Entering Link 1 = C:\G09W\l1.exe PID= 4308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\boatqst2secondirc.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ---------------------- boat opt attempt 2 irc ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.17847 1.20642 1.07022 C -0.41413 -0.00004 1.38952 C 0.17847 -1.20636 1.07091 C 0.17847 -1.20636 -1.07091 C -0.41413 -0.00004 -1.38952 C 0.17847 1.20642 -1.07022 H -0.34025 2.12399 1.27595 H -1.47577 -0.00005 1.56701 H -1.47577 -0.00005 -1.56701 H 1.24982 1.2808 -1.09624 H -0.34025 2.12399 -1.27595 H 1.24982 1.2808 1.09624 H -0.34045 -2.12393 1.2761 H 1.24979 -1.28095 1.09627 H 1.24979 -1.28095 -1.09627 H -0.34045 -2.12393 -1.2761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 0.178471 1.206420 1.070221 2 6 0 -0.414132 -0.000037 1.389517 3 6 0 0.178471 -1.206361 1.070911 4 6 0 0.178471 -1.206361 -1.070911 5 6 0 -0.414132 -0.000037 -1.389517 6 6 0 0.178471 1.206420 -1.070221 7 1 0 -0.340247 2.123986 1.275947 8 1 0 -1.475766 -0.000048 1.567008 9 1 0 -1.475766 -0.000048 -1.567008 10 1 0 1.249821 1.280803 -1.096240 11 1 0 -0.340247 2.123986 -1.275947 12 1 0 1.249821 1.280803 1.096240 13 1 0 -0.340447 -2.123927 1.276096 14 1 0 1.249786 -1.280949 1.096275 15 1 0 1.249786 -1.280949 -1.096275 16 1 0 -0.340447 -2.123927 -1.276096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381545 0.000000 3 C 2.412782 1.381270 0.000000 4 C 3.225827 2.803588 2.141823 0.000000 5 C 2.803038 2.779033 2.803588 1.381270 0.000000 6 C 2.140441 2.803038 3.225827 2.412782 1.381545 7 H 1.073926 2.128339 3.376732 4.107070 3.409051 8 H 2.106861 1.076368 2.106609 3.339208 3.141354 9 H 3.338719 3.141354 3.339208 2.106609 1.076368 10 H 2.418032 3.253964 3.468476 2.708213 2.120213 11 H 2.572061 3.409051 4.107070 3.376732 2.128339 12 H 1.074245 2.120213 2.708213 3.468476 3.253964 13 H 3.376815 2.128193 1.073920 2.572868 3.409081 14 H 2.708394 2.120224 1.074208 2.418672 3.254000 15 H 3.468202 3.254000 2.418672 1.074208 2.120224 16 H 4.106786 3.409081 2.572868 1.073920 2.128193 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338719 2.426034 0.000000 9 H 2.106861 3.726033 3.134017 0.000000 10 H 1.074245 2.977675 4.020236 3.048118 0.000000 11 H 1.073926 2.551894 3.726033 2.426034 1.808747 12 H 2.418032 1.808747 3.048118 4.020236 2.192481 13 H 4.106786 4.247913 2.425787 3.725997 4.443999 14 H 3.468202 3.762189 3.048102 4.020250 3.371898 15 H 2.708394 4.444009 4.020250 3.048102 2.561752 16 H 3.376815 4.955572 3.725997 2.425787 3.762113 11 12 13 14 15 11 H 0.000000 12 H 2.977675 0.000000 13 H 4.955572 3.762113 0.000000 14 H 4.444009 2.561752 1.808809 0.000000 15 H 3.762189 3.371898 2.977851 2.192549 0.000000 16 H 4.247913 4.443999 2.552192 2.977851 1.808809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5345321 3.7573886 2.3797360 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8155518382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.602802181 A.U. after 12 cycles Convg = 0.8163D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.95D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-16 1.99D-09. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98623 1.00474 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18635 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32591 1.32658 Alpha virt. eigenvalues -- 1.36847 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43866 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63473 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341859 0.438880 -0.105785 -0.019996 -0.032979 0.081645 2 C 0.438880 5.282015 0.439649 -0.032888 -0.086073 -0.032979 3 C -0.105785 0.439649 5.341675 0.080678 -0.032888 -0.019996 4 C -0.019996 -0.032888 0.080678 5.341675 0.439649 -0.105785 5 C -0.032979 -0.086073 -0.032888 0.439649 5.282015 0.438880 6 C 0.081645 -0.032979 -0.019996 -0.105785 0.438880 5.341859 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043416 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054300 0.395204 11 H -0.009507 0.000418 0.000120 0.003244 -0.044226 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395245 -0.016194 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016194 0.395245 -0.054293 0.000915 16 H 0.000120 0.000416 -0.009441 0.392474 -0.044249 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009507 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043416 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054300 -0.044226 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477356 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468316 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477356 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395245 -0.016194 -0.009441 4 C -0.009441 -0.016194 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054293 -0.044249 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468271 -0.023466 0.000223 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000223 -0.001563 0.477279 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427186 2 C -0.219676 3 C -0.427085 4 C -0.427085 5 C -0.219676 6 C -0.427186 7 H 0.214956 8 H 0.208824 9 H 0.208824 10 H 0.217619 11 H 0.214956 12 H 0.217619 13 H 0.214949 14 H 0.217598 15 H 0.217598 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010852 3 C 0.005462 4 C 0.005462 5 C -0.010852 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064310 2 C -0.168415 3 C 0.063927 4 C 0.063927 5 C -0.168415 6 C 0.064310 7 H 0.004812 8 H 0.022872 9 H 0.022872 10 H 0.003637 11 H 0.004812 12 H 0.003637 13 H 0.005046 14 H 0.003811 15 H 0.003811 16 H 0.005046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072759 2 C -0.145543 3 C 0.072784 4 C 0.072784 5 C -0.145543 6 C 0.072759 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1578 Y= -0.0002 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1388 YY= -35.7141 ZZ= -44.8260 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7542 YY= 3.1789 ZZ= -5.9330 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4122 YYY= -0.0084 ZZZ= 0.0000 XYY= -1.4233 XXY= -0.0027 XXZ= 0.0000 XZZ= -2.2518 YZZ= 0.0072 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1499 YYYY= -307.7559 ZZZZ= -435.3108 XXXY= -0.0051 XXXZ= 0.0000 YYYX= -0.0046 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2299 XXZZ= -76.0121 YYZZ= -116.5144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0020 N-N= 2.288155518382D+02 E-N=-9.959764916223D+02 KE= 2.312129011325D+02 Exact polarizability: 50.335 -0.017 74.269 0.000 0.000 63.782 Approx polarizability: 47.594 -0.026 74.201 0.000 0.000 59.551 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041635 0.000016683 -0.000309273 2 6 0.000137833 -0.000131179 0.000185915 3 6 -0.000134201 0.000093134 0.000025202 4 6 -0.000134201 0.000093134 -0.000025202 5 6 0.000137833 -0.000131179 -0.000185915 6 6 -0.000041635 0.000016683 0.000309273 7 1 0.000017445 -0.000006278 0.000045868 8 1 0.000004763 0.000004096 -0.000047983 9 1 0.000004763 0.000004096 0.000047983 10 1 -0.000008642 0.000008102 -0.000052627 11 1 0.000017445 -0.000006278 -0.000045868 12 1 -0.000008642 0.000008102 0.000052627 13 1 0.000020608 0.000006586 0.000045543 14 1 0.000003829 0.000008857 0.000009940 15 1 0.000003829 0.000008857 -0.000009940 16 1 0.000020608 0.000006586 -0.000045543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309273 RMS 0.000092688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2908 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188418 1.209596 1.049236 2 6 0 -0.405841 -0.006604 1.389511 3 6 0 0.185119 -1.203194 1.091874 4 6 0 0.185119 -1.203194 -1.091874 5 6 0 -0.405841 -0.006604 -1.389511 6 6 0 0.188418 1.209596 -1.049236 7 1 0 -0.330206 2.123361 1.274990 8 1 0 -1.467470 -0.002891 1.567023 9 1 0 -1.467470 -0.002891 -1.567023 10 1 0 1.259671 1.284116 -1.110520 11 1 0 -0.330206 2.123361 -1.274990 12 1 0 1.259671 1.284116 1.110520 13 1 0 -0.333882 -2.124548 1.277080 14 1 0 1.256513 -1.277634 1.081988 15 1 0 1.256513 -1.277634 -1.081988 16 1 0 -0.333882 -2.124548 -1.277080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395735 0.000000 3 C 2.413169 1.367351 0.000000 4 C 3.225820 2.817505 2.183747 0.000000 5 C 2.789225 2.779023 2.817505 1.367351 0.000000 6 C 2.098471 2.789225 3.225820 2.413169 1.395735 7 H 1.074664 2.134383 3.371210 4.115042 3.412044 8 H 2.116647 1.076374 2.097033 3.352836 3.141364 9 H 3.325192 3.141364 3.352836 2.097033 1.076374 10 H 2.411987 3.269564 3.491692 2.709561 2.125494 11 H 2.550679 3.412044 4.115042 3.371210 2.134383 12 H 1.075589 2.125494 2.709561 3.491692 3.269564 13 H 3.382489 2.122146 1.073573 2.594263 3.406109 14 H 2.707067 2.115067 1.074022 2.424685 3.238401 15 H 3.445178 3.238401 2.424685 1.074022 2.115067 16 H 4.098910 3.406109 2.594263 1.073573 2.122146 6 7 8 9 10 6 C 0.000000 7 H 2.550679 0.000000 8 H 3.325192 2.428909 0.000000 9 H 2.116647 3.727111 3.134046 0.000000 10 H 1.075589 2.987089 4.032731 3.049932 0.000000 11 H 1.074664 2.549980 3.727111 2.428909 1.805296 12 H 2.411987 1.805296 3.049932 4.032731 2.221040 13 H 4.098910 4.247912 2.422916 3.724967 4.456348 14 H 3.445178 3.757884 3.046361 4.007781 3.371893 15 H 2.707067 4.431680 4.007781 3.046361 2.561911 16 H 3.382489 4.955584 3.724967 2.422916 3.766450 11 12 13 14 15 11 H 0.000000 12 H 2.987089 0.000000 13 H 4.955584 3.766450 0.000000 14 H 4.431680 2.561911 1.812369 0.000000 15 H 3.757884 3.371893 2.968471 2.163975 0.000000 16 H 4.247912 4.456348 2.554160 2.968471 1.812369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5344409 3.7568083 2.3794660 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8125831509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 453282 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603941374 A.U. after 11 cycles Convg = 0.4485D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-03 2.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-05 2.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 6.76D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.09D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 62.51 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 0.001510330 0.002289961 -0.012983228 2 6 -0.000432237 -0.003668055 0.000087269 3 6 -0.000379157 0.001229772 0.011920509 4 6 -0.000379157 0.001229772 -0.011920509 5 6 -0.000432236 -0.003668055 -0.000087269 6 6 0.001510330 0.002289961 0.012983228 7 1 0.000139448 -0.000137817 -0.000003143 8 1 0.000017388 -0.000133482 0.000054732 9 1 0.000017388 -0.000133482 -0.000054732 10 1 -0.000348084 0.000149416 -0.000732866 11 1 0.000139448 -0.000137817 0.000003143 12 1 -0.000348084 0.000149416 0.000732866 13 1 -0.000015856 0.000075335 0.000165141 14 1 -0.000491834 0.000194871 -0.000627035 15 1 -0.000491834 0.000194871 0.000627035 16 1 -0.000015856 0.000075334 -0.000165141 ------------------------------------------------------------------- Cartesian Forces: Max 0.012983228 RMS 0.003735747 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 0.29069 # 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 0.190311 1.213150 1.027143 2 6 0 -0.406318 -0.012797 1.389393 3 6 0 0.183846 -1.200775 1.111889 4 6 0 0.183846 -1.200775 -1.111889 5 6 0 -0.406318 -0.012797 -1.389393 6 6 0 0.190311 1.213150 -1.027143 7 1 0 -0.328208 2.122412 1.274219 8 1 0 -1.467544 -0.005479 1.568630 9 1 0 -1.467544 -0.005479 -1.568630 10 1 0 1.259863 1.287491 -1.124496 11 1 0 -0.328208 2.122412 -1.274219 12 1 0 1.259863 1.287491 1.124496 13 1 0 -0.334991 -2.125012 1.280338 14 1 0 1.253818 -1.274383 1.068779 15 1 0 1.253818 -1.274383 -1.068779 16 1 0 -0.334991 -2.125012 -1.280338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410722 0.000000 3 C 2.415421 1.355210 0.000000 4 C 3.225295 2.831253 2.223777 0.000000 5 C 2.774627 2.778785 2.831253 1.355210 0.000000 6 C 2.054285 2.774627 3.225295 2.415421 1.410722 7 H 1.075484 2.139739 3.366322 4.123018 3.414680 8 H 2.127616 1.076281 2.089123 3.367640 3.142635 9 H 3.312337 3.142635 3.367640 2.089123 1.076281 10 H 2.403958 3.284287 3.514356 2.710986 2.130042 11 H 2.528217 3.414680 4.123018 3.366322 2.139739 12 H 1.076543 2.130042 2.710986 3.514356 3.284287 13 H 3.388713 2.116231 1.073211 2.616515 3.404996 14 H 2.705661 2.109608 1.073368 2.430138 3.223393 15 H 3.422244 3.223393 2.430138 1.073368 2.109608 16 H 4.091911 3.404996 2.616515 1.073211 2.116231 6 7 8 9 10 6 C 0.000000 7 H 2.528217 0.000000 8 H 3.312337 2.431601 0.000000 9 H 2.127616 3.729316 3.137260 0.000000 10 H 1.076543 2.995478 4.045176 3.050865 0.000000 11 H 1.075484 2.548437 3.729316 2.431601 1.800410 12 H 2.403958 1.800410 3.050865 4.045176 2.248992 13 H 4.091911 4.247434 2.420374 3.727159 4.469000 14 H 3.422244 3.752763 3.043974 3.996481 3.372490 15 H 2.705661 4.419351 3.996481 3.043974 2.562487 16 H 3.388713 4.956452 3.727159 2.420374 3.770017 11 12 13 14 15 11 H 0.000000 12 H 2.995478 0.000000 13 H 4.956452 3.770017 0.000000 14 H 4.419351 2.562487 1.814564 0.000000 15 H 3.752763 3.372490 2.960783 2.137558 0.000000 16 H 4.247434 4.469000 2.560675 2.960783 1.814564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5316564 3.7574168 2.3789390 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8007526821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607082620 A.U. after 11 cycles Convg = 0.3139D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-01 2.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-07 9.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.15D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 2.43D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002400591 0.003775075 -0.023850836 2 6 -0.000981514 -0.005745240 -0.000401011 3 6 -0.000621198 0.001798129 0.021505594 4 6 -0.000621198 0.001798129 -0.021505594 5 6 -0.000981514 -0.005745240 0.000401011 6 6 0.002400591 0.003775075 0.023850836 7 1 0.000199698 -0.000185905 -0.000228494 8 1 0.000006836 -0.000224262 0.000232970 9 1 0.000006836 -0.000224262 -0.000232970 10 1 -0.000367535 0.000271411 -0.001112203 11 1 0.000199698 -0.000185905 0.000228494 12 1 -0.000367535 0.000271411 0.001112203 13 1 -0.000064272 0.000011013 0.000406559 14 1 -0.000572606 0.000299777 -0.001081116 15 1 -0.000572606 0.000299777 0.001081116 16 1 -0.000064272 0.000011013 -0.000406559 ------------------------------------------------------------------- Cartesian Forces: Max 0.023850836 RMS 0.006747071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.58130 # 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 0.192246 1.216529 1.004580 2 6 0 -0.407191 -0.018075 1.388869 3 6 0 0.183023 -1.199063 1.131872 4 6 0 0.183023 -1.199063 -1.131872 5 6 0 -0.407191 -0.018075 -1.388869 6 6 0 0.192246 1.216529 -1.004580 7 1 0 -0.326394 2.121281 1.271045 8 1 0 -1.467672 -0.007596 1.571535 9 1 0 -1.467672 -0.007596 -1.571535 10 1 0 1.259114 1.290637 -1.136360 11 1 0 -0.326394 2.121281 -1.271045 12 1 0 1.259114 1.290637 1.136360 13 1 0 -0.335732 -2.125574 1.286032 14 1 0 1.250770 -1.271497 1.057157 15 1 0 1.250770 -1.271497 -1.057157 16 1 0 -0.335732 -2.125574 -1.286032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425218 0.000000 3 C 2.418960 1.345040 0.000000 4 C 3.224840 2.845562 2.263745 0.000000 5 C 2.759016 2.777738 2.845562 1.345040 0.000000 6 C 2.009161 2.759016 3.224840 2.418960 1.425218 7 H 1.076368 2.144120 3.362076 4.130157 3.414457 8 H 2.138983 1.076149 2.082712 3.384198 3.144634 9 H 3.300028 3.144634 3.384198 2.082712 1.076149 10 H 2.393183 3.296373 3.535739 2.712305 2.133790 11 H 2.503205 3.414457 4.130157 3.362076 2.144120 12 H 1.077527 2.133790 2.712305 3.535739 3.296373 13 H 3.395235 2.111216 1.072984 2.640794 3.406135 14 H 2.704350 2.104741 1.072806 2.436633 3.209820 15 H 3.400221 3.209820 2.436633 1.072806 2.104741 16 H 4.085990 3.406135 2.640794 1.072984 2.111216 6 7 8 9 10 6 C 0.000000 7 H 2.503205 0.000000 8 H 3.300028 2.434117 0.000000 9 H 2.138983 3.730268 3.143071 0.000000 10 H 1.077527 2.999900 4.056287 3.051254 0.000000 11 H 1.076368 2.542090 3.730268 2.434117 1.794978 12 H 2.393183 1.794978 3.051254 4.056287 2.272719 13 H 4.085990 4.246891 2.418393 3.732667 4.481296 14 H 3.400221 3.747551 3.041703 3.987154 3.372850 15 H 2.704350 4.406690 3.987154 3.041703 2.563372 16 H 3.395235 4.957268 3.732667 2.418393 3.773120 11 12 13 14 15 11 H 0.000000 12 H 2.999900 0.000000 13 H 4.957268 3.773120 0.000000 14 H 4.406690 2.563372 1.816265 0.000000 15 H 3.747551 3.372850 2.955837 2.114313 0.000000 16 H 4.246891 4.481296 2.572064 2.955837 1.816265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5273228 3.7579248 2.3780580 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7829409388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611719917 A.U. after 11 cycles Convg = 0.3603D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-01 2.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 5.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 2.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002913965 0.004511069 -0.031838052 2 6 -0.001558699 -0.006293261 -0.000929865 3 6 -0.000485829 0.001563880 0.027692351 4 6 -0.000485829 0.001563880 -0.027692351 5 6 -0.001558699 -0.006293261 0.000929865 6 6 0.002913965 0.004511069 0.031838052 7 1 0.000225144 -0.000211045 -0.000547621 8 1 -0.000003373 -0.000217297 0.000404853 9 1 -0.000003373 -0.000217297 -0.000404853 10 1 -0.000421294 0.000344733 -0.001197076 11 1 0.000225144 -0.000211045 0.000547621 12 1 -0.000421294 0.000344733 0.001197076 13 1 -0.000031297 -0.000033107 0.000896730 14 1 -0.000638616 0.000335027 -0.001187845 15 1 -0.000638616 0.000335027 0.001187845 16 1 -0.000031297 -0.000033107 -0.000896730 ------------------------------------------------------------------- Cartesian Forces: Max 0.031838052 RMS 0.008803462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.87191 # 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 0.194109 1.219583 0.981497 2 6 0 -0.408307 -0.022344 1.388048 3 6 0 0.182574 -1.198022 1.151636 4 6 0 0.182574 -1.198022 -1.151636 5 6 0 -0.408307 -0.022344 -1.388048 6 6 0 0.194109 1.219583 -0.981497 7 1 0 -0.324793 2.120002 1.265358 8 1 0 -1.467806 -0.008988 1.575340 9 1 0 -1.467806 -0.008988 -1.575340 10 1 0 1.257508 1.293598 -1.145733 11 1 0 -0.324793 2.120002 -1.265358 12 1 0 1.257508 1.293598 1.145733 13 1 0 -0.335872 -2.126227 1.295336 14 1 0 1.247497 -1.269068 1.047731 15 1 0 1.247497 -1.269068 -1.047731 16 1 0 -0.335872 -2.126227 -1.295336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438948 0.000000 3 C 2.423612 1.336881 0.000000 4 C 3.224159 2.860307 2.303272 0.000000 5 C 2.742267 2.776096 2.860307 1.336881 0.000000 6 C 1.962993 2.742267 3.224159 2.423612 1.438948 7 H 1.077308 2.147481 3.358517 4.136250 3.411332 8 H 2.150349 1.076009 2.077759 3.402052 3.147123 9 H 3.287669 3.147123 3.402052 2.077759 1.076009 10 H 2.379370 3.305554 3.555497 2.713612 2.136670 11 H 2.475555 3.411332 4.136250 3.358517 2.147481 12 H 1.078550 2.136670 2.713612 3.555497 3.305554 13 H 3.402031 2.107170 1.072847 2.667962 3.410589 14 H 2.703220 2.100434 1.072336 2.444652 3.198285 15 H 3.379464 3.198285 2.444652 1.072336 2.100434 16 H 4.081579 3.410589 2.667962 1.072847 2.107170 6 7 8 9 10 6 C 0.000000 7 H 2.475555 0.000000 8 H 3.287669 2.436220 0.000000 9 H 2.150349 3.729430 3.150681 0.000000 10 H 1.078550 2.999997 4.065502 3.051005 0.000000 11 H 1.077308 2.530717 3.729430 2.436220 1.789115 12 H 2.379370 1.789115 3.051005 4.065502 2.291465 13 H 4.081579 4.246349 2.417101 3.742293 4.493649 14 H 3.379464 3.742360 3.039580 3.980098 3.373225 15 H 2.703220 4.394119 3.980098 3.039580 2.564559 16 H 3.402031 4.958603 3.742293 2.417101 3.775771 11 12 13 14 15 11 H 0.000000 12 H 2.999997 0.000000 13 H 4.958603 3.775771 0.000000 14 H 4.394119 2.564559 1.817439 0.000000 15 H 3.742360 3.373225 2.954952 2.095463 0.000000 16 H 4.246349 4.493649 2.590672 2.954952 1.817439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5220569 3.7584521 2.3769595 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7662004963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617291936 A.U. after 11 cycles Convg = 0.3450D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-01 2.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 6.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 5.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 2.