6 0.000625466 0.000281288 0.000122523 6 6 -0.000145672 -0.001561265 0.000284129 7 1 -0.000142040 0.000074948 -0.000066363 8 1 -0.000007150 -0.000025930 0.000029510 9 1 0.000101412 0.000152556 0.000241660 10 1 -0.000063752 -0.000272567 -0.000232429 11 1 0.000022319 -0.000116227 0.000058184 12 1 -0.000093821 0.000128349 -0.000079325 13 1 0.000083822 0.000027994 0.000186081 14 1 0.000157896 -0.000028822 -0.000020263 15 1 -0.000049263 -0.000051645 -0.000156911 16 1 0.000060613 0.000119521 -0.000080719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561265 RMS 0.000368390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29982 NET REACTION COORDINATE UP TO THIS POINT = 11.10317 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108775 2.283889 0.157017 2 6 0 -0.581411 1.313194 -0.452575 3 6 0 -1.340113 0.226233 0.268758 4 6 0 -0.689912 -1.212980 0.177741 5 6 0 0.684497 -1.241695 -0.445950 6 6 0 1.834401 -1.360034 0.227211 7 1 0 0.654178 3.040920 -0.398775 8 1 0 -0.596411 1.274818 -1.542601 9 1 0 0.717737 -1.131509 -1.530772 10 1 0 1.856904 -1.462181 1.310367 11 1 0 2.797082 -1.354992 -0.275431 12 1 0 0.157161 2.353933 1.241468 13 1 0 -2.366580 0.173665 -0.119695 14 1 0 -1.420772 0.503821 1.326814 15 1 0 -0.634930 -1.630253 1.190681 16 1 0 -1.357711 -1.870701 -0.394801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337986 0.000000 3 C 2.519069 1.509117 0.000000 4 C 3.586979 2.605883 1.581891 0.000000 5 C 3.622812 2.851319 2.600897 1.509575 0.000000 6 C 4.032479 3.666661 3.549015 2.529076 1.337695 7 H 1.086031 2.124761 3.513581 4.498290 4.282982 8 H 2.098621 1.090805 2.221181 3.026130 3.029226 9 H 3.858031 2.971003 3.052297 2.215204 1.090910 10 H 4.291760 4.093415 3.762526 2.798430 2.123158 11 H 4.544828 4.308690 4.462376 3.519185 2.122482 12 H 1.087788 2.120945 2.777606 3.817318 4.006744 13 H 3.264506 2.143867 1.098770 2.196012 3.379166 14 H 2.622323 2.127401 1.096833 2.191331 3.259091 15 H 4.116073 3.371502 2.189467 1.096898 2.137855 16 H 4.440237 3.277677 2.199490 1.098343 2.137494 6 7 8 9 10 6 C 0.000000 7 H 4.599259 0.000000 8 H 3.997941 2.447739 0.000000 9 H 2.095153 4.323727 2.741812 0.000000 10 H 1.088194 4.964436 4.652886 3.078817 0.000000 11 H 1.086016 4.891962 4.476318 2.439160 1.846667 12 H 4.199453 1.846449 3.079513 4.488637 4.178109 13 H 4.485624 4.174209 2.524025 3.634230 4.749619 14 H 3.908866 3.704044 3.083431 3.925980 3.822119 15 H 2.664373 5.099806 3.988954 3.079733 2.500361 16 H 3.291999 5.307705 3.433849 2.478774 3.661726 11 12 13 14 15 11 H 0.000000 12 H 4.798572 0.000000 13 H 5.387435 3.602167 0.000000 14 H 4.879823 2.433120 1.759529 0.000000 15 H 3.742186 4.062477 2.823086 2.278234 0.000000 16 H 4.188378 4.777002 2.296287 2.933648 1.758972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1448249 2.4103551 1.8663109 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2078440166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550390753 A.U. after 11 cycles Convg = 0.5352D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D+01 4.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D+00 5.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-02 4.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 9.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-08 2.14D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-12 4.69D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-15 9.65D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883490 0.000885293 -0.000639087 2 6 -0.000228764 0.000244578 0.000042628 3 6 0.000485978 0.000083591 0.000789467 4 6 0.000016361 -0.000048124 -0.000563738 5 6 0.000645284 0.000313399 0.000138421 6 6 -0.000165000 -0.001511712 0.000379821 7 1 -0.000151079 0.000062593 -0.000072509 8 1 -0.000045001 -0.000022258 0.000020604 9 1 0.000110518 0.000158509 0.000258943 10 1 -0.000073718 -0.000267811 -0.000237106 11 1 0.000019065 -0.000106463 0.000077941 12 1 -0.000058330 0.000116992 -0.000072380 13 1 0.000121528 0.000029317 0.000235013 14 1 0.000192960 -0.000047027 -0.000051338 15 1 -0.000070543 -0.000052760 -0.000218843 16 1 0.000084232 0.000161883 -0.000087836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511712 RMS 0.000376011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29977 NET REACTION COORDINATE UP TO THIS POINT = 11.40294 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097487 2.296593 0.148063 2 6 0 -0.586061 1.315735 -0.452796 3 6 0 -1.331561 0.227306 0.280049 4 6 0 -0.688933 -1.212778 0.168153 5 6 0 0.690647 -1.236510 -0.444216 6 6 0 1.834941 -1.381287 0.233200 7 1 0 0.632186 3.056404 -0.414331 8 1 0 -0.607407 1.271599 -1.542532 9 1 0 0.732792 -1.100272 -1.525725 10 1 0 1.849758 -1.510783 1.313568 11 1 0 2.800778 -1.372067 -0.263325 12 1 0 0.150574 2.372688 1.231879 13 1 0 -2.366940 0.178979 -0.085291 14 1 0 -1.387443 0.501346 1.340736 15 1 0 -0.646757 -1.650024 1.173352 16 1 0 -1.354248 -1.855746 -0.424051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338040 0.000000 3 C 2.518243 1.509142 0.000000 4 C 3.596463 2.605674 1.580928 0.000000 5 C 3.631177 2.853771 2.599355 1.509570 0.000000 6 C 4.068513 3.688600 3.551972 2.530330 1.337633 7 H 1.086049 2.124978 3.513155 4.506724 4.293416 8 H 2.098952 1.090838 2.221879 3.017485 3.030157 9 H 3.839774 2.954258 3.047103 2.214313 1.090871 10 H 4.350284 4.128252 3.769604 2.801024 2.123339 11 H 4.575597 4.327916 4.464244 3.519890 2.122203 12 H 1.087780 2.120827 2.775854 3.832995 4.015879 13 H 3.257629 2.144483 1.099008 2.194750 3.388403 14 H 2.617327 2.126547 1.096940 2.191138 3.244173 15 H 4.144985 3.382864 2.188908 1.096990 2.139198 16 H 4.435850 3.263316 2.198949 1.098525 2.136693 6 7 8 9 10 6 C 0.000000 7 H 4.643169 0.000000 8 H 4.019464 2.448460 0.000000 9 H 2.094641 4.303867 2.724369 0.000000 10 H 1.088202 5.032625 4.683654 3.078591 0.000000 11 H 1.086030 4.933250 4.499007 2.438051 1.846693 12 H 4.234002 1.846462 3.079656 4.472673 4.239722 13 H 4.493515 4.169245 2.532454 3.649612 4.753172 14 H 3.892904 3.699660 3.084636 3.908603 3.811676 15 H 2.667383 5.129025 3.989167 3.080649 2.504323 16 H 3.290595 5.298607 3.404271 2.477935 3.661143 11 12 13 14 15 11 H 0.000000 12 H 4.825184 0.000000 13 H 5.398402 3.589592 0.000000 14 H 4.860441 2.424720 1.759798 0.000000 15 H 3.745236 4.101386 2.808641 2.281452 0.000000 16 H 4.186169 4.783957 2.297914 2.944734 1.759136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1840067 2.3858728 1.8564779 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0723526682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550674220 A.U. after 11 cycles Convg = 0.5056D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D+01 3.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D+00 5.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-02 4.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-08 2.10D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-12 4.49D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-15 9.57D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789669 0.000840972 -0.000730618 2 6 -0.000379622 0.000239777 0.000033578 3 6 0.000532069 0.000067660 0.000941910 4 6 -0.000041165 -0.000079236 -0.000712462 5 6 0.000663883 0.000356563 0.000152757 6 6 -0.000180026 -0.001484559 0.000490048 7 1 -0.000161454 0.000051576 -0.000078510 8 1 -0.000086138 -0.000018125 0.000024829 9 1 0.000119548 0.000167689 0.000273517 10 1 -0.000083516 -0.000266286 -0.000236323 11 1 0.000014440 -0.000097441 0.000101158 12 1 -0.000022927 0.000104535 -0.000080246 13 1 0.000164646 0.000029671 0.000287892 14 1 0.000231106 -0.000067817 -0.000087735 15 1 -0.000091472 -0.000053374 -0.000284811 16 1 0.000110295 0.000208394 -0.000094983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484559 RMS 0.000395048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29981 NET REACTION COORDINATE UP TO THIS POINT = 11.70274 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087982 2.307415 0.138468 2 6 0 -0.592099 1.318352 -0.452946 3 6 0 -1.322577 0.228062 0.292224 4 6 0 -0.688442 -1.212627 0.157147 5 6 0 0.696924 -1.231112 -0.442197 6 6 0 1.834866 -1.400615 0.240030 7 1 0 0.610853 3.070196 -0.431011 8 1 0 -0.623572 1.270150 -1.542320 9 1 0 0.749125 -1.069218 -1.519677 10 1 0 1.840897 -1.556729 1.316957 11 1 0 2.804328 -1.386451 -0.249294 12 1 0 0.149655 2.387643 1.221541 13 1 0 -2.367180 0.184102 -0.047179 14 1 0 -1.350819 0.497664 1.355249 15 1 0 -0.660810 -1.671529 1.153245 16 1 0 -1.350781 -1.838644 -0.456483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338105 0.000000 3 C 2.517345 1.509174 0.000000 4 C 3.604703 2.605255 1.579861 0.000000 5 C 3.637190 2.856827 2.597488 1.509567 0.000000 6 C 4.100171 3.709873 3.553134 2.531658 1.337564 7 H 1.086064 2.125214 3.512683 4.514053 4.302183 8 H 2.099351 1.090895 2.222635 3.009416 3.034846 9 H 3.819450 2.938926 3.042674 2.213346 1.090824 10 H 4.403766 4.161504 3.774006 2.803768 2.123517 11 H 4.601471 4.346625 4.464441 3.520632 2.121908 12 H 1.087790 2.120728 2.773966 3.846724 4.020312 13 H 3.251268 2.145247 1.099238 2.193346 3.398177 14 H 2.612643 2.125736 1.097044 2.190728 3.226876 15 H 4.174022 3.394695 2.188090 1.097071 2.140758 16 H 4.428748 3.246881 2.198325 1.098696 2.135977 6 7 8 9 10 6 C 0.000000 7 H 4.683659 0.000000 8 H 4.043968 2.449282 0.000000 9 H 2.094093 4.282413 2.712462 0.000000 10 H 1.088200 5.096748 4.715964 3.078331 0.000000 11 H 1.086045 4.970519 4.525477 2.436877 1.846709 12 H 4.260774 1.846486 3.079870 4.452362 4.292723 13 H 4.500113 4.164799 2.540692 3.667481 4.753869 14 H 3.872437 3.695511 3.085697 3.889740 3.795925 15 H 2.671284 5.158580 3.990104 3.081429 2.509685 16 H 3.290190 5.286338 3.372311 2.476288 3.662154 11 12 13 14 15 11 H 0.000000 12 H 4.842977 0.000000 13 H 5.408510 3.577668 0.000000 14 H 4.836289 2.416883 1.760146 0.000000 15 H 3.749075 4.139854 2.792146 2.285239 0.000000 16 H 4.184775 4.788379 2.300456 2.956469 1.759321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2206058 2.3644933 1.8480301 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9604201585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550981414 A.U. after 11 cycles Convg = 0.4464D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D+01 3.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D+00 5.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-02 4.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-08 2.05D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-12 4.24D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-15 9.41D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708723 0.000796783 -0.000823217 2 6 -0.000532776 0.000241961 0.000028427 3 6 0.000593978 0.000048446 0.001095313 4 6 -0.000094107 -0.000098924 -0.000875083 5 6 0.000683183 0.000403026 0.000167466 6 6 -0.000195993 -0.001471136 0.000604591 7 1 -0.000172088 0.000042784 -0.000084771 8 1 -0.000128260 -0.000012605 0.000040849 9 1 0.000128864 0.000177381 0.000281960 10 1 -0.000092188 -0.000267093 -0.000227163 11 1 0.000008966 -0.000089535 0.000125723 12 1 0.000010854 0.000090666 -0.000101505 13 1 0.000205883 0.000028889 0.000338318 14 1 0.000267060 -0.000088336 -0.000121786 15 1 -0.000109086 -0.000055527 -0.000345230 16 1 0.000134434 0.000253220 -0.000103891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471136 RMS 0.000422295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29991 NET REACTION COORDINATE UP TO THIS POINT = 12.00266 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080011 2.316582 0.128465 2 6 0 -0.599294 1.320991 -0.452959 3 6 0 -1.313249 0.228478 0.304924 4 6 0 -0.688304 -1.212395 0.145049 5 6 0 0.703234 -1.225658 -0.439980 6 6 0 1.834244 -1.418152 0.247523 7 1 0 0.590172 3.082448 -0.448378 8 1 0 -0.644020 1.270118 -1.541820 9 1 0 0.766348 -1.038846 -1.512784 10 1 0 1.830631 -1.599799 1.320438 11 1 0 2.807699 -1.398546 -0.233647 12 1 0 0.153490 2.399337 1.210629 13 1 0 -2.366921 0.188777 -0.006514 14 1 0 -1.311901 0.492829 1.369729 15 1 0 -0.676422 -1.693911 1.130813 16 1 0 -1.347244 -1.819645 -0.490964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338174 0.000000 3 C 2.516444 1.509206 0.000000 4 C 3.611684 2.604531 1.578680 0.000000 5 C 3.641291 2.860450 2.595303 1.509574 0.000000 6 C 4.127923 3.730374 3.552661 2.533000 1.337497 7 H 1.086076 2.125460 3.512210 4.520213 4.309597 8 H 2.099800 1.090966 2.223364 3.001726 3.042704 9 H 3.797848 2.925241 3.038897 2.212361 1.090775 10 H 4.452359 4.192909 3.775956 2.806538 2.123694 11 H 4.623157 4.364812 4.463125 3.521378 2.121612 12 H 1.087809 2.120622 2.772049 3.858586 4.020860 13 H 3.245497 2.146096 1.099452 2.191805 3.407986 14 H 2.608492 2.125054 1.097129 2.190092 3.207650 15 H 4.202493 3.406452 2.187057 1.097146 2.142453 16 H 4.419177 3.228695 2.197590 1.098849 2.135388 6 7 8 9 10 6 C 0.000000 7 H 4.720953 0.000000 8 H 4.070668 2.450180 0.000000 9 H 2.093551 4.260171 2.705789 0.000000 10 H 1.088189 5.156634 4.748983 3.078069 0.000000 11 H 1.086059 5.004283 4.554937 2.435711 1.846712 12 H 4.280856 1.846520 3.080119 4.428732 4.337965 13 H 4.505168 4.160886 2.548499 3.686906 4.751762 14 H 3.848302 3.691818 3.086642 3.869629 3.775848 15 H 2.675760 5.187649 3.991176 3.082094 2.515975 16 H 3.290658 5.271234 3.338482 2.474072 3.664478 11 12 13 14 15 11 H 0.000000 12 H 4.853316 0.000000 13 H 5.417368 3.566579 0.000000 14 H 4.808246 2.409867 1.760557 0.000000 15 H 3.753411 4.177296 2.774133 2.289704 0.000000 16 H 4.184148 4.790348 2.303951 2.968327 1.759538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2548226 2.3458396 1.8408580 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8704172652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913723. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551316950 A.U. after 11 cycles Convg = 0.4732D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D+01 3.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D+00 5.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-02 4.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-08 1.99D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-12 3.96D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-15 9.26D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642364 0.000751517 -0.000911674 2 6 -0.000680835 0.000251353 0.000031910 3 6 0.000669023 0.000024496 0.001233571 4 6 -0.000135398 -0.000104302 -0.001039626 5 6 0.000704444 0.000446110 0.000182552 6 6 -0.000217028 -0.001464076 0.000714326 7 1 -0.000182477 0.000036137 -0.000091175 8 1 -0.000168792 -0.000005702 0.000063832 9 1 0.000138675 0.000185446 0.000284908 10 1 -0.000101316 -0.000269967 -0.000212485 11 1 0.000003414 -0.000083116 0.000149628 12 1 0.000042841 0.000076914 -0.000130058 13 1 0.000240261 0.000026706 0.000381220 14 1 0.000297991 -0.000105572 -0.000147411 15 1 -0.000122000 -0.000058375 -0.000395515 16 1 0.000153560 0.000292432 -0.000114004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464076 RMS 0.000453241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30002 NET REACTION COORDINATE UP TO THIS POINT = 12.30268 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073257 2.324407 0.118220 2 6 0 -0.607423 1.323637 -0.452760 3 6 0 -1.303641 0.228555 0.317866 4 6 0 -0.688366 -1.211974 0.132155 5 6 0 0.709534 -1.220257 -0.437655 6 6 0 1.833138 -1.434190 0.255514 7 1 0 0.569989 3.093418 -0.466127 8 1 0 -0.667896 1.271196 -1.540865 9 1 0 0.784191 -1.009423 -1.505205 10 1 0 1.819181 -1.640211 1.323917 11 1 0 2.810872 -1.408889 -0.216657 12 1 0 0.161143 2.408429 1.199231 13 1 0 -2.365868 0.192820 0.035698 14 1 0 -1.271571 0.486947 1.383721 15 1 0 -0.692918 -1.716469 1.106508 16 1 0 -1.343573 -1.799016 -0.526514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338239 0.000000 3 C 2.515611 1.509234 0.000000 4 C 3.617493 2.603459 1.577395 0.000000 5 C 3.643966 2.864611 2.592825 1.509594 0.000000 6 C 4.152479 3.750146 3.550773 2.534281 1.337437 7 H 1.086086 2.125701 3.511776 4.525240 4.316026 8 H 2.100267 1.091046 2.223995 2.994252 3.053150 9 H 3.775627 2.913314 3.035658 2.211424 1.090728 10 H 4.496683 4.222486 3.775771 2.809177 2.123869 11 H 4.641571 4.382600 4.460511 3.522089 2.121331 12 H 1.087828 2.120505 2.770243 3.868803 4.018394 13 H 3.240340 2.146967 1.099647 2.190151 3.417447 14 H 2.605055 2.124571 1.097197 2.189265 3.186963 15 H 4.229944 3.417729 2.185877 1.097224 2.144187 16 H 4.407460 3.209098 2.196728 1.098980 2.134971 6 7 8 9 10 6 C 0.000000 7 H 4.755580 0.000000 8 H 4.098934 2.451105 0.000000 9 H 2.093048 4.237790 2.703895 0.000000 10 H 1.088175 5.212676 4.782136 3.077829 0.000000 11 H 1.086071 5.035331 4.586743 2.434618 1.846708 12 H 4.295566 1.846560 3.080378 4.402712 4.376771 13 H 4.508562 4.157470 2.555691 3.707107 4.747015 14 H 3.821366 3.688763 3.087503 3.848528 3.752483 15 H 2.680454 5.215663 3.991912 3.082663 2.522643 16 H 3.291832 5.253691 3.303278 2.471573 3.667741 11 12 13 14 15 11 H 0.000000 12 H 4.857748 0.000000 13 H 5.424739 3.556476 0.000000 14 H 4.777211 2.403913 1.761012 0.000000 15 H 3.757914 4.213408 2.755138 2.294936 0.000000 16 H 4.184211 4.790089 2.308371 2.979900 1.759809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2871968 2.3293817 1.8347630 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7991647840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913723. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551681870 A.U. after 11 cycles Convg = 0.5613D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D+01 3.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D+00 5.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-02 4.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-08 1.92D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-12 3.63D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-15 9.06D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588053 0.000707195 -0.000991377 2 6 -0.000819250 0.000266399 0.000046230 3 6 0.000751599 -0.000004304 0.001346927 4 6 -0.000160812 -0.000094492 -0.001194343 5 6 0.000727142 0.000481723 0.000195325 6 6 -0.000245677 -0.001462254 0.000813999 7 1 -0.000192484 0.000030894 -0.000097080 8 1 -0.000205930 0.000002105 0.000089494 9 1 0.000148583 0.000191211 0.000285172 10 1 -0.000111356 -0.000273167 -0.000197305 11 1 -0.000002103 -0.000078675 0.000172028 12 1 0.000072260 0.000063956 -0.000161078 13 1 0.000266850 0.000022945 0.000414740 14 1 0.000322735 -0.000118009 -0.000163388 15 1 -0.000130272 -0.000059596 -0.000435344 16 1 0.000166769 0.000324069 -0.000124002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462254 RMS 0.000484232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30010 NET REACTION COORDINATE UP TO THIS POINT = 12.60277 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067434 2.331187 0.107839 2 6 0 -0.616306 1.326301 -0.452282 3 6 0 -1.293788 0.228318 0.330851 4 6 0 -0.688490 -1.211282 0.118699 5 6 0 0.715804 -1.214971 -0.435302 6 6 0 1.831585 -1.449074 0.263870 7 1 0 0.550123 3.103373 -0.484054 8 1 0 -0.694508 1.273166 -1.539308 9 1 0 0.802487 -0.981042 -1.497070 10 1 0 1.806670 -1.678374 1.327307 11 1 0 2.813826 -1.418029 -0.198529 12 1 0 0.171843 2.415502 1.187374 13 1 0 -2.363836 0.196127 0.078720 14 1 0 -1.230479 0.480172 1.396936 15 1 0 -0.709739 -1.738676 1.080718 16 1 0 -1.339725 -1.776991 -0.562381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338295 0.000000 3 C 2.514899 1.509254 0.000000 4 C 3.622240 2.602030 1.576021 0.000000 5 C 3.645631 2.869298 2.590084 1.509627 0.000000 6 C 4.174559 3.769318 3.547687 2.535428 1.337391 7 H 1.086093 2.125924 3.511413 4.529208 4.321797 8 H 2.100729 1.091130 2.224486 2.986889 3.065719 9 H 3.753251 2.903169 3.032856 2.210596 1.090683 10 H 4.537469 4.250391 3.773757 2.811535 2.124035 11 H 4.657591 4.400176 4.456815 3.522726 2.121083 12 H 1.087844 2.120379 2.768660 3.877602 4.013640 13 H 3.235801 2.147817 1.099823 2.188420 3.426310 14 H 2.602423 2.124324 1.097258 2.188300 3.165221 15 H 4.256087 3.428252 2.184601 1.097304 2.145870 16 H 4.393907 3.188398 2.195732 1.099092 2.134763 6 7 8 9 10 6 C 0.000000 7 H 4.788143 0.000000 8 H 4.128340 2.452005 0.000000 9 H 2.092608 4.215725 2.706331 0.000000 10 H 1.088163 5.265458 4.815077 3.077623 0.000000 11 H 1.086082 5.064480 4.620458 2.433650 1.846705 12 H 4.306106 1.846601 3.080631 4.374981 4.410449 13 H 4.510269 4.154510 2.562164 3.727525 4.739815 14 H 3.792369 3.686442 3.088306 3.826665 3.726720 15 H 2.685039 5.242252 3.991987 3.083153 2.529181 16 H 3.293543 5.234082 3.267131 2.469058 3.671572 11 12 13 14 15 11 H 0.000000 12 H 4.857650 0.000000 13 H 5.430521 3.547451 0.000000 14 H 4.743952 2.399151 1.761497 0.000000 15 H 3.762286 4.248030 2.735599 2.300967 0.000000 16 H 4.184880 4.787846 2.313658 2.990926 1.760149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3183798 2.3146003 1.8295363 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7433427913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552074458 A.U. after 11 cycles Convg = 0.5622D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D+01 3.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D+00 5.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-02 4.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 7.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-08 1.85D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-15 8.96D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 59.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000543091 0.000665892 -0.001059281 2 6 -0.000945976 0.000285378 0.000070635 3 6 0.000835313 -0.000035510 0.001432480 4 6 -0.000168663 -0.000068994 -0.001330131 5 6 0.000750224 0.000507135 0.000203638 6 6 -0.000281986 -0.001465790 0.000899486 7 1 -0.000201861 0.000026524 -0.000101805 8 1 -0.000238625 0.000010159 0.000115509 9 1 0.000157726 0.000194640 0.000284749 10 1 -0.000121458 -0.000275218 -0.000184161 11 1 -0.000007668 -0.000076632 0.000192422 12 1 0.000098302 0.000051870 -0.000191776 13 1 0.000286627 0.000017873 0.000438526 14 1 0.000340739 -0.000126579 -0.000172515 15 1 -0.000134684 -0.000058350 -0.000465046 16 1 0.000175080 0.000347604 -0.000132730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465790 RMS 0.000512753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30015 NET REACTION COORDINATE UP TO THIS POINT = 12.90292 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062315 2.337165 0.097386 2 6 0 -0.625819 1.329014 -0.451480 3 6 0 -1.283719 0.227803 0.343745 4 6 0 -0.688562 -1.210255 0.104865 5 6 0 0.722048 -1.209835 -0.432973 6 6 0 1.829614 -1.463136 0.272480 7 1 0 0.530407 3.112543 -0.502024 8 1 0 -0.723345 1.275880 -1.537031 9 1 0 0.821130 -0.953687 -1.488464 10 1 0 1.793197 -1.714717 1.330526 11 1 0 2.816540 -1.426469 -0.179438 12 1 0 0.184995 2.421009 1.175045 13 1 0 -2.360728 0.198646 0.122027 14 1 0 -1.189104 0.472662 1.409205 15 1 0 -0.726483 -1.760161 1.053763 16 1 0 -1.335654 -1.753774 -0.598040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338339 0.000000 3 C 2.514341 1.509265 0.000000 4 C 3.626025 2.600258 1.574574 0.000000 5 C 3.646607 2.874516 2.587121 1.509665 0.000000 6 C 4.194794 3.788057 3.543613 2.536386 1.337359 7 H 1.086100 2.126121 3.511140 4.532193 4.327175 8 H 2.101168 1.091217 2.224816 2.979580 3.080079 9 H 3.731010 2.894775 3.030396 2.209908 1.090638 10 H 4.575406 4.276854 3.770216 2.813512 2.124193 11 H 4.671973 4.417752 4.452242 3.523254 2.120875 12 H 1.087855 2.120249 2.767369 3.885159 4.007140 13 H 3.231873 2.148615 1.099981 2.186649 3.434436 14 H 2.600632 2.124330 1.097321 2.187248 3.142757 15 H 4.280764 3.437861 2.183263 1.097380 2.147437 16 H 4.378781 3.166848 2.194608 1.099190 2.134772 6 7 8 9 10 6 C 0.000000 7 H 4.819194 0.000000 8 H 4.158622 2.452848 0.000000 9 H 2.092249 4.194259 2.712698 0.000000 10 H 1.088154 5.315573 4.847632 3.077464 0.000000 11 H 1.086093 5.092454 4.655807 2.432845 1.846702 12 H 4.313465 1.846643 3.080870 4.345978 4.440125 13 H 4.510335 4.151974 2.567865 3.747769 4.730383 14 H 3.761930 3.684899 3.089077 3.804208 3.699316 15 H 2.689286 5.267208 3.991212 3.083574 2.535242 16 H 3.295633 5.212719 3.230392 2.466720 3.675677 11 12 13 14 15 11 H 0.000000 12 H 4.854146 0.000000 13 H 5.434702 3.539555 0.000000 14 H 4.709105 2.395627 1.761992 0.000000 15 H 3.766318 4.281084 2.715845 2.307782 0.000000 16 H 4.186057 4.783829 2.319746 3.001255 1.760564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3489910 2.3010451 1.8249832 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6998343146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552491089 A.U. after 11 cycles Convg = 0.5593D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D+01 3.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D+00 5.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-02 4.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-05 7.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-08 1.77D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-15 8.71D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506445 0.000628460 -0.001113377 2 6 -0.001059955 0.000306806 0.000103039 3 6 0.000912954 -0.000066250 0.001489640 4 6 -0.000159322 -0.000028955 -0.001440526 5 6 0.000773350 0.000522067 0.000208446 6 6 -0.000322509 -0.001473985 0.000967342 7 1 -0.000210348 0.000022612 -0.000104773 8 1 -0.000266140 0.000018008 0.000140786 9 1 0.000165182 0.000195879 0.000284488 10 1 -0.000130780 -0.000276100 -0.000174175 11 1 -0.000013286 -0.000077036 0.000210166 12 1 0.000120273 0.000041209 -0.000220929 13 1 0.000300387 0.000011973 0.000451779 14 1 0.000351982 -0.000132717 -0.000178497 15 1 -0.000135566 -0.000055178 -0.000485106 16 1 0.000180223 0.000363208 -0.000138303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489640 RMS 0.000537051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30018 NET REACTION COORDINATE UP TO THIS POINT = 13.20310 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057701 2.342543 0.086889 2 6 0 -0.635883 1.331804 -0.450321 3 6 0 -1.273472 0.227043 0.356447 4 6 0 -0.688475 -1.208846 0.090806 5 6 0 0.728293 -1.204847 -0.430683 6 6 0 1.827269 -1.476676 0.281249 7 1 0 0.510684 3.121113 -0.519957 8 1 0 -0.754016 1.279232 -1.533944 9 1 0 0.840059 -0.927218 -1.479405 10 1 0 1.778875 -1.749716 1.333476 11 1 0 2.819012 -1.434622 -0.159546 12 1 0 0.200115 2.425325 1.162207 13 1 0 -2.356516 0.200346 0.165186 14 1 0 -1.147830 0.464562 1.420428 15 1 0 -0.742857 -1.780677 1.025922 16 1 0 -1.331284 -1.729573 -0.633111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338375 0.000000 3 C 2.513966 1.509269 0.000000 4 C 3.628934 2.598170 1.573075 0.000000 5 C 3.647130 2.880272 2.583978 1.509701 0.000000 6 C 4.213738 3.806558 3.538772 2.537118 1.337343 7 H 1.086106 2.126286 3.510974 4.534265 4.332350 8 H 2.101574 1.091310 2.224975 2.972312 3.095977 9 H 3.709003 2.888010 3.028149 2.209364 1.090591 10 H 4.611182 4.302181 3.765499 2.815064 2.124349 11 H 4.685354 4.435534 4.446999 3.523650 2.120711 12 H 1.087862 2.120125 2.766433 3.891618 3.999303 13 H 3.228557 2.149331 1.100126 2.184883 3.441754 14 H 2.599701 2.124594 1.097386 2.186137 3.119835 15 H 4.303908 3.446488 2.181901 1.097448 2.148851 16 H 4.362317 3.144682 2.193380 1.099279 2.134987 6 7 8 9 10 6 C 0.000000 7 H 4.849226 0.000000 8 H 4.189629 2.453601 0.000000 9 H 2.091983 4.173489 2.722585 0.000000 10 H 1.088152 5.363627 4.879770 3.077365 0.000000 11 H 1.086104 5.119863 4.692601 2.432230 1.846695 12 H 4.318488 1.846686 3.081092 4.315923 4.466854 13 H 4.508872 4.149835 2.572750 3.767515 4.719015 14 H 3.730596 3.684159 3.089837 3.781241 3.670993 15 H 2.693047 5.290431 3.989497 3.083939 2.540606 16 H 3.297949 5.189875 3.193376 2.464694 3.679804 11 12 13 14 15 11 H 0.000000 12 H 4.848180 0.000000 13 H 5.437339 3.532838 0.000000 14 H 4.673227 2.393371 1.762488 0.000000 15 H 3.769880 4.312566 2.696148 2.315327 0.000000 16 H 4.187626 4.778235 2.326578 3.010798 1.761036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3795922 2.2883329 1.8209191 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6656834055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552926735 A.U. after 11 cycles Convg = 0.5528D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D+01 3.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D+00 4.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-02 4.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-05 6.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-08 1.68D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-15 8.60D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478850 0.000595089 -0.001152460 2 6 -0.001158496 0.000328891 0.000140789 3 6 0.000976541 -0.000094159 0.001516077 4 6 -0.000133939 0.000021787 -0.001519735 5 6 0.000796565 0.000529418 0.000212795 6 6 -0.000362227 -0.001486862 0.001014595 7 1 -0.000217632 0.000018806 -0.000105587 8 1 -0.000287505 0.000025487 0.000164716 9 1 0.000170357 0.000195130 0.000285396 10 1 -0.000138936 -0.000276098 -0.000168642 11 1 -0.000018836 -0.000079605 0.000224582 12 1 0.000137222 0.000032672 -0.000247799 13 1 0.000308914 0.000005173 0.000454238 14 1 0.000356718 -0.000136019 -0.000183246 15 1 -0.000133299 -0.000050386 -0.000496615 16 1 0.000183402 0.000370678 -0.000139105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519735 RMS 0.000555669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 13.50329 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053410 2.347487 0.076355 2 6 0 -0.646443 1.334696 -0.448797 3 6 0 -1.263100 0.226073 0.368866 4 6 0 -0.688134 -1.207030 0.076658 5 6 0 0.734582 -1.199973 -0.428404 6 6 0 1.824608 -1.489965 0.290092 7 1 0 0.490809 3.129233 -0.537808 8 1 0 -0.786180 1.283131 -1.529994 9 1 0 0.859238 -0.901388 -1.469841 10 1 0 1.763815 -1.783888 1.336036 11 1 0 2.821253 -1.442819 -0.138999 12 1 0 0.216751 2.428791 1.148809 13 1 0 -2.351228 0.201203 0.207824 14 1 0 -1.106965 0.456021 1.430532 15 1 0 -0.758654 -1.800077 0.997440 16 1 0 -1.326515 -1.704620 -0.667306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338404 0.000000 3 C 2.513793 1.509266 0.000000 4 C 3.631043 2.595806 1.571545 0.000000 5 C 3.647362 2.886554 2.580694 1.509722 0.000000 6 C 4.231886 3.825018 3.533402 2.537613 1.337344 7 H 1.086113 2.126412 3.510925 4.535488 4.337444 8 H 2.101933 1.091408 2.224971 2.965104 3.113201 9 H 3.687177 2.882652 3.025944 2.208945 1.090542 10 H 4.645486 4.326724 3.759997 2.816177 2.124506 11 H 4.698271 4.453704 4.441291 3.523905 2.120595 12 H 1.087864 2.120022 2.765906 3.897117 3.990448 13 H 3.225849 2.149942 1.100262 2.183164 3.448233 14 H 2.599598 2.125095 1.097447 2.184979 3.096653 15 H 4.325521 3.454127 2.180563 1.097506 2.150096 16 H 4.344743 3.122128 2.192088 1.099367 2.135384 6 7 8 9 10 6 C 0.000000 7 H 4.878671 0.000000 8 H 4.221255 2.454226 0.000000 9 H 2.091824 4.153352 2.735534 0.000000 10 H 1.088156 5.410231 4.911538 3.077338 0.000000 11 H 1.086114 5.147201 4.730671 2.431828 1.846681 12 H 4.321949 1.846728 3.081297 4.284882 4.491673 13 H 4.506043 4.148072 2.576812 3.786472 4.706063 14 H 3.698863 3.684197 3.090587 3.757750 3.642458 15 H 2.696248 5.311896 3.986835 3.084266 2.545145 16 H 3.300343 5.165808 3.156398 2.463080 3.683721 11 12 13 14 15 11 H 0.000000 12 H 4.840583 0.000000 13 H 5.438535 3.527339 0.000000 14 H 4.636801 2.392365 1.762991 0.000000 15 H 3.772912 4.342540 2.676734 2.323546 0.000000 16 H 4.189466 4.771271 2.334107 3.019519 1.761521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4107086 2.2761381 1.8171694 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6382060782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553375418 A.U. after 11 cycles Convg = 0.5426D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D+01 3.