Entering Link 1 = C:\G09W\l1.exe PID= 3488. 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 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\chair_ts_irc6.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.00936 -1.20595 C -0.62838 1.29495 0. C 0. 1.00936 1.20595 C 0. -1.00936 -1.20595 C 0.62838 -1.29495 0. C 0. -1.00936 1.20595 H -0.52149 1.20701 -2.12617 H -1.69725 1.41705 0. H 1.69725 -1.41705 0. H -1.06506 -1.13062 1.27628 H 0.52149 -1.20701 2.12617 H 1.06506 1.13062 -1.27628 H -0.52149 1.20701 2.12617 H 1.06506 1.13062 1.27628 H -1.06506 -1.13062 -1.27628 H 0.52149 -1.20701 -2.12617 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 0.000000 1.009358 -1.205953 2 6 0 -0.628376 1.294947 0.000000 3 6 0 0.000000 1.009358 1.205953 4 6 0 0.000000 -1.009358 -1.205953 5 6 0 0.628376 -1.294947 0.000000 6 6 0 0.000000 -1.009358 1.205953 7 1 0 -0.521487 1.207011 -2.126174 8 1 0 -1.697255 1.417046 0.000000 9 1 0 1.697255 -1.417046 0.000000 10 1 0 -1.065057 -1.130624 1.276285 11 1 0 0.521487 -1.207011 2.126174 12 1 0 1.065057 1.130624 -1.276285 13 1 0 -0.521487 1.207011 2.126174 14 1 0 1.065057 1.130624 1.276285 15 1 0 -1.065057 -1.130624 -1.276285 16 1 0 0.521487 -1.207011 -2.126174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389511 0.000000 3 C 2.411906 1.389511 0.000000 4 C 2.018717 2.675631 3.145236 0.000000 5 C 2.675631 2.878710 2.675631 1.389511 0.000000 6 C 3.145236 2.675631 2.018717 2.411906 1.389511 7 H 1.076022 2.130675 3.378474 2.455819 3.478878 8 H 2.121604 1.075830 2.121604 3.197254 3.572599 9 H 3.197254 3.572599 3.197254 2.121604 1.075830 10 H 3.446067 2.775425 2.391405 2.703804 2.126880 11 H 4.035754 3.478878 2.455819 3.378474 2.130675 12 H 1.074243 2.126880 2.703804 2.391405 2.775425 13 H 3.378474 2.130675 1.076022 4.035754 3.478878 14 H 2.703804 2.126880 1.074243 3.446067 2.775425 15 H 2.391405 2.775425 3.446067 1.074243 2.126880 16 H 2.455819 3.478878 4.035754 1.076022 2.130675 6 7 8 9 10 6 C 0.000000 7 H 4.035754 0.000000 8 H 3.197254 2.438680 0.000000 9 H 2.121604 4.040929 4.422078 0.000000 10 H 1.074243 4.163740 2.918767 3.056355 0.000000 11 H 1.076022 4.999776 4.040929 2.438680 1.801463 12 H 3.446067 1.801463 3.056355 2.918767 4.020726 13 H 2.455819 4.252349 2.438680 4.040929 2.546040 14 H 2.391405 3.754954 3.056355 2.918767 3.106546 15 H 2.703804 2.546040 2.918767 3.056355 2.552569 16 H 3.378474 2.629695 4.040929 2.438680 3.754954 11 12 13 14 15 11 H 0.000000 12 H 4.163740 0.000000 13 H 2.629695 3.754954 0.000000 14 H 2.546040 2.552569 1.801463 0.000000 15 H 3.754954 3.106546 4.163740 4.020726 0.000000 16 H 4.252349 2.546040 4.999776 4.163740 1.801463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Rotational constants (GHZ): 4.5915537 4.0374157 2.4736751 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 231.8052765142 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) = -231.619320970 A.U. after 10 cycles Convg = 0.5464D-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= 2.59D+01 3.42D+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= 7.86D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 3.09D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17065 -11.17003 -11.16994 -11.16974 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10069 -1.03217 -0.95534 -0.87187 Alpha occ. eigenvalues -- -0.76466 -0.74779 -0.65475 -0.63076 -0.60679 Alpha occ. eigenvalues -- -0.57199 -0.52892 -0.50793 -0.50764 -0.50285 Alpha occ. eigenvalues -- -0.47917 -0.33751 -0.28084 Alpha virt. eigenvalues -- 0.14384 0.20734 0.28015 0.28805 0.30979 Alpha virt. eigenvalues -- 0.32761 0.33087 0.34108 0.37766 0.38001 Alpha virt. eigenvalues -- 0.38445 0.38839 0.41859 0.53013 0.53970 Alpha virt. eigenvalues -- 0.57306 0.57316 0.88004 0.88872 0.89354 Alpha virt. eigenvalues -- 0.93615 0.97951 0.98252 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07486 1.09154 1.12079 1.14736 1.20022 Alpha virt. eigenvalues -- 1.26141 1.28911 1.29542 1.31551 1.33179 Alpha virt. eigenvalues -- 1.34280 1.38377 1.40642 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45996 1.48926 1.61212 1.62742 1.67690 Alpha virt. eigenvalues -- 1.77668 1.95943 2.00125 