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003053736 0.004488504 -0.036612603 2 6 -0.002033588 -0.005623799 -0.001566382 3 6 -0.000110241 0.000909426 0.030954917 4 6 -0.000110241 0.000909426 -0.030954917 5 6 -0.002033588 -0.005623799 0.001566382 6 6 0.003053736 0.004488504 0.036612603 7 1 0.000212521 -0.000230830 -0.000967304 8 1 -0.000005356 -0.000131847 0.000564756 9 1 -0.000005356 -0.000131847 -0.000564756 10 1 -0.000499838 0.000366933 -0.000993080 11 1 0.000212521 -0.000230830 0.000967304 12 1 -0.000499838 0.000366933 0.000993080 13 1 0.000036303 -0.000074574 0.001526962 14 1 -0.000653537 0.000296186 -0.001040682 15 1 -0.000653537 0.000296186 0.001040682 16 1 0.000036303 -0.000074574 -0.001526962 ------------------------------------------------------------------- Cartesian Forces: Max 0.036612603 RMS 0.009945465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.16252 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195837 1.222198 0.958118 2 6 0 -0.409588 -0.025601 1.386885 3 6 0 0.182458 -1.197544 1.171204 4 6 0 0.182458 -1.197544 -1.171204 5 6 0 -0.409588 -0.025601 -1.386885 6 6 0 0.195837 1.222198 -0.958118 7 1 0 -0.323491 2.118632 1.256901 8 1 0 -1.467886 -0.009470 1.579918 9 1 0 -1.467886 -0.009470 -1.579918 10 1 0 1.255184 1.296347 -1.152184 11 1 0 -0.323491 2.118632 -1.256901 12 1 0 1.255184 1.296347 1.152184 13 1 0 -0.335381 -2.126949 1.308808 14 1 0 1.244175 -1.267277 1.040754 15 1 0 1.244175 -1.267277 -1.040754 16 1 0 -0.335381 -2.126949 -1.308808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451683 0.000000 3 C 2.429143 1.330596 0.000000 4 C 3.223250 2.875376 2.342408 0.000000 5 C 2.724441 2.773770 2.875376 1.330596 0.000000 6 C 1.916236 2.724441 3.223250 2.429143 1.451683 7 H 1.078224 2.149894 3.355645 4.141099 3.405107 8 H 2.161392 1.075880 2.074175 3.421085 3.149948 9 H 3.275150 3.149948 3.421085 2.074175 1.075880 10 H 2.362433 3.311478 3.573286 2.714885 2.138714 11 H 2.445323 3.405107 4.141099 3.355645 2.149894 12 H 1.079526 2.138714 2.714885 3.573286 3.311478 13 H 3.409099 2.104106 1.072793 2.698594 3.418761 14 H 2.702467 2.096782 1.071971 2.454560 3.189063 15 H 3.360355 3.189063 2.454560 1.071971 2.096782 16 H 4.078962 3.418761 2.698594 1.072793 2.104106 6 7 8 9 10 6 C 0.000000 7 H 2.445323 0.000000 8 H 3.275150 2.437786 0.000000 9 H 2.161392 3.726392 3.159836 0.000000 10 H 1.079526 2.995339 4.072426 3.050119 0.000000 11 H 1.078224 2.513801 3.726392 2.437786 1.783068 12 H 2.362433 1.783068 3.050119 4.072426 2.304369 13 H 4.078962 4.245915 2.416564 3.756463 4.506144 14 H 3.360355 3.737469 3.037770 3.975585 3.373614 15 H 2.702467 4.381914 3.975585 3.037770 2.566068 16 H 3.409099 4.960641 3.756463 2.416564 3.778013 11 12 13 14 15 11 H 0.000000 12 H 2.995339 0.000000 13 H 4.960641 3.778013 0.000000 14 H 4.381914 2.566068 1.818209 0.000000 15 H 3.737469 3.373614 2.958796 2.081509 0.000000 16 H 4.245915 4.506144 2.617615 2.958796 1.818209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5164331 3.7587399 2.3756812 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7560839592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623325102 A.U. after 11 cycles Convg = 0.2979D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-01 1.93D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 9.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-10 4.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.73D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002874198 0.003887572 -0.038493063 2 6 -0.002284399 -0.004361734 -0.002233949 3 6 0.000299201 0.000243535 0.032083975 4 6 0.000299201 0.000243535 -0.032083975 5 6 -0.002284399 -0.004361734 0.002233949 6 6 0.002874198 0.003887572 0.038493063 7 1 0.000171074 -0.000235637 -0.001385700 8 1 0.000006217 0.000001825 0.000683928 9 1 0.000006217 0.000001825 -0.000683928 10 1 -0.000557024 0.000355676 -0.000624457 11 1 0.000171074 -0.000235637 0.001385700 12 1 -0.000557024 0.000355676 0.000624457 13 1 0.000118456 -0.000094503 0.002197446 14 1 -0.000627723 0.000203265 -0.000746707 15 1 -0.000627723 0.000203265 0.000746707 16 1 0.000118456 -0.000094503 -0.002197446 ------------------------------------------------------------------- Cartesian Forces: Max 0.038493063 RMS 0.010354142 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.45312 # 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 0.197376 1.224289 0.934748 2 6 0 -0.410942 -0.027936 1.385351 3 6 0 0.182610 -1.197467 1.190660 4 6 0 0.182610 -1.197467 -1.190660 5 6 0 -0.410942 -0.027936 -1.385351 6 6 0 0.197376 1.224289 -0.934748 7 1 0 -0.322542 2.117207 1.245812 8 1 0 -1.467834 -0.008926 1.585117 9 1 0 -1.467834 -0.008926 -1.585117 10 1 0 1.252332 1.298875 -1.155616 11 1 0 -0.322542 2.117207 -1.245812 12 1 0 1.252332 1.298875 1.155616 13 1 0 -0.334284 -2.127628 1.326797 14 1 0 1.240916 -1.266272 1.036300 15 1 0 1.240916 -1.266272 -1.036300 16 1 0 -0.334284 -2.127628 -1.326797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463271 0.000000 3 C 2.435284 1.325900 0.000000 4 C 3.222185 2.890664 2.381320 0.000000 5 C 2.705730 2.770702 2.890664 1.325900 0.000000 6 C 1.869495 2.705730 3.222185 2.435284 1.463271 7 H 1.079063 2.151494 3.353398 4.144712 3.395949 8 H 2.171803 1.075774 2.071760 3.441153 3.152945 9 H 3.262433 3.152945 3.441153 2.071760 1.075774 10 H 2.342672 3.314124 3.589016 2.716110 2.140021 11 H 2.412977 3.395949 4.144712 3.353398 2.151494 12 H 1.080406 2.140021 2.716110 3.589016 3.314124 13 H 3.416389 2.101906 1.072806 2.733124 3.430791 14 H 2.702256 2.093788 1.071715 2.466596 3.182217 15 H 3.343187 3.182217 2.466596 1.071715 2.093788 16 H 4.078308 3.430791 2.733124 1.072806 2.101906 6 7 8 9 10 6 C 0.000000 7 H 2.412977 0.000000 8 H 3.262433 2.438702 0.000000 9 H 2.171803 3.721062 3.170234 0.000000 10 H 1.080406 2.986093 4.076919 3.048626 0.000000 11 H 1.079063 2.491624 3.721062 2.438702 1.777085 12 H 2.342672 1.777085 3.048626 4.076919 2.311231 13 H 4.078308 4.245623 2.416725 3.775324 4.518921 14 H 3.343187 3.733126 3.036355 3.973673 3.374108 15 H 2.702256 4.370397 3.973673 3.036355 2.567946 16 H 3.416389 4.963575 3.775324 2.416725 3.779891 11 12 13 14 15 11 H 0.000000 12 H 2.986093 0.000000 13 H 4.963575 3.779891 0.000000 14 H 4.370397 2.567946 1.818675 0.000000 15 H 3.733126 3.374108 2.967729 2.072601 0.000000 16 H 4.245623 4.518921 2.653593 2.967729 1.818675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5111183 3.7582945 2.3741815 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7574290082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629464357 A.U. after 11 cycles Convg = 0.2406D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 9.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-08 5.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 1.40D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002482720 0.002954360 -0.037952234 2 6 -0.002297625 -0.002993144 -0.002841574 3 6 0.000625866 -0.000205072 0.031829394 4 6 0.000625866 -0.000205072 -0.031829394 5 6 -0.002297625 -0.002993144 0.002841574 6 6 0.002482720 0.002954360 0.037952234 7 1 0.000115690 -0.000231756 -0.001706044 8 1 0.000030893 0.000150810 0.000753130 9 1 0.000030893 0.000150810 -0.000753130 10 1 -0.000577251 0.000324655 -0.000219560 11 1 0.000115690 -0.000231756 0.001706044 12 1 -0.000577251 0.000324655 0.000219560 13 1 0.000195861 -0.000080122 0.002820820 14 1 -0.000576154 0.000080271 -0.000400920 15 1 -0.000576154 0.000080271 0.000400920 16 1 0.000195861 -0.000080122 -0.002820820 ------------------------------------------------------------------- Cartesian Forces: Max 0.037952234 RMS 0.010213710 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= -0.0018155183 Current lowest Hessian eigenvalue = 0.0005952390 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.74372 # 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 0.198692 1.225807 0.911742 2 6 0 -0.412291 -0.029481 1.383441 3 6 0 0.182968 -1.197614 1.210171 4 6 0 0.182968 -1.197614 -1.210171 5 6 0 -0.412291 -0.029481 -1.383441 6 6 0 0.198692 1.225807 -0.911742 7 1 0 -0.321970 2.115715 1.232584 8 1 0 -1.467576 -0.007311 1.590799 9 1 0 -1.467576 -0.007311 -1.590799 10 1 0 1.249141 1.301177 -1.156252 11 1 0 -0.321970 2.115715 -1.232584 12 1 0 1.249141 1.301177 1.156252 13 1 0 -0.332648 -2.128079 1.349530 14 1 0 1.237778 -1.266166 1.034326 15 1 0 1.237778 -1.266166 -1.034326 16 1 0 -0.332648 -2.128079 -1.349530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473617 0.000000 3 C 2.441777 1.322456 0.000000 4 C 3.221138 2.906148 2.420343 0.000000 5 C 2.686431 2.766882 2.906148 1.322456 0.000000 6 C 1.823484 2.686431 3.221138 2.441777 1.473617 7 H 1.079798 2.152390 3.351658 4.147308 3.384318 8 H 2.181318 1.075693 2.070264 3.462160 3.155982 9 H 3.249575 3.155982 3.462160 2.070264 1.075693 10 H 2.320716 3.313767 3.602866 2.717275 2.140705 11 H 2.379319 3.384318 4.147308 3.351658 2.152390 12 H 1.081161 2.140705 2.717275 3.602866 3.313767 13 H 3.423819 2.100383 1.072868 2.771949 3.446679 14 H 2.702712 2.091411 1.071562 2.480946 3.177690 15 H 3.328184 3.177690 2.480946 1.071562 2.091411 16 H 4.079734 3.446679 2.771949 1.072868 2.100383 6 7 8 9 10 6 C 0.000000 7 H 2.379319 0.000000 8 H 3.249575 2.438847 0.000000 9 H 2.181318 3.713643 3.181598 0.000000 10 H 1.081161 2.972945 4.079091 3.046559 0.000000 11 H 1.079798 2.465168 3.713643 2.438847 1.771352 12 H 2.320716 1.771352 3.046559 4.079091 2.312505 13 H 4.079734 4.245419 2.417422 3.798849 4.532196 14 H 3.328184 3.729509 3.035344 3.974285 3.374909 15 H 2.702712 4.359910 3.974285 3.035344 2.570261 16 H 3.423819 4.967617 3.798849 2.417422 3.781429 11 12 13 14 15 11 H 0.000000 12 H 2.972945 0.000000 13 H 4.967617 3.781429 0.000000 14 H 4.359910 2.570261 1.818924 0.000000 15 H 3.729509 3.374909 2.981930 2.068653 0.000000 16 H 4.245419 4.532196 2.699061 2.981930 1.818924 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5067533 3.7563319 2.3722956 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7714791668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635448712 A.U. after 11 cycles Convg = 0.1994D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-03 1.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-08 5.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 3.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.26 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 0.001983039 0.001900254 -0.035426254 2 6 -0.002123109 -0.001785177 -0.003296949 3 6 0.000835535 -0.000379528 0.030741192 4 6 0.000835535 -0.000379528 -0.030741192 5 6 -0.002123109 -0.001785177 0.003296949 6 6 0.001983039 0.001900254 0.035426254 7 1 0.000058525 -0.000227788 -0.001864539 8 1 0.000063795 0.000288511 0.000774609 9 1 0.000063795 0.000288511 -0.000774609 10 1 -0.000560940 0.000281247 0.000125693 11 1 0.000058525 -0.000227788 0.001864539 12 1 -0.000560940 0.000281247 -0.000125693 13 1 0.000256475 -0.000026079 0.003336370 14 1 -0.000513320 -0.000051439 -0.000064153 15 1 -0.000513320 -0.000051439 0.000064153 16 1 0.000256475 -0.000026079 -0.003336370 ------------------------------------------------------------------- Cartesian Forces: Max 0.035426254 RMS 0.009667573 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 2.03432 # 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 0.199764 1.226728 0.889520 2 6 0 -0.413577 -0.030376 1.381184 3 6 0 0.183481 -1.197828 1.230000 4 6 0 0.183481 -1.197828 -1.230000 5 6 0 -0.413577 -0.030376 -1.381184 6 6 0 0.199764 1.226728 -0.889520 7 1 0 -0.321775 2.114096 1.217968 8 1 0 -1.467053 -0.004635 1.596855 9 1 0 -1.467053 -0.004635 -1.596855 10 1 0 1.245774 1.303227 -1.154577 11 1 0 -0.321775 2.114096 -1.217968 12 1 0 1.245774 1.303227 1.154577 13 1 0 -0.330559 -2.128062 1.377223 14 1 0 1.234771 -1.267043 1.034773 15 1 0 1.234771 -1.267043 -1.034773 16 1 0 -0.330559 -2.128062 -1.377223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482644 0.000000 3 C 2.448400 1.319954 0.000000 4 C 3.220419 2.921935 2.460001 0.000000 5 C 2.666945 2.762369 2.921935 1.319954 0.000000 6 C 1.779039 2.666945 3.220419 2.448400 1.482644 7 H 1.080418 2.152633 3.350264 4.149297 3.370872 8 H 2.189716 1.075633 2.069433 3.484118 3.158986 9 H 3.236756 3.158986 3.484118 2.069433 1.075633 10 H 2.297460 3.310896 3.615239 2.718351 2.140864 11 H 2.345406 3.370872 4.149297 3.350264 2.152633 12 H 1.081779 2.140864 2.718351 3.615239 3.310896 13 H 3.431284 2.099332 1.072962 2.815526 3.466408 14 H 2.703928 2.089592 1.071501 2.497838 3.175412 15 H 3.315574 3.175412 2.497838 1.071501 2.089592 16 H 4.083378 3.466408 2.815526 1.072962 2.099332 6 7 8 9 10 6 C 0.000000 7 H 2.345406 0.000000 8 H 3.236756 2.438081 0.000000 9 H 2.189716 3.704579 3.193710 0.000000 10 H 1.081779 2.956973 4.079254 3.043936 0.000000 11 H 1.080418 2.435936 3.704579 2.438081 1.765995 12 H 2.297460 1.765995 3.043936 4.079254 2.309154 13 H 4.083378 4.245155 2.418429 3.826970 4.546272 14 H 3.315574 3.726726 3.034709 3.977309 3.376338 15 H 2.703928 4.350835 3.977309 3.034709 2.573084 16 H 3.431284 4.973027 3.826970 2.418429 3.782611 11 12 13 14 15 11 H 0.000000 12 H 2.956973 0.000000 13 H 4.973027 3.782611 0.000000 14 H 4.350835 2.573084 1.819034 0.000000 15 H 3.726726 3.376338 3.001555 2.069545 0.000000 16 H 4.245155 4.546272 2.754446 3.001555 1.819034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5038933 3.7517150 2.3697009 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7935970942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641081516 A.U. after 11 cycles Convg = 0.1919D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-03 1.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 9.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-08 5.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 3.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458076 0.000881754 -0.031288031 2 6 -0.001833861 -0.000846717 -0.003514977 3 6 0.000938259 -0.000321554 0.029168008 4 6 0.000938259 -0.000321554 -0.029168008 5 6 -0.001833861 -0.000846717 0.003514977 6 6 0.001458076 0.000881754 0.031288031 7 1 0.000007512 -0.000228046 -0.001837553 8 1 0.000097716 0.000396738 0.000755529 9 1 0.000097716 0.000396738 -0.000755529 10 1 -0.000514734 0.000228087 0.000357002 11 1 0.000007512 -0.000228046 0.001837553 12 1 -0.000514734 0.000228087 -0.000357002 13 1 0.000295463 0.000065253 0.003706975 14 1 -0.000448431 -0.000175515 0.000234392 15 1 -0.000448431 -0.000175515 -0.000234392 16 1 0.000295463 0.000065253 -0.003706975 ------------------------------------------------------------------- Cartesian Forces: Max 0.031288031 RMS 0.008824131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.32492 # 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 0.200586 1.227047 0.868613 2 6 0 -0.414768 -0.030755 1.378657 3 6 0 0.184118 -1.197973 1.250498 4 6 0 0.184118 -1.197973 -1.250498 5 6 0 -0.414768 -0.030755 -1.378657 6 6 0 0.200586 1.227047 -0.868613 7 1 0 -0.321943 2.112264 1.202901 8 1 0 -1.466236 -0.000951 1.603204 9 1 0 -1.466236 -0.000951 -1.603204 10 1 0 1.242376 1.304967 -1.151248 11 1 0 -0.321943 2.112264 -1.202901 12 1 0 1.242376 1.304967 1.151248 13 1 0 -0.328111 -2.127286 1.410142 14 1 0 1.231885 -1.268974 1.037664 15 1 0 1.231885 -1.268974 -1.037664 16 1 0 -0.328111 -2.127286 -1.410142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490259 0.000000 3 C 2.454961 1.318137 0.000000 4 C 3.220500 2.938285 2.500995 0.000000 5 C 2.647820 2.757315 2.938285 1.318137 0.000000 6 C 1.737225 2.647820 3.220500 2.454961 1.490259 7 H 1.080923 2.152217 3.349035 4.151257 3.356425 8 H 2.196793 1.075591 2.069041 3.507156 3.161957 9 H 3.224307 3.161957 3.507156 2.069041 1.075591 10 H 2.274035 3.306162 3.626707 2.719278 2.140560 11 H 2.312534 3.356425 4.151257 3.349035 2.152217 12 H 1.082258 2.140560 2.719278 3.626707 3.306162 13 H 3.438652 2.098557 1.073074 2.864438 3.490036 14 H 2.705971 2.088283 1.071520 2.517646 3.175415 15 H 3.305691 3.175415 2.517646 1.071520 2.088283 16 H 4.089474 3.490036 2.864438 1.073074 2.098557 6 7 8 9 10 6 C 0.000000 7 H 2.312534 0.000000 8 H 3.224307 2.436252 0.000000 9 H 2.196793 3.694497 3.206409 0.000000 10 H 1.082258 2.939531 4.077869 3.040768 0.000000 11 H 1.080923 2.405802 3.694497 2.436252 1.761105 12 H 2.274035 1.761105 3.040768 4.077869 2.302497 13 H 4.089474 4.244617 2.419484 3.859648 4.561526 14 H 3.305691 3.724843 3.034399 3.982703 3.378849 15 H 2.705971 4.343649 3.982703 3.034399 2.576468 16 H 3.438652 4.980142 3.859648 2.419484 3.783361 11 12 13 14 15 11 H 0.000000 12 H 2.939531 0.000000 13 H 4.980142 3.783361 0.000000 14 H 4.343649 2.576468 1.819073 0.000000 15 H 3.724843 3.378849 3.026886 2.075328 0.000000 16 H 4.244617 4.561526 2.820284 3.026886 1.819073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5029947 3.7428807 2.3658869 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8112812679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646215970 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-05 9.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-08 5.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-15 1.17D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969360 0.000007996 -0.025918115 2 6 -0.001501768 -0.000203764 -0.003422054 3 6 0.000957581 -0.000110134 0.027308077 4 6 0.000957581 -0.000110134 -0.027308077 5 6 -0.001501768 -0.000203764 0.003422054 6 6 0.000969360 0.000007996 0.025918115 7 1 -0.000032487 -0.000230461 -0.001638344 8 1 0.000124854 0.000464321 0.000704296 9 1 0.000124854 0.000464321 -0.000704296 10 1 -0.000445656 0.000166284 0.000457202 11 1 -0.000032487 -0.000230461 0.001638344 12 1 -0.000445656 0.000166284 -0.000457202 13 1 0.000313385 0.000185458 0.003910274 14 1 -0.000385269 -0.000279700 0.000486623 15 1 -0.000385269 -0.000279700 -0.000486623 16 1 0.000313385 0.000185458 -0.003910274 ------------------------------------------------------------------- Cartesian Forces: Max 0.027308077 RMS 0.007781235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.61547 # 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 0.201161 1.226778 0.849724 2 6 0 -0.415855 -0.030743 1.376022 3 6 0 0.184860 -1.197936 1.272062 4 6 0 0.184860 -1.197936 -1.272062 5 6 0 -0.415855 -0.030743 -1.376022 6 6 0 0.201161 1.226778 -0.849724 7 1 0 -0.322443 2.110150 1.188464 8 1 0 -1.465141 0.003632 1.609778 9 1 0 -1.465141 0.003632 -1.609778 10 1 0 1.239093 1.306285 -1.147049 11 1 0 -0.322443 2.110150 -1.188464 12 1 0 1.239093 1.306285 1.147049 13 1 0 -0.325403 -2.125423 1.448536 14 1 0 1.229119 -1.272013 1.043188 15 1 0 1.229119 -1.272013 -1.043188 16 1 0 -0.325403 -2.125423 -1.448536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496348 0.000000 3 C 2.461276 1.316817 0.000000 4 C 3.222032 2.955596 2.544125 0.000000 5 C 2.629832 2.752043 2.955596 1.316817 0.000000 6 C 1.699449 2.629832 3.222032 2.461276 1.496348 7 H 1.081319 2.151122 3.347803 4.153912 3.341966 8 H 2.202347 1.075559 2.068894 3.531469 3.164993 9 H 3.212756 3.164993 3.531469 2.068894 1.075559 10 H 2.251828 3.300361 3.637944 2.719956 2.139842 11 H 2.282262 3.341966 4.153912 3.347803 2.151122 12 H 1.082602 2.139842 2.719956 3.637944 3.300361 13 H 3.445737 2.097886 1.073193 2.919290 3.517669 14 H 2.708890 2.087455 1.071610 2.540934 3.177934 15 H 3.299056 3.177934 2.540934 1.071610 2.087455 16 H 4.098357 3.517669 2.919290 1.073193 2.097886 6 7 8 9 10 6 C 0.000000 7 H 2.282262 0.000000 8 H 3.212756 2.433245 0.000000 9 H 2.202347 3.684201 3.219556 0.000000 10 H 1.082602 2.922194 4.075523 3.037089 0.000000 11 H 1.081319 2.376929 3.684201 2.433245 1.756789 12 H 2.251828 1.756789 3.037089 4.075523 2.294098 13 H 4.098357 4.243552 2.420306 3.896815 4.578355 14 H 3.299056 3.723906 3.034359 3.990556 3.383025 15 H 2.708890 4.338968 3.990556 3.034359 2.580409 16 H 3.445737 4.989375 3.896815 2.420306 3.783539 11 12 13 14 15 11 H 0.000000 12 H 2.922194 0.000000 13 H 4.989375 3.783539 0.000000 14 H 4.338968 2.580409 1.819108 0.000000 15 H 3.723906 3.383025 3.058355 2.086375 0.000000 16 H 4.243552 4.578355 2.897072 3.058355 1.819108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044047 3.7278183 2.3601427 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8024684017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.650758770 A.U. after 11 cycles Convg = 0.2148D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-08 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 3.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-15 1.