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D+00 4.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-02 4.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 7.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-08 1.59D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-12 3.13D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-15 8.47D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461549 0.000566179 -0.001175848 2 6 -0.001236892 0.000349548 0.000180472 3 6 0.001020078 -0.000116561 0.001509608 4 6 -0.000095318 0.000076954 -0.001564055 5 6 0.000819382 0.000532799 0.000220131 6 6 -0.000397037 -0.001504886 0.001039227 7 1 -0.000223297 0.000014921 -0.000104087 8 1 -0.000301932 0.000032512 0.000186627 9 1 0.000173302 0.000192368 0.000288338 10 1 -0.000145650 -0.000275065 -0.000168606 11 1 -0.000024239 -0.000083902 0.000235174 12 1 0.000148150 0.000026526 -0.000271526 13 1 0.000313532 -0.000002949 0.000446943 14 1 0.000355367 -0.000135510 -0.000186821 15 1 -0.000128660 -0.000043547 -0.000500578 16 1 0.000184763 0.000370613 -0.000134999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564055 RMS 0.000567530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 13.80349 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049274 2.352137 0.065787 2 6 0 -0.657442 1.337704 -0.446918 3 6 0 -1.252654 0.224933 0.380924 4 6 0 -0.687467 -1.204800 0.062537 5 6 0 0.740963 -1.195166 -0.426084 6 6 0 1.821688 -1.503240 0.298935 7 1 0 0.470665 3.137023 -0.555535 8 1 0 -0.819511 1.287505 -1.525163 9 1 0 0.878654 -0.875943 -1.459675 10 1 0 1.748111 -1.817723 1.338068 11 1 0 2.823283 -1.451324 -0.117928 12 1 0 0.234468 2.431708 1.134813 13 1 0 -2.344925 0.201206 0.249648 14 1 0 -1.066718 0.447214 1.439470 15 1 0 -0.773768 -1.818278 0.968526 16 1 0 -1.321259 -1.679135 -0.700428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338427 0.000000 3 C 2.513826 1.509258 0.000000 4 C 3.632437 2.593216 1.570014 0.000000 5 C 3.647428 2.893337 2.577296 1.509721 0.000000 6 C 4.249675 3.843611 3.527731 2.537875 1.337359 7 H 1.086120 2.126493 3.510990 4.535935 4.342543 8 H 2.102225 1.091512 2.224823 2.958007 3.131566 9 H 3.665433 2.878454 3.023608 2.208622 1.090491 10 H 4.678940 4.350814 3.754087 2.816859 2.124655 11 H 4.711177 4.472399 4.435308 3.524019 2.120527 12 H 1.087862 2.119958 2.765816 3.901785 3.980848 13 H 3.223739 2.150449 1.100386 2.181519 3.453863 14 H 2.600226 2.125780 1.097498 2.183786 3.073339 15 H 4.345652 3.460814 2.179294 1.097551 2.151189 16 H 4.326269 3.099393 2.190777 1.099455 2.135943 6 7 8 9 10 6 C 0.000000 7 H 4.907894 0.000000 8 H 4.253413 2.454679 0.000000 9 H 2.091775 4.133741 2.751101 0.000000 10 H 1.088168 5.455924 4.942997 3.077380 0.000000 11 H 1.086123 5.174866 4.769847 2.431652 1.846664 12 H 4.324555 1.846763 3.081484 4.252869 4.515539 13 H 4.502024 4.146672 2.580094 3.804404 4.691873 14 H 3.667148 3.684924 3.091318 3.733665 3.614344 15 H 2.698887 5.331640 3.983273 3.084583 2.548811 16 H 3.302693 5.140755 3.119758 2.461949 3.687236 11 12 13 14 15 11 H 0.000000 12 H 4.832107 0.000000 13 H 5.438413 3.523056 0.000000 14 H 4.600222 2.392513 1.763522 0.000000 15 H 3.775422 4.371106 2.657750 2.332394 0.000000 16 H 4.191472 4.763132 2.342267 3.027427 1.761963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4428270 2.2641888 1.8135751 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6150602777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553830783 A.U. after 11 cycles Convg = 0.5253D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D+01 3.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D+00 4.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-02 3.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-05 7.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-08 1.58D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-15 8.36D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454500 0.000542489 -0.001183305 2 6 -0.001291027 0.000367465 0.000218331 3 6 0.001042635 -0.000130458 0.001472150 4 6 -0.000049039 0.000130034 -0.001574819 5 6 0.000840463 0.000532693 0.000232276 6 6 -0.000425260 -0.001527309 0.001041161 7 1 -0.000226969 0.000011061 -0.000100303 8 1 -0.000309898 0.000038607 0.000206200 9 1 0.000174646 0.000187026 0.000293201 10 1 -0.000150565 -0.000272386 -0.000173893 11 1 -0.000029486 -0.000089490 0.000241757 12 1 0.000152748 0.000022464 -0.000291041 13 1 0.000314855 -0.000011671 0.000431247 14 1 0.000348008 -0.000131833 -0.000189320 15 1 -0.000121021 -0.000034028 -0.000496697 16 1 0.000184409 0.000365336 -0.000126945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574819 RMS 0.000572362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000525139 Current lowest Hessian eigenvalue = 0.0000136822 Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30021 NET REACTION COORDINATE UP TO THIS POINT = 14.10370 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045157 2.356614 0.055194 2 6 0 -0.668815 1.340845 -0.444704 3 6 0 -1.242176 0.223679 0.392553 4 6 0 -0.686424 -1.202160 0.048533 5 6 0 0.747475 -1.190402 -0.423666 6 6 0 1.818554 -1.516708 0.307713 7 1 0 0.450158 3.144597 -0.573083 8 1 0 -0.853758 1.292313 -1.519446 9 1 0 0.898320 -0.850731 -1.448813 10 1 0 1.731825 -1.851597 1.339447 11 1 0 2.825116 -1.460375 -0.096440 12 1 0 0.252891 2.434313 1.120203 13 1 0 -2.337674 0.200375 0.290420 14 1 0 -1.027237 0.438304 1.447221 15 1 0 -0.788123 -1.835218 0.939369 16 1 0 -1.315470 -1.653292 -0.732350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338447 0.000000 3 C 2.514050 1.509239 0.000000 4 C 3.633198 2.590457 1.568512 0.000000 5 C 3.647448 2.900609 2.573820 1.509694 0.000000 6 C 4.267473 3.862479 3.521962 2.537918 1.337385 7 H 1.086129 2.126524 3.511154 4.535694 4.347750 8 H 2.102445 1.091618 2.224542 2.951094 3.150961 9 H 3.643760 2.875266 3.021045 2.208385 1.090440 10 H 4.712026 4.374695 3.748074 2.817118 2.124780 11 H 4.724465 4.491734 4.429223 3.524004 2.120508 12 H 1.087858 2.119941 2.766153 3.905730 3.970730 13 H 3.222201 2.150852 1.100495 2.179963 3.458659 14 H 2.601477 2.126600 1.097536 2.182568 3.050000 15 H 4.364353 3.466594 2.178126 1.097586 2.152142 16 H 4.307073 3.076647 2.189475 1.099543 2.136655 6 7 8 9 10 6 C 0.000000 7 H 4.937213 0.000000 8 H 4.286066 2.454945 0.000000 9 H 2.091827 4.114656 2.769008 0.000000 10 H 1.088186 5.501126 4.974201 3.077476 0.000000 11 H 1.086131 5.203208 4.810026 2.431691 1.846649 12 H 4.326894 1.846791 3.081653 4.219945 4.539200 13 H 4.496988 4.145610 2.582624 3.821179 4.676737 14 H 3.635805 3.686238 3.092012 3.708962 3.587155 15 H 2.700964 5.349711 3.978886 3.084918 2.551562 16 H 3.304919 5.114933 3.083713 2.461359 3.690213 11 12 13 14 15 11 H 0.000000 12 H 4.823396 0.000000 13 H 5.437108 3.519949 0.000000 14 H 4.563825 2.393684 1.764098 0.000000 15 H 3.777421 4.398330 2.639296 2.341792 0.000000 16 H 4.193572 4.753969 2.350966 3.034531 1.762338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4763880 2.2522538 1.8099930 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5940714844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554286548 A.U. after 11 cycles Convg = 0.5056D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D+01 3.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D+00 4.91D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-02 3.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 7.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-08 1.57D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-15 8.34D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455287 0.000524401 -0.001174713 2 6 -0.001320312 0.000382835 0.000251149 3 6 0.001046519 -0.000134534 0.001408594 4 6 -0.000000235 0.000177585 -0.001555928 5 6 0.000858391 0.000525770 0.000247655 6 6 -0.000447098 -0.001551072 0.001021949 7 1 -0.000228523 0.000007388 -0.000094236 8 1 -0.000312637 0.000043063 0.000224150 9 1 0.000174784 0.000178239 0.000298723 10 1 -0.000153129 -0.000267212 -0.000182965 11 1 -0.000034605 -0.000096106 0.000244390 12 1 0.000151671 0.000019744 -0.000306192 13 1 0.000312369 -0.000019131 0.000408879 14 1 0.000333640 -0.000126032 -0.000190686 15 1 -0.000108787 -0.000021804 -0.000483766 16 1 0.000183239 0.000356864 -0.000117004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555928 RMS 0.000570408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30021 NET REACTION COORDINATE UP TO THIS POINT = 14.40391 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040957 2.361018 0.044584 2 6 0 -0.680516 1.344146 -0.442167 3 6 0 -1.231704 0.222376 0.403707 4 6 0 -0.684966 -1.199117 0.034714 5 6 0 0.754158 -1.185689 -0.421113 6 6 0 1.815238 -1.530540 0.316371 7 1 0 0.429207 3.152065 -0.590397 8 1 0 -0.888802 1.297545 -1.512822 9 1 0 0.918282 -0.825761 -1.437215 10 1 0 1.714993 -1.885731 1.340082 11 1 0 2.826757 -1.470218 -0.074631 12 1 0 0.271760 2.436757 1.104970 13 1 0 -2.329562 0.198774 0.329931 14 1 0 -0.988697 0.429433 1.453806 15 1 0 -0.801606 -1.850822 0.910171 16 1 0 -1.309111 -1.627224 -0.763000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338462 0.000000 3 C 2.514443 1.509198 0.000000 4 C 3.633404 2.587590 1.567075 0.000000 5 C 3.647555 2.908401 2.570336 1.509648 0.000000 6 C 4.285577 3.881750 3.516277 2.537753 1.337421 7 H 1.086138 2.126506 3.511402 4.534857 4.353201 8 H 2.102604 1.091722 2.224108 2.944443 3.171372 9 H 3.622290 2.873111 3.018282 2.208251 1.090388 10 H 4.745059 4.398520 3.742183 2.816953 2.124869 11 H 4.738488 4.511839 4.423211 3.523868 2.120536 12 H 1.087853 2.119968 2.766886 3.909009 3.960272 13 H 3.221192 2.151131 1.100587 2.178520 3.462677 14 H 2.603289 2.127532 1.097558 2.181342 3.026795 15 H 4.381638 3.471499 2.177072 1.097611 2.152934 16 H 4.287301 3.054030 2.188200 1.099628 2.137503 6 7 8 9 10 6 C 0.000000 7 H 4.966901 0.000000 8 H 4.319242 2.455047 0.000000 9 H 2.091962 4.096265 2.789211 0.000000 10 H 1.088207 5.546114 5.005203 3.077606 0.000000 11 H 1.086136 5.232567 4.851215 2.431920 1.846641 12 H 4.329395 1.846814 3.081809 4.186253 4.563124 13 H 4.491111 4.144844 2.584343 3.836791 4.660900 14 H 3.605178 3.688082 3.092650 3.683759 3.561300 15 H 2.702416 5.366143 3.973754 3.085285 2.553294 16 H 3.306954 5.088530 3.048470 2.461338 3.692558 11 12 13 14 15 11 H 0.000000 12 H 4.814969 0.000000 13 H 5.434780 3.517972 0.000000 14 H 4.527967 2.395786 1.764714 0.000000 15 H 3.778851 4.424183 2.621483 2.351618 0.000000 16 H 4.195701 4.743881 2.360103 3.040844 1.762686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5117713 2.2401294 1.8062933 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5729575685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554736773 A.U. after 11 cycles Convg = 0.4990D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D+01 3.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D+00 5.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-02 3.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 7.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-08 1.56D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-15 8.31D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460144 0.000510792 -0.001150609 2 6 -0.001328285 0.000396630 0.000277153 3 6 0.001033078 -0.000130181 0.001324067 4 6 0.000049444 0.000219950 -0.001510933 5 6 0.000872606 0.000508445 0.000262887 6 6 -0.000462668 -0.001571410 0.000983308 7 1 -0.000227974 0.000003867 -0.000085869 8 1 -0.000310374 0.000045879 0.000241376 9 1 0.000173215 0.000165737 0.000303157 10 1 -0.000152834 -0.000258677 -0.000193523 11 1 -0.000039501 -0.000103610 0.000243073 12 1 0.000146105 0.000017537 -0.000317845 13 1 0.000305552 -0.000024476 0.000382072 14 1 0.000312160 -0.000117790 -0.000189433 15 1 -0.000092525 -0.000008033 -0.000462407 16 1 0.000182145 0.000345338 -0.000106472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571410 RMS 0.000562102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30021 NET REACTION COORDINATE UP TO THIS POINT = 14.70412 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036604 2.365424 0.033968 2 6 0 -0.692521 1.347638 -0.439312 3 6 0 -1.221287 0.221089 0.414362 4 6 0 -0.683050 -1.195670 0.021142 5 6 0 0.761054 -1.181059 -0.418414 6 6 0 1.811772 -1.544870 0.324851 7 1 0 0.407753 3.159519 -0.607420 8 1 0 -0.924610 1.303206 -1.505254 9 1 0 0.938581 -0.801154 -1.424890 10 1 0 1.697663 -1.920200 1.339913 11 1 0 2.828213 -1.481105 -0.052614 12 1 0 0.290917 2.439114 1.089101 13 1 0 -2.320698 0.196476 0.368025 14 1 0 -0.951306 0.420740 1.459296 15 1 0 -0.814079 -1.865023 0.881136 16 1 0 -1.302133 -1.601037 -0.792348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338471 0.000000 3 C 2.514988 1.509128 0.000000 4 C 3.633106 2.584671 1.565735 0.000000 5 C 3.647879 2.916784 2.566946 1.509590 0.000000 6 C 4.304212 3.901543 3.510850 2.537384 1.337464 7 H 1.086147 2.126446 3.511720 4.533499 4.359032 8 H 2.102723 1.091820 2.223492 2.938131 3.192845 9 H 3.601256 2.872136 3.015436 2.208244 1.090338 10 H 4.778199 4.422374 3.736580 2.816363 2.124919 11 H 4.753563 4.532867 4.417462 3.523618 2.120609 12 H 1.087848 2.120028 2.767972 3.911624 3.949593 13 H 3.220684 2.151263 1.100663 2.177220 3.466019 14 H 2.605633 2.128573 1.097560 2.180144 3.003953 15 H 4.397504 3.475565 2.176134 1.097630 2.153528 16 H 4.267064 3.031658 2.186968 1.099706 2.138446 6 7 8 9 10 6 C 0.000000 7 H 4.997167 0.000000 8 H 4.353000 2.455035 0.000000 9 H 2.092168 4.078844 2.811810 0.000000 10 H 1.088230 5.591021 5.036034 3.077759 0.000000 11 H 1.086139 5.263252 4.893489 2.432320 1.846640 12 H 4.332345 1.846840 3.081959 4.151982 4.587533 13 H 4.484581 4.144341 2.585166 3.851326 4.644579 14 H 3.575639 3.690429 3.093221 3.658310 3.537131 15 H 2.703155 5.380957 3.967965 3.085675 2.553893 16 H 3.308730 5.061700 3.014198 2.461854 3.694209 11 12 13 14 15 11 H 0.000000 12 H 4.807234 0.000000 13 H 5.431620 3.517089 0.000000 14 H 4.493067 2.398749 1.765334 0.000000 15 H 3.779626 4.448580 2.604412 2.361739 0.000000 16 H 4.197779 4.732915 2.369598 3.046402 1.763075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5492730 2.2276436 1.8023600 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5493116861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913883. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555176056 A.U. after 11 cycles Convg = 0.5194D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D+01 3.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D+00 5.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-02 3.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 7.