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561802 -0.000649095 -0.019830000 2 6 -0.001187077 0.000155730 -0.002966172 3 6 0.000915366 0.000170911 0.025266426 4 6 0.000915366 0.000170911 -0.025266426 5 6 -0.001187077 0.000155730 0.002966172 6 6 0.000561802 -0.000649095 0.019830000 7 1 -0.000057879 -0.000228295 -0.001312551 8 1 0.000137860 0.000485520 0.000629596 9 1 0.000137860 0.000485520 -0.000629596 10 1 -0.000360318 0.000098447 0.000439488 11 1 -0.000057879 -0.000228295 0.001312551 12 1 -0.000360318 0.000098447 -0.000439488 13 1 0.000313989 0.000320606 0.003932369 14 1 -0.000323743 -0.000353825 0.000694795 15 1 -0.000323743 -0.000353825 -0.000694795 16 1 0.000313989 0.000320606 -0.003932369 ------------------------------------------------------------------- Cartesian Forces: Max 0.025266426 RMS 0.006653935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.90594 # 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 0.201508 1.225962 0.833715 2 6 0 -0.416853 -0.030470 1.373576 3 6 0 0.185697 -1.197624 1.295022 4 6 0 0.185697 -1.197624 -1.295022 5 6 0 -0.416853 -0.030470 -1.373576 6 6 0 0.201508 1.225962 -0.833715 7 1 0 -0.323197 2.107752 1.175813 8 1 0 -1.463859 0.008896 1.616474 9 1 0 -1.463859 0.008896 -1.616474 10 1 0 1.236099 1.307024 -1.142828 11 1 0 -0.323197 2.107752 -1.175813 12 1 0 1.236099 1.307024 1.142828 13 1 0 -0.322548 -2.122159 1.492292 14 1 0 1.226517 -1.276134 1.051701 15 1 0 1.226517 -1.276134 -1.051701 16 1 0 -0.322548 -2.122159 -1.492292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500814 0.000000 3 C 2.467150 1.315860 0.000000 4 C 3.225762 2.974346 2.590044 0.000000 5 C 2.614025 2.747153 2.974346 1.315860 0.000000 6 C 1.667430 2.614025 3.225762 2.467150 1.500814 7 H 1.081619 2.149389 3.346445 4.158066 3.328686 8 H 2.206221 1.075533 2.068830 3.557181 3.168307 9 H 3.202830 3.168307 3.557181 2.068830 1.075533 10 H 2.232414 3.294454 3.649619 2.720251 2.138781 11 H 2.256340 3.328686 4.158066 3.346445 2.149389 12 H 1.082821 2.138781 2.720251 3.649619 3.294454 13 H 3.452285 2.097177 1.073309 2.980301 3.549261 14 H 2.712683 2.087091 1.071762 2.568381 3.183444 15 H 3.296350 3.183444 2.568381 1.071762 2.087091 16 H 4.110335 3.549261 2.980301 1.073309 2.097177 6 7 8 9 10 6 C 0.000000 7 H 2.256340 0.000000 8 H 3.202830 2.429092 0.000000 9 H 2.206221 3.674667 3.232947 0.000000 10 H 1.082821 2.906659 4.072917 3.033027 0.000000 11 H 1.081619 2.351627 3.674667 2.429092 1.753185 12 H 2.232414 1.753185 3.033027 4.072917 2.285656 13 H 4.110335 4.241733 2.420620 3.938071 4.597013 14 H 3.296350 3.723936 3.034533 4.001073 3.389507 15 H 2.712683 4.337524 4.001073 3.034533 2.584782 16 H 3.452285 5.001093 3.938071 2.420620 3.782961 11 12 13 14 15 11 H 0.000000 12 H 2.906659 0.000000 13 H 5.001093 3.782961 0.000000 14 H 4.337524 2.584782 1.819198 0.000000 15 H 3.723936 3.389507 3.096331 2.103403 0.000000 16 H 4.241733 4.597013 2.984584 3.096331 1.819198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5083000 3.7043318 2.3516383 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7362229780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654685138 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 9.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-08 5.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-12 1.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-15 1.10D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265533 -0.001056204 -0.013775349 2 6 -0.000932882 0.000271110 -0.002148466 3 6 0.000829334 0.000447658 0.023107361 4 6 0.000829334 0.000447658 -0.023107361 5 6 -0.000932882 0.000271110 0.002148466 6 6 0.000265533 -0.001056204 0.013775349 7 1 -0.000065661 -0.000214526 -0.000933476 8 1 0.000131237 0.000460856 0.000541295 9 1 0.000131238 0.000460856 -0.000541295 10 1 -0.000267475 0.000030497 0.000342335 11 1 -0.000065661 -0.000214526 0.000933476 12 1 -0.000267475 0.000030497 -0.000342335 13 1 0.000301819 0.000449564 0.003770715 14 1 -0.000261905 -0.000388956 0.000862645 15 1 -0.000261905 -0.000388956 -0.000862645 16 1 0.000301819 0.000449564 -0.003770715 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107361 RMS 0.005584405 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 3.19627 # 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 0.201667 1.224687 0.821321 2 6 0 -0.417798 -0.030082 1.371776 3 6 0 0.186612 -1.196975 1.319428 4 6 0 0.186612 -1.196975 -1.319428 5 6 0 -0.417798 -0.030082 -1.371776 6 6 0 0.201667 1.224687 -0.821321 7 1 0 -0.324040 2.105178 1.165908 8 1 0 -1.462579 0.014462 1.623122 9 1 0 -1.462579 0.014462 -1.623122 10 1 0 1.233580 1.307022 -1.139338 11 1 0 -0.324040 2.105178 -1.165908 12 1 0 1.233580 1.307022 1.139338 13 1 0 -0.319687 -2.117326 1.540371 14 1 0 1.224197 -1.281117 1.063593 15 1 0 1.224197 -1.281117 -1.063593 16 1 0 -0.319687 -2.117326 -1.540371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503723 0.000000 3 C 2.472405 1.315178 0.000000 4 C 3.232257 2.994918 2.638856 0.000000 5 C 2.601511 2.743553 2.994918 1.315178 0.000000 6 C 1.642643 2.601511 3.232257 2.472405 1.503723 7 H 1.081838 2.147209 3.344929 4.164358 3.317826 8 H 2.208449 1.075512 2.068730 3.584134 3.172218 9 H 3.195257 3.172218 3.584134 2.068730 1.075512 10 H 2.217162 3.289467 3.662196 2.720033 2.137505 11 H 2.236228 3.317826 4.164358 3.344929 2.147209 12 H 1.082939 2.137505 2.720033 3.662196 3.289467 13 H 3.458019 2.096340 1.073406 3.046611 3.584246 14 H 2.717225 2.087154 1.071967 2.600471 3.192532 15 H 3.298109 3.192532 2.600471 1.071967 2.087154 16 H 4.125343 3.584246 3.046611 1.073406 2.096340 6 7 8 9 10 6 C 0.000000 7 H 2.236228 0.000000 8 H 3.195257 2.424131 0.000000 9 H 2.208449 3.666887 3.246244 0.000000 10 H 1.082939 2.894373 4.070771 3.028867 0.000000 11 H 1.081838 2.331817 3.666887 2.424131 1.750411 12 H 2.217162 1.750411 3.028867 4.070771 2.278675 13 H 4.125343 4.239079 2.420242 3.982262 4.617320 14 H 3.298109 3.724849 3.034858 4.014440 3.398743 15 H 2.717225 4.339897 4.014440 3.034858 2.589264 16 H 3.458019 5.015328 3.982262 2.420242 3.781486 11 12 13 14 15 11 H 0.000000 12 H 2.894373 0.000000 13 H 5.015328 3.781486 0.000000 14 H 4.339897 2.589264 1.819380 0.000000 15 H 3.724849 3.398743 3.140613 2.127185 0.000000 16 H 4.239079 4.617320 3.080742 3.140613 1.819380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5145653 3.6709125 2.3397287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5812526708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.658044424 A.U. after 10 cycles Convg = 0.9796D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 8.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-08 4.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-10 3.74D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-15 1.11D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089091 -0.001235304 -0.008637218 2 6 -0.000757711 0.000217800 -0.001074458 3 6 0.000718348 0.000669831 0.020897475 4 6 0.000718348 0.000669831 -0.020897475 5 6 -0.000757711 0.000217800 0.001074458 6 6 0.000089091 -0.001235304 0.008637218 7 1 -0.000055194 -0.000187493 -0.000586282 8 1 0.000104429 0.000400489 0.000451010 9 1 0.000104429 0.000400489 -0.000451010 10 1 -0.000179967 -0.000029145 0.000220356 11 1 -0.000055194 -0.000187493 0.000586282 12 1 -0.000179967 -0.000029145 -0.000220356 13 1 0.000279558 0.000544010 0.003448981 14 1 -0.000198553 -0.000380188 0.000989510 15 1 -0.000198553 -0.000380188 -0.000989510 16 1 0.000279558 0.000544010 -0.003448981 ------------------------------------------------------------------- Cartesian Forces: Max 0.020897475 RMS 0.004698633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 3.48653 # 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 0.201707 1.223073 0.812643 2 6 0 -0.418740 -0.029713 1.371110 3 6 0 0.187575 -1.195976 1.344970 4 6 0 0.187575 -1.195976 -1.344970 5 6 0 -0.418740 -0.029713 -1.371110 6 6 0 0.201707 1.223073 -0.812643 7 1 0 -0.324725 2.102622 1.159041 8 1 0 -1.461556 0.019871 1.629518 9 1 0 -1.461556 0.019871 -1.629518 10 1 0 1.231656 1.306205 -1.136943 11 1 0 -0.324725 2.102622 -1.159041 12 1 0 1.231656 1.306205 1.136943 13 1 0 -0.316957 -2.111072 1.590683 14 1 0 1.222331 -1.286479 1.079023 15 1 0 1.222331 -1.286479 -1.079023 16 1 0 -0.316957 -2.111072 -1.590683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505427 0.000000 3 C 2.476967 1.314713 0.000000 4 C 3.241495 3.017430 2.689941 0.000000 5 C 2.592914 2.742221 3.017430 1.314713 0.000000 6 C 1.625286 2.592914 3.241495 2.476967 1.505427 7 H 1.082002 2.144916 3.343317 4.172921 3.310190 8 H 2.209394 1.075499 2.068546 3.611855 3.177058 9 H 3.190343 3.177058 3.611855 2.068546 1.075499 10 H 2.206489 3.286155 3.675719 2.719244 2.136192 11 H 2.222223 3.310190 4.172921 3.343317 2.144916 12 H 1.082995 2.136192 2.719244 3.675719 3.286155 13 H 3.462784 2.095383 1.073465 3.116089 3.621413 14 H 2.722219 2.087555 1.072212 2.637168 3.205577 15 H 3.304228 3.205577 2.637168 1.072212 2.087555 16 H 4.142645 3.621413 3.116089 1.073465 2.095383 6 7 8 9 10 6 C 0.000000 7 H 2.222223 0.000000 8 H 3.190343 2.419005 0.000000 9 H 2.209394 3.661462 3.259036 0.000000 10 H 1.082995 2.885852 4.069564 3.025008 0.000000 11 H 1.082002 2.318082 3.661462 2.419005 1.748454 12 H 2.206489 1.748454 3.025008 4.069564 2.273886 13 H 4.142645 4.235751 2.419201 4.027495 4.638526 14 H 3.304228 3.726363 3.035266 4.030631 3.410659 15 H 2.722219 4.346069 4.030631 3.035266 2.593347 16 H 3.462784 5.031526 4.027495 2.419201 3.779135 11 12 13 14 15 11 H 0.000000 12 H 2.885852 0.000000 13 H 5.031526 3.779135 0.000000 14 H 4.346069 2.593347 1.819658 0.000000 15 H 3.726363 3.410659 3.190092 2.158046 0.000000 16 H 4.235751 4.638526 3.181365 3.190092 1.819658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5227840 3.6278445 2.3243795 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3227787986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660931749 A.U. after 10 cycles Convg = 0.9186D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 7.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-08 4.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 3.78D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010906 -0.001268683 -0.004991094 2 6 -0.000651320 0.000098252 0.000039821 3 6 0.000604968 0.000825343 0.018718268 4 6 0.000604968 0.000825343 -0.018718268 5 6 -0.000651320 0.000098252 -0.000039821 6 6 0.000010906 -0.001268683 0.004991094 7 1 -0.000031133 -0.000153374 -0.000331990 8 1 0.000064846 0.000324148 0.000368893 9 1 0.000064846 0.000324148 -0.000368893 10 1 -0.000110301 -0.000073965 0.000121594 11 1 -0.000031133 -0.000153374 0.000331990 12 1 -0.000110301 -0.000073965 -0.000121594 13 1 0.000247932 0.000580695 0.003027534 14 1 -0.000135898 -0.000332417 0.001070961 15 1 -0.000135898 -0.000332417 -0.001070961 16 1 0.000247932 0.000580695 -0.003027534 ------------------------------------------------------------------- Cartesian Forces: Max 0.018718268 RMS 0.004029216 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.77686 # 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 0.201693 1.221205 0.806989 2 6 0 -0.419722 -0.029435 1.371872 3 6 0 0.188555 -1.194644 1.371196 4 6 0 0.188555 -1.194644 -1.371196 5 6 0 -0.419722 -0.029435 -1.371872 6 6 0 0.201693 1.221205 -0.806989 7 1 0 -0.325015 2.100241 1.154683 8 1 0 -1.460997 0.024788 1.635505 9 1 0 -1.460997 0.024788 -1.635505 10 1 0 1.230315 1.304605 -1.135496 11 1 0 -0.325015 2.100241 -1.154683 12 1 0 1.230315 1.304605 1.135496 13 1 0 -0.314438 -2.103813 1.640962 14 1 0 1.221068 -1.291611 1.097825 15 1 0 1.221068 -1.291611 -1.097825 16 1 0 -0.314438 -2.103813 -1.640962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506436 0.000000 3 C 2.480892 1.314425 0.000000 4 C 3.252843 3.041732 2.742393 0.000000 5 C 2.587990 2.743744 3.041732 1.314425 0.000000 6 C 1.613978 2.587990 3.252843 2.480892 1.506436 7 H 1.082135 2.142816 3.341691 4.183311 3.305748 8 H 2.209614 1.075499 2.068307 3.639820 3.183004 9 H 3.187747 3.183004 3.639820 2.068307 1.075499 10 H 2.199606 3.284689 3.689853 2.717915 2.134985 11 H 2.213207 3.305748 4.183311 3.341691 2.142816 12 H 1.083022 2.134985 2.717915 3.689853 3.284689 13 H 3.466648 2.094407 1.073483 3.186328 3.659412 14 H 2.727261 2.088152 1.072482 2.677975 3.222527 15 H 3.313863 3.222527 2.677975 1.072482 2.088152 16 H 4.161082 3.659412 3.186328 1.073483 2.094407 6 7 8 9 10 6 C 0.000000 7 H 2.213207 0.000000 8 H 3.187747 2.414364 0.000000 9 H 2.209614 3.658294 3.271011 0.000000 10 H 1.083022 2.880453 4.069342 3.021772 0.000000 11 H 1.082135 2.309366 3.658294 2.414364 1.747128 12 H 2.199606 1.747128 3.021772 4.069342 2.270992 13 H 4.161082 4.232098 2.417762 4.071950 4.659646 14 H 3.313863 3.728038 3.035701 4.049379 3.424638 15 H 2.727261 4.355322 4.049379 3.035701 2.596506 16 H 3.466648 5.048744 4.071950 2.417762 3.776119 11 12 13 14 15 11 H 0.000000 12 H 2.880453 0.000000 13 H 5.048744 3.776119 0.000000 14 H 4.355322 2.596506 1.820013 0.000000 15 H 3.728038 3.424638 3.243209 2.195650 0.000000 16 H 4.232098 4.659646 3.281924 3.243209 1.820013 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5325202 3.5771678 2.3062274 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9713700612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663439931 A.U. after 10 cycles Convg = 0.8477D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-03 1.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-08 4.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 3.74D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 1.05D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009207 -0.001253122 -0.002784385 2 6 -0.000587076 -0.000006852 0.000970233 3 6 0.000506315 0.000933135 0.016642186 4 6 0.000506315 0.000933135 -0.016642186 5 6 -0.000587076 -0.000006852 -0.000970233 6 6 -0.000009207 -0.001253122 0.002784385 7 1 -0.000002390 -0.000121214 -0.000179693 8 1 0.000024374 0.000251387 0.000298480 9 1 0.000024374 0.000251387 -0.000298480 10 1 -0.000062612 -0.000103412 0.000064189 11 1 -0.000002390 -0.000121214 0.000179693 12 1 -0.000062612 -0.000103412 -0.000064189 13 1 0.000209901 0.000561040 0.002582158 14 1 -0.000079304 -0.000260962 0.001105889 15 1 -0.000079304 -0.000260962 -0.001105889 16 1 0.000209901 0.000561040 -0.002582158 ------------------------------------------------------------------- Cartesian Forces: Max 0.016642186 RMS 0.003519239 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 4.06733 # 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 0.201674 1.219094 0.803370 2 6 0 -0.420773 -0.029251 1.374060 3 6 0 0.189535 -1.192990 1.397760 4 6 0 0.189535 -1.192990 -1.397760 5 6 0 -0.420773 -0.029251 -1.374060 6 6 0 0.201674 1.219094 -0.803370 7 1 0 -0.324777 2.098080 1.151947 8 1 0 -1.461003 0.029105 1.640978 9 1 0 -1.461003 0.029105 -1.640978 10 1 0 1.229460 1.302304 -1.134592 11 1 0 -0.324777 2.098080 -1.151947 12 1 0 1.229460 1.302304 1.134592 13 1 0 -0.312147 -2.096002 1.689704 14 1 0 1.220484 -1.296004 1.119638 15 1 0 1.220484 -1.296004 -1.119638 16 1 0 -0.312147 -2.096002 -1.689704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507147 0.000000 3 C 2.484270 1.314278 0.000000 4 C 3.265466 3.067531 2.795520 0.000000 5 C 2.585924 2.748119 3.067531 1.314278 0.000000 6 C 1.606740 2.585924 3.265466 2.484270 1.507147 7 H 1.082253 2.141048 3.340072 4.194838 3.303856 8 H 2.209559 1.075513 2.068079 3.667659 3.189974 9 H 3.186754 3.189974 3.667659 2.068079 1.075513 10 H 2.195215 3.284760 3.704152 2.716099 2.133930 11 H 2.207494 3.303856 4.194838 3.340072 2.141048 12 H 1.083041 2.133930 2.716099 3.704152 3.284760 13 H 3.469793 2.093535 1.073474 3.255695 3.697284 14 H 2.731980 2.088808 1.072762 2.722271 3.242980 15 H 3.325906 3.242980 2.722271 1.072762 2.088808 16 H 4.179628 3.697284 3.255695 1.073474 2.093535 6 7 8 9 10 6 C 0.000000 7 H 2.207494 0.000000 8 H 3.186754 2.410563 0.000000 9 H 2.209559 3.656787 3.281955 0.000000 10 H 1.083041 2.877008 4.069818 3.019280 0.000000 11 H 1.082253 2.303894 3.656787 2.410563 1.746200 12 H 2.195215 1.746200 3.019280 4.069818 2.269185 13 H 4.179628 4.228435 2.416263 4.114535 4.679924 14 H 3.325906 3.729434 3.036130 4.070293 3.439889 15 H 2.731980 4.366661 4.070293 3.036130 2.598366 16 H 3.469793 5.066109 4.114535 2.416263 3.772690 11 12 13 14 15 11 H 0.000000 12 H 2.877008 0.000000 13 H 5.066109 3.772690 0.000000 14 H 4.366661 2.598366 1.820421 0.000000 15 H 3.729434 3.439889 3.298691 2.239277 0.000000 16 H 4.228435 4.679924 3.379409 3.298691 1.820421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5436101 3.5214704 2.2861918 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5532661872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665635526 A.U. after 10 cycles Convg = 0.7756D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-03 1.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 6.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-08 4.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 3.66D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-15 1.02D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003783 -0.001241064 -0.001577855 2 6 -0.000543300 -0.000071761 0.001597108 3 6 0.000427063 0.001014497 0.014714480 4 6 0.000427063 0.001014497 -0.014714480 5 6 -0.000543300 -0.000071761 -0.001597108 6 6 -0.000003783 -0.001241064 0.001577855 7 1 0.000023409 -0.000096391 -0.000101419 8 1 -0.000008851 0.000191414 0.000236711 9 1 -0.000008851 0.000191414 -0.000236711 10 1 -0.000032626 -0.000121436 0.000039334 11 1 0.000023409 -0.000096391 0.000101419 12 1 -0.000032626 -0.000121436 -0.000039334 13 1 0.000171304 0.000508097 0.002168720 14 1 -0.000033216 -0.000183354 0.001100777 15 1 -0.000033216 -0.000183354 -0.001100777 16 1 0.000171304 0.000508097 -0.002168720 ------------------------------------------------------------------- Cartesian Forces: Max 0.014714480 RMS 0.003102257 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 4.35791 # 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 0.201677 1.216702 0.800981 2 6 0 -0.421913 -0.029137 1.377450 3 6 0 0.190511 -1.191008 1.424458 4 6 0 0.190511 -1.191008 -1.424458 5 6 0 -0.421913 -0.029137 -1.377450 6 6 0 0.201677 1.216702 -0.800981 7 1 0 -0.323977 2.096089 1.150088 8 1 0 -1.461593 0.032844 1.645797 9 1 0 -1.461593 0.032844 -1.645797 10 1 0 1.228985 1.299356 -1.133882 11 1 0 -0.323977 2.096089 -1.150088 12 1 0 1.228985 1.299356 1.133882 13 1 0 -0.310066 -2.087948 1.736277 14 1 0 1.220593 -1.299341 1.144079 15 1 0 1.220593 -1.299341 -1.144079 16 1 0 -0.310066 -2.087948 -1.736277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507745 0.000000 3 C 2.487150 1.314237 0.000000 4 C 3.278684 3.094462 2.848916 0.000000 5 C 2.585834 2.754899 3.094462 1.314237 0.000000 6 C 1.601962 2.585834 3.278684 2.487150 1.507745 7 H 1.082363 2.139596 3.338410 4.206898 3.303729 8 H 2.209456 1.075539 2.067910 3.695095 3.197623 9 H 3.186645 3.197623 3.695095 2.067910 1.075539 10 H 2.192234 3.285901 3.718259 2.713812 2.132999 11 H 2.203702 3.303729 4.206898 3.338410 2.139596 12 H 1.083059 2.132999 2.713812 3.718259 3.285901 13 H 3.472372 2.092838 1.073457 3.323451 3.734502 14 H 2.736125 2.089428 1.073042 2.769510 3.266398 15 H 3.339449 3.266398 2.769510 1.073042 2.089428 16 H 4.197650 3.734502 3.323451 1.073457 2.092838 6 7 8 9 10 6 C 0.000000 7 H 2.203702 0.000000 8 H 3.186645 2.407670 0.000000 9 H 2.209456 3.656244 3.291593 0.000000 10 H 1.083059 2.874542 4.070611 3.017502 0.000000 11 H 1.082363 2.300176 3.656244 2.407670 1.745491 12 H 2.192234 1.745491 3.017502 4.070611 2.267764 13 H 4.197650 4.224923 2.414945 4.154780 4.698970 14 H 3.339449 3.730238 3.036537 4.092951 3.455778 15 H 2.736125 4.379252 4.092951 3.036537 2.598731 16 H 3.472372 5.083056 4.154780 2.414945 3.769003 11 12 13 14 15 11 H 0.000000 12 H 2.874542 0.000000 13 H 5.083056 3.769003 0.000000 14 H 4.379252 2.598731 1.820856 0.000000 15 H 3.730238 3.455778 3.355782 2.288158 0.000000 16 H 4.224923 4.698970 3.472555 3.355782 1.820856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5561325 3.4629674 2.2651177 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0962188334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667563692 A.U. after 10 cycles Convg = 0.7041D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-03 1.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 5.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-08 4.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 3.58D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 1.00D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012643 -0.001235170 -0.000938088 2 6 -0.000510553 -0.000108045 0.001915456 3 6 0.000364371 0.001077526 0.012958112 4 6 0.000364371 0.001077526 -0.012958112 5 6 -0.000510553 -0.000108045 -0.001915456 6 6 0.000012643 -0.001235170 0.000938088 7 1 0.000043090 -0.000079341 -0.000064137 8 1 -0.000033220 0.000143781 0.000178568 9 1 -0.000033220 0.000143781 -0.000178568 10 1 -0.000014088 -0.000132297 0.000031096 11 1 0.000043090 -0.000079341 0.000064137 12 1 -0.000014088 -0.000132297 -0.000031096 13 1 0.000136591 0.000445136 0.001811659 14 1 0.000001165 -0.000111589 0.001067142 15 1 0.000001165 -0.000111589 -0.001067142 16 1 0.000136591 0.000445136 -0.001811659 ------------------------------------------------------------------- Cartesian Forces: Max 0.012958112 RMS 0.002740806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.64854 # 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 0.201726 1.214000 0.799318 2 6 0 -0.423160 -0.029076 1.381711 3 6 0 0.191485 -1.188680 1.451186 4 6 0 0.191485 -1.188680 -1.451186 5 6 0 -0.423160 -0.029076 -1.381711 6 6 0 0.201726 1.214000 -0.799318 7 1 0 -0.322634 2.094193 1.148660 8 1 0 -1.462768 0.036031 1.649727 9 1 0 -1.462768 0.036031 -1.649727 10 1 0 1.228813 1.295781 -1.133179 11 1 0 -0.322634 2.094193 -1.148660 12 1 0 1.228813 1.295781 1.133179 13 1 0 -0.308176 -2.079805 1.780586 14 1 0 1.221377 -1.301473 1.170844 15 1 0 1.221377 -1.301473 -1.170844 16 1 0 -0.308176 -2.079805 -1.780586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508278 0.000000 3 C 2.489560 1.314267 0.000000 4 C 3.292073 3.122143 2.902371 0.000000 5 C 2.587008 2.763422 3.122143 1.314267 0.000000 6 C 1.598637 2.587008 3.292073 2.489560 1.508278 7 H 1.082466 2.138385 3.336630 4.219096 3.304717 8 H 2.209377 1.075573 2.067822 3.721845 3.205408 9 H 3.186844 3.205408 3.721845 2.067822 1.075573 10 H 2.190010 3.287694 3.731962 2.711038 2.132142 11 H 2.200980 3.304717 4.219096 3.336630 2.138385 12 H 1.083079 2.132142 2.711038 3.731962 3.287694 13 H 3.474484 2.092322 1.073438 3.389412 3.770787 14 H 2.739585 2.089967 1.073309 2.819298 3.292269 15 H 3.353928 3.292269 2.819298 1.073309 2.089967 16 H 4.214861 3.770787 3.389412 1.073438 2.092322 6 7 8 9 10 6 C 0.000000 7 H 2.200980 0.000000 8 H 3.186844 2.405620 0.000000 9 H 2.209377 3.656078 3.299454 0.000000 10 H 1.083079 2.872497 4.071382 3.016356 0.000000 11 H 1.082466 2.297320 3.656078 2.405620 1.744904 12 H 2.190010 1.744904 3.016356 4.071382 2.266358 13 H 4.214861 4.221587 2.413911 4.192480 4.716667 14 H 3.353928 3.730283 3.036920 4.116938 3.471932 15 H 2.739585 4.392564 4.116938 3.036920 2.597538 16 H 3.474484 5.099309 4.192480 2.413911 3.765110 11 12 13 14 15 11 H 0.000000 12 H 2.872497 0.000000 13 H 5.099309 3.765110 0.000000 14 H 4.392564 2.597538 1.821296 0.000000 15 H 3.730283 3.471932 3.414129 2.341689 0.000000 16 H 4.221587 4.716667 3.561172 3.414129 1.821296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5702089 3.4032773 2.2436463 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6221431891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669258347 A.U. after 10 cycles Convg = 0.5679D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-03 1.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.68D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-08 4.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 3.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-15 9.80D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036114 -0.001219322 -0.000588473 2 6 -0.000485534 -0.000134989 0.001983020 3 6 0.000313432 0.001122095 0.011381719 4 6 0.000313432 0.001122095 -0.011381719 5 6 -0.000485534 -0.000134989 -0.001983020 6 6 0.000036114 -0.001219322 0.000588473 7 1 0.000056745 -0.000067988 -0.000045637 8 1 -0.000050398 0.000104544 0.000120395 9 1 -0.000050398 0.000104544 -0.000120395 10 1 -0.000002341 -0.000138492 0.000028482 11 1 0.000056745 -0.000067988 0.000045637 12 1 -0.000002341 -0.000138492 -0.000028482 13 1 0.000107001 0.000384856 0.001513244 14 1 0.000024982 -0.000050705 0.001017150 15 1 0.000024982 -0.000050705 -0.001017150 16 1 0.000107001 0.000384856 -0.001513244 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381719 RMS 0.002419252 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 4.93920 # 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 0.201848 1.210990 0.798101 2 6 0 -0.424535 -0.029077 1.386485 3 6 0 0.192460 -1.185992 1.477893 4 6 0 0.192460 -1.185992 -1.477893 5 6 0 -0.424535 -0.029077 -1.386485 6 6 0 0.201848 1.210990 -0.798101 7 1 0 -0.320782 2.092329 1.147454 8 1 0 -1.464550 0.038639 1.652419 9 1 0 -1.464550 0.038639 -1.652419 10 1 0 1.228898 1.291585 -1.132428 11 1 0 -0.320782 2.092329 -1.147454 12 1 0 1.228898 1.291585 1.132428 13 1 0 -0.306479 -2.071636 1.822749 14 1 0 1.222817 -1.302341 1.199765 15 1 0 1.222817 -1.302341 -1.199765 16 1 0 -0.306479 -2.071636 -1.822749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508747 0.000000 3 C 2.491532 1.314341 0.000000 4 C 3.305413 3.150206 2.955785 0.000000 5 C 2.588926 2.772971 3.150206 1.314341 0.000000 6 C 1.596201 2.588926 3.305413 2.491532 1.508747 7 H 1.082566 2.137349 3.334666 4.231224 3.306354 8 H 2.209332 1.075610 2.067816 3.747567 3.212656 9 H 3.186900 3.212656 3.747567 2.067816 1.075610 10 H 2.188211 3.289819 3.745179 2.707756 2.131322 11 H 2.198883 3.306354 4.231224 3.334666 2.137349 12 H 1.083098 2.131322 2.707756 3.745179 3.289819 13 H 3.476196 2.091963 1.073420 3.453627 3.805939 14 H 2.742361 2.090415 1.073558 2.871415 3.320190 15 H 3.369077 3.320190 2.871415 1.073558 2.090415 16 H 4.231180 3.805939 3.453627 1.073420 2.091963 6 7 8 9 10 6 C 0.000000 7 H 2.198883 0.000000 8 H 3.186900 2.404336 0.000000 9 H 2.209332 3.655836 3.304838 0.000000 10 H 1.083098 2.870638 4.071843 3.015779 0.000000 11 H 1.082566 2.294909 3.655836 2.404336 1.744398 12 H 2.188211 1.744398 3.015779 4.071843 2.264855 13 H 4.231180 4.218392 2.413173 4.227432 4.733045 14 H 3.369077 3.729506 3.037279 4.141874 3.488210 15 H 2.742361 4.406350 4.141874 3.037279 2.594807 16 H 3.476196 5.114774 4.227432 2.413173 3.761009 11 12 13 14 15 11 H 0.000000 12 H 2.870638 0.000000 13 H 5.114774 3.761009 0.000000 14 H 4.406350 2.594807 1.821722 0.000000 15 H 3.729506 3.488210 3.473637 2.399530 0.000000 16 H 4.218392 4.733045 3.645498 3.473637 1.821722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5858733 3.3435290 2.2222258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1461010611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670747753 A.U. after 10 cycles Convg = 0.5425D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-03 1.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-08 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-15 9.62D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065146 -0.001182303 -0.000385644 2 6 -0.000465382 -0.000165246 0.001873255 3 6 0.000269782 0.001148278 0.009983580 4 6 0.000269782 0.001148278 -0.009983580 5 6 -0.000465382 -0.000165246 -0.001873255 6 6 0.000065146 -0.001182303 0.000385644 7 1 0.000065521 -0.000060100 -0.000034754 8 1 -0.000062105 0.000070201 0.000060734 9 1 -0.000062105 0.000070201 -0.000060734 10 1 0.000005383 -0.000141065 0.000026581 11 1 0.000065521 -0.000060100 0.000034754 12 1 0.000005383 -0.000141065 -0.000026581 13 1 0.000081691 0.000331269 0.001266038 14 1 0.000039963 -0.000001034 0.000960793 15 1 0.000039963 -0.000001034 -0.000960793 16 1 0.000081691 0.000331269 -0.001266038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983580 RMS 0.002131639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.22988 # 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 0.202075 1.207703 0.797172 2 6 0 -0.426056 -0.029169 1.391424 3 6 0 0.193437 -1.182937 1.504558 4 6 0 0.193437 -1.182937 -1.504558 5 6 0 -0.426056 -0.029169 -1.391424 6 6 0 0.202075 1.207703 -0.797172 7 1 0 -0.318455 2.090453 1.146396 8 1 0 -1.466976 0.040585 1.653425 9 1 0 -1.466976 0.040585 -1.653425 10 1 0 1.229216 1.286780 -1.131641 11 1 0 -0.318455 2.090453 -1.146396 12 1 0 1.229216 1.286780 1.131641 13 1 0 -0.305007 -2.063469 1.862904 14 1 0 1.224904 -1.301916 1.230807 15 1 0 1.224904 -1.301916 -1.230807 16 1 0 -0.305007 -2.063469 -1.862904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509151 0.000000 3 C 2.493116 1.314440 0.000000 4 C 3.318614 3.178312 3.009117 0.000000 5 C 2.591207 2.782848 3.178312 1.314440 0.000000 6 C 1.594345 2.591207 3.318614 2.493116 1.509151 7 H 1.082662 2.136449 3.332476 4.243192 3.308309 8 H 2.209313 1.075650 2.067883 3.771848 3.218615 9 H 3.186427 3.218615 3.771848 2.067883 1.075650 10 H 2.186685 3.292037 3.757910 2.703961 2.130525 11 H 2.197193 3.308309 4.243192 3.332476 2.136449 12 H 1.083117 2.130525 2.703961 3.757910 3.292037 13 H 3.477569 2.091728 1.073404 3.516189 3.839750 14 H 2.744523 2.090778 1.073787 2.925800 3.349874 15 H 3.384829 3.349874 2.925800 1.073787 2.090778 16 H 4.246611 3.839750 3.516189 1.073404 2.091728 6 7 8 9 10 6 C 0.000000 7 H 2.197193 0.000000 8 H 3.186427 2.403775 0.000000 9 H 2.209313 3.655141 3.306850 0.000000 10 H 1.083117 2.868908 4.071737 3.015744 0.000000 11 H 1.082662 2.292792 3.655141 2.403775 1.743959 12 H 2.186685 1.743959 3.015744 4.071737 2.263282 13 H 4.246611 4.215286 2.412696 4.259318 4.748190 14 H 3.384829 3.727901 3.037620 4.167412 3.504644 15 H 2.744523 4.420545 4.167412 3.037620 2.590598 16 H 3.477569 5.129438 4.259318 2.412696 3.756695 11 12 13 14 15 11 H 0.000000 12 H 2.868908 0.000000 13 H 5.129438 3.756695 0.000000 14 H 4.420545 2.590598 1.822125 0.000000 15 H 3.727901 3.504644 3.534352 2.461615 0.000000 16 H 4.215286 4.748190 3.725808 3.534352 1.822125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6030599 3.2845271 2.2011711 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6781037565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672056961 A.U. after 10 cycles Convg = 0.4291D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-03 1.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 5.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-08 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-15 9.44D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097875 -0.001123161 -0.000261213 2 6 -0.000446912 -0.000203517 0.001651996 3 6 0.000230162 0.001159181 0.008754876 4 6 0.000230162 0.001159181 -0.008754876 5 6 -0.000446912 -0.000203517 -0.001651996 6 6 0.000097875 -0.001123161 0.000261213 7 1 0.000070531 -0.000054199 -0.000026898 8 1 -0.000068905 0.000038609 -0.000000046 9 1 -0.000068905 0.000038609 0.000000046 10 1 0.000010594 -0.000140531 0.000023947 11 1 0.000070531 -0.000054199 0.000026898 12 1 0.000010594 -0.000140531 -0.000023947 13 1 0.000059374 0.000284384 0.001060832 14 1 0.000047281 0.000039235 0.000904875 15 1 0.000047281 0.000039235 -0.000904875 16 1 0.000059374 0.000284384 -0.001060832 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754876 RMS 0.001875519 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.52055 # 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 0.202441 1.204186 0.796442 2 6 0 -0.427738 -0.029394 1.396202 3 6 0 0.194409 -1.179510 1.531166 4 6 0 0.194409 -1.179510 -1.531166 5 6 0 -0.427738 -0.029394 -1.396202 6 6 0 0.202441 1.204186 -0.796442 7 1 0 -0.315689 2.088539 1.145472 8 1 0 -1.470093 0.041739 1.652236 9 1 0 -1.470093 0.041739 -1.652236 10 1 0 1.229757 1.281392 -1.130861 11 1 0 -0.315689 2.088539 -1.145472 12 1 0 1.229757 1.281392 1.130861 13 1 0 -0.303820 -2.055329 1.901126 14 1 0 1.227632 -1.300167 1.264039 15 1 0 1.227632 -1.300167 -1.264039 16 1 0 -0.303820 -2.055329 -1.901126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509489 0.000000 3 C 2.494371 1.314553 0.000000 4 C 3.331640 3.206137 3.062333 0.000000 5 C 2.593555 2.792403 3.206137 1.314553 0.000000 6 C 1.592884 2.593555 3.331640 2.494371 1.509489 7 H 1.082756 2.135663 3.330030 4.254966 3.310332 8 H 2.209307 1.075694 2.068012 3.794214 3.222504 9 H 3.185071 3.222504 3.794214 2.068012 1.075694 10 H 2.185369 3.294161 3.770195 2.699672 2.129755 11 H 2.195807 3.310332 4.254966 3.330030 2.135663 12 H 1.083133 2.129755 2.699672 3.770195 3.294161 13 H 3.478658 2.091582 1.073388 3.577138 3.871968 14 H 2.746169 2.091072 1.073995 2.982495 3.381123 15 H 3.401232 3.381123 2.982495 1.073995 2.091072 16 H 4.261174 3.871968 3.577138 1.073388 2.091582 6 7 8 9 10 6 C 0.000000 7 H 2.195807 0.000000 8 H 3.185071 2.403924 0.000000 9 H 2.209307 3.653657 3.304472 0.000000 10 H 1.083133 2.867330 4.070818 3.016250 0.000000 11 H 1.082756 2.290944 3.653657 2.403924 1.743589 12 H 2.185369 1.743589 3.016250 4.070818 2.261722 13 H 4.261174 4.212219 2.412433 4.287687 4.762196 14 H 3.401232 3.725483 3.037948 4.193219 3.521362 15 H 2.746169 4.435189 4.193219 3.037948 2.584992 16 H 3.478658 5.143300 4.287687 2.412433 3.752182 11 12 13 14 15 11 H 0.000000 12 H 2.867330 0.000000 13 H 5.143300 3.752182 0.000000 14 H 4.435189 2.584992 1.822497 0.000000 15 H 3.725483 3.521362 3.596370 2.528077 0.000000 16 H 4.212219 4.762196 3.802251 3.596370 1.822497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6216437 3.2268828 2.1807203 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2252411706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673209013 A.U. after 9 cycles Convg = 0.8905D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-03 1.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 5.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-08 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 3.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-15 9.24D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 0.000132027 -0.001047421 -0.000182119 2 6 -0.000427735 -0.000249687 0.001371006 3 6 0.000192704 0.001159659 0.007683233 4 6 0.000192704 0.001159659 -0.007683233 5 6 -0.000427735 -0.000249687 -0.001371006 6 6 0.000132027 -0.001047421 0.000182119 7 1 0.000072661 -0.000049489 -0.000020458 8 1 -0.000070231 0.000008710 -0.000060385 9 1 -0.000070231 0.000008710 0.000060385 10 1 0.000014105 -0.000137415 0.000020486 11 1 0.000072661 -0.000049489 0.000020458 12 1 0.000014105 -0.000137415 -0.000020486 13 1 0.000039296 0.000243219 0.000889878 14 1 0.000047174 0.000072424 0.000853186 15 1 0.000047174 0.000072424 -0.000853186 16 1 0.000039296 0.000243219 -0.000889878 ------------------------------------------------------------------- Cartesian Forces: Max 0.007683233 RMS 0.001649633 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.81122 # 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 0.202978 1.200495 0.795850 2 6 0 -0.429582 -0.029800 1.400523 3 6 0 0.195357 -1.175708 1.557688 4 6 0 0.195357 -1.175708 -1.557688 5 6 0 -0.429582 -0.029800 -1.400523 6 6 0 0.202978 1.200495 -0.795850 7 1 0 -0.312526 2.086568 1.144693 8 1 0 -1.473930 0.041941 1.648341 9 1 0 -1.473930 0.041941 -1.648341 10 1 0 1.230516 1.275468 -1.130138 11 1 0 -0.312526 2.086568 -1.144693 12 1 0 1.230516 1.275468 1.130138 13 1 0 -0.302993 -2.047248 1.937414 14 1 0 1.230983 -1.297045 1.299565 15 1 0 1.230983 -1.297045 -1.299565 16 1 0 -0.302993 -2.047248 -1.937414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509764 0.000000 3 C 2.495354 1.314669 0.000000 4 C 3.344478 3.233368 3.115375 0.000000 5 C 2.595730 2.801046 3.233368 1.314669 0.000000 6 C 1.591700 2.595730 3.344478 2.495354 1.509764 7 H 1.082849 2.134986 3.327304 4.266526 3.312226 8 H 2.209301 1.075743 2.068190 3.814159 3.223567 9 H 3.182505 3.223567 3.814159 2.068190 1.075743 10 H 2.184235 3.296043 3.782092 2.694924 2.129028 11 H 2.194670 3.312226 4.266526 3.327304 2.134986 12 H 1.083146 2.129028 2.694924 3.782092 3.296043 13 H 3.479513 2.091501 1.073372 3.636437 3.902301 14 H 2.747404 2.091311 1.074184 3.041568 3.413776 15 H 3.418371 3.413776 3.041568 1.074184 2.091311 16 H 4.274877 3.902301 3.636437 1.073372 2.091501 6 7 8 9 10 6 C 0.000000 7 H 2.194670 0.000000 8 H 3.182505 2.404791 0.000000 9 H 2.209301 3.651081 3.296682 0.000000 10 H 1.083146 2.865958 4.068853 3.017309 0.000000 11 H 1.082849 2.289385 3.651081 2.404791 1.743294 12 H 2.184235 1.743294 3.017309 4.068853 2.260275 13 H 4.274877 4.209149 2.412337 4.312012 4.775141 14 H 3.418371 3.722263 3.038270 4.218956 3.538542 15 H 2.747404 4.450354 4.218956 3.038270 2.578086 16 H 3.479513 5.156347 4.312012 2.412337 3.747505 11 12 13 14 15 11 H 0.000000 12 H 2.865958 0.000000 13 H 5.156347 3.747505 0.000000 14 H 4.450354 2.578086 1.822839 0.000000 15 H 3.722263 3.538542 3.659771 2.599130 0.000000 16 H 4.209149 4.775141 3.874829 3.659771 1.822839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6414841 3.1710923 2.1610691 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7931288917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674225541 A.U. after 9 cycles Convg = 0.8964D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-03 1.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 5.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-08 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 3.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-13 1.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-15 9.00D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165307 -0.000962629 -0.000131098 2 6 -0.000406712 -0.000301579 0.001068980 3 6 0.000156666 0.001154392 0.006755420 4 6 0.000156666 0.001154392 -0.006755420 5 6 -0.000406712 -0.000301579 -0.001068980 6 6 0.000165307 -0.000962629 0.000131098 7 1 0.000072613 -0.000045548 -0.000014957 8 1 -0.000064838 -0.000019831 -0.000118112 9 1 -0.000064838 -0.000019831 0.000118112 10 1 0.000016365 -0.000132338 0.000016484 11 1 0.000072613 -0.000045548 0.000014957 12 1 0.000016365 -0.000132338 -0.000016484 13 1 0.000021435 0.000206982 0.000747397 14 1 0.000039163 0.000100551 0.000807240 15 1 0.000039163 0.000100551 -0.000807240 16 1 0.000021435 0.000206982 -0.000747397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755420 RMS 0.001453049 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.10187 # 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 0.203714 1.196686 0.795354 2 6 0 -0.431577 -0.030435 1.404135 3 6 0 0.196259 -1.171531 1.584071 4 6 0 0.196259 -1.171531 -1.584071 5 6 0 -0.431577 -0.030435 -1.404135 6 6 0 0.203714 1.196686 -0.795354 7 1 0 -0.309020 2.084527 1.144073 8 1 0 -1.478472 0.041030 1.641302 9 1 0 -1.478472 0.041030 -1.641302 10 1 0 1.231486 1.269077 -1.129520 11 1 0 -0.309020 2.084527 -1.144073 12 1 0 1.231486 1.269077 1.129520 13 1 0 -0.302594 -2.039270 1.971723 14 1 0 1.234907 -1.292491 1.337461 15 1 0 1.234907 -1.292491 -1.337461 16 1 0 -0.302594 -2.039270 -1.971723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509979 0.000000 3 C 2.496114 1.314784 0.000000 4 C 3.357108 3.259701 3.168142 0.000000 5 C 2.597532 2.808270 3.259701 1.314784 0.000000 6 C 1.590708 2.597532 3.357108 2.496114 1.509979 7 H 1.082942 2.134413 3.324278 4.277849 3.313827 8 H 2.209280 1.075799 2.068406 3.831195 3.221146 9 H 3.178456 3.221146 3.831195 2.068406 1.075799 10 H 2.183277 3.297563 3.793658 2.689773 2.128362 11 H 2.193749 3.313827 4.277849 3.324278 2.134413 12 H 1.083155 2.128362 2.689773 3.793658 3.297563 13 H 3.480172 2.091461 1.073358 3.693981 3.930454 14 H 2.748316 2.091506 1.074354 3.103026 3.447652 15 H 3.436315 3.447652 3.103026 1.074354 2.091506 16 H 4.287712 3.930454 3.693981 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193749 0.000000 8 H 3.178456 2.406394 0.000000 9 H 2.209280 3.647165 3.282603 0.000000 10 H 1.083155 2.864847 4.065640 3.018923 0.000000 11 H 1.082942 2.288147 3.647165 2.406394 1.743081 12 H 2.183277 1.743081 3.018923 4.065640 2.259041 13 H 4.287712 4.206036 2.412367 4.331776 4.787094 14 H 3.436315 3.718247 3.038589 4.244258 3.556352 15 H 2.748316 4.466092 4.244258 3.038589 2.569996 16 H 3.480172 5.168552 4.331776 2.412367 3.742708 11 12 13 14 15 11 H 0.000000 12 H 2.864847 0.000000 13 H 5.168552 3.742708 0.000000 14 H 4.466092 2.569996 1.823149 0.000000 15 H 3.718247 3.556352 3.724551 2.674922 0.000000 16 H 4.206036 4.787094 3.943446 3.724551 1.823149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6624531 3.1175670 2.1423807 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3865244870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675126914 A.U. after 10 cycles Convg = 0.5169D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-03 1.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 5.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-10 3.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-13 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-15 8.71D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195494 -0.000875693 -0.000098416 2 6 -0.000383514 -0.000356232 0.000774194 3 6 0.000121937 0.001146562 0.005958530 4 6 0.000121937 0.001146562 -0.005958530 5 6 -0.000383514 -0.000356232 -0.000774194 6 6 0.000195494 -0.000875693 0.000098416 7 1 0.000070941 -0.000042191 -0.000010288 8 1 -0.000051440 -0.000046842 -0.000170767 9 1 -0.000051440 -0.000046842 0.000170767 10 1 0.000017641 -0.000125926 0.000012264 11 1 0.000070941 -0.000042191 0.000010288 12 1 0.000017641 -0.000125926 -0.000012264 13 1 0.000006287 0.000175375 0.000629258 14 1 0.000022653 0.000124947 0.000766867 15 1 0.000022653 0.000124947 -0.000766867 16 1 0.000006287 0.000175375 -0.000629258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958530 RMS 0.001284683 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.39251 # 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 0.204664 1.192814 0.794922 2 6 0 -0.433694 -0.031343 1.406844 3 6 0 0.197081 -1.166987 1.610242 4 6 0 0.197081 -1.166987 -1.610242 5 6 0 -0.433694 -0.031343 -1.406844 6 6 0 0.204664 1.192814 -0.794922 7 1 0 -0.305241 2.082403 1.143626 8 1 0 -1.483635 0.038867 1.630841 9 1 0 -1.483635 0.038867 -1.630841 10 1 0 1.232654 1.262306 -1.129052 11 1 0 -0.305241 2.082403 -1.143626 12 1 0 1.232654 1.262306 1.129052 13 1 0 -0.302668 -2.031437 2.004006 14 1 0 1.239296 -1.286463 1.377700 15 1 0 1.239296 -1.286463 -1.377700 16 1 0 -0.302668 -2.031437 -2.004006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.496691 1.314891 0.000000 4 C 3.369501 3.284871 3.220485 0.000000 5 C 2.598815 2.813688 3.284871 1.314891 0.000000 6 C 1.589845 2.598815 3.369501 2.496691 1.510136 7 H 1.083035 2.133941 3.320933 4.288899 3.315014 8 H 2.209233 1.075863 2.068651 3.844934 3.214784 9 H 3.172740 3.214784 3.844934 2.068651 1.075863 10 H 2.182492 3.298638 3.804946 2.684292 2.127772 11 H 2.193020 3.315014 4.288899 3.320933 2.133941 12 H 1.083160 2.127772 2.684292 3.804946 3.298638 13 H 3.480670 2.091446 1.073346 3.749642 3.956190 14 H 2.748983 2.091667 1.074505 3.166747 3.482514 15 H 3.455078 3.482514 3.166747 1.074505 2.091667 16 H 4.299672 3.956190 3.749642 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193020 0.000000 8 H 3.172740 2.408741 0.000000 9 H 2.209233 3.641747 3.261682 0.000000 10 H 1.083160 2.864043 4.061040 3.021064 0.000000 11 H 1.083035 2.287251 3.641747 2.408741 1.742955 12 H 2.182492 1.742955 3.021064 4.061040 2.258104 13 H 4.299672 4.202849 2.412486 4.346602 4.798126 14 H 3.455078 3.713440 3.038903 4.268743 3.574922 15 H 2.748983 4.482402 4.268743 3.038903 2.560877 16 H 3.480670 5.179891 4.346602 2.412486 3.737847 11 12 13 14 15 11 H 0.000000 12 H 2.864043 0.000000 13 H 5.179891 3.737847 0.000000 14 H 4.482402 2.560877 1.823431 0.000000 15 H 3.713440 3.574922 3.790590 2.755400 0.000000 16 H 4.202849 4.798126 4.008011 3.790590 1.823431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6844553 3.0666213 2.1247744 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0092538166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675931980 A.U. after 10 cycles Convg = 0.4934D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 5.