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-08 1.56D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-15 8.21D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465917 0.000499127 -0.001112450 2 6 -0.001320207 0.000409393 0.000296269 3 6 0.001002627 -0.000119981 0.001224033 4 6 0.000100349 0.000258617 -0.001442741 5 6 0.000882615 0.000480268 0.000275528 6 6 -0.000470963 -0.001583409 0.000926587 7 1 -0.000225245 0.000000357 -0.000075420 8 1 -0.000302018 0.000048218 0.000257154 9 1 0.000168928 0.000150239 0.000305264 10 1 -0.000149498 -0.000246405 -0.000203456 11 1 -0.000043889 -0.000111652 0.000237657 12 1 0.000137024 0.000015394 -0.000326928 13 1 0.000295028 -0.000028686 0.000351956 14 1 0.000285809 -0.000106449 -0.000184122 15 1 -0.000075106 0.000005410 -0.000435657 16 1 0.000180462 0.000329560 -0.000093674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583409 RMS 0.000548051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 15.00432 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032038 2.369889 0.023350 2 6 0 -0.704834 1.351360 -0.436146 3 6 0 -1.210969 0.219873 0.424509 4 6 0 -0.680633 -1.191815 0.007888 5 6 0 0.768202 -1.176547 -0.415564 6 6 0 1.808196 -1.559803 0.333079 7 1 0 0.385758 3.167028 -0.624098 8 1 0 -0.961142 1.309320 -1.496712 9 1 0 0.959225 -0.777031 -1.411872 10 1 0 1.679915 -1.955015 1.338886 11 1 0 2.829494 -1.493257 -0.030540 12 1 0 0.310247 2.441419 1.072581 13 1 0 -2.311201 0.193522 0.404589 14 1 0 -0.915256 0.412385 1.463790 15 1 0 -0.825424 -1.877784 0.852463 16 1 0 -1.294495 -1.574863 -0.820334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338476 0.000000 3 C 2.515664 1.509027 0.000000 4 C 3.632338 2.581762 1.564510 0.000000 5 C 3.648534 2.925846 2.563753 1.509526 0.000000 6 C 4.323558 3.921976 3.505847 2.536816 1.337512 7 H 1.086157 2.126350 3.512099 4.531679 4.365363 8 H 2.102808 1.091907 2.222700 2.932266 3.215439 9 H 3.580873 2.872487 3.012615 2.208370 1.090290 10 H 4.811542 4.446334 3.731412 2.815354 2.124930 11 H 4.769965 4.554979 4.412168 3.523256 2.120724 12 H 1.087843 2.120112 2.769361 3.913541 3.938779 13 H 3.220666 2.151242 1.100728 2.176071 3.468785 14 H 2.608458 2.129720 1.097548 2.179027 2.981729 15 H 4.411961 3.478854 2.175306 1.097645 2.153896 16 H 4.246477 3.009665 2.185792 1.099774 2.139443 6 7 8 9 10 6 C 0.000000 7 H 5.028165 0.000000 8 H 4.387394 2.454929 0.000000 9 H 2.092447 4.062641 2.836876 0.000000 10 H 1.088254 5.635909 5.066723 3.077939 0.000000 11 H 1.086138 5.295508 4.936904 2.432892 1.846640 12 H 4.335953 1.846870 3.082101 4.117293 4.612542 13 H 4.477577 4.144096 2.585075 3.864866 4.627973 14 H 3.547566 3.693233 3.093730 3.632880 3.514982 15 H 2.703114 5.394193 3.961650 3.086071 2.553291 16 H 3.310178 5.034609 2.981127 2.462865 3.695114 11 12 13 14 15 11 H 0.000000 12 H 4.800537 0.000000 13 H 5.427827 3.517278 0.000000 14 H 4.459557 2.402473 1.765919 0.000000 15 H 3.779680 4.471433 2.588133 2.372060 0.000000 16 H 4.199729 4.721106 2.379351 3.051262 1.763530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5891376 2.2146542 1.7980895 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5207942259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913883. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555599444 A.U. after 11 cycles Convg = 0.5684D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D+01 3.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D+00 5.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-02 3.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 6.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-08 1.55D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-15 8.17D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470921 0.000487189 -0.001061577 2 6 -0.001298529 0.000420698 0.000308462 3 6 0.000955505 -0.000105238 0.001112542 4 6 0.000152513 0.000293196 -0.001351269 5 6 0.000886872 0.000443619 0.000285153 6 6 -0.000470687 -0.001583340 0.000852575 7 1 -0.000220091 -0.000003241 -0.000063248 8 1 -0.000286980 0.000050852 0.000269514 9 1 0.000161570 0.000132854 0.000305084 10 1 -0.000143205 -0.000230730 -0.000212009 11 1 -0.000047528 -0.000119542 0.000228046 12 1 0.000124702 0.000013451 -0.000333684 13 1 0.000281802 -0.000032758 0.000318267 14 1 0.000257335 -0.000092468 -0.000175094 15 1 -0.000058772 0.000017174 -0.000405634 16 1 0.000176414 0.000308284 -0.000077129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583340 RMS 0.000528563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30020 NET REACTION COORDINATE UP TO THIS POINT = 15.30452 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027193 2.374466 0.012735 2 6 0 -0.717469 1.355350 -0.432693 3 6 0 -1.200796 0.218776 0.434138 4 6 0 -0.677662 -1.187560 -0.004944 5 6 0 0.775635 -1.172172 -0.412546 6 6 0 1.804559 -1.575443 0.340959 7 1 0 0.363197 3.174650 -0.640383 8 1 0 -0.998294 1.315923 -1.487212 9 1 0 0.980182 -0.753405 -1.398155 10 1 0 1.661853 -1.990246 1.336915 11 1 0 2.830618 -1.506861 -0.008598 12 1 0 0.329615 2.443712 1.055395 13 1 0 -2.301187 0.189917 0.439506 14 1 0 -0.880705 0.404548 1.467385 15 1 0 -0.835539 -1.889088 0.824381 16 1 0 -1.286189 -1.548902 -0.846821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338479 0.000000 3 C 2.516453 1.508907 0.000000 4 C 3.631138 2.578944 1.563408 0.000000 5 C 3.649612 2.935666 2.560838 1.509454 0.000000 6 C 4.343793 3.943186 3.501438 2.536045 1.337566 7 H 1.086166 2.126224 3.512529 4.529465 4.372285 8 H 2.102850 1.091983 2.221784 2.927004 3.239189 9 H 3.561232 2.874193 3.009834 2.208615 1.090243 10 H 4.845232 4.470537 3.726868 2.813933 2.124910 11 H 4.787937 4.578323 4.407510 3.522783 2.120883 12 H 1.087839 2.120218 2.771003 3.914724 3.927900 13 H 3.221140 2.151076 1.100782 2.175043 3.471039 14 H 2.611678 2.130955 1.097529 2.178024 2.960347 15 H 4.425039 3.481459 2.174579 1.097655 2.154029 16 H 4.225710 2.988248 2.184682 1.099832 2.140477 6 7 8 9 10 6 C 0.000000 7 H 5.060034 0.000000 8 H 4.422465 2.454718 0.000000 9 H 2.092812 4.047778 2.864335 0.000000 10 H 1.088281 5.680878 5.097335 3.078158 0.000000 11 H 1.086136 5.329528 4.981463 2.433655 1.846640 12 H 4.340448 1.846907 3.082223 4.082242 4.638329 13 H 4.470275 4.144121 2.584118 3.877401 4.611305 14 H 3.521342 3.696410 3.094201 3.607642 3.495234 15 H 2.702256 5.405918 3.955003 3.086469 2.551448 16 H 3.311231 5.007498 2.949612 2.464391 3.695191 11 12 13 14 15 11 H 0.000000 12 H 4.795220 0.000000 13 H 5.423585 3.518527 0.000000 14 H 4.427859 2.406824 1.766457 0.000000 15 H 3.778976 4.492673 2.572647 2.382491 0.000000 16 H 4.201486 4.708526 2.389215 3.055477 1.764009 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6316376 2.2010320 1.7933776 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4852287981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556002292 A.U. after 11 cycles Convg = 0.6342D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D+01 3.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D+00 5.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-02 3.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 6.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-08 1.55D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-15 8.05D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474680 0.000474050 -0.000998945 2 6 -0.001261701 0.000428788 0.000311886 3 6 0.000891879 -0.000085393 0.000991450 4 6 0.000204264 0.000321075 -0.001234619 5 6 0.000883832 0.000402017 0.000293674 6 6 -0.000461148 -0.001569505 0.000762046 7 1 -0.000212230 -0.000006906 -0.000049751 8 1 -0.000266313 0.000052883 0.000277304 9 1 0.000151913 0.000114455 0.000303883 10 1 -0.000134085 -0.000212416 -0.000220027 11 1 -0.000050283 -0.000126468 0.000214358 12 1 0.000108908 0.000012113 -0.000337609 13 1 0.000266029 -0.000036240 0.000281422 14 1 0.000228045 -0.000077082 -0.000163920 15 1 -0.000043808 0.000026942 -0.000372077 16 1 0.000169376 0.000281686 -0.000059075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569505 RMS 0.000503713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 15.60471 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021993 2.379207 0.002120 2 6 0 -0.730430 1.359639 -0.429005 3 6 0 -1.190827 0.217852 0.443217 4 6 0 -0.674087 -1.182921 -0.017210 5 6 0 0.783385 -1.167919 -0.409308 6 6 0 1.800927 -1.591916 0.348374 7 1 0 0.340065 3.182436 -0.656234 8 1 0 -1.035893 1.323019 -1.476825 9 1 0 1.001418 -0.730143 -1.383650 10 1 0 1.643616 -2.026084 1.333853 11 1 0 2.831615 -1.522069 0.012983 12 1 0 0.348810 2.446068 1.037545 13 1 0 -2.290787 0.185677 0.472618 14 1 0 -0.847814 0.397422 1.470164 15 1 0 -0.844341 -1.898920 0.797172 16 1 0 -1.277206 -1.523411 -0.871640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338480 0.000000 3 C 2.517331 1.508779 0.000000 4 C 3.629553 2.576307 1.562426 0.000000 5 C 3.651177 2.946281 2.558256 1.509368 0.000000 6 C 4.365125 3.965320 3.497834 2.535079 1.337627 7 H 1.086175 2.126072 3.513002 4.526941 4.379851 8 H 2.102840 1.092051 2.220802 2.922518 3.264068 9 H 3.542272 2.877123 3.007005 2.208955 1.090196 10 H 4.879525 4.495206 3.723244 2.812124 2.124865 11 H 4.807707 4.603016 4.403687 3.522198 2.121084 12 H 1.087835 2.120344 2.772842 3.915148 3.917032 13 H 3.222095 2.150773 1.100824 2.174100 3.472831 14 H 2.615185 2.132249 1.097508 2.177142 2.939986 15 H 4.436780 3.483489 2.173950 1.097661 2.153938 16 H 4.204974 2.967637 2.183646 1.099880 2.141533 6 7 8 9 10 6 C 0.000000 7 H 5.092916 0.000000 8 H 4.458222 2.454396 0.000000 9 H 2.093268 4.034204 2.893924 0.000000 10 H 1.088310 5.726114 5.127979 3.078425 0.000000 11 H 1.086132 5.365449 5.027094 2.434615 1.846637 12 H 4.346138 1.846944 3.082320 4.046776 4.665240 13 H 4.462891 4.144425 2.582370 3.888840 4.594904 14 H 3.497385 3.699856 3.094649 3.582641 3.478388 15 H 2.700576 5.416216 3.948246 3.086883 2.548357 16 H 3.311801 4.980659 2.920042 2.466487 3.694331 11 12 13 14 15 11 H 0.000000 12 H 4.791676 0.000000 13 H 5.419102 3.520793 0.000000 14 H 4.398411 2.411643 1.766948 0.000000 15 H 3.777515 4.512240 2.557947 2.392931 0.000000 16 H 4.202972 4.695283 2.399033 3.059089 1.764458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6771043 2.1866562 1.7881130 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4406555850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556380565 A.U. after 11 cycles Convg = 0.6975D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D+01 3.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D+00 5.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-02 3.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 6.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-08 1.55D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-15 7.94D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477565 0.000459430 -0.000926618 2 6 -0.001207834 0.000430725 0.000304001 3 6 0.000812801 -0.000060047 0.000863452 4 6 0.000252059 0.000339680 -0.001096021 5 6 0.000873649 0.000359865 0.000304562 6 6 -0.000442439 -0.001542661 0.000657760 7 1 -0.000201608 -0.000010432 -0.000035679 8 1 -0.000240913 0.000053418 0.000280228 9 1 0.000140449 0.000095880 0.000303456 10 1 -0.000122426 -0.000192527 -0.000229025 11 1 -0.000051936 -0.000131767 0.000197089 12 1 0.000089773 0.000011603 -0.000337528 13 1 0.000247404 -0.000037997 0.000243555 14 1 0.000198339 -0.000061156 -0.000151651 15 1 -0.000029867 0.000034837 -0.000334831 16 1 0.000160113 0.000251149 -0.000042750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542661 RMS 0.000474321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30018 NET REACTION COORDINATE UP TO THIS POINT = 15.90489 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016347 2.384166 -0.008489 2 6 0 -0.743679 1.364227 -0.425171 3 6 0 -1.181146 0.217162 0.451699 4 6 0 -0.669873 -1.177920 -0.028749 5 6 0 0.791478 -1.163738 -0.405743 6 6 0 1.797383 -1.609358 0.355187 7 1 0 0.316404 3.190417 -0.671602 8 1 0 -1.073643 1.330535 -1.465695 9 1 0 1.022894 -0.706963 -1.368152 10 1 0 1.625384 -2.062859 1.329476 11 1 0 2.832526 -1.538985 0.033939 12 1 0 0.367507 2.448599 1.019082 13 1 0 -2.280168 0.180873 0.503752 14 1 0 -0.816762 0.391208 1.472190 15 1 0 -0.851771 -1.907271 0.771145 16 1 0 -1.267510 -1.498666 -0.894653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338483 0.000000 3 C 2.518267 1.508654 0.000000 4 C 3.627639 2.573929 1.561564 0.000000 5 C 3.653253 2.957650 2.556039 1.509262 0.000000 6 C 4.387776 3.988504 3.495300 2.533949 1.337698 7 H 1.086183 2.125905 3.513504 4.524198 4.388057 8 H 2.102775 1.092109 2.219810 2.918936 3.289920 9 H 3.523761 2.880941 3.003940 2.209357 1.090151 10 H 4.914792 4.520638 3.720968 2.810000 2.124806 11 H 4.829469 4.629111 4.400925 3.521519 2.121322 12 H 1.087827 2.120486 2.774808 3.914811 3.906258 13 H 3.223487 2.150354 1.100852 2.173229 3.474215 14 H 2.618848 2.133562 1.097484 2.176363 2.920775 15 H 4.447233 3.485047 2.173418 1.097665 2.153641 16 H 4.184490 2.948045 2.182702 1.099926 2.142578 6 7 8 9 10 6 C 0.000000 7 H 5.126932 0.000000 8 H 4.494593 2.453971 0.000000 9 H 2.093811 4.021676 2.925129 0.000000 10 H 1.088341 5.771885 5.158764 3.078740 0.000000 11 H 1.086128 5.403323 5.073579 2.435752 1.846633 12 H 4.353425 1.846975 3.082384 4.010733 4.693810 13 H 4.455717 4.144996 2.579951 3.899037 4.579246 14 H 3.476164 3.703442 3.095076 3.557788 3.465096 15 H 2.698109 5.425179 3.941581 3.087345 2.544060 16 H 3.311785 4.954395 2.892758 2.469200 3.692411 11 12 13 14 15 11 H 0.000000 12 H 4.790370 0.000000 13 H 5.414635 3.523964 0.000000 14 H 4.371672 2.416746 1.767390 0.000000 15 H 3.775335 4.530089 2.544044 2.403267 0.000000 16 H 4.204070 4.681512 2.408706 3.062147 1.764845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7259050 2.1714317 1.7821863 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3855046544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556731405 A.U. after 11 cycles Convg = 0.7391D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D+01 3.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D+00 5.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 6.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-08 1.54D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-15 7.97D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479948 0.000443548 -0.000847758 2 6 -0.001136263 0.000423588 0.000284013 3 6 0.000721540 -0.000030135 0.000733775 4 6 0.000291871 0.000348202 -0.000944996 5 6 0.000858224 0.000321283 0.000321269 6 6 -0.000417106 -0.001505011 0.000544032 7 1 -0.000188484 -0.000013425 -0.000022230 8 1 -0.000211937 0.000052423 0.000277343 9 1 0.000127395 0.000077609 0.000305728 10 1 -0.000108826 -0.000171971 -0.000240803 11 1 -0.000052294 -0.000135010 0.000177247 12 1 0.000068314 0.000011959 -0.000331633 13 1 0.000226202 -0.000037491 0.000207006 14 1 0.000168919 -0.000045014 -0.000138297 15 1 -0.000017087 0.000040821 -0.000295249 16 1 0.000149477 0.000218624 -0.000029448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505011 RMS 0.000442123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 16.20505 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010169 2.389385 -0.019062 2 6 0 -0.757122 1.369086 -0.421309 3 6 0 -1.171864 0.216776 0.459523 4 6 0 -0.665015 -1.172591 -0.039400 5 6 0 0.799926 -1.159544 -0.401704 6 6 0 1.794014 -1.627903 0.361240 7 1 0 0.292319 3.198601 -0.686418 8 1 0 -1.111111 1.338334 -1.454045 9 1 0 1.044563 -0.683460 -1.351352 10 1 0 1.607352 -2.101011 1.323470 11 1 0 2.833399 -1.557646 0.053981 12 1 0 0.385283 2.451439 1.000142 13 1 0 -2.269521 0.175639 0.532733 14 1 0 -0.787755 0.386109 1.473524 15 1 0 -0.857817 -1.914149 0.746599 16 1 0 -1.257059 -1.474930 -0.915772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338488 0.000000 3 C 2.519222 1.508541 0.000000 4 C 3.625460 2.571860 1.560820 0.000000 5 C 3.655822 2.969639 2.554197 1.509134 0.000000 6 C 4.411954 4.012808 3.494128 2.532715 1.337780 7 H 1.086187 2.125732 3.514014 4.521332 4.396835 8 H 2.102654 1.092153 2.218857 2.916328 3.316456 9 H 3.505331 2.885133 3.000373 2.209779 1.090108 10 H 4.951468 4.547149 3.720562 2.807673 2.124740 11 H 4.853352 4.656555 4.399451 3.520779 2.121591 12 H 1.087813 2.120637 2.776814 3.913741 3.895677 13 H 3.225235 2.149852 1.100865 2.172441 3.475254 14 H 2.622519 2.134847 1.097457 2.175672 2.902801 15 H 4.456461 3.486228 2.172989 1.097668 2.153170 16 H 4.164480 2.929652 2.181871 1.099979 2.143577 6 7 8 9 10 6 C 0.000000 7 H 5.162152 0.000000 8 H 4.531399 2.453459 0.000000 9 H 2.094427 4.009789 2.957215 0.000000 10 H 1.088375 5.818491 5.189771 3.079100 0.000000 11 H 1.086124 5.443084 5.120547 2.437027 1.846630 12 H 4.362769 1.846992 3.082407 3.973885 4.724700 13 H 4.449100 4.145800 2.577026 3.907810 4.564925 14 H 3.458172 3.707023 3.095473 3.532887 3.456127 15 H 2.694930 5.432915 3.935180 3.087886 2.538652 16 H 3.311074 4.929003 2.868013 2.472573 3.689313 11 12 13 14 15 11 H 0.000000 12 H 4.791791 0.000000 13 H 5.410479 3.527850 0.000000 14 H 4.348108 2.421919 1.767772 0.000000 15 H 3.772518 4.546201 2.530980 2.413404 0.000000 16 H 4.204654 4.667375 2.418186 3.064710 1.765158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7783981 2.1553103 1.7755061 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3188047450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557053626 A.U. after 11 cycles Convg = 0.7495D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D+01 3.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D+00 5.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-02 3.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 6.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-08 1.53D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-15 7.95D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481054 0.000427024 -0.000765965 2 6 -0.001049047 0.000406544 0.000253706 3 6 0.000624027 0.000002396 0.000609111 4 6 0.000321035 0.000347715 -0.000793015 5 6 0.000840090 0.000288319 0.000345085 6 6 -0.000390024 -0.001458949 0.000425987 7 1 -0.000173495 -0.000015450 -0.000010664 8 1 -0.000183007 0.000049606 0.000267850 9 1 0.000114135 0.000059025 0.000312257 10 1 -0.000094027 -0.000150883 -0.000256935 11 1 -0.000051343 -0.000136101 0.000156203 12 1 0.000046455 0.000013069 -0.000318393 13 1 0.000203187 -0.000035074 0.000172829 14 1 0.000140840 -0.000029145 -0.000123377 15 1 -0.000006088 0.000044754 -0.000255546 16 1 0.000138318 0.000187152 -0.000019132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458949 RMS 0.000409348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30014 NET REACTION COORDINATE UP TO THIS POINT = 16.50519 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003412 2.394885 -0.029533 2 6 0 -0.770619 1.374157 -0.417547 3 6 0 -1.163104 0.216761 0.466639 4 6 0 -0.659543 -1.166970 -0.049030 5 6 0 0.808720 -1.155250 -0.397033 6 6 0 1.790897 -1.647640 0.366369 7 1 0 0.267982 3.206974 -0.700593 8 1 0 -1.147858 1.346253 -1.442130 9 1 0 1.066384 -0.659255 -1.332905 10 1 0 1.589709 -2.140941 1.315482 11 1 0 2.834274 -1.578010 0.072816 12 1 0 0.401728 2.454690 0.980944 13 1 0 -2.259063 0.170144 0.559363 14 1 0 -0.761034 0.382305 1.474251 15 1 0 -0.862533 -1.919603 0.723766 16 1 0 -1.245828 -1.452388 -0.934978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338493 0.000000 3 C 2.520153 1.508442 0.000000 4 C 3.623079 2.570111 1.560192 0.000000 5 C 3.658830 2.982051 2.552730 1.508986 0.000000 6 C 4.437776 4.038211 3.494591 2.531453 1.337873 7 H 1.086189 2.125565 3.514515 4.518432 4.406080 8 H 2.102494 1.092181 2.217969 2.914700 3.343343 9 H 3.486612 2.889157 2.996061 2.210189 1.090073 10 H 4.989902 4.574981 3.722535 2.805289 2.124674 11 H 4.879360 4.685190 4.399469 3.520023 2.121876 12 H 1.087794 2.120783 2.778765 3.911977 3.885373 13 H 3.227238 2.149295 1.100863 2.171746 3.476011 14 H 2.626066 2.136063 1.097428 2.175072 2.886157 15 H 4.464541 3.487105 2.172672 1.097668 2.152560 16 H 4.145111 2.912545 2.181154 1.100044 2.144491 6 7 8 9 10 6 C 0.000000 7 H 5.198553 0.000000 8 H 4.568408 2.452909 0.000000 9 H 2.095079 3.998124 2.989459 0.000000 10 H 1.088411 5.866149 5.221036 3.079483 0.000000 11 H 1.086121 5.484532 5.167568 2.438360 1.846633 12 H 4.374540 1.846993 3.082391 3.936028 4.758469 13 H 4.443396 4.146780 2.573710 3.914995 4.552568 14 H 3.443897 3.710468 3.095822 3.507767 3.452240 15 H 2.691169 5.439545 3.929165 3.088543 2.532313 16 H 3.309580 4.904713 2.845909 2.476637 3.684961 11 12 13 14 15 11 H 0.000000 12 H 4.796316 0.000000 13 H 5.406927 3.532235 0.000000 14 H 4.328174 2.426962 1.768085 0.000000 15 H 3.769192 4.560584 2.518803 2.423284 0.000000 16 H 4.204600 4.653005 2.427409 3.066840 1.765400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8348157 2.1383192 1.7680202 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2402847084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557348005 A.U. after 11 cycles Convg = 0.7368D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D+01 3.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D+00 5.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-02 2.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-05 6.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-08 1.53D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-15 8.01D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479064 0.000409830 -0.000685942 2 6 -0.000954223 0.000382207 0.000217331 3 6 0.000528003 0.000034530 0.000495749 4 6 0.000339459 0.000340618 -0.000651243 5 6 0.000822782 0.000260603 0.000374912 6 6 -0.000366310 -0.001406354 0.000310021 7 1 -0.000157736 -0.000016242 -0.000001871 8 1 -0.000156710 0.000044969 0.000252443 9 1 0.000101062 0.000039238 0.000323232 10 1 -0.000078766 -0.000128757 -0.000277386 11 1 -0.000049142 -0.000135282 0.000135467 12 1 0.000026509 0.000014598 -0.000298182 13 1 0.000178911 -0.000031637 0.000141580 14 1 0.000115223 -0.000014574 -0.000106475 15 1 0.000002502 0.000046728 -0.000218335 16 1 0.000127501 0.000159526 -0.000011303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406354 RMS 0.000378495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30012 NET REACTION COORDINATE UP TO THIS POINT = 16.80531 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003913 2.400652 -0.039823 2 6 0 -0.784015 1.379369 -0.413991 3 6 0 -1.154981 0.217162 0.473025 4 6 0 -0.653520 -1.161094 -0.057568 5 6 0 0.817830 -1.150791 -0.391597 6 6 0 1.788085 -1.668562 0.370432 7 1 0 0.243618 3.215485 -0.714048 8 1 0 -1.183492 1.354114 -1.430194 9 1 0 1.088316 -0.634116 -1.312515 10 1 0 1.572614 -2.182859 1.305197 11 1 0 2.835181 -1.599937 0.090196 12 1 0 0.416531 2.458407 0.961742 13 1 0 -2.249009 0.164550 0.583453 14 1 0 -0.736846 0.379895 1.474504 15 1 0 -0.866062 -1.923732 0.702744 16 1 0 -1.233813 -1.431090 -0.952350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338499 0.000000 3 C 2.521031 1.508356 0.000000 4 C 3.620544 2.568661 1.559674 0.000000 5 C 3.662206 2.994681 2.551636 1.508824 0.000000 6 C 4.465206 4.064591 3.496873 2.530245 1.337973 7 H 1.086188 2.125414 3.514991 4.515559 4.415661 8 H 2.102327 1.092194 2.217142 2.913975 3.370241 9 H 3.467351 2.892592 2.990854 2.210563 1.090049 10 H 5.030217 4.604213 3.727249 2.802999 2.124611 11 H 4.907349 4.714769 4.401114 3.519297 2.122160 12 H 1.087769 2.120914 2.780588 3.909577 3.875420 13 H 3.229409 2.148695 1.100845 2.171135 3.476542 14 H 2.629418 2.137192 1.097396 2.174588 2.870948 15 H 4.471578 3.487737 2.172481 1.097664 2.151863 16 H 4.126452 2.896693 2.180515 1.100124 2.145285 6 7 8 9 10 6 C 0.000000 7 H 5.235971 0.000000 8 H 4.605334 2.452389 0.000000 9 H 2.095726 3.986365 3.021261 0.000000 10 H 1.088446 5.914871 5.252491 3.079864 0.000000 11 H 1.086118 5.527324 5.214187 2.439661 1.846646 12 H 4.388927 1.846981 3.082353 3.897081 4.795398 13 H 4.438897 4.147880 2.570052 3.920497 4.542692 14 H 3.433719 3.713710 3.096105 3.482371 3.453979 15 H 2.687014 5.445204 3.923578 3.089332 2.525320 16 H 3.307267 4.881624 2.826346 2.481364 3.679362 11 12 13 14 15 11 H 0.000000 12 H 4.804126 0.000000 13 H 5.404231 3.536946 0.000000 14 H 4.312241 2.431752 1.768328 0.000000 15 H 3.765536 4.573322 2.507528 2.432901 0.000000 16 H 4.203823 4.638488 2.436264 3.068592 1.765580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8951543 2.1205750 1.7597344 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1504174474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557616815 A.U. after 11 cycles Convg = 0.7000D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D+01 3.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D+00 5.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-02 2.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 6.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-08 1.52D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-15 8.13D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472791 0.000391545 -0.000612130 2 6 -0.000860203 0.000354178 0.000180261 3 6 0.000439705 0.000062957 0.000397371 4 6 0.000348463 0.000329344 -0.000527546 5 6 0.000808700 0.000236239 0.000408293 6 6 -0.000349456 -0.001347456 0.000202378 7 1 -0.000142232 -0.000015826 0.000003791 8 1 -0.000132485 0.000039387 0.000232097 9 1 0.000086708 0.000017569 0.000336946 10 1 -0.000063468 -0.000104704 -0.000300307 11 1 -0.000045959 -0.000132814 0.000116324 12 1 0.000010052 0.000016428 -0.000272647 13 1 0.000154052 -0.000027929 0.000114014 14 1 0.000092813 -0.000002409 -0.000088068 15 1 0.000008691 0.000047207 -0.000185666 16 1 0.000117410 0.000136285 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347456 RMS 0.000351162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30010 NET REACTION COORDINATE UP TO THIS POINT = 17.10542 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011765 2.406669 -0.049861 2 6 0 -0.797158 1.384644 -0.410718 3 6 0 -1.147574 0.217994 0.478693 4 6 0 -0.647022 -1.155005 -0.065012 5 6 0 0.827213 -1.146149 -0.385300 6 6 0 1.785598 -1.690572 0.373346 7 1 0 0.219447 3.224060 -0.726770 8 1 0 -1.217591 1.361707 -1.418487 9 1 0 1.110283 -0.608023 -1.289997 10 1 0 1.556161 -2.226724 1.292416 11 1 0 2.836133 -1.623227 0.105974 12 1 0 0.429447 2.462685 0.942800 13 1 0 -2.239538 0.158984 0.604895 14 1 0 -0.715352 0.378878 1.474438 15 1 0 -0.868601 -1.926683 0.683496 16 1 0 -1.221038 -1.410993 -0.968037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338505 0.000000 3 C 2.521851 1.508282 0.000000 4 C 3.617914 2.567464 1.559261 0.000000 5 C 3.665914 3.007348 2.550912 1.508652 0.000000 6 C 4.494107 4.091740 3.501031 2.529156 1.338074 7 H 1.086183 2.125283 3.515441 4.512749 4.425462 8 H 2.102166 1.092195 2.216365 2.913981 3.396769 9 H 3.447506 2.895200 2.984709 2.210859 1.090039 10 H 5.072320 4.634734 3.734833 2.800930 2.124556 11 H 4.937091 4.745004 4.404422 3.518641 2.122431 12 H 1.087741 2.121024 2.782270 3.906680 3.865974 13 H 3.231682 2.148063 1.100815 2.170587 3.476898 14 H 2.632577 2.138240 1.097364 2.174252 2.857244 15 H 4.477714 3.488165 2.172420 1.097656 2.151126 16 H 4.108520 2.881990 2.179914 1.100218 2.145939 6 7 8 9 10 6 C 0.000000 7 H 5.274153 0.000000 8 H 4.641790 2.451920 0.000000 9 H 2.096348 3.974377 3.052104 0.000000 10 H 1.088481 5.964476 5.283894 3.080237 0.000000 11 H 1.086115 5.571059 5.259894 2.440888 1.846667 12 H 4.406015 1.846959 3.082299 3.857223 4.835522 13 H 4.435785 4.149052 2.566124 3.924310 4.535595 14 H 3.427795 3.716750 3.096323 3.456735 3.461512 15 H 2.682670 5.450033 3.918371 3.090230 2.517992 16 H 3.304139 4.859725 2.809053 2.486659 3.672588 11 12 13 14 15 11 H 0.000000 12 H 4.815298 0.000000 13 H 5.402557 3.541850 0.000000 14 H 4.300484 2.436279 1.768502 0.000000 15 H 3.761738 4.584618 2.497128 2.442271 0.000000 16 H 4.202282 4.623936 2.444644 3.070023 1.765704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9592287 2.1022392 1.7507037 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0501518427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913730. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557862508 A.U. after 11 cycles Convg = 0.5960D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D+01 3.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D+00 5.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-02 2.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 6.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-08 1.51D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-15 8.12D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462454 0.000372612 -0.000545636 2 6 -0.000768199 0.000324008 0.000145816 3 6 0.000361648 0.000085757 0.000314059 4 6 0.000348650 0.000314720 -0.000422899 5 6 0.000796043 0.000211529 0.000441331 6 6 -0.000340522 -0.001279472 0.000106586 7 1 -0.000127443 -0.000014491 0.000006564 8 1 -0.000109588 0.000033614 0.000207093 9 1 0.000070396 -0.000006619 0.000350355 10 1 -0.000048052 -0.000077507 -0.000322771 11 1 -0.000042308 -0.000128754 0.000099260 12 1 -0.000002674 0.000018866 -0.000243043 13 1 0.000129746 -0.000024166 0.000090471 14 1 0.000073644 0.000006842 -0.000069643 15 1 0.000013170 0.000046717 -0.000157831 16 1 0.000107944 0.000116344 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279472 RMS 0.000326898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30010 NET REACTION COORDINATE UP TO THIS POINT = 17.40552 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020129 2.412963 -0.059600 2 6 0 -0.809897 1.389910 -0.407794 3 6 0 -1.140899 0.219251 0.483676 4 6 0 -0.640128 -1.148750 -0.071388 5 6 0 0.836821 -1.141368 -0.378085 6 6 0 1.783419 -1.713538 0.375092 7 1 0 0.195617 3.232649 -0.738826 8 1 0 -1.249689 1.368790 -1.407294 9 1 0 1.132187 -0.581195 -1.265307 10 1 0 1.540383 -2.272277 1.277092 11 1 0 2.837118 -1.647704 0.120093 12 1 0 0.440221 2.467731 0.924370 13 1 0 -2.230756 0.153562 0.623694 14 1 0 -0.696574 0.379195 1.474198 15 1 0 -0.870342 -1.928598 0.665946 16 1 0 -1.207553 -1.392041 -0.982186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338510 0.000000 3 C 2.522626 1.508218 0.000000 4 C 3.615292 2.566474 1.558940 0.000000 5 C 3.670022 3.019922 2.550547 1.508475 0.000000 6 C 4.524351 4.119416 3.507008 2.528223 1.338172 7 H 1.086177 2.125165 3.515871 4.510056 4.435459 8 H 2.101998 1.092183 2.215636 2.914485 3.422526 9 H 3.427323 2.896942 2.977679 2.211032 1.090045 10 H 5.115996 4.666291 3.745196 2.799167 2.124516 11 H 4.968417 4.775613 4.409346 3.518077 2.122675 12 H 1.087712 2.121121 2.783848 3.903540 3.857366 13 H 3.233984 2.147408 1.100777 2.170081 3.477130 14 H 2.635588 2.139224 1.097334 2.174084 2.845060 15 H 4.483127 3.488418 2.172482 1.097643 2.150381 16 H 4.091356 2.868328 2.179324 1.100325 2.146448 6 7 8 9 10 6 C 0.000000 7 H 5.312880 0.000000 8 H 4.677328 2.451475 0.000000 9 H 2.096953 3.962291 3.081547 0.000000 10 H 1.088513 6.014692 5.314866 3.080613 0.000000 11 H 1.086112 5.615435 5.304162 2.442041 1.846690 12 H 4.425935 1.846930 3.082227 3.816995 4.878775 13 H 4.434126 4.150243 2.562066 3.926522 4.531348 14 H 3.426067 3.719634 3.096487 3.430977 3.474641 15 H 2.678301 5.454183 3.913438 3.091174 2.510619 16 H 3.300224 4.838994 2.793685 2.492391 3.664738 11 12 13 14 15 11 H 0.000000 12 H 4.829987 0.000000 13 H 5.401993 3.546816 0.000000 14 H 4.292890 2.440613 1.768610 0.000000 15 H 3.757941 4.594786 2.487549 2.451403 0.000000 16 H 4.199970 4.609550 2.452485 3.071189 1.765770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0268441 2.0834384 1.7409956 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9402815989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913883. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558086497 A.U. after 10 cycles Convg = 0.8870D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D+01 3.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D+00 4.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-02 2.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 6.