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 4.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 3.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-13 1.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-15 8.37D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220583 -0.000791939 -0.000077901 2 6 -0.000357850 -0.000410366 0.000506889 3 6 0.000088562 0.001137460 0.005279883 4 6 0.000088562 0.001137460 -0.005279883 5 6 -0.000357850 -0.000410366 -0.000506889 6 6 0.000220583 -0.000791939 0.000077901 7 1 0.000068030 -0.000039325 -0.000006468 8 1 -0.000029594 -0.000071797 -0.000216016 9 1 -0.000029594 -0.000071797 0.000216016 10 1 0.000018100 -0.000118658 0.000008134 11 1 0.000068030 -0.000039325 0.000006468 12 1 0.000018100 -0.000118658 -0.000008134 13 1 -0.000005606 0.000148418 0.000532126 14 1 -0.000002225 0.000146207 0.000730963 15 1 -0.000002225 0.000146207 -0.000730963 16 1 -0.000005606 0.000148418 -0.000532126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279883 RMS 0.001142884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.68313 # 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 0.205831 1.188926 0.794529 2 6 0 -0.435885 -0.032553 1.408541 3 6 0 0.197786 -1.162091 1.636123 4 6 0 0.197786 -1.162091 -1.636123 5 6 0 -0.435885 -0.032553 -1.408541 6 6 0 0.205831 1.188926 -0.794529 7 1 0 -0.301273 2.080183 1.143350 8 1 0 -1.489260 0.035366 1.616913 9 1 0 -1.489260 0.035366 -1.616913 10 1 0 1.233996 1.255267 -1.128763 11 1 0 -0.301273 2.080183 -1.143350 12 1 0 1.233996 1.255267 1.128763 13 1 0 -0.303228 -2.023785 2.034270 14 1 0 1.243985 -1.278953 1.420122 15 1 0 1.243985 -1.278953 -1.420122 16 1 0 -0.303228 -2.023785 -2.034270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510239 0.000000 3 C 2.497124 1.314986 0.000000 4 C 3.381630 3.308682 3.272247 0.000000 5 C 2.599487 2.817083 3.308682 1.314986 0.000000 6 C 1.589059 2.599487 3.381630 2.497124 1.510239 7 H 1.083129 2.133566 3.317262 4.299636 3.315709 8 H 2.209151 1.075932 2.068912 3.855162 3.204308 9 H 3.165294 3.204308 3.855162 2.068912 1.075932 10 H 2.181875 3.299227 3.816012 2.678576 2.127266 11 H 2.192457 3.315709 4.299636 3.317262 2.133566 12 H 1.083161 2.127266 2.678576 3.816012 3.299227 13 H 3.481036 2.091444 1.073337 3.803330 3.979391 14 H 2.749465 2.091796 1.074637 3.232464 3.518070 15 H 3.474604 3.518070 3.232464 1.074637 2.091796 16 H 4.310773 3.979391 3.803330 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192457 0.000000 8 H 3.165294 2.411815 0.000000 9 H 2.209151 3.634782 3.233827 0.000000 10 H 1.083161 2.863570 4.054999 3.023669 0.000000 11 H 1.083129 2.286699 3.634782 2.411815 1.742915 12 H 2.181875 1.742915 3.023669 4.054999 2.257526 13 H 4.310773 4.199559 2.412667 4.356365 4.808329 14 H 3.474604 3.707859 3.039208 4.292044 3.594327 15 H 2.749465 4.499223 4.292044 3.039208 2.550934 16 H 3.481036 5.190359 4.356365 2.412667 3.732986 11 12 13 14 15 11 H 0.000000 12 H 2.863570 0.000000 13 H 5.190359 3.732986 0.000000 14 H 4.499223 2.550934 1.823684 0.000000 15 H 3.707859 3.594327 3.857651 2.840244 0.000000 16 H 4.199559 4.808329 4.068541 3.857651 1.823684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7074398 3.0184347 2.1083027 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6637156217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676657517 A.U. after 10 cycles Convg = 0.3843D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-03 1.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 5.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-08 4.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-10 3.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-13 1.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-15 8.00D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239011 -0.000714872 -0.000065436 2 6 -0.000329140 -0.000460852 0.000280194 3 6 0.000056515 0.001126934 0.004706356 4 6 0.000056515 0.001126934 -0.004706356 5 6 -0.000329140 -0.000460852 -0.000280194 6 6 0.000239011 -0.000714872 0.000065436 7 1 0.000064105 -0.000036899 -0.000003504 8 1 -0.000000264 -0.000093916 -0.000251718 9 1 -0.000000264 -0.000093916 0.000251718 10 1 0.000017877 -0.000110836 0.000004311 11 1 0.000064105 -0.000036899 0.000003504 12 1 0.000017877 -0.000110836 -0.000004311 13 1 -0.000013983 0.000126175 0.000453215 14 1 -0.000034120 0.000164265 0.000697767 15 1 -0.000034120 0.000164265 -0.000697767 16 1 -0.000013983 0.000126175 -0.000453215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706356 RMS 0.001025132 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.97375 # 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 0.207197 1.185058 0.794156 2 6 0 -0.438088 -0.034081 1.409215 3 6 0 0.198334 -1.156866 1.661651 4 6 0 0.198334 -1.156866 -1.661651 5 6 0 -0.438088 -0.034081 -1.409215 6 6 0 0.207197 1.185058 -0.794156 7 1 0 -0.297220 2.077855 1.143233 8 1 0 -1.495118 0.030516 1.599733 9 1 0 -1.495118 0.030516 -1.599733 10 1 0 1.235478 1.248087 -1.128668 11 1 0 -0.297220 2.077855 -1.143233 12 1 0 1.235478 1.248087 1.128668 13 1 0 -0.304249 -2.016326 2.062624 14 1 0 1.248758 -1.270013 1.464440 15 1 0 1.248758 -1.270013 -1.464440 16 1 0 -0.304249 -2.016326 -2.062624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.497446 1.315068 0.000000 4 C 3.393475 3.331051 3.323303 0.000000 5 C 2.599526 2.818431 3.331051 1.315068 0.000000 6 C 1.588311 2.599526 3.393475 2.497446 1.510295 7 H 1.083225 2.133275 3.313269 4.310031 3.315887 8 H 2.209026 1.076003 2.069177 3.861902 3.189868 9 H 3.156192 3.189868 3.861902 2.069177 1.076003 10 H 2.181418 3.299338 3.826924 2.672740 2.126848 11 H 2.192030 3.315887 4.310031 3.313269 2.133275 12 H 1.083159 2.126848 2.672740 3.826924 3.299338 13 H 3.481300 2.091448 1.073332 3.855060 4.000110 14 H 2.749819 2.091895 1.074748 3.299794 3.553994 15 H 3.494778 3.553994 3.299794 1.074748 2.091895 16 H 4.321068 4.000110 3.855060 1.073332 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.192030 0.000000 8 H 3.156192 2.415564 0.000000 9 H 2.209026 3.626350 3.199467 0.000000 10 H 1.083159 2.863426 4.047568 3.026638 0.000000 11 H 1.083225 2.286465 3.626350 2.415564 1.742954 12 H 2.181418 1.742954 3.026638 4.047568 2.257336 13 H 4.321068 4.196147 2.412882 4.361261 4.817831 14 H 3.494778 3.701545 3.039496 4.313860 3.614583 15 H 2.749819 4.516439 4.313860 3.039496 2.540422 16 H 3.481300 5.199989 4.361261 2.412882 3.728194 11 12 13 14 15 11 H 0.000000 12 H 2.863426 0.000000 13 H 5.199989 3.728194 0.000000 14 H 4.516439 2.540422 1.823907 0.000000 15 H 3.701545 3.614583 3.925429 2.928881 0.000000 16 H 4.196147 4.817831 4.125247 3.925429 1.823907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7314107 2.9730123 2.0929309 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3503350851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677317640 A.U. after 10 cycles Convg = 0.2826D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-03 1.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 5.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-08 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-10 3.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-13 1.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-15 7.85D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249865 -0.000646318 -0.000058064 2 6 -0.000296533 -0.000504962 0.000101112 3 6 0.000025570 0.001113993 0.004223884 4 6 0.000025570 0.001113993 -0.004223884 5 6 -0.000296533 -0.000504962 -0.000101112 6 6 0.000249865 -0.000646318 0.000058064 7 1 0.000059335 -0.000034896 -0.000001372 8 1 0.000033955 -0.000112394 -0.000276285 9 1 0.000033955 -0.000112394 0.000276285 10 1 0.000017120 -0.000102632 0.000000967 11 1 0.000059335 -0.000034896 0.000001372 12 1 0.000017120 -0.000102632 -0.000000967 13 1 -0.000019075 0.000108514 0.000389942 14 1 -0.000070239 0.000178695 0.000665296 15 1 -0.000070239 0.000178695 -0.000665296 16 1 -0.000019075 0.000108514 -0.000389942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223884 RMS 0.000928010 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 7.26439 # 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 0.208732 1.181229 0.793788 2 6 0 -0.440230 -0.035924 1.408950 3 6 0 0.198691 -1.151342 1.686802 4 6 0 0.198691 -1.151342 -1.686802 5 6 0 -0.440230 -0.035924 -1.408950 6 6 0 0.208732 1.181229 -0.793788 7 1 0 -0.293187 2.075401 1.143248 8 1 0 -1.500947 0.024377 1.579748 9 1 0 -1.500947 0.024377 -1.579748 10 1 0 1.237058 1.240894 -1.128765 11 1 0 -0.293187 2.075401 -1.143248 12 1 0 1.237058 1.240894 1.128765 13 1 0 -0.305680 -2.009044 2.089285 14 1 0 1.253377 -1.259750 1.510283 15 1 0 1.253377 -1.259750 -1.510283 16 1 0 -0.305680 -2.009044 -2.089285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497692 1.315135 0.000000 4 C 3.405044 3.352024 3.373605 0.000000 5 C 2.598975 2.817901 3.352024 1.315135 0.000000 6 C 1.587576 2.598975 3.405044 2.497692 1.510311 7 H 1.083323 2.133053 3.308968 4.320070 3.315574 8 H 2.208856 1.076072 2.069432 3.865416 3.171920 9 H 3.145630 3.171920 3.865416 2.069432 1.076072 10 H 2.181106 3.299023 3.837762 2.666909 2.126514 11 H 2.191706 3.315574 4.320070 3.308968 2.133053 12 H 1.083154 2.126514 2.666909 3.837762 3.299023 13 H 3.481491 2.091450 1.073329 3.904981 4.018577 14 H 2.750096 2.091966 1.074836 3.368304 3.589983 15 H 3.515452 3.589983 3.368304 1.074836 2.091966 16 H 4.330656 4.018577 3.904981 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191706 0.000000 8 H 3.145630 2.419901 0.000000 9 H 2.208856 3.616641 3.159496 0.000000 10 H 1.083154 2.863581 4.038889 3.029847 0.000000 11 H 1.083323 2.286496 3.616641 2.419901 1.743061 12 H 2.181106 1.743061 3.029847 4.038889 2.257530 13 H 4.330656 4.192593 2.413109 4.361797 4.826798 14 H 3.515452 3.694564 3.039754 4.334002 3.635665 15 H 2.750096 4.533908 4.334002 3.039754 2.529632 16 H 3.481491 5.208850 4.361797 2.413109 3.723538 11 12 13 14 15 11 H 0.000000 12 H 2.863581 0.000000 13 H 5.208850 3.723538 0.000000 14 H 4.533908 2.529632 1.824101 0.000000 15 H 3.694564 3.635665 3.993619 3.020566 0.000000 16 H 4.192593 4.826798 4.178570 3.993619 1.824101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7564290 2.9301749 2.0785348 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0673487296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.677923423 A.U. after 10 cycles Convg = 0.2539D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 5.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-08 4.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-10 3.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-13 1.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-15 7.66D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253036 -0.000586821 -0.000053632 2 6 -0.000259371 -0.000540770 -0.000028633 3 6 -0.000004479 0.001097640 0.003817570 4 6 -0.000004479 0.001097640 -0.003817570 5 6 -0.000259371 -0.000540770 0.000028633 6 6 0.000253036 -0.000586821 0.000053632 7 1 0.000053901 -0.000033286 -0.000000004 8 1 0.000069503 -0.000126623 -0.000288939 9 1 0.000069503 -0.000126623 0.000288939 10 1 0.000015993 -0.000094167 -0.000001778 11 1 0.000053901 -0.000033286 0.000000004 12 1 0.000015993 -0.000094167 0.000001778 13 1 -0.000021553 0.000094978 0.000339861 14 1 -0.000107030 0.000189048 0.000631758 15 1 -0.000107030 0.000189048 -0.000631758 16 1 -0.000021553 0.000094978 -0.000339861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817570 RMS 0.000847527 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.55503 # 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 0.210397 1.177445 0.793419 2 6 0 -0.442240 -0.038066 1.407905 3 6 0 0.198829 -1.145550 1.711597 4 6 0 0.198829 -1.145550 -1.711597 5 6 0 -0.442240 -0.038066 -1.407905 6 6 0 0.210397 1.177445 -0.793419 7 1 0 -0.289274 2.072807 1.143361 8 1 0 -1.506488 0.017065 1.557562 9 1 0 -1.506488 0.017065 -1.557562 10 1 0 1.238692 1.233804 -1.129037 11 1 0 -0.289274 2.072807 -1.143361 12 1 0 1.238692 1.233804 1.129037 13 1 0 -0.307454 -2.001893 2.114570 14 1 0 1.257616 -1.248311 1.557250 15 1 0 1.257616 -1.248311 -1.557250 16 1 0 -0.307454 -2.001893 -2.114570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.497898 1.315187 0.000000 4 C 3.416364 3.371763 3.423194 0.000000 5 C 2.597928 2.815810 3.371763 1.315187 0.000000 6 C 1.586838 2.597928 3.416364 2.497898 1.510297 7 H 1.083422 2.132878 3.304385 4.329763 3.314837 8 H 2.208640 1.076133 2.069664 3.866159 3.151136 9 H 3.133894 3.151136 3.866159 2.069664 1.076133 10 H 2.180918 3.298372 3.848615 2.661205 2.126254 11 H 2.191451 3.314837 4.329763 3.304385 2.132878 12 H 1.083147 2.126254 2.661205 3.848615 3.298372 13 H 3.481638 2.091448 1.073328 3.953378 4.035172 14 H 2.750345 2.092010 1.074901 3.437579 3.625789 15 H 3.536468 3.625789 3.437579 1.074901 2.092010 16 H 4.339673 4.035172 3.953378 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191451 0.000000 8 H 3.133894 2.424716 0.000000 9 H 2.208640 3.605922 3.115125 0.000000 10 H 1.083147 2.863983 4.029179 3.033167 0.000000 11 H 1.083422 2.286721 3.605922 2.424716 1.743219 12 H 2.180918 1.743219 3.033167 4.029179 2.258073 13 H 4.339673 4.188885 2.413324 4.358719 4.835420 14 H 3.536468 3.687004 3.039975 4.352414 3.657511 15 H 2.750345 4.551483 4.352414 3.039975 2.518852 16 H 3.481638 5.217051 4.358719 2.413324 3.719083 11 12 13 14 15 11 H 0.000000 12 H 2.863983 0.000000 13 H 5.217051 3.719083 0.000000 14 H 4.551483 2.518852 1.824263 0.000000 15 H 3.687004 3.657511 4.061969 3.114500 0.000000 16 H 4.188885 4.835420 4.229139 4.061969 1.824263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7826075 2.8895891 2.0649190 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8110757247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678482915 A.U. after 10 cycles Convg = 0.2630D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 5.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-08 4.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 3.13D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-13 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-15 7.50D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249128 -0.000536051 -0.000050619 2 6 -0.000217671 -0.000567250 -0.000111325 3 6 -0.000033586 0.001077255 0.003472418 4 6 -0.000033586 0.001077255 -0.003472418 5 6 -0.000217671 -0.000567250 0.000111325 6 6 0.000249128 -0.000536051 0.000050619 7 1 0.000048025 -0.000032011 0.000000709 8 1 0.000102827 -0.000136341 -0.000289864 9 1 0.000102827 -0.000136341 0.000289864 10 1 0.000014649 -0.000085572 -0.000003856 11 1 0.000048025 -0.000032011 -0.000000709 12 1 0.000014649 -0.000085572 0.000003856 13 1 -0.000022283 0.000084863 0.000300640 14 1 -0.000141090 0.000195108 0.000595869 15 1 -0.000141090 0.000195108 -0.000595869 16 1 -0.000022283 0.000084863 -0.000300640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472418 RMS 0.000779637 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 7.84570 # 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 0.212148 1.173695 0.793044 2 6 0 -0.444058 -0.040482 1.406285 3 6 0 0.198732 -1.139514 1.736095 4 6 0 0.198732 -1.139514 -1.736095 5 6 0 -0.444058 -0.040482 -1.406285 6 6 0 0.212148 1.173695 -0.793044 7 1 0 -0.285563 2.070056 1.143532 8 1 0 -1.511518 0.008736 1.533857 9 1 0 -1.511518 0.008736 -1.533857 10 1 0 1.240342 1.226908 -1.129456 11 1 0 -0.285563 2.070056 -1.143532 12 1 0 1.240342 1.226908 1.129456 13 1 0 -0.309504 -1.994803 2.138849 14 1 0 1.261287 -1.235863 1.604954 15 1 0 1.261287 -1.235863 -1.604954 16 1 0 -0.309504 -1.994803 -2.138849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510264 0.000000 3 C 2.498091 1.315228 0.000000 4 C 3.427486 3.390517 3.472190 0.000000 5 C 2.596514 2.812571 3.390517 1.315228 0.000000 6 C 1.586089 2.596514 3.427486 2.498091 1.510264 7 H 1.083523 2.132729 3.299548 4.339140 3.313769 8 H 2.208383 1.076183 2.069864 3.864714 3.128311 9 H 3.121317 3.128311 3.864714 2.069864 1.076183 10 H 2.180831 3.297494 3.859571 2.655733 2.126057 11 H 2.191234 3.313769 4.339140 3.299548 2.132729 12 H 1.083138 2.126057 2.655733 3.859571 3.297494 13 H 3.481766 2.091441 1.073329 4.000627 4.050365 14 H 2.750610 2.092033 1.074943 3.507266 3.661243 15 H 3.557676 3.661243 3.507266 1.074943 2.092033 16 H 4.348276 4.050365 4.000627 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191234 0.000000 8 H 3.121317 2.429889 0.000000 9 H 2.208383 3.594498 3.067713 0.000000 10 H 1.083138 2.864570 4.018696 3.036482 0.000000 11 H 1.083523 2.287064 3.594498 2.429889 1.743412 12 H 2.180831 1.743412 3.036482 4.018696 2.258912 13 H 4.348276 4.185011 2.413509 4.352904 4.843890 14 H 3.557676 3.678961 3.040153 4.369166 3.680038 15 H 2.750610 4.569029 4.369166 3.040153 2.508342 16 H 3.481766 5.224718 4.352904 2.413509 3.714879 11 12 13 14 15 11 H 0.000000 12 H 2.864570 0.000000 13 H 5.224718 3.714879 0.000000 14 H 4.569029 2.508342 1.824395 0.000000 15 H 3.678961 3.680038 4.130307 3.209909 0.000000 16 H 4.185011 4.843890 4.277698 4.130307 1.824395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8100976 2.8508247 2.0518476 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5765374994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679001529 A.U. after 10 cycles Convg = 0.2728D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 5.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-08 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-10 3.21D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-13 1.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-15 7.92D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239238 -0.000493171 -0.000048007 2 6 -0.000172352 -0.000584130 -0.000151932 3 6 -0.000061354 0.001052602 0.003174312 4 6 -0.000061354 0.001052602 -0.003174312 5 6 -0.000172352 -0.000584130 0.000151932 6 6 0.000239238 -0.000493171 0.000048007 7 1 0.000041975 -0.000030995 0.000000894 8 1 0.000131173 -0.000141640 -0.000280145 9 1 0.000131173 -0.000141640 0.000280145 10 1 0.000013217 -0.000077014 -0.000005250 11 1 0.000041975 -0.000030995 -0.000000894 12 1 0.000013217 -0.000077014 0.000005250 13 1 -0.000022070 0.000077385 0.000270078 14 1 -0.000169827 0.000196964 0.000556995 15 1 -0.000169827 0.000196964 -0.000556995 16 1 -0.000022070 0.000077385 -0.000270078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174312 RMS 0.000720724 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.13638 # 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 0.213944 1.169955 0.792666 2 6 0 -0.445636 -0.043141 1.404317 3 6 0 0.198394 -1.133255 1.760380 4 6 0 0.198394 -1.133255 -1.760380 5 6 0 -0.445636 -0.043141 -1.404317 6 6 0 0.213944 1.169955 -0.792666 7 1 0 -0.282111 2.067134 1.143723 8 1 0 -1.515870 -0.000441 1.509317 9 1 0 -1.515870 -0.000441 -1.509317 10 1 0 1.241977 1.220268 -1.129988 11 1 0 -0.282111 2.067134 -1.143723 12 1 0 1.241977 1.220268 1.129988 13 1 0 -0.311765 -1.987694 2.162511 14 1 0 1.264251 -1.222571 1.653043 15 1 0 1.264251 -1.222571 -1.653043 16 1 0 -0.311765 -1.987694 -2.162511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510220 0.000000 3 C 2.498297 1.315258 0.000000 4 C 3.438467 3.408582 3.520760 0.000000 5 C 2.594876 2.808634 3.408582 1.315258 0.000000 6 C 1.585332 2.594876 3.438467 2.498297 1.510220 7 H 1.083625 2.132583 3.294487 4.348240 3.312478 8 H 2.208092 1.076219 2.070024 3.861720 3.104269 9 H 3.108248 3.104269 3.861720 2.070024 1.076219 10 H 2.180821 3.296504 3.870705 2.650571 2.125910 11 H 2.191028 3.312478 4.348240 3.294487 2.132583 12 H 1.083129 2.125910 2.650571 3.870705 3.296504 13 H 3.481894 2.091427 1.073330 4.047147 4.064661 14 H 2.750922 2.092041 1.074966 3.577078 3.696244 15 H 3.578941 3.696244 3.577078 1.074966 2.092041 16 H 4.356625 4.064661 4.047147 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191028 0.000000 8 H 3.108248 2.435300 0.000000 9 H 2.208092 3.582687 3.018634 0.000000 10 H 1.083129 2.865272 4.007715 3.039694 0.000000 11 H 1.083625 2.287445 3.582687 2.435300 1.743621 12 H 2.180821 1.743621 3.039694 4.007715 2.259976 13 H 4.356625 4.180962 2.413650 4.345269 4.852389 14 H 3.578941 3.670532 3.040285 4.384427 3.703136 15 H 2.750922 4.586425 4.384427 3.040285 2.498308 16 H 3.481894 5.231987 4.345269 2.413650 3.710961 11 12 13 14 15 11 H 0.000000 12 H 2.865272 0.000000 13 H 5.231987 3.710961 0.000000 14 H 4.586425 2.498308 1.824499 0.000000 15 H 3.670532 3.703136 4.198535 3.306087 0.000000 16 H 4.180962 4.852389 4.325022 4.198535 1.824499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8390736 2.8134180 2.0390761 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3581612800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679482650 A.U. after 10 cycles Convg = 0.2821D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-08 4.