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-08 1.51D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-15 8.22D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448798 0.000354358 -0.000484084 2 6 -0.000674250 0.000291344 0.000113720 3 6 0.000293935 0.000102755 0.000243783 4 6 0.000339582 0.000295596 -0.000332367 5 6 0.000779504 0.000181616 0.000468685 6 6 -0.000338076 -0.001197281 0.000023337 7 1 -0.000113390 -0.000012713 0.000007210 8 1 -0.000088356 0.000027679 0.000177611 9 1 0.000053300 -0.000033116 0.000360333 10 1 -0.000032581 -0.000046595 -0.000341470 11 1 -0.000038570 -0.000123029 0.000083828 12 1 -0.000012244 0.000022109 -0.000210223 13 1 0.000107136 -0.000020190 0.000070628 14 1 0.000057334 0.000013416 -0.000052821 15 1 0.000016696 0.000045470 -0.000133497 16 1 0.000098781 0.000098581 0.000005328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197281 RMS 0.000303795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30010 NET REACTION COORDINATE UP TO THIS POINT = 17.70562 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029044 2.419616 -0.069016 2 6 0 -0.822070 1.395099 -0.405312 3 6 0 -1.134913 0.220934 0.488012 4 6 0 -0.632911 -1.142387 -0.076691 5 6 0 0.846597 -1.136544 -0.369926 6 6 0 1.781515 -1.737337 0.375673 7 1 0 0.172179 3.241254 -0.750325 8 1 0 -1.279296 1.375094 -1.396957 9 1 0 1.153923 -0.553993 -1.238501 10 1 0 1.525290 -2.319152 1.259282 11 1 0 2.838113 -1.673247 0.132510 12 1 0 0.448530 2.473861 0.906706 13 1 0 -2.222698 0.148419 0.639935 14 1 0 -0.680408 0.380802 1.473887 15 1 0 -0.871419 -1.929582 0.650100 16 1 0 -1.193449 -1.374234 -0.994852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338514 0.000000 3 C 2.523376 1.508164 0.000000 4 C 3.612836 2.565660 1.558698 0.000000 5 C 3.674720 3.032312 2.550526 1.508298 0.000000 6 C 4.555890 4.147378 3.514683 2.527459 1.338261 7 H 1.086169 2.125054 3.516291 4.507579 4.445746 8 H 2.101805 1.092161 2.214958 2.915240 3.447105 9 H 3.407266 2.897881 2.969870 2.211059 1.090063 10 H 5.161032 4.698577 3.758134 2.797754 2.124501 11 H 5.001273 4.806344 4.415794 3.517611 2.122883 12 H 1.087682 2.121212 2.785368 3.900492 3.850100 13 H 3.236211 2.146744 1.100734 2.169599 3.477286 14 H 2.638482 2.140152 1.097306 2.174087 2.834383 15 H 4.488012 3.488529 2.172653 1.097628 2.149637 16 H 4.075084 2.855641 2.178732 1.100443 2.146815 6 7 8 9 10 6 C 0.000000 7 H 5.352028 0.000000 8 H 4.711476 2.451013 0.000000 9 H 2.097553 3.950448 3.109186 0.000000 10 H 1.088543 6.065274 5.344975 3.081009 0.000000 11 H 1.086110 5.660294 5.346467 2.443132 1.846703 12 H 4.448936 1.846893 3.082131 3.777221 4.925109 13 H 4.433919 4.151372 2.558059 3.927273 4.529891 14 H 3.428360 3.722393 3.096615 3.405240 3.492980 15 H 2.674010 5.457823 3.908669 3.092098 2.503414 16 H 3.295541 4.819488 2.779903 2.498462 3.655890 11 12 13 14 15 11 H 0.000000 12 H 4.848504 0.000000 13 H 5.402570 3.551662 0.000000 14 H 4.289336 2.444809 1.768653 0.000000 15 H 3.754229 4.604175 2.478739 2.460281 0.000000 16 H 4.196885 4.595634 2.459747 3.072138 1.765781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0979253 2.0642301 1.7306650 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8211812975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913883. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558289031 A.U. after 10 cycles Convg = 0.8745D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D+00 5.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-02 2.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 6.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-08 1.50D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-15 8.16D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 60.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432591 0.000337411 -0.000424967 2 6 -0.000575716 0.000255696 0.000081996 3 6 0.000236248 0.000114687 0.000184485 4 6 0.000321288 0.000270830 -0.000250577 5 6 0.000754374 0.000144198 0.000485293 6 6 -0.000339952 -0.001097757 -0.000047885 7 1 -0.000099964 -0.000010870 0.000006500 8 1 -0.000069776 0.000021145 0.000144774 9 1 0.000037732 -0.000060615 0.000365806 10 1 -0.000017594 -0.000012597 -0.000354226 11 1 -0.000034701 -0.000115684 0.000069372 12 1 -0.000019126 0.000025783 -0.000175014 13 1 0.000086945 -0.000015861 0.000053988 14 1 0.000043661 0.000017840 -0.000038556 15 1 0.000019518 0.000043255 -0.000110983 16 1 0.000089653 0.000082539 0.000009993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097757 RMS 0.000280331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30010 NET REACTION COORDINATE UP TO THIS POINT = 18.00573 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038579 2.426731 -0.078090 2 6 0 -0.833499 1.400133 -0.403401 3 6 0 -1.129543 0.223052 0.491737 4 6 0 -0.625439 -1.135986 -0.080863 5 6 0 0.856468 -1.131779 -0.360811 6 6 0 1.779847 -1.761844 0.375088 7 1 0 0.149145 3.249908 -0.761378 8 1 0 -1.305922 1.380313 -1.387870 9 1 0 1.175401 -0.526735 -1.209635 10 1 0 1.510898 -2.366989 1.239061 11 1 0 2.839085 -1.699732 0.143162 12 1 0 0.454000 2.481412 0.890086 13 1 0 -2.215352 0.143719 0.653746 14 1 0 -0.666683 0.383692 1.473565 15 1 0 -0.871900 -1.929712 0.636081 16 1 0 -1.178855 -1.357648 -1.005988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338517 0.000000 3 C 2.524105 1.508123 0.000000 4 C 3.610729 2.565000 1.558517 0.000000 5 C 3.680222 3.044402 2.550812 1.508124 0.000000 6 C 4.588704 4.175371 3.523913 2.526854 1.338341 7 H 1.086160 2.124948 3.516703 4.505458 4.456450 8 H 2.101588 1.092133 2.214337 2.916005 3.470071 9 H 3.387787 2.898020 2.961353 2.210959 1.090092 10 H 5.207256 4.731289 3.773424 2.796695 2.124526 11 H 5.035633 4.836918 4.423642 3.517233 2.123048 12 H 1.087653 2.121303 2.786841 3.897885 3.844721 13 H 3.238220 2.146079 1.100692 2.169128 3.477398 14 H 2.641242 2.141024 1.097283 2.174251 2.825169 15 H 4.492556 3.488534 2.172926 1.097612 2.148894 16 H 4.059894 2.843895 2.178124 1.100572 2.147046 6 7 8 9 10 6 C 0.000000 7 H 5.391512 0.000000 8 H 4.743748 2.450530 0.000000 9 H 2.098141 3.939184 3.134576 0.000000 10 H 1.088570 6.116017 5.373781 3.081429 0.000000 11 H 1.086109 5.705516 5.386263 2.444141 1.846702 12 H 4.475301 1.846850 3.082017 3.738743 4.974517 13 H 4.435136 4.152329 2.554295 3.926691 4.531135 14 H 3.434456 3.725016 3.096723 3.379603 3.516120 15 H 2.669842 5.461125 3.903975 3.092968 2.496502 16 H 3.290085 4.801353 2.767383 2.504877 3.646064 11 12 13 14 15 11 H 0.000000 12 H 4.871191 0.000000 13 H 5.404289 3.556136 0.000000 14 H 4.289643 2.448838 1.768633 0.000000 15 H 3.750636 4.613085 2.470687 2.468873 0.000000 16 H 4.193019 4.582542 2.466403 3.072908 1.765749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1724814 2.0446569 1.7197710 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6934435178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913883. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558470155 A.U. after 10 cycles Convg = 0.9193D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D+01 4.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D+00 5.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-02 2.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 6.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-08 1.49D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-15 8.07D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414304 0.000321006 -0.000368222 2 6 -0.000475434 0.000218124 0.000050350 3 6 0.000188717 0.000121762 0.000135701 4 6 0.000295754 0.000241833 -0.000176319 5 6 0.000721262 0.000102300 0.000489362 6 6 -0.000344499 -0.000984113 -0.000106876 7 1 -0.000087321 -0.000009107 0.000004826 8 1 -0.000054735 0.000013902 0.000110656 9 1 0.000025015 -0.000087845 0.000368114 10 1 -0.000003979 0.000023094 -0.000361620 11 1 -0.000030697 -0.000107127 0.000055939 12 1 -0.000023500 0.000029028 -0.000138967 13 1 0.000069345 -0.000011368 0.000040296 14 1 0.000032631 0.000020452 -0.000027260 15 1 0.000021330 0.000039808 -0.000089752 16 1 0.000080415 0.000068249 0.000013770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984113 RMS 0.000256818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30009 NET REACTION COORDINATE UP TO THIS POINT = 18.30582 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048779 2.434362 -0.086792 2 6 0 -0.844010 1.404914 -0.402199 3 6 0 -1.124713 0.225596 0.494889 4 6 0 -0.617795 -1.129629 -0.083840 5 6 0 0.866350 -1.127132 -0.350746 6 6 0 1.778367 -1.786896 0.373330 7 1 0 0.126566 3.258608 -0.772061 8 1 0 -1.329146 1.384142 -1.380414 9 1 0 1.196562 -0.499571 -1.178702 10 1 0 1.497190 -2.415474 1.216458 11 1 0 2.840000 -1.726944 0.152019 12 1 0 0.456309 2.490612 0.874796 13 1 0 -2.208693 0.139618 0.665279 14 1 0 -0.655197 0.387845 1.473265 15 1 0 -0.871829 -1.929076 0.624024 16 1 0 -1.163921 -1.342375 -1.015530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338520 0.000000 3 C 2.524804 1.508096 0.000000 4 C 3.609130 2.564455 1.558373 0.000000 5 C 3.686648 3.056016 2.551333 1.507956 0.000000 6 C 4.622683 4.203089 3.534512 2.526381 1.338413 7 H 1.086150 2.124853 3.517105 4.503814 4.467606 8 H 2.101371 1.092105 2.213771 2.916533 3.490976 9 H 3.369140 2.897232 2.952134 2.210789 1.090130 10 H 5.254464 4.764098 3.790816 2.795950 2.124597 11 H 5.071345 4.866993 4.432711 3.516925 2.123168 12 H 1.087626 2.121388 2.788236 3.896001 3.841634 13 H 3.239860 2.145424 1.100653 2.168668 3.477477 14 H 2.643814 2.141832 1.097264 2.174557 2.817317 15 H 4.496917 3.488467 2.173301 1.097598 2.148152 16 H 4.045966 2.833040 2.177484 1.100709 2.147154 6 7 8 9 10 6 C 0.000000 7 H 5.431158 0.000000 8 H 4.773650 2.450064 0.000000 9 H 2.098691 3.928633 3.157255 0.000000 10 H 1.088594 6.166687 5.400833 3.081859 0.000000 11 H 1.086111 5.750859 5.423005 2.445026 1.846685 12 H 4.505150 1.846805 3.081899 3.702165 5.026912 13 H 4.437718 4.153009 2.550942 3.924868 4.534960 14 H 3.444066 3.727456 3.096820 3.354020 3.543631 15 H 2.665822 5.464240 3.899272 3.093792 2.489942 16 H 3.283838 4.784734 2.755782 2.511738 3.635220 11 12 13 14 15 11 H 0.000000 12 H 4.898179 0.000000 13 H 5.407105 3.559959 0.000000 14 H 4.293533 2.452599 1.768560 0.000000 15 H 3.747175 4.621740 2.463413 2.477148 0.000000 16 H 4.188371 4.570587 2.472442 3.073525 1.765693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2504372 2.0248328 1.7084190 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5587972293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914029. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558630835 A.U. after 10 cycles Convg = 0.9937D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D+01 4.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D+00 5.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-02 2.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 6.47D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-08 1.48D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-15 8.04D-09. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 60.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394737 0.000302983 -0.000315941 2 6 -0.000380429 0.000181606 0.000021231 3 6 0.000151208 0.000123908 0.000097603 4 6 0.000266925 0.000212328 -0.000113210 5 6 0.000685693 0.000061898 0.000483462 6 6 -0.000350570 -0.000864962 -0.000152744 7 1 -0.000075834 -0.000007273 0.000002375 8 1 -0.000042991 0.000006783 0.000078365 9 1 0.000014066 -0.000114774 0.000369147 10 1 0.000007487 0.000058919 -0.000366267 11 1 -0.000026804 -0.000098148 0.000044374 12 1 -0.000025584 0.000031291 -0.000104599 13 1 0.000054391 -0.000007240 0.000029509 14 1 0.000024151 0.000021365 -0.000018855 15 1 0.000021690 0.000035412 -0.000070837 16 1 0.000071338 0.000055902 0.000016386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864962 RMS 0.000235017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30009 NET REACTION COORDINATE UP TO THIS POINT = 18.60590 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059623 2.442485 -0.095069 2 6 0 -0.853475 1.409345 -0.401780 3 6 0 -1.120361 0.228516 0.497513 4 6 0 -0.610062 -1.123385 -0.085649 5 6 0 0.876168 -1.122597 -0.339763 6 6 0 1.777015 -1.812266 0.370419 7 1 0 0.104537 3.267301 -0.782402 8 1 0 -1.348709 1.386369 -1.374847 9 1 0 1.217384 -0.472536 -1.145666 10 1 0 1.484058 -2.464307 1.191458 11 1 0 2.840826 -1.754573 0.159170 12 1 0 0.455324 2.501504 0.861085 13 1 0 -2.202690 0.136205 0.674722 14 1 0 -0.645725 0.393144 1.473000 15 1 0 -0.871291 -1.927811 0.613896 16 1 0 -1.148774 -1.328421 -1.023536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338526 0.000000 3 C 2.525465 1.508083 0.000000 4 C 3.608116 2.563964 1.558242 0.000000 5 C 3.693967 3.066960 2.551993 1.507798 0.000000 6 C 4.657557 4.230195 3.546228 2.526004 1.338479 7 H 1.086139 2.124773 3.517495 4.502693 4.479124 8 H 2.101180 1.092082 2.213255 2.916590 3.509471 9 H 3.351395 2.895392 2.942203 2.210611 1.090178 10 H 5.302331 4.796629 3.809967 2.795427 2.124700 11 H 5.108086 4.896213 4.442760 3.516669 2.123253 12 H 1.087604 2.121460 2.789523 3.895019 3.840997 13 H 3.241025 2.144791 1.100619 2.168224 3.477518 14 H 2.646158 2.142575 1.097250 2.174976 2.810648 15 H 4.501214 3.488342 2.173782 1.097590 2.147429 16 H 4.033366 2.822968 2.176798 1.100856 2.147162 6 7 8 9 10 6 C 0.000000 7 H 5.470666 0.000000 8 H 4.800768 2.449658 0.000000 9 H 2.099185 3.918772 3.176930 0.000000 10 H 1.088616 6.216955 5.425697 3.082274 0.000000 11 H 1.086116 5.795952 5.456274 2.445767 1.846662 12 H 4.538308 1.846766 3.081794 3.667792 5.081999 13 H 4.441531 4.153345 2.548122 3.921898 4.541122 14 H 3.456760 3.729680 3.096921 3.328361 3.574950 15 H 2.661984 5.467274 3.894459 3.094584 2.483763 16 H 3.276807 4.769654 2.744718 2.519159 3.623292 11 12 13 14 15 11 H 0.000000 12 H 4.929249 0.000000 13 H 5.410904 3.562922 0.000000 14 H 4.300567 2.455999 1.768448 0.000000 15 H 3.743875 4.630318 2.456926 2.485111 0.000000 16 H 4.182978 4.559962 2.477892 3.074011 1.765630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3315058 2.0049641 1.6967712 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4201299695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914029. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558773158 A.U. after 10 cycles Convg = 0.9681D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D+01 4.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D+00 5.89D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-02 2.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 6.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-08 1.48D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-15 7.94D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 60.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374379 0.000281787 -0.000269404 2 6 -0.000297007 0.000149716 -0.000002231 3 6 0.000122671 0.000121323 0.000069470 4 6 0.000238479 0.000185739 -0.000065492 5 6 0.000653352 0.000026003 0.000472064 6 6 -0.000357286 -0.000749359 -0.000184888 7 1 -0.000065834 -0.000005305 -0.000000389 8 1 -0.000033391 0.000000995 0.000051113 9 1 0.000002667 -0.000141856 0.000369104 10 1 0.000017074 0.000094431 -0.000370590 11 1 -0.000023631 -0.000089537 0.000035541 12 1 -0.000026219 0.000032507 -0.000075004 13 1 0.000042127 -0.000003977 0.000021415 14 1 0.000017731 0.000020761 -0.000012946 15 1 0.000020615 0.000031140 -0.000055870 16 1 0.000063030 0.000045632 0.000018107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749359 RMS 0.000216462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30009 NET REACTION COORDINATE UP TO THIS POINT = 18.90600 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071036 2.451028 -0.102846 2 6 0 -0.861853 1.413379 -0.402117 3 6 0 -1.116418 0.231724 0.499661 4 6 0 -0.602311 -1.117298 -0.086453 5 6 0 0.885881 -1.118170 -0.327931 6 6 0 1.775716 -1.837717 0.366429 7 1 0 0.083125 3.275931 -0.792370 8 1 0 -1.364612 1.386972 -1.371214 9 1 0 1.237884 -0.445719 -1.110563 10 1 0 1.471304 -2.513151 1.164080 11 1 0 2.841530 -1.782327 0.164845 12 1 0 0.451156 2.513979 0.849102 13 1 0 -2.197292 0.133466 0.682303 14 1 0 -0.638007 0.399357 1.472780 15 1 0 -0.870444 -1.926090 0.605404 16 1 0 -1.133470 -1.315637 -1.030251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338533 0.000000 3 C 2.526093 1.508082 0.000000 4 C 3.607697 2.563460 1.558106 0.000000 5 C 3.702098 3.077144 2.552709 1.507657 0.000000 6 C 4.692978 4.256413 3.558760 2.525692 1.338541 7 H 1.086127 2.124707 3.517874 4.502066 4.490907 8 H 2.101027 1.092069 2.212774 2.916004 3.525463 9 H 3.334653 2.892583 2.931636 2.210461 1.090233 10 H 5.350420 4.828481 3.830417 2.795017 2.124804 11 H 5.145483 4.924330 4.453522 3.516455 2.123322 12 H 1.087590 2.121523 2.790713 3.895026 3.842772 13 H 3.241685 2.144187 1.100592 2.167801 3.477517 14 H 2.648285 2.143265 1.097241 2.175482 2.804939 15 H 4.505534 3.488155 2.174362 1.097591 2.146748 16 H 4.022016 2.813513 2.176063 1.101010 2.147097 6 7 8 9 10 6 C 0.000000 7 H 5.509725 0.000000 8 H 4.824902 2.449320 0.000000 9 H 2.099626 3.909654 3.193694 0.000000 10 H 1.088634 6.266435 5.448036 3.082655 0.000000 11 H 1.086123 5.840465 5.485942 2.446399 1.846644 12 H 4.574351 1.846739 3.081714 3.635799 5.139256 13 H 4.446362 4.153317 2.545892 3.917941 4.549207 14 H 3.471969 3.731704 3.097037 3.302541 3.609320 15 H 2.658399 5.470291 3.889421 3.095334 2.478012 16 H 3.269044 4.755963 2.733821 2.527159 3.610260 11 12 13 14 15 11 H 0.000000 12 H 4.963904 0.000000 13 H 5.415511 3.564960 0.000000 14 H 4.310176 2.459040 1.768310 0.000000 15 H 3.740790 4.638990 2.451165 2.492804 0.000000 16 H 4.176922 4.550710 2.482833 3.074386 1.765560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4152502 1.9852634 1.6849995 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2802123761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914175. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558899498 A.U. after 10 cycles Convg = 0.8199D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D+00 5.96D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-02 3.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 6.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-08 1.46D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-15 7.54D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 61.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352861 0.000257476 -0.000227670 2 6 -0.000227235 0.000124529 -0.000018647 3 6 0.000101278 0.000114826 0.000049154 4 6 0.000211827 0.000162806 -0.000034087 5 6 0.000625677 -0.000007212 0.000457432 6 6 -0.000363778 -0.000641032 -0.000204003 7 1 -0.000057306 -0.000003447 -0.000002654 8 1 -0.000024822 -0.000002819 0.000030994 9 1 -0.000010485 -0.000168954 0.000365906 10 1 0.000025929 0.000129787 -0.000374098 11 1 -0.000021699 -0.000081600 0.000029505 12 1 -0.000026561 0.000032711 -0.000052371 13 1 0.000032508 -0.000001721 0.000015505 14 1 0.000012755 0.000019026 -0.000008936 15 1 0.000018747 0.000028221 -0.000045608 16 1 0.000056027 0.000037402 0.000019578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641032 RMS 0.000201124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30011 NET REACTION COORDINATE UP TO THIS POINT = 19.20611 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082960 2.459950 -0.110051 2 6 0 -0.869185 1.417036 -0.403095 3 6 0 -1.112788 0.235129 0.501388 4 6 0 -0.594580 -1.111376 -0.086496 5 6 0 0.895483 -1.113919 -0.315367 6 6 0 1.774402 -1.863060 0.361485 7 1 0 0.062267 3.284519 -0.801892 8 1 0 -1.377086 1.386105 -1.369370 9 1 0 1.258097 -0.419443 -1.073625 10 1 0 1.458711 -2.561595 1.134488 11 1 0 2.842083 -1.810066 0.169318 12 1 0 0.444062 2.527890 0.838881 13 1 0 -2.192395 0.131317 0.688285 14 1 0 -0.631736 0.406204 1.472600 15 1 0 -0.869488 -1.924065 0.598110 16 1 0 -1.118007 -1.303766 -1.036016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338542 0.000000 3 C 2.526704 1.508091 0.000000 4 C 3.607863 2.562911 1.557955 0.000000 5 C 3.711070 3.086662 2.553462 1.507539 0.000000 6 C 4.728694 4.281608 3.571811 2.525428 1.338596 7 H 1.086116 2.124649 3.518249 4.501903 4.503022 8 H 2.100902 1.092066 2.212315 2.914703 3.539154 9 H 3.319309 2.889221 2.920655 2.210341 1.090294 10 H 5.398291 4.859298 3.851634 2.794627 2.124870 11 H 5.183334 4.951298 4.464761 3.516284 2.123392 12 H 1.087584 2.121584 2.791852 3.896069 3.846926 13 H 3.241849 2.143611 1.100572 2.167392 3.477488 14 H 2.650247 2.143920 1.097237 2.176054 2.800000 15 H 4.509956 3.487889 2.175009 1.097598 2.146135 16 H 4.011768 2.804508 2.175278 1.101171 2.146979 6 7 8 9 10 6 C 0.000000 7 H 5.548190 0.000000 8 H 4.846112 2.449030 0.000000 9 H 2.100033 3.901690 3.208062 0.000000 10 H 1.088644 6.314798 5.467668 3.082990 0.000000 11 H 1.086130 5.884336 5.512209 2.446987 1.846637 12 H 4.612824 1.846724 3.081660 3.606536 5.198053 13 H 4.451946 4.152928 2.544242 3.913255 4.558668 14 H 3.489074 3.733583 3.097183 3.276648 3.645837 15 H 2.655158 5.473346 3.884051 3.095998 2.472783 16 H 3.260651 4.743439 2.722802 2.535609 3.596206 11 12 13 14 15 11 H 0.000000 12 H 5.001667 0.000000 13 H 5.420725 3.566111 0.000000 14 H 4.321784 2.461806 1.768154 0.000000 15 H 3.737996 4.647933 2.445979 2.500282 0.000000 16 H 4.170309 4.542783 2.487366 3.074672 1.765474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5013153 1.9658270 1.6732163 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1401342133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914175. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559011356 A.U. after 11 cycles Convg = 0.4468D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D+01 4.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D+00 6.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-02 3.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 6.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-08 1.45D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-15 7.45D-09. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 61.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329135 0.000230583 -0.000188814 2 6 -0.000168856 0.000105745 -0.000028514 3 6 0.000085362 0.000105494 0.000034272 4 6 0.000185958 0.000141455 -0.000015857 5 6 0.000598220 -0.000042085 0.000436921 6 6 -0.000368779 -0.000536840 -0.000212038 7 1 -0.000049901 -0.000002099 -0.000003760 8 1 -0.000016638 -0.000004748 0.000018160 9 1 -0.000024471 -0.000194104 0.000356376 10 1 0.000035174 0.000164382 -0.000372243 11 1 -0.000020944 -0.000073906 0.000025375 12 1 -0.000027308 0.000031878 -0.000036836 13 1 0.000025332 -0.000000226 0.000011203 14 1 0.000008873 0.000016609 -0.000006307 15 1 0.000016923 0.000027108 -0.000039297 16 1 0.000050190 0.000030755 0.000021359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598220 RMS 0.000187324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30014 NET REACTION COORDINATE UP TO THIS POINT = 19.50624 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095440 2.469312 -0.116639 2 6 0 -0.875536 1.420385 -0.404597 3 6 0 -1.109313 0.238675 0.502756 4 6 0 -0.586873 -1.105621 -0.085983 5 6 0 0.904979 -1.110030 -0.302235 6 6 0 1.773031 -1.888190 0.355729 7 1 0 0.041705 3.293206 -0.810914 8 1 0 -1.386414 1.383944 -1.369115 9 1 0 1.278032 -0.394296 -1.035330 10 1 0 1.446166 -2.609125 1.103088 11 1 0 2.842459 -1.837819 0.172767 12 1 0 0.434218 2.543237 0.830378 13 1 0 -2.187819 0.129687 0.692973 14 1 0 -0.626526 0.413482 1.472442 15 1 0 -0.868586 -1.921815 0.591667 16 1 0 -1.102399 -1.292580 -1.041084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338551 0.000000 3 C 2.527317 1.508105 0.000000 4 C 3.608683 2.562332 1.557783 0.000000 5 C 3.721152 3.095757 2.554288 1.507451 0.000000 6 C 4.764676 4.305772 3.585119 2.525207 1.338643 7 H 1.086107 2.124591 3.518627 4.502257 4.515804 8 H 2.100794 1.092071 2.211861 2.912667 3.550862 9 H 3.306156 2.885957 2.909601 2.210230 1.090355 10 H 5.445623 4.888800 3.873091 2.794220 2.124877 11 H 5.221722 4.977221 4.476295 3.516161 2.123472 12 H 1.087586 2.121655 2.792997 3.898270 3.853672 13 H 3.241507 2.143046 1.100562 2.166977 3.477462 14 H 2.652106 2.144560 1.097238 2.176680 2.795724 15 H 4.514582 3.487533 2.175677 1.097608 2.145597 16 H 4.002549 2.795847 2.174450 1.101334 2.146809 6 7 8 9 10 6 C 0.000000 7 H 5.586181 0.000000 8 H 4.864571 2.448754 0.000000 9 H 2.100426 3.895708 3.220687 0.000000 10 H 1.088639 6.361873 5.484515 3.083273 0.000000 11 H 1.086135 5.927838 5.535389 2.447588 1.846631 12 H 4.653522 1.846716 3.081629 3.580781 5.257875 13 H 4.458015 4.152145 2.543151 3.908161 4.568932 14 H 3.507509 3.735379 3.097366 3.250965 3.683562 15 H 2.652346 5.476523 3.878254 3.096515 2.468202 16 H 3.251758 4.731954 2.711467 2.544288 3.581333 11 12 13 14 15 11 H 0.000000 12 H 5.042393 0.000000 13 H 5.426361 3.566397 0.000000 14 H 4.334901 2.464403 1.767979 0.000000 15 H 3.735557 4.657357 2.441168 2.507583 0.000000 16 H 4.163246 4.536194 2.491573 3.074885 1.765355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5896482 1.9465767 1.6614424 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9987873074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914175. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559108743 A.U. after 11 cycles Convg = 0.4487D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D+01 4.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D+00 6.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 6.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-08 1.43D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-15 7.56D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 61.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301947 0.000200457 -0.000151453 2 6 -0.000117215 0.000092072 -0.000033001 3 6 0.000073873 0.000094021 0.000023482 4 6 0.000158486 0.000118628 -0.000005395 5 6 0.000563520 -0.000080788 0.000404198 6 6 -0.000369398 -0.000429171 -0.000210737 7 1 -0.000043166 -0.000001697 -0.000003513 8 1 -0.000008519 -0.000005217 0.000011269 9 1 -0.000036980 -0.000213854 0.000337894 10 1 0.000044418 0.000194563 -0.000358736 11 1 -0.000020753 -0.000065461 0.000021813 12 1 -0.000028647 0.000029732 -0.000027242 13 1 0.000020162 0.000000907 0.000008097 14 1 0.000006061 0.000013902 -0.000004906 15 1 0.000015552 0.000027078 -0.000035153 16 1 0.000044552 0.000024828 0.000023383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563520 RMS 0.000172591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30015 NET REACTION COORDINATE UP TO THIS POINT = 19.80639 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108660 2.479291 -0.122600 2 6 0 -0.880909 1.423476 -0.406562 3 6 0 -1.105761 0.242356 0.503841 4 6 0 -0.579196 -1.100065 -0.084989 5 6 0 0.914346 -1.106776 -0.288754 6 6 0 1.771598 -1.913045 0.349292 7 1 0 0.021017 3.302220 -0.819439 8 1 0 -1.392696 1.380520 -1.370344 9 1 0 1.297621 -0.370976 -0.996354 10 1 0 1.433717 -2.655192 1.070497 11 1 0 2.842642 -1.865667 0.175199 12 1 0 0.421522 2.560264 0.823558 13 1 0 -2.183303 0.128596 0.696725 14 1 0 -0.621889 0.421112 1.472273 15 1 0 -0.867813 -1.919352 0.586001 16 1 0 -1.086776 -1.282014 -1.045483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338562 0.000000 3 C 2.527948 1.508123 0.000000 4 C 3.610347 2.561776 1.557589 0.000000 5 C 3.732831 3.104673 2.555230 1.507393 0.000000 6 C 4.801111 4.328912 3.598449 2.525029 1.338676 7 H 1.086100 2.124528 3.519015 4.503308 4.529780 8 H 2.100693 1.092084 2.211406 2.909848 3.560747 9 H 3.296224 2.883384 2.898794 2.210113 1.090412 10 H 5.492296 4.916780 3.894333 2.793813 2.124830 11 H 5.260944 5.002174 4.487946 3.516081 2.123557 12 H 1.087595 2.121746 2.794192 3.901910 3.863585 13 H 3.240556 2.142472 1.100564 2.166527 3.477462 14 H 2.653889 2.145191 1.097245 2.177353 2.792074 15 H 4.519567 3.487097 2.176316 1.097615 2.145126 16 H 3.994476 2.787522 2.173584 1.101495 2.146587 6 7 8 9 10 6 C 0.000000 7 H 5.624008 0.000000 8 H 4.880315 2.448472 0.000000 9 H 2.100808 3.892736 3.231936 0.000000 10 H 1.088614 6.407678 5.498480 3.083510 0.000000 11 H 1.086135 5.971427 5.555585 2.448209 1.846612 12 H 4.696608 1.846711 3.081621 3.559746 5.318505 13 H 4.464331 4.150863 2.542665 3.902937 4.579521 14 H 3.526777 3.737119 3.097592 3.225839 3.721637 15 H 2.650011 5.479972 3.871943 3.096840 2.464394 16 H 3.242515 4.721600 2.699668 2.552989 3.565932 11 12 13 14 15 11 H 0.000000 12 H 5.086360 0.000000 13 H 5.432237 3.565698 0.000000 14 H 4.349108 2.466882 1.767782 0.000000 15 H 3.733513 4.667523 2.436568 2.514702 0.000000 16 H 4.155844 4.531156 2.495492 3.075037 1.765186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6805264 1.9273151 1.6496376 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8537953984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914175. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559190499 A.U. after 11 cycles Convg = 0.4562D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D+01 4.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D+00 6.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-02 2.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 6.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-08 1.41D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-15 7.44D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270485 0.000164003 -0.000115446 2 6 -0.000068451 0.000083193 -0.000033095 3 6 0.000065522 0.000080748 0.000016183 4 6 0.000127744 0.000092598 0.000001667 5 6 0.000516308 -0.000119643 0.000354570 6 6 -0.000362186 -0.000313324 -0.000199880 7 1 -0.000036630 -0.000002461 -0.000002167 8 1 -0.000000059 -0.000004415 0.000009270 9 1 -0.000046035 -0.000225406 0.000310032 10 1 0.000052116 0.000215753 -0.000331083 11 1 -0.000020227 -0.000055456 0.000017878 12 1 -0.000030666 0.000025696 -0.000022783 13 1 0.000016359 0.000001946 0.000005942 14 1 0.000004262 0.000011212 -0.000004711 15 1 0.000014384 0.000026667 -0.000031329 16 1 0.000038043 0.000018890 0.000024950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516308 RMS 0.000155328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30013 NET REACTION COORDINATE UP TO THIS POINT = 20.10652 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122904 2.490115 -0.127943 2 6 0 -0.885209 1.426305 -0.408995 3 6 0 -1.101859 0.246190 0.504732 4 6 0 -0.571579 -1.094793 -0.083461 5 6 0 0.923510 -1.104439 -0.275206 6 6 0 1.770130 -1.937533 0.342284 7 1 0 -0.000284 3.311795 -0.827519 8 1 0 -1.395741 1.375660 -1.373095 9 1 0 1.316704 -0.350122 -0.957488 10 1 0 1.421558 -2.699275 1.037437 11 1 0 2.842634 -1.893594 0.176488 12 1 0 0.405569 2.579386 0.818443 13 1 0 -2.178541 0.128164 0.699935 14 1 0 -0.617272 0.429115 1.472041 15 1 0 -0.867144 -1.916660 0.581319 16 1 0 -1.071426 -1.272198 -1.049024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338578 0.000000 3 C 2.528602 1.508147 0.000000 4 C 3.613150 2.561302 1.557370 0.000000 5 C 3.746663 3.113524 2.556291 1.507366 0.000000 6 C 4.838260 4.350937 3.611559 2.524891 1.338696 7 H 1.086094 2.124460 3.519417 4.505332 4.545500 8 H 2.100601 1.092106 2.210951 2.906120 3.568638 9 H 3.290526 2.881833 2.888447 2.209994 1.090461 10 H 5.538343 4.943051 3.914993 2.793452 2.124755 11 H 5.301320 5.026065 4.499493 3.516036 2.123635 12 H 1.087612 2.121865 2.795453 3.907409 3.877486 13 H 3.238802 2.141869 1.100581 2.166023 3.477489 14 H 2.655573 2.145804 1.097256 2.178065 2.789026 15 H 4.525109 3.486612 2.176896 1.097614 2.144710 16 H 3.987867 2.779610 2.172691 1.101650 2.146324 6 7 8 9 10 6 C 0.000000 7 H 5.662001 0.000000 8 H 4.893109 2.448177 0.000000 9 H 2.101161 3.893712 3.241669 0.000000 10 H 1.088573 6.452338 5.509350 3.083706 0.000000 11 H 1.086132 6.015504 5.572526 2.448809 1.846568 12 H 4.742501 1.846708 3.081641 3.544872 5.380005 13 H 4.470685 4.148906 2.542926 3.897762 4.590101 14 H 3.546416 3.738783 3.097864 3.201575 3.759326 15 H 2.648167 5.483887 3.865038 3.096960 2.461440 16 H 3.233087 4.712685 2.687258 2.561595 3.550329 11 12 13 14 15 11 H 0.000000 12 H 5.134096 0.000000 13 H 5.438170 3.563728 0.000000 14 H 4.363987 2.469223 1.767563 0.000000 15 H 3.731872 4.678724 2.432105 2.521603 0.000000 16 H 4.148237 4.528096 2.499115 3.075141 1.764960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7743817 1.9078428 1.6377628 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7030399549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914175. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559255261 A.U. after 11 cycles Convg = 0.4730D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D+01 4.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D+00 6.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-02 2.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 6.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-08 1.39D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-15 7.39D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 61.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234347 0.000116416 -0.000081838 2 6 -0.000021758 0.000080938 -0.000029208 3 6 0.000057774 0.000065708 0.000011759 4 6 0.000094349 0.000064489 0.000006834 5 6 0.000456405 -0.000150710 0.000290001 6 6 -0.000344422 -0.000192505 -0.000178523 7 1 -0.000029927 -0.000004440 -0.000000155 8 1 0.000009170 -0.000001993 0.000012370 9 1 -0.000050722 -0.000227201 0.000274062 10 1 0.000056542 0.000225245 -0.000292091 11 1 -0.000018829 -0.000043734 0.000013514 12 1 -0.000033691 0.000018916 -0.000023997 13 1 0.000013199 0.000002850 0.000004478 14 1 0.000003066 0.000008569 -0.000005452 15 1 0.000012939 0.000024663 -0.000026702 16 1 0.000030252 0.000012790 0.000024947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456405 RMS 0.000135735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30009 NET REACTION COORDINATE UP TO THIS POINT = 20.40661 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138486 2.501956 -0.132672 2 6 0 -0.888297 1.428807 -0.411935 3 6 0 -1.097361 0.250174 0.505516 4 6 0 -0.564069 -1.089932 -0.081287 5 6 0 0.932377 -1.103216 -0.261908 6 6 0 1.768700 -1.961468 0.334818 7 1 0 -0.022640 3.322085 -0.835209 8 1 0 -1.395186 1.369093 -1.377475 9 1 0 1.335065 -0.332187 -0.919588 10 1 0 1.409961 -2.740891 1.004652 11 1 0 2.842477 -1.921390 0.176489 12 1 0 0.385798 2.600991 0.815102 13 1 0 -2.173268 0.128526 0.702954 14 1 0 -0.612185 0.437526 1.471698 15 1 0 -0.866462 -1.913742 0.577981 16 1 0 -1.056720 -1.263408 -1.051419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338601 0.000000 3 C 2.529278 1.508178 0.000000 4 C 3.617378 2.560957 1.557120 0.000000 5 C 3.763072 3.122259 2.557429 1.507366 0.000000 6 C 4.876275 4.371641 3.624197 2.524783 1.338700 7 H 1.086089 2.124388 3.519831 4.508596 4.563334 8 H 2.100526 1.092140 2.210506 2.901321 3.574121 9 H 3.289826 2.881345 2.878674 2.209895 1.090498 10 H 5.583784 4.967403 3.934752 2.793157 2.124675 11 H 5.343006 5.048637 4.510685 3.516011 2.123696 12 H 1.087638 2.122016 2.796774 3.915185 3.896132 13 H 3.236013 2.141229 1.100616 2.165455 3.477524 14 H 2.657116 2.146381 1.097271 2.178809 2.786566 15 H 4.531376 3.486122 2.177406 1.097606 2.144338 16 H 3.983116 2.772242 2.171780 1.101796 2.146042 6 7 8 9 10 6 C 0.000000 7 H 5.700333 0.000000 8 H 4.902526 2.447879 0.000000 9 H 2.101459 3.899255 3.249351 0.000000 10 H 1.088518 6.495931 5.516824 3.083856 0.000000 11 H 1.086127 6.060236 5.585684 2.449335 1.846494 12 H 4.791568 1.846706 3.081699 3.537484 5.442476 13 H 4.476909 4.146078 2.544131 3.892724 4.600447 14 H 3.565990 3.740329 3.098176 3.178442 3.795991 15 H 2.646787 5.488445 3.857507 3.096893 2.459334 16 H 3.223654 4.705615 2.674122 2.570056 3.534813 11 12 13 14 15 11 H 0.000000 12 H 5.186041 0.000000 13 H 5.443990 3.560123 0.000000 14 H 4.379126 2.471369 1.767323 0.000000 15 H 3.730614 4.691182 2.427801 2.528211 0.000000 16 H 4.140585 4.527508 2.502395 3.075208 1.764675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8715206 1.8880648 1.6258309 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5457920354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914175. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559302306 A.U. after 11 cycles Convg = 0.3800D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656126. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D+01 4.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D+00 6.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-02 2.47D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 6.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-09 1.36D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-15 7.37D-09. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 61.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193374 0.000052967 -0.000052287 2 6 0.000020544 0.000088638 -0.000021207 3 6 0.000047171 0.000048858 0.000009183 4 6 0.000060999 0.000037601 0.000008986 5 6 0.000388027 -0.000166678 0.000218772 6 6 -0.000314966 -0.000075186 -0.000147577 7 1 -0.000022822 -0.000007491 0.000002093 8 1 0.000019424 0.000002870 0.000021852 9 1 -0.000051527 -0.000218696 0.000231525 10 1 0.000056499 0.000222553 -0.000246671 11 1 -0.000016560 -0.000030802 0.000009374 12 1 -0.000038123 0.000008551 -0.000032315 13 1 0.000010163 0.000003328 0.000003351 14 1 0.000001801 0.000005695 -0.000006577 15 1 0.000011042 0.000020801 -0.000021135 16 1 0.000021701 0.000006992 0.000022633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388027 RMS 0.000115437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30002 NET REACTION COORDINATE UP TO THIS POINT = 20.70662 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001266 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.492909 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00043 0.30024 3 -0.00172 0.60039 4 -0.00380 0.90057 5 -0.00659 1.20075 6 -0.00998 1.50094 7 -0.01385 1.80115 8 -0.01804 2.10135 9 -0.02238 2.40155 10 -0.02668 2.70174 11 -0.03074 3.00188 12 -0.03437 3.30186 13 -0.03744 3.60151 14 -0.03996 3.90081 15 -0.04205 4.20028 16 -0.04383 4.50014 17 -0.04537 4.80021 18 -0.04671 5.10037 19 -0.04786 5.40056 20 -0.04887 5.70075 21 -0.04975 6.00092 22 -0.05052 6.30108 23 -0.05120 6.60122 24 -0.05181 6.90135 25 -0.05237 7.20148 26 -0.05290 7.50163 27 -0.05339 7.80183 28 -0.05385 8.10205 29 -0.05428 8.40227 30 -0.05468 8.70248 31 -0.05507 9.00270 32 -0.05544 9.30291 33 -0.05579 9.60310 34 -0.05611 9.90327 35 -0.05641 10.20337 36 -0.05669 10.50341 37 -0.05695 10.80334 38 -0.05721 11.10317 39 -0.05748 11.40294 40 -0.05777 11.70274 41 -0.05807 12.00266 42 -0.05841 12.30268 43 -0.05877 12.60277 44 -0.05917 12.90292 45 -0.05958 13.20310 46 -0.06002 13.50329 47 -0.06047 13.80349 48 -0.06092 14.10370 49 -0.06138 14.40391 50 -0.06183 14.70412 51 -0.06227 15.00432 52 -0.06269 15.30452 53 -0.06309 15.60471 54 -0.06347 15.90489 55 -0.06382 16.20505 56 -0.06415 16.50519 57 -0.06444 16.80531 58 -0.06471 17.10542 59 -0.06495 17.40552 60 -0.06518 17.70562 61 -0.06538 18.00573 62 -0.06556 18.30582 63 -0.06572 18.60590 64 -0.06586 18.90600 65 -0.06599 19.20611 66 -0.06610 19.50624 67 -0.06620 19.80639 68 -0.06628 20.10652 69 -0.06635 20.40661 70 -0.06639 20.70662 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138486 2.501956 -0.132672 2 6 0 -0.888297 1.428807 -0.411935 3 6 0 -1.097361 0.250174 0.505516 4 6 0 -0.564069 -1.089932 -0.081287 5 6 0 0.932377 -1.103216 -0.261908 6 6 0 1.768700 -1.961468 0.334818 7 1 0 -0.022640 3.322085 -0.835209 8 1 0 -1.395186 1.369093 -1.377475 9 1 0 1.335065 -0.332187 -0.919588 10 1 0 1.409961 -2.740891 1.004652 11 1 0 2.842477 -1.921390 0.176489 12 1 0 0.385798 2.600991 0.815102 13 1 0 -2.173268 0.128526 0.702954 14 1 0 -0.612185 0.437526 1.471698 15 1 0 -0.866462 -1.913742 0.577981 16 1 0 -1.056720 -1.263408 -1.051419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338601 0.000000 3 C 2.529278 1.508178 0.000000 4 C 3.617378 2.560957 1.557120 0.000000 5 C 3.763072 3.122259 2.557429 1.507366 0.000000 6 C 4.876275 4.371641 3.624197 2.524783 1.338700 7 H 1.086089 2.124388 3.519831 4.508596 4.563334 8 H 2.100526 1.092140 2.210506 2.901321 3.574121 9 H 3.289826 2.881345 2.878674 2.209895 1.090498 10 H 5.583784 4.967403 3.934752 2.793157 2.124675 11 H 5.343006 5.048637 4.510685 3.516011 2.123696 12 H 1.087638 2.122016 2.796774 3.915185 3.896132 13 H 3.236013 2.141229 1.100616 2.165455 3.477524 14 H 2.657116 2.146381 1.097271 2.178809 2.786566 15 H 4.531376 3.486122 2.177406 1.097606 2.144338 16 H 3.983116 2.772242 2.171780 1.101796 2.146042 6 7 8 9 10 6 C 0.000000 7 H 5.700333 0.000000 8 H 4.902526 2.447879 0.000000 9 H 2.101459 3.899255 3.249351 0.000000 10 H 1.088518 6.495931 5.516824 3.083856 0.000000 11 H 1.086127 6.060236 5.585684 2.449335 1.846494 12 H 4.791568 1.846706 3.081699 3.537484 5.442476 13 H 4.476909 4.146078 2.544131 3.892724 4.600447 14 H 3.565990 3.740329 3.098176 3.178442 3.795991 15 H 2.646787 5.488445 3.857507 3.096893 2.459334 16 H 3.223654 4.705615 2.674122 2.570056 3.534813 11 12 13 14 15 11 H 0.000000 12 H 5.186041 0.000000 13 H 5.443990 3.560123 0.000000 14 H 4.379126 2.471369 1.767323 0.000000 15 H 3.730614 4.691182 2.427801 2.528211 0.000000 16 H 4.140585 4.527508 2.502395 3.075208 1.764675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8715206 1.8880648 1.6258309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18585 -10.18361 -10.18350 -10.18120 -10.17292 Alpha occ. eigenvalues -- -10.16962 -0.81137 -0.76821 -0.71298 -0.63296 Alpha occ. eigenvalues -- -0.56176 -0.54429 -0.47318 -0.45908 -0.43091 Alpha occ. eigenvalues -- -0.42973 -0.39268 -0.36881 -0.36184 -0.33563 Alpha occ. eigenvalues -- -0.32837 -0.25901 -0.24610 Alpha virt. eigenvalues -- 0.01780 0.02769 0.11346 0.12476 0.13025 Alpha virt. eigenvalues -- 0.13479 0.15046 0.17412 0.18014 0.18708 Alpha virt. eigenvalues -- 0.19185 0.20043 0.23506 0.29307 0.31064 Alpha virt. eigenvalues -- 0.37246 0.37710 0.51536 0.51776 0.54347 Alpha virt. eigenvalues -- 0.55965 0.57754 0.58925 0.63544 0.64492 Alpha virt. eigenvalues -- 0.66435 0.67162 0.69837 0.70597 0.72795 Alpha virt. eigenvalues -- 0.74398 0.77808 0.84457 0.86214 0.88531 Alpha virt. eigenvalues -- 0.89045 0.91571 0.92996 0.95621 0.96254 Alpha virt. eigenvalues -- 0.97912 0.99500 1.00110 1.09620 1.14252 Alpha virt. eigenvalues -- 1.18306 1.23885 1.29553 1.34041 1.47934 Alpha virt. eigenvalues -- 1.58485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998720 0.647379 -0.040214 -0.001577 0.000823 0.000131 2 C 0.647379 4.860178 0.363319 -0.054195 -0.003727 0.000126 3 C -0.040214 0.363319 5.128572 0.305923 -0.053705 -0.000932 4 C -0.001577 -0.054195 0.305923 5.141152 0.358404 -0.040767 5 C 0.000823 -0.003727 -0.053705 0.358404 4.861013 0.649958 6 C 0.000131 0.000126 -0.000932 -0.040767 0.649958 4.999860 7 H 0.365638 -0.026839 0.004850 -0.000127 -0.000029 0.000001 8 H -0.045461 0.369980 -0.054964 -0.001169 -0.000499 -0.000003 9 H 0.002300 0.008478 -0.003886 -0.054452 0.370327 -0.043457 10 H -0.000001 0.000009 0.000126 -0.011202 -0.039925 0.373721 11 H 0.000003 0.000005 -0.000124 0.004887 -0.027857 0.367413 12 H 0.375317 -0.039653 -0.011307 0.000226 0.000045 -0.000009 13 H 0.001326 -0.037379 0.360327 -0.039480 0.005942 -0.000055 14 H -0.004980 -0.045402 0.372541 -0.038725 -0.002583 0.001728 15 H -0.000110 0.004877 -0.031324 0.368467 -0.046220 -0.004603 16 H 0.000190 -0.005535 -0.047453 0.367177 -0.039454 0.000702 7 8 9 10 11 12 1 C 0.365638 -0.045461 0.002300 -0.000001 0.000003 0.375317 2 C -0.026839 0.369980 0.008478 0.000009 0.000005 -0.039653 3 C 0.004850 -0.054964 -0.003886 0.000126 -0.000124 -0.011307 4 C -0.000127 -0.001169 -0.054452 -0.011202 0.004887 0.000226 5 C -0.000029 -0.000499 0.370327 -0.039925 -0.027857 0.000045 6 C 0.000001 -0.000003 -0.043457 0.373721 0.367413 -0.000009 7 H 0.581889 -0.007419 0.000024 0.000000 0.000000 -0.041333 8 H -0.007419 0.611397 0.000153 0.000000 0.000000 0.005559 9 H 0.000024 0.000153 0.592068 0.005345 -0.007024 0.000075 10 H 0.000000 0.000000 0.005345 0.588389 -0.041970 0.000000 11 H 0.000000 0.000000 -0.007024 -0.041970 0.582333 0.000000 12 H -0.041333 0.005559 0.000075 0.000000 0.000000 0.580516 13 H -0.000210 -0.002487 0.000089 -0.000012 0.000003 0.000177 14 H 0.000118 0.005030 -0.000061 0.000059 -0.000051 0.006010 15 H 0.000003 -0.000030 0.005009 0.006239 0.000102 -0.000006 16 H 0.000007 0.004107 -0.001634 0.000204 -0.000216 0.000018 13 14 15 16 1 C 0.001326 -0.004980 -0.000110 0.000190 2 C -0.037379 -0.045402 0.004877 -0.005535 3 C 0.360327 0.372541 -0.031324 -0.047453 4 C -0.039480 -0.038725 0.368467 0.367177 5 C 0.005942 -0.002583 -0.046220 -0.039454 6 C -0.000055 0.001728 -0.004603 0.000702 7 H -0.000210 0.000118 0.000003 0.000007 8 H -0.002487 0.005030 -0.000030 0.004107 9 H 0.000089 -0.000061 0.005009 -0.001634 10 H -0.000012 0.000059 0.006239 0.000204 11 H 0.000003 -0.000051 0.000102 -0.000216 12 H 0.000177 0.006010 -0.000006 0.000018 13 H 0.616043 -0.035322 -0.003327 -0.002557 14 H -0.035322 0.601065 -0.002481 0.005737 15 H -0.003327 -0.002481 0.607876 -0.035961 16 H -0.002557 0.005737 -0.035961 0.618437 Mulliken atomic charges: 1 1 C -0.299484 2 C -0.041620 3 C -0.291749 4 C -0.304541 5 C -0.032513 6 C -0.303814 7 H 0.123428 8 H 0.115806 9 H 0.126646 10 H 0.119017 11 H 0.122496 12 H 0.124366 13 H 0.136922 14 H 0.137319 15 H 0.131490 16 H 0.136231 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051690 2 C 0.074185 3 C -0.017508 4 C -0.036820 5 C 0.094133 6 C -0.062300 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.112898 2 C 0.055035 3 C 0.093729 4 C 0.110817 5 C 0.028245 6 C -0.104063 7 H 0.024441 8 H -0.005091 9 H 0.014881 10 H 0.020487 11 H 0.021491 12 H 0.027188 13 H -0.057313 14 H -0.028644 15 H -0.047227 16 H -0.041078 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061268 2 C 0.049945 3 C 0.007772 4 C 0.022512 5 C 0.043125 6 C -0.062086 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): = 785.4199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4099 Y= -0.0314 Z= -0.0581 Tot= 0.4152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8748 YY= -38.8649 ZZ= -37.9549 XY= 1.3569 XZ= 0.5892 YZ= -1.5323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3567 YY= -0.6334 ZZ= 0.2767 XY= 1.3569 XZ= 0.5892 YZ= -1.5323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7507 YYY= 2.8429 ZZZ= -1.3055 XYY= 3.0381 XXY= -3.4036 XXZ= -1.3895 XZZ= -1.9350 YZZ= 2.1071 YYZ= 1.8455 XYZ= 0.3373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.1377 YYYY= -652.0086 ZZZZ= -99.5998 XXXY= 103.6300 XXXZ= -7.2870 YYYX= 122.5774 YYYZ= 5.9330 ZZZX= -4.3754 ZZZY= 25.4781 XXYY= -169.9418 XXZZ= -72.6799 YYZZ= -121.9560 XXYZ= 6.3843 YYXZ= 5.9053 ZZXY= 37.5264 N-N= 2.155457920354D+02 E-N=-9.738703434788D+02 KE= 2.331427443661D+02 Exact polarizability: 61.999 -1.100 73.268 6.181 -9.585 48.725 Approx polarizability: 85.747 4.346 96.206 13.445 -13.406 68.577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193374 0.000052967 -0.000052287 2 6 0.000020544 0.000088638 -0.000021207 3 6 0.000047171 0.000048858 0.000009183 4 6 0.000060999 0.000037601 0.000008986 5 6 0.000388027 -0.000166678 0.000218772 6 6 -0.000314966 -0.000075186 -0.000147577 7 1 -0.000022822 -0.000007491 0.000002093 8 1 0.000019424 0.000002870 0.000021852 9 1 -0.000051527 -0.000218696 0.000231525 10 1 0.000056499 0.000222553 -0.000246671 11 1 -0.000016560 -0.000030802 0.000009374 12 1 -0.000038123 0.000008551 -0.000032315 13 1 0.000010163 0.000003328 0.000003351 14 1 0.000001801 0.000005695 -0.000006577 15 1 0.000011042 0.000020801 -0.000021135 16 1 0.000021701 0.000006992 0.000022633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388027 RMS 0.000115437 This type of calculation cannot be archived. SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 49 minutes 9.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 15:24:12 2013.