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 3.28D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-13 1.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-15 8.35D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 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 0.000224710 -0.000457089 -0.000045192 2 6 -0.000125114 -0.000591631 -0.000157056 3 6 -0.000087093 0.001023647 0.002910824 4 6 -0.000087093 0.001023646 -0.002910824 5 6 -0.000125114 -0.000591631 0.000157056 6 6 0.000224710 -0.000457089 0.000045192 7 1 0.000036022 -0.000030144 0.000000684 8 1 0.000152852 -0.000142897 -0.000261556 9 1 0.000152852 -0.000142897 0.000261556 10 1 0.000011791 -0.000068686 -0.000005990 11 1 0.000036022 -0.000030144 -0.000000684 12 1 0.000011791 -0.000068686 0.000005990 13 1 -0.000021507 0.000071832 0.000246131 14 1 -0.000191662 0.000194968 0.000515137 15 1 -0.000191662 0.000194968 -0.000515137 16 1 -0.000021507 0.000071832 -0.000246131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910824 RMS 0.000667887 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.42707 # 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 0.215749 1.166194 0.792286 2 6 0 -0.446945 -0.046008 1.402224 3 6 0 0.197817 -1.126785 1.784543 4 6 0 0.197817 -1.126785 -1.784543 5 6 0 -0.446945 -0.046008 -1.402224 6 6 0 0.215749 1.166194 -0.792286 7 1 0 -0.278949 2.064029 1.143898 8 1 0 -1.519437 -0.010297 1.484591 9 1 0 -1.519437 -0.010297 -1.484591 10 1 0 1.243572 1.213910 -1.130595 11 1 0 -0.278949 2.064029 -1.143898 12 1 0 1.243572 1.213910 1.130595 13 1 0 -0.314181 -1.980477 2.185923 14 1 0 1.266426 -1.208590 1.701203 15 1 0 1.266426 -1.208590 -1.701203 16 1 0 -0.314181 -1.980477 -2.185923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510173 0.000000 3 C 2.498529 1.315282 0.000000 4 C 3.449365 3.426264 3.569087 0.000000 5 C 2.593158 2.804449 3.426264 1.315282 0.000000 6 C 1.584571 2.593158 3.449365 2.498529 1.510173 7 H 1.083728 2.132419 3.289229 4.357106 3.311075 8 H 2.207779 1.076242 2.070140 3.857816 3.079808 9 H 3.095023 3.079808 3.857816 2.070140 1.076242 10 H 2.180863 3.295514 3.882072 2.645771 2.125800 11 H 2.190808 3.311075 4.357106 3.289229 2.132419 12 H 1.083120 2.125800 2.645771 3.882072 3.295514 13 H 3.482039 2.091407 1.073331 4.093353 4.078554 14 H 2.751299 2.092039 1.074971 3.646785 3.730750 15 H 3.600139 3.730750 3.646785 1.074971 2.092039 16 H 4.364871 4.078554 4.093353 1.073331 2.091407 6 7 8 9 10 6 C 0.000000 7 H 2.190808 0.000000 8 H 3.095023 2.440842 0.000000 9 H 2.207779 3.570797 2.969181 0.000000 10 H 1.083120 2.866023 3.996510 3.042731 0.000000 11 H 1.083728 2.287796 3.570797 2.440842 1.743832 12 H 2.180863 1.743832 3.042731 3.996510 2.261189 13 H 4.364871 4.176733 2.413736 4.336695 4.861070 14 H 3.600139 3.661804 3.040371 4.398433 3.726675 15 H 2.751299 4.603566 4.398433 3.040371 2.488900 16 H 3.482039 5.238987 4.336695 2.413736 3.707348 11 12 13 14 15 11 H 0.000000 12 H 2.866023 0.000000 13 H 5.238987 3.707348 0.000000 14 H 4.603566 2.488900 1.824578 0.000000 15 H 3.661804 3.726675 4.266600 3.402405 0.000000 16 H 4.176733 4.861070 4.371847 4.266600 1.824578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8697159 2.7769244 2.0263770 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1503811500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.679928271 A.U. after 10 cycles Convg = 0.2874D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-03 1.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 6.29D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-08 4.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-10 3.33D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-15 8.74D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206963 -0.000426595 -0.000041871 2 6 -0.000078108 -0.000590297 -0.000134225 3 6 -0.000110005 0.000990427 0.002671687 4 6 -0.000110005 0.000990426 -0.002671687 5 6 -0.000078107 -0.000590297 0.000134225 6 6 0.000206963 -0.000426595 0.000041871 7 1 0.000030407 -0.000029361 0.000000207 8 1 0.000167179 -0.000140662 -0.000236303 9 1 0.000167179 -0.000140662 0.000236303 10 1 0.000010434 -0.000060774 -0.000006145 11 1 0.000030407 -0.000029361 -0.000000207 12 1 0.000010433 -0.000060774 0.000006145 13 1 -0.000020943 0.000067627 0.000226947 14 1 -0.000205927 0.000189636 0.000470813 15 1 -0.000205927 0.000189636 -0.000470813 16 1 -0.000020943 0.000067627 -0.000226947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671687 RMS 0.000618999 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.71776 # 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 0.217535 1.162377 0.791908 2 6 0 -0.447972 -0.049049 1.400216 3 6 0 0.197017 -1.120112 1.808670 4 6 0 0.197017 -1.120112 -1.808670 5 6 0 -0.447972 -0.049049 -1.400216 6 6 0 0.217535 1.162377 -0.791908 7 1 0 -0.276084 2.060734 1.144027 8 1 0 -1.522171 -0.020669 1.460255 9 1 0 -1.522171 -0.020669 -1.460255 10 1 0 1.245114 1.207837 -1.131238 11 1 0 -0.276084 2.060734 -1.144027 12 1 0 1.245114 1.207837 1.131238 13 1 0 -0.316706 -1.973070 2.209411 14 1 0 1.267779 -1.194057 1.749153 15 1 0 1.267779 -1.194057 -1.749153 16 1 0 -0.316706 -1.973070 -2.209411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510129 0.000000 3 C 2.498795 1.315302 0.000000 4 C 3.460228 3.443855 3.617339 0.000000 5 C 2.591498 2.800433 3.443855 1.315302 0.000000 6 C 1.583817 2.591498 3.460228 2.498795 1.510129 7 H 1.083832 2.132220 3.283802 4.365778 3.309668 8 H 2.207456 1.076250 2.070211 3.853602 3.055651 9 H 3.081950 3.055651 3.853602 2.070211 1.076250 10 H 2.180936 3.294627 3.893702 2.641357 2.125712 11 H 2.190559 3.309668 4.365778 3.283802 2.132220 12 H 1.083112 2.125712 2.641357 3.893702 3.294627 13 H 3.482205 2.091383 1.073332 4.139616 4.092493 14 H 2.751747 2.092033 1.074962 3.716195 3.764754 15 H 3.621158 3.764754 3.716195 1.074962 2.092033 16 H 4.373141 4.092493 4.139616 1.073332 2.091383 6 7 8 9 10 6 C 0.000000 7 H 2.190559 0.000000 8 H 3.081950 2.446421 0.000000 9 H 2.207456 3.559109 2.920510 0.000000 10 H 1.083112 2.866759 3.985340 3.045546 0.000000 11 H 1.083832 2.288053 3.559109 2.446421 1.744030 12 H 2.180936 1.744030 3.045546 3.985340 2.262477 13 H 4.373141 4.172322 2.413763 4.327986 4.870051 14 H 3.621158 3.652856 3.040415 4.411458 3.750502 15 H 2.751747 4.620354 4.411458 3.040415 2.480207 16 H 3.482205 5.245834 4.327986 2.413763 3.704040 11 12 13 14 15 11 H 0.000000 12 H 2.866759 0.000000 13 H 5.245834 3.704040 0.000000 14 H 4.620354 2.480207 1.824635 0.000000 15 H 3.652856 3.750502 4.334477 3.498307 0.000000 16 H 4.172322 4.870051 4.418823 4.334477 1.824635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9021957 2.7409562 2.0135572 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9480802275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680339567 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-03 1.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 6.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-08 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 3.34D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-15 9.09D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187367 -0.000400422 -0.000037965 2 6 -0.000033552 -0.000580926 -0.000091459 3 6 -0.000129374 0.000953014 0.002448955 4 6 -0.000129374 0.000953014 -0.002448956 5 6 -0.000033552 -0.000580926 0.000091459 6 6 0.000187367 -0.000400422 0.000037965 7 1 0.000025316 -0.000028556 -0.000000421 8 1 0.000174269 -0.000135591 -0.000206783 9 1 0.000174269 -0.000135591 0.000206783 10 1 0.000009182 -0.000053436 -0.000005817 11 1 0.000025316 -0.000028556 0.000000421 12 1 0.000009182 -0.000053436 0.000005817 13 1 -0.000020520 0.000064339 0.000210893 14 1 -0.000212689 0.000181577 0.000424930 15 1 -0.000212689 0.000181577 -0.000424930 16 1 -0.000020520 0.000064339 -0.000210893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448956 RMS 0.000572639 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.00845 # 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 0.219276 1.158468 0.791539 2 6 0 -0.448716 -0.052231 1.398475 3 6 0 0.196010 -1.113239 1.832826 4 6 0 0.196010 -1.113239 -1.832826 5 6 0 -0.448716 -0.052231 -1.398475 6 6 0 0.219276 1.158468 -0.791539 7 1 0 -0.273503 2.057245 1.144084 8 1 0 -1.524077 -0.031413 1.436797 9 1 0 -1.524077 -0.031413 -1.436797 10 1 0 1.246595 1.202028 -1.131883 11 1 0 -0.273503 2.057245 -1.144084 12 1 0 1.246595 1.202028 1.131883 13 1 0 -0.319299 -1.965397 2.233236 14 1 0 1.268324 -1.179088 1.796651 15 1 0 1.268324 -1.179088 -1.796651 16 1 0 -0.319299 -1.965397 -2.233236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510092 0.000000 3 C 2.499094 1.315321 0.000000 4 C 3.471092 3.461605 3.665651 0.000000 5 C 2.590013 2.796950 3.461605 1.315321 0.000000 6 C 1.583078 2.590013 3.471092 2.499094 1.510092 7 H 1.083937 2.131972 3.278228 4.374289 3.308353 8 H 2.207138 1.076245 2.070239 3.849608 3.032425 9 H 3.069296 3.032425 3.849608 2.070239 1.076245 10 H 2.181017 3.293927 3.905597 2.637330 2.125633 11 H 2.190267 3.308353 4.374289 3.278228 2.131972 12 H 1.083104 2.125633 2.637330 3.905597 3.293927 13 H 3.482397 2.091358 1.073334 4.186236 4.106857 14 H 2.752257 2.092027 1.074942 3.785141 3.798271 15 H 3.641895 3.798271 3.785141 1.074942 2.092027 16 H 4.381536 4.106857 4.186236 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190267 0.000000 8 H 3.069296 2.451960 0.000000 9 H 2.207138 3.547869 2.873593 0.000000 10 H 1.083104 2.867425 3.974433 3.048110 0.000000 11 H 1.083937 2.288169 3.547869 2.451960 1.744203 12 H 2.181017 1.744203 3.048110 3.974433 2.263767 13 H 4.381536 4.167733 2.413732 4.319829 4.879409 14 H 3.641895 3.643752 3.040421 4.423782 3.774453 15 H 2.752257 4.636702 4.423782 3.040421 2.472266 16 H 3.482397 5.252622 4.319829 2.413732 3.701024 11 12 13 14 15 11 H 0.000000 12 H 2.867425 0.000000 13 H 5.252622 3.701024 0.000000 14 H 4.636702 2.472266 1.824674 0.000000 15 H 3.643752 3.774453 4.402138 3.593302 0.000000 16 H 4.167733 4.879409 4.466472 4.402138 1.824674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9366613 2.7052080 2.0004693 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7469035803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680717334 A.U. after 10 cycles Convg = 0.2832D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-03 1.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 6.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 4.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-10 3.31D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-15 9.37D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167161 -0.000377275 -0.000033553 2 6 0.000006599 -0.000564570 -0.000036868 3 6 -0.000144710 0.000911567 0.002236931 4 6 -0.000144709 0.000911567 -0.002236931 5 6 0.000006599 -0.000564570 0.000036868 6 6 0.000167161 -0.000377275 0.000033553 7 1 0.000020861 -0.000027656 -0.000001098 8 1 0.000174877 -0.000128385 -0.000175379 9 1 0.000174877 -0.000128385 0.000175379 10 1 0.000008058 -0.000046777 -0.000005134 11 1 0.000020861 -0.000027656 0.000001098 12 1 0.000008058 -0.000046777 0.000005134 13 1 -0.000020233 0.000061648 0.000196591 14 1 -0.000212614 0.000171448 0.000378632 15 1 -0.000212614 0.000171448 -0.000378632 16 1 -0.000020233 0.000061649 -0.000196591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236931 RMS 0.000527945 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.29914 # 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 0.220959 1.154435 0.791182 2 6 0 -0.449192 -0.055525 1.397145 3 6 0 0.194823 -1.106169 1.857054 4 6 0 0.194823 -1.106169 -1.857054 5 6 0 -0.449192 -0.055525 -1.397145 6 6 0 0.220959 1.154435 -0.791182 7 1 0 -0.271179 2.053563 1.144053 8 1 0 -1.525199 -0.042402 1.414595 9 1 0 -1.525199 -0.042402 -1.414595 10 1 0 1.248014 1.196443 -1.132498 11 1 0 -0.271179 2.053563 -1.144053 12 1 0 1.248014 1.196443 1.132498 13 1 0 -0.321930 -1.957398 2.257585 14 1 0 1.268108 -1.163780 1.843487 15 1 0 1.268108 -1.163780 -1.843487 16 1 0 -0.321930 -1.957398 -2.257585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499419 1.315342 0.000000 4 C 3.481978 3.479716 3.714109 0.000000 5 C 2.588800 2.794291 3.479716 1.315342 0.000000 6 C 1.582365 2.588800 3.481978 2.499419 1.510065 7 H 1.084043 2.131665 3.272527 4.382660 3.307209 8 H 2.206837 1.076228 2.070228 3.846266 3.010622 9 H 3.057277 3.010622 3.846266 2.070228 1.076228 10 H 2.181090 3.293483 3.917736 2.633670 2.125552 11 H 2.189924 3.307209 4.382660 3.272527 2.131665 12 H 1.083099 2.125552 2.633670 3.917736 3.293483 13 H 3.482609 2.091333 1.073336 4.233425 4.121938 14 H 2.752814 2.092025 1.074916 3.853474 3.831324 15 H 3.662256 3.831324 3.853474 1.074916 2.092025 16 H 4.390127 4.121938 4.233425 1.073336 2.091333 6 7 8 9 10 6 C 0.000000 7 H 2.189924 0.000000 8 H 3.057277 2.457403 0.000000 9 H 2.206837 3.537276 2.829189 0.000000 10 H 1.083099 2.867976 3.963979 3.050414 0.000000 11 H 1.084043 2.288107 3.537276 2.457403 1.744343 12 H 2.181090 1.744343 3.050414 3.963979 2.264996 13 H 4.390127 4.162972 2.413648 4.312768 4.889182 14 H 3.662256 3.634543 3.040395 4.435667 3.798361 15 H 2.752814 4.652536 4.435667 3.040395 2.465069 16 H 3.482609 5.259423 4.312768 2.413648 3.698278 11 12 13 14 15 11 H 0.000000 12 H 2.867976 0.000000 13 H 5.259423 3.698278 0.000000 14 H 4.652536 2.465069 1.824699 0.000000 15 H 3.634543 3.798361 4.469546 3.686973 0.000000 16 H 4.162972 4.889182 4.515170 4.469546 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9732279 2.6694706 1.9870174 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5434802832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681062295 A.U. after 10 cycles Convg = 0.2756D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 6.68D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-08 4.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.82D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-13 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-15 9.58D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147390 -0.000355881 -0.000028815 2 6 0.000040917 -0.000542547 0.000021850 3 6 -0.000155828 0.000866410 0.002031941 4 6 -0.000155828 0.000866410 -0.002031941 5 6 0.000040918 -0.000542547 -0.000021850 6 6 0.000147389 -0.000355881 0.000028815 7 1 0.000017081 -0.000026611 -0.000001741 8 1 0.000170245 -0.000119756 -0.000144251 9 1 0.000170245 -0.000119756 0.000144251 10 1 0.000007066 -0.000040841 -0.000004234 11 1 0.000017081 -0.000026611 0.000001741 12 1 0.000007066 -0.000040841 0.000004234 13 1 -0.000019996 0.000059312 0.000182951 14 1 -0.000206876 0.000159915 0.000333132 15 1 -0.000206876 0.000159915 -0.000333132 16 1 -0.000019996 0.000059312 -0.000182951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031941 RMS 0.000484469 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.58983 # 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 0.222574 1.150250 0.790843 2 6 0 -0.449422 -0.058903 1.396329 3 6 0 0.193479 -1.098902 1.881374 4 6 0 0.193479 -1.098902 -1.881374 5 6 0 -0.449422 -0.058903 -1.396329 6 6 0 0.222574 1.150250 -0.790843 7 1 0 -0.269073 2.049692 1.143922 8 1 0 -1.525608 -0.053541 1.393903 9 1 0 -1.525608 -0.053541 -1.393903 10 1 0 1.249374 1.191039 -1.133059 11 1 0 -0.269073 2.049692 -1.143922 12 1 0 1.249374 1.191039 1.133059 13 1 0 -0.324576 -1.949030 2.282566 14 1 0 1.267202 -1.148204 1.889498 15 1 0 1.267202 -1.148204 -1.889498 16 1 0 -0.324576 -1.949030 -2.282566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499758 1.315366 0.000000 4 C 3.492889 3.498322 3.762747 0.000000 5 C 2.587924 2.792658 3.498322 1.315366 0.000000 6 C 1.581686 2.587924 3.492889 2.499758 1.510048 7 H 1.084148 2.131292 3.266716 4.390901 3.306293 8 H 2.206567 1.076202 2.070186 3.843889 2.990585 9 H 3.046042 2.990585 3.843889 2.070186 1.076202 10 H 2.181142 3.293337 3.930082 2.630345 2.125459 11 H 2.189527 3.306293 4.390901 3.266716 2.131292 12 H 1.083095 2.125459 2.630345 3.930082 3.293337 13 H 3.482836 2.091311 1.073338 4.281296 4.137927 14 H 2.753394 2.092030 1.074885 3.921069 3.863940 15 H 3.682168 3.863940 3.921069 1.074885 2.092030 16 H 4.398949 4.137927 4.281296 1.073338 2.091311 6 7 8 9 10 6 C 0.000000 7 H 2.189527 0.000000 8 H 3.046042 2.462714 0.000000 9 H 2.206567 3.527467 2.787806 0.000000 10 H 1.083095 2.868381 3.954117 3.052466 0.000000 11 H 1.084148 2.287844 3.527467 2.462714 1.744444 12 H 2.181142 1.744444 3.052466 3.954117 2.266117 13 H 4.398949 4.158048 2.413520 4.307178 4.899372 14 H 3.682168 3.625267 3.040344 4.447336 3.822070 15 H 2.753394 4.667795 4.447336 3.040344 2.458571 16 H 3.482836 5.266277 4.307178 2.413520 3.695770 11 12 13 14 15 11 H 0.000000 12 H 2.868381 0.000000 13 H 5.266277 3.695770 0.000000 14 H 4.667795 2.458571 1.824714 0.000000 15 H 3.625267 3.822070 4.536651 3.778996 0.000000 16 H 4.158048 4.899372 4.565133 4.536651 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0119732 2.6336358 1.9731582 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3355583203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681375263 A.U. after 10 cycles Convg = 0.2657D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-03 1.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-08 5.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-10 3.24D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-13 1.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-15 9.68D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128838 -0.000335061 -0.000023976 2 6 0.000068663 -0.000516392 0.000078054 3 6 -0.000162864 0.000818089 0.001832000 4 6 -0.000162864 0.000818089 -0.001832000 5 6 0.000068663 -0.000516392 -0.000078054 6 6 0.000128838 -0.000335061 0.000023976 7 1 0.000013950 -0.000025394 -0.000002288 8 1 0.000161935 -0.000110373 -0.000115130 9 1 0.000161935 -0.000110373 0.000115130 10 1 0.000006197 -0.000035608 -0.000003253 11 1 0.000013950 -0.000025394 0.000002287 12 1 0.000006197 -0.000035608 0.000003253 13 1 -0.000019692 0.000057124 0.000169206 14 1 -0.000197027 0.000147616 0.000289536 15 1 -0.000197027 0.000147616 -0.000289536 16 1 -0.000019692 0.000057124 -0.000169206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832000 RMS 0.000442035 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.88051 # 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 0.224119 1.145896 0.790523 2 6 0 -0.449433 -0.062347 1.396080 3 6 0 0.192004 -1.091440 1.905778 4 6 0 0.192004 -1.091440 -1.905778 5 6 0 -0.449433 -0.062347 -1.396080 6 6 0 0.224119 1.145896 -0.790523 7 1 0 -0.267147 2.045639 1.143686 8 1 0 -1.525390 -0.064763 1.374845 9 1 0 -1.525390 -0.064763 -1.374845 10 1 0 1.250683 1.185764 -1.133549 11 1 0 -0.267147 2.045639 -1.143686 12 1 0 1.250683 1.185764 1.133549 13 1 0 -0.327220 -1.940271 2.308210 14 1 0 1.265690 -1.132404 1.934577 15 1 0 1.265690 -1.132404 -1.934577 16 1 0 -0.327220 -1.940271 -2.308210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500099 1.315395 0.000000 4 C 3.503818 3.517490 3.811555 0.000000 5 C 2.587423 2.792159 3.517490 1.315395 0.000000 6 C 1.581046 2.587423 3.503818 2.500099 1.510041 7 H 1.084253 2.130854 3.260808 4.399013 3.305639 8 H 2.206334 1.076169 2.070120 3.842655 2.972493 9 H 3.035671 2.972493 3.842655 2.070120 1.076169 10 H 2.181164 3.293509 3.942584 2.627317 2.125347 11 H 2.189075 3.305639 4.399013 3.260808 2.130854 12 H 1.083093 2.125347 2.627317 3.942584 3.293509 13 H 3.483069 2.091294 1.073340 4.329873 4.154912 14 H 2.753975 2.092044 1.074853 3.987832 3.896144 15 H 3.701579 3.896144 3.987832 1.074853 2.092044 16 H 4.408009 4.154912 4.329873 1.073340 2.091294 6 7 8 9 10 6 C 0.000000 7 H 2.189075 0.000000 8 H 3.035671 2.467875 0.000000 9 H 2.206334 3.518519 2.749691 0.000000 10 H 1.083093 2.868623 3.944926 3.054280 0.000000 11 H 1.084253 2.287373 3.518519 2.467875 1.744505 12 H 2.181164 1.744505 3.054280 3.944926 2.267099 13 H 4.408009 4.152975 2.413360 4.303258 4.909947 14 H 3.701579 3.615945 3.040277 4.458953 3.845455 15 H 2.753975 4.682441 4.458953 3.040277 2.452708 16 H 3.483069 5.273203 4.303258 2.413360 3.693467 11 12 13 14 15 11 H 0.000000 12 H 2.868623 0.000000 13 H 5.273203 3.693467 0.000000 14 H 4.682441 2.452708 1.824722 0.000000 15 H 3.615945 3.845455 4.603395 3.869153 0.000000 16 H 4.152975 4.909947 4.616419 4.603395 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0529381 2.5976889 1.9588964 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1220270084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681657202 A.U. after 10 cycles Convg = 0.2546D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-03 1.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-08 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-10 3.23D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-13 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-15 9.56D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111995 -0.000313833 -0.000019260 2 6 0.000089811 -0.000487712 0.000126805 3 6 -0.000166215 0.000767349 0.001636395 4 6 -0.000166215 0.000767349 -0.001636395 5 6 0.000089811 -0.000487712 -0.000126805 6 6 0.000111995 -0.000313833 0.000019260 7 1 0.000011391 -0.000024001 -0.000002702 8 1 0.000151602 -0.000100810 -0.000089165 9 1 0.000151602 -0.000100810 0.000089165 10 1 0.000005432 -0.000031005 -0.000002302 11 1 0.000011391 -0.000024001 0.000002702 12 1 0.000005432 -0.000031005 0.000002302 13 1 -0.000019230 0.000054905 0.000154923 14 1 -0.000184786 0.000135107 0.000248670 15 1 -0.000184786 0.000135107 -0.000248670 16 1 -0.000019230 0.000054905 -0.000154923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636395 RMS 0.000400629 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 10.17120 # 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 0.225599 1.141362 0.790225 2 6 0 -0.449253 -0.065846 1.396404 3 6 0 0.190417 -1.083783 1.930244 4 6 0 0.190417 -1.083783 -1.930244 5 6 0 -0.449253 -0.065846 -1.396404 6 6 0 0.225599 1.141362 -0.790225 7 1 0 -0.265362 2.041415 1.143348 8 1 0 -1.524630 -0.076039 1.357423 9 1 0 -1.524630 -0.076039 -1.357423 10 1 0 1.251949 1.180576 -1.133963 11 1 0 -0.265362 2.041415 -1.143348 12 1 0 1.251949 1.180576 1.133963 13 1 0 -0.329858 -1.931115 2.334480 14 1 0 1.263651 -1.116401 1.978675 15 1 0 1.263651 -1.116401 -1.978675 16 1 0 -0.329858 -1.931115 -2.334480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500430 1.315430 0.000000 4 C 3.514749 3.537225 3.860488 0.000000 5 C 2.587301 2.792809 3.537225 1.315430 0.000000 6 C 1.580450 2.587301 3.514749 2.500430 1.510043 7 H 1.084358 2.130352 3.254811 4.406990 3.305254 8 H 2.206145 1.076131 2.070038 3.842615 2.956367 9 H 3.026178 2.956367 3.842615 2.070038 1.076131 10 H 2.181155 3.293997 3.955191 2.624544 2.125213 11 H 2.188571 3.305254 4.406990 3.254811 2.130352 12 H 1.083092 2.125213 2.624544 3.955191 3.293997 13 H 3.483298 2.091284 1.073342 4.379101 4.172886 14 H 2.754534 2.092067 1.074821 4.053708 3.927960 15 H 3.720464 3.927960 4.053708 1.074821 2.092067 16 H 4.417287 4.172886 4.379101 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188571 0.000000 8 H 3.026178 2.472891 0.000000 9 H 2.206145 3.510444 2.714846 0.000000 10 H 1.083092 2.868697 3.936430 3.055881 0.000000 11 H 1.084358 2.286695 3.510444 2.472891 1.744524 12 H 2.181155 1.744524 3.055881 3.936430 2.267927 13 H 4.417287 4.147764 2.413178 4.301039 4.920857 14 H 3.720464 3.606585 3.040200 4.470617 3.868431 15 H 2.754534 4.696457 4.470617 3.040200 2.447402 16 H 3.483298 5.280193 4.301039 2.413178 3.691337 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.280193 3.691337 0.000000 14 H 4.696457 2.447402 1.824726 0.000000 15 H 3.606585 3.868431 4.669725 3.957351 0.000000 16 H 4.147764 4.920857 4.668960 4.669725 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0961360 2.5616896 1.9442745 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9027991188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681909200 A.U. after 10 cycles Convg = 0.2431D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-03 1.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 7.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-08 4.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-10 3.18D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-15 9.11D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097054 -0.000291502 -0.000014853 2 6 0.000104934 -0.000457978 0.000165256 3 6 -0.000166440 0.000715038 0.001445239 4 6 -0.000166440 0.000715037 -0.001445239 5 6 0.000104934 -0.000457978 -0.000165256 6 6 0.000097054 -0.000291502 0.000014853 7 1 0.000009304 -0.000022441 -0.000002970 8 1 0.000140726 -0.000091493 -0.000066872 9 1 0.000140726 -0.000091493 0.000066872 10 1 0.000004748 -0.000026929 -0.000001459 11 1 0.000009304 -0.000022441 0.000002969 12 1 0.000004748 -0.000026929 0.000001459 13 1 -0.000018565 0.000052492 0.000139975 14 1 -0.000171760 0.000122813 0.000210989 15 1 -0.000171760 0.000122813 -0.000210989 16 1 -0.000018565 0.000052492 -0.000139975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445239 RMS 0.000360333 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.46188 # 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 0.227021 1.136647 0.789949 2 6 0 -0.448907 -0.069395 1.397274 3 6 0 0.188732 -1.075930 1.954741 4 6 0 0.188732 -1.075930 -1.954741 5 6 0 -0.448907 -0.069395 -1.397274 6 6 0 0.227021 1.136647 -0.789949 7 1 0 -0.263685 2.037026 1.142913 8 1 0 -1.523403 -0.087367 1.341538 9 1 0 -1.523403 -0.087367 -1.341538 10 1 0 1.253183 1.175437 -1.134302 11 1 0 -0.263685 2.037026 -1.142913 12 1 0 1.253183 1.175437 1.134302 13 1 0 -0.332488 -1.921573 2.361296 14 1 0 1.261156 -1.100190 2.021802 15 1 0 1.261156 -1.100190 -2.021802 16 1 0 -0.332488 -1.921573 -2.361296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500740 1.315471 0.000000 4 C 3.525661 3.557485 3.909482 0.000000 5 C 2.587539 2.794548 3.557485 1.315471 0.000000 6 C 1.579898 2.587539 3.525661 2.500740 1.510052 7 H 1.084463 2.129793 3.248729 4.414820 3.305127 8 H 2.206002 1.076091 2.069947 3.843712 2.942101 9 H 3.017521 2.942101 3.843712 2.069947 1.076091 10 H 2.181113 3.294783 3.967858 2.621990 2.125058 11 H 2.188020 3.305127 4.414820 3.248729 2.129793 12 H 1.083094 2.125058 2.621990 3.967858 3.294783 13 H 3.483517 2.091280 1.073345 4.428878 4.191773 14 H 2.755056 2.092101 1.074793 4.118686 3.959410 15 H 3.738826 3.959410 4.118686 1.074793 2.092101 16 H 4.426748 4.191773 4.428878 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188020 0.000000 8 H 3.017521 2.477779 0.000000 9 H 2.206002 3.503203 2.683077 0.000000 10 H 1.083094 2.868612 3.928599 3.057295 0.000000 11 H 1.084463 2.285825 3.503203 2.477779 1.744506 12 H 2.181113 1.744506 3.057295 3.928599 2.268604 13 H 4.426748 4.142427 2.412984 4.300415 4.932041 14 H 3.738826 3.597182 3.040121 4.482369 3.890955 15 H 2.755056 4.709850 4.482369 3.040121 2.442580 16 H 3.483517 5.287222 4.300415 2.412984 3.689355 11 12 13 14 15 11 H 0.000000 12 H 2.868612 0.000000 13 H 5.287222 3.689355 0.000000 14 H 4.709850 2.442580 1.824727 0.000000 15 H 3.597182 3.890955 4.735601 4.043603 0.000000 16 H 4.142427 4.932041 4.722592 4.735601 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1415642 2.5257460 1.9293590 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6785631767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682132420 A.U. after 10 cycles Convg = 0.2323D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-03 1.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 8.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-08 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-10 3.13D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-15 8.43D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083965 -0.000267702 -0.000010875 2 6 0.000114963 -0.000428329 0.000192608 3 6 -0.000164136 0.000661949 0.001259066 4 6 -0.000164136 0.000661949 -0.001259066 5 6 0.000114963 -0.000428329 -0.000192608 6 6 0.000083965 -0.000267702 0.000010875 7 1 0.000007584 -0.000020734 -0.000003096 8 1 0.000130405 -0.000082673 -0.000048217 9 1 0.000130405 -0.000082673 0.000048217 10 1 0.000004119 -0.000023267 -0.000000764 11 1 0.000007584 -0.000020734 0.000003096 12 1 0.000004119 -0.000023267 0.000000764 13 1 -0.000017706 0.000049763 0.000124463 14 1 -0.000159193 0.000110993 0.000176572 15 1 -0.000159193 0.000110993 -0.000176572 16 1 -0.000017706 0.000049763 -0.000124463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259066 RMS 0.000321281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.75258 # 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 0.228396 1.131755 0.789694 2 6 0 -0.448415 -0.072997 1.398634 3 6 0 0.186957 -1.067880 1.979235 4 6 0 0.186957 -1.067880 -1.979235 5 6 0 -0.448415 -0.072997 -1.398634 6 6 0 0.228396 1.131755 -0.789694 7 1 0 -0.262094 2.032482 1.142390 8 1 0 -1.521770 -0.098774 1.327034 9 1 0 -1.521770 -0.098774 -1.327034 10 1 0 1.254394 1.170321 -1.134572 11 1 0 -0.262094 2.032482 -1.142390 12 1 0 1.254394 1.170321 1.134572 13 1 0 -0.335120 -1.911663 2.388553 14 1 0 1.258258 -1.083750 2.064005 15 1 0 1.258258 -1.083750 -2.064005 16 1 0 -0.335120 -1.911663 -2.388553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510069 0.000000 3 C 2.501024 1.315518 0.000000 4 C 3.536535 3.578196 3.958470 0.000000 5 C 2.588103 2.797268 3.578196 1.315518 0.000000 6 C 1.579387 2.588103 3.536535 2.501024 1.510069 7 H 1.084566 2.129183 3.242561 4.422492 3.305232 8 H 2.205904 1.076050 2.069850 3.845819 2.929509 9 H 3.009620 2.929509 3.845819 2.069850 1.076050 10 H 2.181045 3.295835 3.980547 2.619623 2.124883 11 H 2.187427 3.305232 4.422492 3.242561 2.129183 12 H 1.083098 2.124883 2.619623 3.980547 3.295835 13 H 3.483718 2.091284 1.073347 4.479074 4.211451 14 H 2.755530 2.092145 1.074767 4.182789 3.990517 15 H 3.756684 3.990517 4.182789 1.074767 2.092145 16 H 4.436349 4.211451 4.479074 1.073347 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.187427 0.000000 8 H 3.009620 2.482565 0.000000 9 H 2.205904 3.496725 2.654067 0.000000 10 H 1.083098 2.868381 3.921376 3.058550 0.000000 11 H 1.084566 2.284779 3.496725 2.482565 1.744454 12 H 2.181045 1.744454 3.058550 3.921376 2.269143 13 H 4.436349 4.136972 2.412785 4.301196 4.943439 14 H 3.756684 3.587722 3.040043 4.494205 3.913022 15 H 2.755530 4.722641 4.494205 3.040043 2.438175 16 H 3.483718 5.294258 4.301196 2.412785 3.687499 11 12 13 14 15 11 H 0.000000 12 H 2.868381 0.000000 13 H 5.294258 3.687499 0.000000 14 H 4.722641 2.438175 1.824726 0.000000 15 H 3.587722 3.913022 4.800997 4.128010 0.000000 16 H 4.136972 4.943439 4.777106 4.800997 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1892169 2.4899865 1.9142258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4504660533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682328043 A.U. after 10 cycles Convg = 0.2226D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-03 1.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.17D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 3.08D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-15 7.74D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072509 -0.000242364 -0.000007376 2 6 0.000120924 -0.000399462 0.000209633 3 6 -0.000159836 0.000608689 0.001078513 4 6 -0.000159836 0.000608689 -0.001078513 5 6 0.000120924 -0.000399462 -0.000209633 6 6 0.000072509 -0.000242364 0.000007376 7 1 0.000006142 -0.000018900 -0.000003098 8 1 0.000121266 -0.000074438 -0.000032795 9 1 0.000121266 -0.000074438 0.000032795 10 1 0.000003528 -0.000019919 -0.000000219 11 1 0.000006142 -0.000018900 0.000003098 12 1 0.000003528 -0.000019919 0.000000219 13 1 -0.000016693 0.000046644 0.000108620 14 1 -0.000147840 0.000099749 0.000145219 15 1 -0.000147840 0.000099749 -0.000145219 16 1 -0.000016693 0.000046644 -0.000108620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078513 RMS 0.000283631 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.04327 # 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 0.229735 1.126694 0.789458 2 6 0 -0.447792 -0.076657 1.400422 3 6 0 0.185095 -1.059632 2.003693 4 6 0 0.185095 -1.059632 -2.003693 5 6 0 -0.447792 -0.076657 -1.400422 6 6 0 0.229735 1.126694 -0.789458 7 1 0 -0.260571 2.027788 1.141789 8 1 0 -1.519773 -0.110294 1.313726 9 1 0 -1.519773 -0.110294 -1.313726 10 1 0 1.255590 1.165211 -1.134781 11 1 0 -0.260571 2.027788 -1.141789 12 1 0 1.255590 1.165211 1.134781 13 1 0 -0.337763 -1.901407 2.416143 14 1 0 1.254995 -1.067049 2.105358 15 1 0 1.254995 -1.067049 -2.105358 16 1 0 -0.337763 -1.901407 -2.416143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.501277 1.315569 0.000000 4 C 3.547353 3.599275 4.007386 0.000000 5 C 2.588952 2.800843 3.599275 1.315569 0.000000 6 C 1.578916 2.588952 3.547353 2.501277 1.510091 7 H 1.084669 2.128528 3.236304 4.429993 3.305537 8 H 2.205850 1.076007 2.069752 3.848778 2.918368 9 H 3.002383 2.918368 3.848778 2.069752 1.076007 10 H 2.180954 3.297120 3.993233 2.617422 2.124691 11 H 2.186798 3.305537 4.429993 3.236304 2.128528 12 H 1.083103 2.124691 2.617422 3.993233 3.297120 13 H 3.483899 2.091293 1.073349 4.529560 4.231782 14 H 2.755951 2.092199 1.074745 4.246062 4.021300 15 H 3.774074 4.021300 4.246062 1.074745 2.092199 16 H 4.446046 4.231782 4.529560 1.073349 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.186798 0.000000 8 H 3.002383 2.487277 0.000000 9 H 2.205850 3.490922 2.627453 0.000000 10 H 1.083103 2.868023 3.914683 3.059669 0.000000 11 H 1.084669 2.283577 3.490922 2.487277 1.744372 12 H 2.180954 1.744372 3.059669 3.914683 2.269563 13 H 4.446046 4.131405 2.412583 4.303157 4.954996 14 H 3.774074 3.578188 3.039967 4.506091 3.934653 15 H 2.755951 4.734862 4.506091 3.039967 2.434133 16 H 3.483899 5.301265 4.303157 2.412583 3.685757 11 12 13 14 15 11 H 0.000000 12 H 2.868023 0.000000 13 H 5.301265 3.685757 0.000000 14 H 4.734862 2.434133 1.824724 0.000000 15 H 3.578188 3.934653 4.865902 4.210716 0.000000 16 H 4.131405 4.954996 4.832286 4.865902 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2390939 2.4545373 1.8989487 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2198096670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682497227 A.U. after 10 cycles Convg = 0.2144D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-03 1.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 8.60D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-08 5.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 3.04D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-15 7.16D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062397 -0.000215625 -0.000004353 2 6 0.000123736 -0.000371647 0.000217978 3 6 -0.000153953 0.000555613 0.000904113 4 6 -0.000153953 0.000555613 -0.000904113 5 6 0.000123736 -0.000371647 -0.000217978 6 6 0.000062397 -0.000215625 0.000004353 7 1 0.000004912 -0.000016958 -0.000002997 8 1 0.000113518 -0.000066755 -0.000020036 9 1 0.000113518 -0.000066755 0.000020036 10 1 0.000002960 -0.000016809 0.000000191 11 1 0.000004912 -0.000016958 0.000002997 12 1 0.000002960 -0.000016809 -0.000000191 13 1 -0.000015575 0.000043118 0.000092706 14 1 -0.000137995 0.000089064 0.000116572 15 1 -0.000137995 0.000089064 -0.000116572 16 1 -0.000015575 0.000043118 -0.000092706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904113 RMS 0.000247554 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.33397 # 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 0.231048 1.121474 0.789240 2 6 0 -0.447049 -0.080384 1.402573 3 6 0 0.183146 -1.051184 2.028089 4 6 0 0.183146 -1.051184 -2.028089 5 6 0 -0.447049 -0.080384 -1.402573 6 6 0 0.231048 1.121474 -0.789240 7 1 0 -0.259107 2.022948 1.141119 8 1 0 -1.517442 -0.121969 1.301440 9 1 0 -1.517442 -0.121969 -1.301440 10 1 0 1.256779 1.160095 -1.134942 11 1 0 -0.259107 2.022948 -1.141119 12 1 0 1.256779 1.160095 1.134942 13 1 0 -0.340429 -1.890826 2.443966 14 1 0 1.251392 -1.050055 2.145940 15 1 0 1.251392 -1.050055 -2.145940 16 1 0 -0.340429 -1.890826 -2.443966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501497 1.315625 0.000000 4 C 3.558101 3.620641 4.056179 0.000000 5 C 2.590043 2.805146 3.620641 1.315625 0.000000 6 C 1.578481 2.590043 3.558101 2.501497 1.510117 7 H 1.084770 2.127837 3.229953 4.437315 3.306010 8 H 2.205837 1.075964 2.069652 3.852429 2.908463 9 H 2.995715 2.908463 3.852429 2.069652 1.075964 10 H 2.180847 3.298606 4.005897 2.615370 2.124487 11 H 2.186137 3.306010 4.437315 3.229953 2.127837 12 H 1.083109 2.124487 2.615370 4.005897 3.298606 13 H 3.484057 2.091308 1.073351 4.580219 4.252638 14 H 2.756315 2.092261 1.074727 4.308558 4.051778 15 H 3.791032 4.051778 4.308558 1.074727 2.092261 16 H 4.455801 4.252638 4.580219 1.073351 2.091308 6 7 8 9 10 6 C 0.000000 7 H 2.186137 0.000000 8 H 2.995715 2.491943 0.000000 9 H 2.205837 3.485710 2.602880 0.000000 10 H 1.083109 2.867556 3.908445 3.060672 0.000000 11 H 1.084770 2.282238 3.485710 2.491943 1.744266 12 H 2.180847 1.744266 3.060672 3.908445 2.269883 13 H 4.455801 4.125731 2.412381 4.306075 4.966666 14 H 3.791032 3.568560 3.039895 4.517987 3.955879 15 H 2.756315 4.746547 4.517987 3.039895 2.430414 16 H 3.484057 5.308209 4.306075 2.412381 3.684120 11 12 13 14 15 11 H 0.000000 12 H 2.867556 0.000000 13 H 5.308209 3.684120 0.000000 14 H 4.746547 2.430414 1.824721 0.000000 15 H 3.568560 3.955879 4.930317 4.291880 0.000000 16 H 4.125731 4.966666 4.887932 4.930317 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2912054 2.4195081 1.8835925 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9878297207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682641077 A.U. after 10 cycles Convg = 0.2077D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 5.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-15 7.07D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053334 -0.000187717 -0.000001766 2 6 0.000124113 -0.000344855 0.000219521 3 6 -0.000146775 0.000502845 0.000736204 4 6 -0.000146775 0.000502845 -0.000736204 5 6 0.000124113 -0.000344855 -0.000219521 6 6 0.000053334 -0.000187717 0.000001766 7 1 0.000003845 -0.000014926 -0.000002815 8 1 0.000107088 -0.000059523 -0.000009369 9 1 0.000107088 -0.000059523 0.000009369 10 1 0.000002406 -0.000013883 0.000000495 11 1 0.000003845 -0.000014926 0.000002815 12 1 0.000002406 -0.000013883 -0.000000495 13 1 -0.000014389 0.000039211 0.000076950 14 1 -0.000129622 0.000078847 0.000090239 15 1 -0.000129622 0.000078847 -0.000090239 16 1 -0.000014389 0.000039211 -0.000076950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736204 RMS 0.000213245 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.62467 # 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 0.232344 1.116102 0.789039 2 6 0 -0.446192 -0.084186 1.405032 3 6 0 0.181109 -1.042534 2.052402 4 6 0 0.181109 -1.042534 -2.052402 5 6 0 -0.446192 -0.084186 -1.405032 6 6 0 0.232344 1.116102 -0.789039 7 1 0 -0.257693 2.017967 1.140389 8 1 0 -1.514795 -0.133838 1.290018 9 1 0 -1.514795 -0.133838 -1.290018 10 1 0 1.257966 1.154969 -1.135061 11 1 0 -0.257693 2.017967 -1.140389 12 1 0 1.257966 1.154969 1.135061 13 1 0 -0.343128 -1.879941 2.471937 14 1 0 1.247462 -1.032736 2.185823 15 1 0 1.247462 -1.032736 -2.185823 16 1 0 -0.343128 -1.879941 -2.471937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510149 0.000000 3 C 2.501683 1.315684 0.000000 4 C 3.568770 3.642223 4.104803 0.000000 5 C 2.591342 2.810065 3.642223 1.315684 0.000000 6 C 1.578078 2.591342 3.568770 2.501683 1.510149 7 H 1.084870 2.127114 3.223504 4.444448 3.306621 8 H 2.205862 1.075921 2.069552 3.856629 2.899599 9 H 2.989536 2.899599 3.856629 2.069552 1.075921 10 H 2.180727 3.300262 4.018527 2.613456 2.124274 11 H 2.185449 3.306621 4.444448 3.223504 2.127114 12 H 1.083116 2.124274 2.613456 4.018527 3.300262 13 H 3.484191 2.091326 1.073353 4.630952 4.273903 14 H 2.756623 2.092330 1.074712 4.370326 4.081967 15 H 3.807594 4.081967 4.370326 1.074712 2.092330 16 H 4.465580 4.273903 4.630952 1.073353 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.185449 0.000000 8 H 2.989536 2.496590 0.000000 9 H 2.205862 3.481012 2.580036 0.000000 10 H 1.083116 2.866995 3.902593 3.061574 0.000000 11 H 1.084870 2.280777 3.481012 2.496590 1.744137 12 H 2.180727 1.744137 3.061574 3.902593 2.270123 13 H 4.465580 4.119952 2.412180 4.309754 4.978415 14 H 3.807594 3.558821 3.039826 4.529851 3.976736 15 H 2.756623 4.757726 4.529851 3.039826 2.426986 16 H 3.484191 5.315062 4.309754 2.412180 3.682583 11 12 13 14 15 11 H 0.000000 12 H 2.866995 0.000000 13 H 5.315062 3.682583 0.000000 14 H 4.757726 2.426986 1.824717 0.000000 15 H 3.558821 3.976736 4.994243 4.371646 0.000000 16 H 4.119952 4.978415 4.943874 4.994243 1.824717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3455731 2.3849870 1.8682108 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7555803105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682760634 A.U. after 10 cycles Convg = 0.2021D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-15 7.35D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 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 0.000045061 -0.000158876 0.000000439 2 6 0.000122568 -0.000318891 0.000215951 3 6 -0.000138490 0.000450352 0.000574909 4 6 -0.000138490 0.000450352 -0.000574909 5 6 0.000122568 -0.000318891 -0.000215951 6 6 0.000045061 -0.000158876 -0.000000439 7 1 0.000002911 -0.000012817 -0.000002569 8 1 0.000101769 -0.000052619 -0.000000308 9 1 0.000101769 -0.000052619 0.000000308 10 1 0.000001860 -0.000011104 0.000000719 11 1 0.000002911 -0.000012817 0.000002569 12 1 0.000001860 -0.000011104 -0.000000719 13 1 -0.000013162 0.000034972 0.000061517 14 1 -0.000122516 0.000068982 0.000065862 15 1 -0.000122516 0.000068982 -0.000065862 16 1 -0.000013162 0.000034972 -0.000061517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574909 RMS 0.000180953 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.91537 # 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 0.233632 1.110587 0.788853 2 6 0 -0.445226 -0.088069 1.407752 3 6 0 0.178981 -1.033680 2.076611 4 6 0 0.178981 -1.033680 -2.076611 5 6 0 -0.445226 -0.088069 -1.407752 6 6 0 0.233632 1.110587 -0.788853 7 1 0 -0.256325 2.012845 1.139604 8 1 0 -1.511843 -0.145936 1.279332 9 1 0 -1.511843 -0.145936 -1.279332 10 1 0 1.259155 1.149827 -1.135148 11 1 0 -0.256325 2.012845 -1.139604 12 1 0 1.259155 1.149827 1.135148 13 1 0 -0.345870 -1.868769 2.499986 14 1 0 1.243213 -1.015064 2.225071 15 1 0 1.243213 -1.015064 -2.225071 16 1 0 -0.345870 -1.868769 -2.499986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510185 0.000000 3 C 2.501837 1.315746 0.000000 4 C 3.579350 3.663960 4.153223 0.000000 5 C 2.592816 2.815505 3.663960 1.315746 0.000000 6 C 1.577705 2.592816 3.579350 2.501837 1.510185 7 H 1.084968 2.126365 3.216953 4.451388 3.307348 8 H 2.205924 1.075877 2.069451 3.861259 2.891615 9 H 2.983776 2.891615 3.861259 2.069451 1.075877 10 H 2.180600 3.302066 4.031113 2.611672 2.124056 11 H 2.184737 3.307348 4.451388 3.216953 2.126365 12 H 1.083125 2.124056 2.611672 4.031113 3.302066 13 H 3.484302 2.091349 1.073354 4.681676 4.295484 14 H 2.756876 2.092405 1.074699 4.431412 4.111879 15 H 3.823791 4.111879 4.431412 1.074699 2.092405 16 H 4.475359 4.295484 4.681676 1.073354 2.091349 6 7 8 9 10 6 C 0.000000 7 H 2.184737 0.000000 8 H 2.983776 2.501237 0.000000 9 H 2.205924 3.476768 2.558663 0.000000 10 H 1.083125 2.866353 3.897068 3.062388 0.000000 11 H 1.084968 2.279209 3.476768 2.501237 1.743991 12 H 2.180600 1.743991 3.062388 3.897068 2.270296 13 H 4.475359 4.114072 2.411978 4.314034 4.990213 14 H 3.823791 3.548956 3.039759 4.541646 3.997258 15 H 2.756876 4.768426 4.541646 3.039759 2.423827 16 H 3.484302 5.321801 4.314034 2.411978 3.681142 11 12 13 14 15 11 H 0.000000 12 H 2.866353 0.000000 13 H 5.321801 3.681142 0.000000 14 H 4.768426 2.423827 1.824713 0.000000 15 H 3.548956 3.997258 5.057684 4.450142 0.000000 16 H 4.114072 4.990213 4.999972 5.057684 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4022292 2.3510413 1.8528458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5239070567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682856866 A.U. after 10 cycles Convg = 0.1973D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-03 1.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.62D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 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 0.000037372 -0.000129299 0.000002316 2 6 0.000119454 -0.000293519 0.000208612 3 6 -0.000129217 0.000398023 0.000420165 4 6 -0.000129217 0.000398023 -0.000420165 5 6 0.000119454 -0.000293519 -0.000208612 6 6 0.000037372 -0.000129299 -0.000002316 7 1 0.000002087 -0.000010640 -0.000002273 8 1 0.000097326 -0.000045930 0.000007521 9 1 0.000097326 -0.000045930 -0.000007521 10 1 0.000001318 -0.000008448 0.000000886 11 1 0.000002087 -0.000010640 0.000002273 12 1 0.000001318 -0.000008448 -0.000000886 13 1 -0.000011906 0.000030453 0.000046509 14 1 -0.000116435 0.000059359 0.000043139 15 1 -0.000116435 0.000059359 -0.000043139 16 1 -0.000011906 0.000030453 -0.000046509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420165 RMS 0.000151070 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 12.20608 # 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 0.234916 1.104934 0.788680 2 6 0 -0.444155 -0.092039 1.410694 3 6 0 0.176758 -1.024620 2.100704 4 6 0 0.176758 -1.024620 -2.100704 5 6 0 -0.444155 -0.092039 -1.410694 6 6 0 0.234916 1.104934 -0.788680 7 1 0 -0.255001 2.007586 1.138772 8 1 0 -1.508591 -0.158292 1.269275 9 1 0 -1.508591 -0.158292 -1.269275 10 1 0 1.260351 1.144667 -1.135208 11 1 0 -0.255001 2.007586 -1.138772 12 1 0 1.260351 1.144667 1.135208 13 1 0 -0.348663 -1.857322 2.528058 14 1 0 1.238650 -0.997015 2.263735 15 1 0 1.238650 -0.997015 -2.263735 16 1 0 -0.348663 -1.857322 -2.528058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510226 0.000000 3 C 2.501958 1.315809 0.000000 4 C 3.589836 3.685805 4.201409 0.000000 5 C 2.594441 2.821388 3.685805 1.315809 0.000000 6 C 1.577359 2.594441 3.589836 2.501958 1.510226 7 H 1.085065 2.125594 3.210297 4.458128 3.308169 8 H 2.206021 1.075832 2.069348 3.866224 2.884380 9 H 2.978378 2.884380 3.866224 2.069348 1.075832 10 H 2.180468 3.303998 4.043651 2.610013 2.123836 11 H 2.184003 3.308169 4.458128 3.210297 2.125594 12 H 1.083134 2.123836 2.610013 4.043651 3.303998 13 H 3.484388 2.091374 1.073355 4.732325 4.317303 14 H 2.757075 2.092485 1.074689 4.491849 4.141527 15 H 3.839650 4.141527 4.491849 1.074689 2.092485 16 H 4.485117 4.317303 4.732325 1.073355 2.091374 6 7 8 9 10 6 C 0.000000 7 H 2.184003 0.000000 8 H 2.978378 2.505903 0.000000 9 H 2.206021 3.472925 2.538550 0.000000 10 H 1.083134 2.865643 3.891823 3.063123 0.000000 11 H 1.085065 2.277544 3.472925 2.505903 1.743828 12 H 2.180468 1.743828 3.063123 3.891823 2.270415 13 H 4.485117 4.108090 2.411778 4.318782 5.002038 14 H 3.839650 3.538950 3.039694 4.553346 4.017473 15 H 2.757075 4.778670 4.553346 3.039694 2.420919 16 H 3.484388 5.328408 4.318782 2.411778 3.679796 11 12 13 14 15 11 H 0.000000 12 H 2.865643 0.000000 13 H 5.328408 3.679796 0.000000 14 H 4.778670 2.420919 1.824707 0.000000 15 H 3.538950 4.017473 5.120642 4.527471 0.000000 16 H 4.108090 5.002038 5.056115 5.120642 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4612144 2.3177207 1.8375313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2934711992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682930664 A.U. after 10 cycles Convg = 0.1933D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-12 1.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-15 7.89D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030105 -0.000099126 0.000003913 2 6 0.000115011 -0.000268517 0.000198514 3 6 -0.000119029 0.000345721 0.000271781 4 6 -0.000119029 0.000345722 -0.000271780 5 6 0.000115011 -0.000268517 -0.000198514 6 6 0.000030105 -0.000099126 -0.000003913 7 1 0.000001357 -0.000008402 -0.000001937 8 1 0.000093561 -0.000039362 0.000014401 9 1 0.000093561 -0.000039362 -0.000014401 10 1 0.000000777 -0.000005896 0.000001012 11 1 0.000001357 -0.000008402 0.000001937 12 1 0.000000777 -0.000005896 -0.000001012 13 1 -0.000010625 0.000025698 0.000031983 14 1 -0.000111159 0.000049883 0.000021827 15 1 -0.000111159 0.000049883 -0.000021827 16 1 -0.000010625 0.000025698 -0.000031983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345722 RMS 0.000124295 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 12.49679 # 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 0.236202 1.099149 0.788519 2 6 0 -0.442979 -0.096103 1.413825 3 6 0 0.174438 -1.015355 2.124668 4 6 0 0.174438 -1.015355 -2.124668 5 6 0 -0.442979 -0.096103 -1.413825 6 6 0 0.236202 1.099149 -0.788519 7 1 0 -0.253718 2.002191 1.137896 8 1 0 -1.505043 -0.170932 1.259762 9 1 0 -1.505043 -0.170932 -1.259762 10 1 0 1.261557 1.139489 -1.135246 11 1 0 -0.253718 2.002191 -1.137896 12 1 0 1.261557 1.139489 1.135245 13 1 0 -0.351512 -1.845615 2.556105 14 1 0 1.233772 -0.978570 2.301859 15 1 0 1.233772 -0.978570 -2.301860 16 1 0 -0.351512 -1.845615 -2.556105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502047 1.315874 0.000000 4 C 3.600222 3.707716 4.249336 0.000000 5 C 2.596196 2.827651 3.707716 1.315874 0.000000 6 C 1.577038 2.596196 3.600222 2.502047 1.510273 7 H 1.085160 2.124805 3.203533 4.464664 3.309070 8 H 2.206153 1.075786 2.069244 3.871443 2.877785 9 H 2.973297 2.877785 3.871443 2.069244 1.075786 10 H 2.180332 3.306039 4.056133 2.608475 2.123615 11 H 2.183250 3.309070 4.464664 3.203533 2.124805 12 H 1.083143 2.123615 2.608475 4.056133 3.306039 13 H 3.484451 2.091401 1.073355 4.782843 4.339297 14 H 2.757220 2.092569 1.074681 4.551669 4.170918 15 H 3.855191 4.170918 4.551669 1.074681 2.092569 16 H 4.494836 4.339297 4.782843 1.073355 2.091401 6 7 8 9 10 6 C 0.000000 7 H 2.183250 0.000000 8 H 2.973297 2.510603 0.000000 9 H 2.206153 3.469444 2.519524 0.000000 10 H 1.083143 2.864871 3.886817 3.063786 0.000000 11 H 1.085160 2.275792 3.469444 2.510603 1.743651 12 H 2.180332 1.743651 3.063786 3.886816 2.270491 13 H 4.494836 4.102010 2.411577 4.323891 5.013871 14 H 3.855191 3.528792 3.039631 4.564925 4.037405 15 H 2.757220 4.788474 4.564925 3.039631 2.418251 16 H 3.484451 5.334868 4.323891 2.411577 3.678543 11 12 13 14 15 11 H 0.000000 12 H 2.864871 0.000000 13 H 5.334868 3.678543 0.000000 14 H 4.788474 2.418251 1.824700 0.000000 15 H 3.528792 4.037405 5.183118 4.603719 0.000000 16 H 4.102010 5.013871 5.112210 5.183118 1.824700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5225767 2.2850618 1.8222936 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0647897141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682982844 A.U. after 10 cycles Convg = 0.1903D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-03 1.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-12 1.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.17D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023137 -0.000068458 0.000005271 2 6 0.000109407 -0.000243700 0.000186410 3 6 -0.000107968 0.000293319 0.000129485 4 6 -0.000107968 0.000293319 -0.000129484 5 6 0.000109407 -0.000243701 -0.000186410 6 6 0.000023137 -0.000068458 -0.000005271 7 1 0.000000709 -0.000006107 -0.000001569 8 1 0.000090321 -0.000032837 0.000020544 9 1 0.000090321 -0.000032837 -0.000020544 10 1 0.000000235 -0.000003434 0.000001109 11 1 0.000000709 -0.000006107 0.000001569 12 1 0.000000235 -0.000003434 -0.000001109 13 1 -0.000009322 0.000020744 0.000017969 14 1 -0.000106518 0.000040474 0.000001728 15 1 -0.000106518 0.000040474 -0.000001728 16 1 -0.000009322 0.000020744 -0.000017969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293319 RMS 0.000101931 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 12.78751 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00114 0.29069 3 -0.00428 0.58130 4 -0.00892 0.87191 5 -0.01449 1.16252 6 -0.02052 1.45312 7 -0.02666 1.74372 8 -0.03265 2.03432 9 -0.03828 2.32492 10 -0.04341 2.61547 11 -0.04796 2.90594 12 -0.05188 3.19627 13 -0.05524 3.48653 14 -0.05813 3.77686 15 -0.06064 4.06733 16 -0.06283 4.35791 17 -0.06476 4.64854 18 -0.06646 4.93920 19 -0.06795 5.22988 20 -0.06925 5.52055 21 -0.07041 5.81122 22 -0.07142 6.10187 23 -0.07232 6.39251 24 -0.07313 6.68313 25 -0.07386 6.97375 26 -0.07452 7.26439 27 -0.07512 7.55503 28 -0.07568 7.84570 29 -0.07620 8.13638 30 -0.07668 8.42707 31 -0.07713 8.71776 32 -0.07754 9.00845 33 -0.07792 9.29914 34 -0.07826 9.58983 35 -0.07857 9.88051 36 -0.07886 10.17120 37 -0.07911 10.46188 38 -0.07933 10.75258 39 -0.07953 11.04327 40 -0.07970 11.33397 41 -0.07984 11.62467 42 -0.07996 11.91537 43 -0.08005 12.20608 44 -0.08013 12.49679 45 -0.08018 12.78751 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236202 1.099149 0.788519 2 6 0 -0.442979 -0.096103 1.413825 3 6 0 0.174438 -1.015355 2.124668 4 6 0 0.174438 -1.015355 -2.124668 5 6 0 -0.442979 -0.096103 -1.413825 6 6 0 0.236202 1.099149 -0.788519 7 1 0 -0.253718 2.002191 1.137896 8 1 0 -1.505043 -0.170932 1.259762 9 1 0 -1.505043 -0.170932 -1.259762 10 1 0 1.261557 1.139489 -1.135246 11 1 0 -0.253718 2.002191 -1.137896 12 1 0 1.261557 1.139489 1.135245 13 1 0 -0.351512 -1.845615 2.556105 14 1 0 1.233772 -0.978570 2.301859 15 1 0 1.233772 -0.978570 -2.301860 16 1 0 -0.351512 -1.845615 -2.556105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502047 1.315874 0.000000 4 C 3.600222 3.707716 4.249336 0.000000 5 C 2.596196 2.827651 3.707716 1.315874 0.000000 6 C 1.577038 2.596196 3.600222 2.502047 1.510273 7 H 1.085160 2.124805 3.203533 4.464664 3.309070 8 H 2.206153 1.075786 2.069244 3.871443 2.877785 9 H 2.973297 2.877785 3.871443 2.069244 1.075786 10 H 2.180332 3.306039 4.056133 2.608475 2.123615 11 H 2.183250 3.309070 4.464664 3.203533 2.124805 12 H 1.083143 2.123615 2.608475 4.056133 3.306039 13 H 3.484451 2.091401 1.073355 4.782843 4.339297 14 H 2.757220 2.092569 1.074681 4.551669 4.170918 15 H 3.855191 4.170918 4.551669 1.074681 2.092569 16 H 4.494836 4.339297 4.782843 1.073355 2.091401 6 7 8 9 10 6 C 0.000000 7 H 2.183250 0.000000 8 H 2.973297 2.510603 0.000000 9 H 2.206153 3.469444 2.519524 0.000000 10 H 1.083143 2.864871 3.886817 3.063786 0.000000 11 H 1.085160 2.275792 3.469444 2.510603 1.743651 12 H 2.180332 1.743651 3.063786 3.886816 2.270491 13 H 4.494836 4.102010 2.411577 4.323891 5.013871 14 H 3.855191 3.528792 3.039631 4.564925 4.037405 15 H 2.757220 4.788474 4.564925 3.039631 2.418251 16 H 3.484451 5.334868 4.323891 2.411577 3.678543 11 12 13 14 15 11 H 0.000000 12 H 2.864871 0.000000 13 H 5.334868 3.678543 0.000000 14 H 4.788474 2.418251 1.824700 0.000000 15 H 3.528792 4.037405 5.183118 4.603719 0.000000 16 H 4.102010 5.013871 5.112210 5.183118 1.824700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5225767 2.2850618 1.8222936 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17028 -11.16966 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77396 -0.73353 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58396 -0.56072 -0.52344 -0.49382 -0.48187 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35632 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31031 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43272 0.45871 0.46654 0.58322 Alpha virt. eigenvalues -- 0.58891 0.63412 0.84215 0.92868 0.94565 Alpha virt. eigenvalues -- 0.95153 0.97931 1.01068 1.02253 1.08171 Alpha virt. eigenvalues -- 1.08315 1.09244 1.10228 1.12333 1.13232 Alpha virt. eigenvalues -- 1.17167 1.20486 1.26893 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35834 1.37640 1.40096 1.41731 Alpha virt. eigenvalues -- 1.42641 1.46247 1.59531 1.69070 1.69488 Alpha virt. eigenvalues -- 1.76718 1.92572 1.95787 2.14929 2.25471 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449928 0.273392 -0.080671 0.001236 -0.066221 0.219593 2 C 0.273392 5.266282 0.548947 0.000078 -0.016496 -0.066221 3 C -0.080671 0.548947 5.187936 -0.000278 0.000078 0.001236 4 C 0.001236 0.000078 -0.000278 5.187936 0.548947 -0.080671 5 C -0.066221 -0.016496 0.000078 0.548947 5.266282 0.273392 6 C 0.219593 -0.066221 0.001236 -0.080671 0.273392 5.449928 7 H 0.387061 -0.049901 0.001223 -0.000032 0.002763 -0.044981 8 H -0.040295 0.399453 -0.040923 -0.000010 0.000221 0.000129 9 H 0.000129 0.000221 -0.000010 -0.040923 0.399453 -0.040295 10 H -0.038854 0.002676 0.000000 0.001107 -0.051181 0.394155 11 H -0.044981 0.002763 -0.000032 0.001223 -0.049901 0.387061 12 H 0.394155 -0.051181 0.001107 0.000000 0.002676 -0.038854 13 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 14 H -0.001808 -0.055099 0.400191 -0.000009 0.000029 0.000013 15 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001808 16 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 7 8 9 10 11 12 1 C 0.387061 -0.040295 0.000129 -0.038854 -0.044981 0.394155 2 C -0.049901 0.399453 0.000221 0.002676 0.002763 -0.051181 3 C 0.001223 -0.040923 -0.000010 0.000000 -0.000032 0.001107 4 C -0.000032 -0.000010 -0.040923 0.001107 0.001223 0.000000 5 C 0.002763 0.000221 0.399453 -0.051181 -0.049901 0.002676 6 C -0.044981 0.000129 -0.040295 0.394155 0.387061 -0.038854 7 H 0.508372 -0.000746 0.000056 0.001905 -0.003546 -0.024085 8 H -0.000746 0.460225 0.000982 -0.000009 0.000056 0.002234 9 H 0.000056 0.000982 0.460225 0.002234 -0.000746 -0.000009 10 H 0.001905 -0.000009 0.002234 0.491357 -0.024085 -0.004466 11 H -0.003546 0.000056 -0.000746 -0.024085 0.508372 0.001905 12 H -0.024085 0.002234 -0.000009 -0.004466 0.001905 0.491357 13 H -0.000067 -0.002068 -0.000002 0.000001 0.000001 0.000066 14 H 0.000063 0.002321 0.000001 -0.000005 -0.000001 0.002442 15 H -0.000001 0.000001 0.002321 0.002442 0.000063 -0.000005 16 H 0.000001 -0.000002 -0.002068 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001808 0.000013 -0.000069 2 C -0.051075 -0.055099 0.000029 0.000017 3 C 0.395933 0.400191 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400191 0.395933 5 C 0.000017 0.000029 -0.055099 -0.051075 6 C -0.000069 0.000013 -0.001808 0.002687 7 H -0.000067 0.000063 -0.000001 0.000001 8 H -0.002068 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002068 10 H 0.000001 -0.000005 0.002442 0.000066 11 H 0.000001 -0.000001 0.000063 -0.000067 12 H 0.000066 0.002442 -0.000005 0.000001 13 H 0.468126 -0.021811 0.000000 0.000000 14 H -0.021811 0.471026 0.000000 0.000000 15 H 0.000000 0.000000 0.471026 -0.021811 16 H 0.000000 0.000000 -0.021811 0.468126 Mulliken atomic charges: 1 1 C -0.455293 2 C -0.203886 3 C -0.414733 4 C -0.414733 5 C -0.203886 6 C -0.455293 7 H 0.221916 8 H 0.218433 9 H 0.218433 10 H 0.222658 11 H 0.221916 12 H 0.222658 13 H 0.208258 14 H 0.202648 15 H 0.202648 16 H 0.208258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010719 2 C 0.014546 3 C -0.003827 4 C -0.003827 5 C 0.014546 6 C -0.010719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.102378 2 C 0.011979 3 C -0.131272 4 C -0.131272 5 C 0.011979 6 C 0.102378 7 H -0.038426 8 H 0.017841 9 H 0.017841 10 H -0.029460 11 H -0.038426 12 H -0.029460 13 H 0.032294 14 H 0.034665 15 H 0.034665 16 H 0.032294 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034492 2 C 0.029821 3 C -0.064313 4 C -0.064313 5 C 0.029821 6 C 0.034492 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): = 724.0300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0535 Y= 0.3522 Z= 0.0000 Tot= 0.3562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3297 YY= -38.2348 ZZ= -41.7763 XY= 0.2815 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4506 YY= 0.5455 ZZ= -2.9960 XY= 0.2815 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5040 YYY= 0.2322 ZZZ= 0.0000 XYY= -2.0370 XXY= -0.8134 XXZ= 0.0000 XZZ= 3.0685 YZZ= -7.7159 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.1728 YYYY= -260.5052 ZZZZ= -685.5127 XXXY= -5.9942 XXXZ= 0.0000 YYYX= -6.3250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6640 XXZZ= -115.9356 YYZZ= -134.9467 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3332 N-N= 2.190647897141D+02 E-N=-9.763952042623D+02 KE= 2.312657595774D+02 Exact polarizability: 52.291 -4.393 60.725 0.000 0.000 55.050 Approx polarizability: 49.003 -6.172 51.672 0.000 0.000 39.927 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023137 -0.000068458 0.000005271 2 6 0.000109407 -0.000243700 0.000186410 3 6 -0.000107968 0.000293319 0.000129485 4 6 -0.000107968 0.000293319 -0.000129484 5 6 0.000109407 -0.000243701 -0.000186410 6 6 0.000023137 -0.000068458 -0.000005271 7 1 0.000000709 -0.000006107 -0.000001569 8 1 0.000090321 -0.000032837 0.000020544 9 1 0.000090321 -0.000032837 -0.000020544 10 1 0.000000235 -0.000003434 0.000001109 11 1 0.000000709 -0.000006107 0.000001569 12 1 0.000000235 -0.000003434 -0.000001109 13 1 -0.000009322 0.000020744 0.000017969 14 1 -0.000106518 0.000040474 0.000001728 15 1 -0.000106518 0.000040474 -0.000001728 16 1 -0.000009322 0.000020744 -0.000017969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293319 RMS 0.000101931 This type of calculation cannot be archived. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 6 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 13:08:40 2013.