2.28202 2.30942 Alpha virt. eigenvalues -- 2.75605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374115 0.438459 -0.113093 0.093184 -0.056062 -0.018451 2 C 0.438459 5.304090 0.438459 -0.056062 -0.052770 -0.056062 3 C -0.113093 0.438459 5.374115 -0.018451 -0.056062 0.093184 4 C 0.093184 -0.056062 -0.018451 5.374115 0.438459 -0.113093 5 C -0.056062 -0.052770 -0.056062 0.438459 5.304090 0.438459 6 C -0.018451 -0.056062 0.093184 -0.113093 0.438459 5.374115 7 H 0.387631 -0.044375 0.003388 -0.010606 0.001085 0.000187 8 H -0.042369 0.407644 -0.042369 0.000214 0.000012 0.000214 9 H 0.000214 0.000012 0.000214 -0.042369 0.407644 -0.042369 10 H 0.000462 -0.006412 -0.021096 0.000543 -0.049790 0.397074 11 H 0.000187 0.001085 -0.010606 0.003388 -0.044375 0.387631 12 H 0.397074 -0.049790 0.000543 -0.021096 -0.006412 0.000462 13 H 0.003388 -0.044375 0.387631 0.000187 0.001085 -0.010606 14 H 0.000543 -0.049790 0.397074 0.000462 -0.006412 -0.021096 15 H -0.021096 -0.006412 0.000462 0.397074 -0.049790 0.000543 16 H -0.010606 0.001085 0.000187 0.387631 -0.044375 0.003388 7 8 9 10 11 12 1 C 0.387631 -0.042369 0.000214 0.000462 0.000187 0.397074 2 C -0.044375 0.407644 0.000012 -0.006412 0.001085 -0.049790 3 C 0.003388 -0.042369 0.000214 -0.021096 -0.010606 0.000543 4 C -0.010606 0.000214 -0.042369 0.000543 0.003388 -0.021096 5 C 0.001085 0.000012 0.407644 -0.049790 -0.044375 -0.006412 6 C 0.000187 0.000214 -0.042369 0.397074 0.387631 0.000462 7 H 0.471607 -0.002370 -0.000017 -0.000011 0.000000 -0.024064 8 H -0.002370 0.468827 0.000004 0.000403 -0.000017 0.002277 9 H -0.000017 0.000004 0.468827 0.002277 -0.002370 0.000403 10 H -0.000011 0.000403 0.002277 0.474545 -0.024064 -0.000005 11 H 0.000000 -0.000017 -0.002370 -0.024064 0.471607 -0.000011 12 H -0.024064 0.002277 0.000403 -0.000005 -0.000011 0.474545 13 H -0.000062 -0.002370 -0.000017 -0.000566 -0.000296 -0.000042 14 H -0.000042 0.002277 0.000403 0.000966 -0.000566 0.001869 15 H -0.000566 0.000403 0.002277 0.001869 -0.000042 0.000966 16 H -0.000296 -0.000017 -0.002370 -0.000042 -0.000062 -0.000566 13 14 15 16 1 C 0.003388 0.000543 -0.021096 -0.010606 2 C -0.044375 -0.049790 -0.006412 0.001085 3 C 0.387631 0.397074 0.000462 0.000187 4 C 0.000187 0.000462 0.397074 0.387631 5 C 0.001085 -0.006412 -0.049790 -0.044375 6 C -0.010606 -0.021096 0.000543 0.003388 7 H -0.000062 -0.000042 -0.000566 -0.000296 8 H -0.002370 0.002277 0.000403 -0.000017 9 H -0.000017 0.000403 0.002277 -0.002370 10 H -0.000566 0.000966 0.001869 -0.000042 11 H -0.000296 -0.000566 -0.000042 -0.000062 12 H -0.000042 0.001869 0.000966 -0.000566 13 H 0.471607 -0.024064 -0.000011 0.000000 14 H -0.024064 0.474545 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474545 -0.024064 16 H 0.000000 -0.000011 -0.024064 0.471607 Mulliken atomic charges: 1 1 C -0.433581 2 C -0.224785 3 C -0.433581 4 C -0.433581 5 C -0.224785 6 C -0.433581 7 H 0.218511 8 H 0.207235 9 H 0.207235 10 H 0.223845 11 H 0.218511 12 H 0.223845 13 H 0.218511 14 H 0.223845 15 H 0.223845 16 H 0.218511 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008775 2 C -0.017551 3 C 0.008775 4 C 0.008775 5 C -0.017551 6 C 0.008775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084310 2 C -0.213218 3 C 0.084310 4 C 0.084310 5 C -0.213218 6 C 0.084310 7 H 0.018282 8 H 0.027629 9 H 0.027629 10 H -0.009798 11 H 0.018282 12 H -0.009798 13 H 0.018282 14 H -0.009798 15 H -0.009798 16 H 0.018282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092795 2 C -0.185589 3 C 0.092795 4 C 0.092795 5 C -0.185589 6 C 0.092795 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): = 569.5752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3696 YY= -44.8997 ZZ= -35.6404 XY= 0.0912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6003 YY= -5.9298 ZZ= 3.3295 XY= 0.0912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7939 YYYY= -392.9997 ZZZZ= -308.0345 XXXY= 29.5402 XXXZ= 0.0000 YYYX= 34.9060 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9664 XXZZ= -69.6316 YYZZ= -110.6149 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9738 N-N= 2.318052765142D+02 E-N=-1.001950725402D+03 KE= 2.312270026762D+02 Exact polarizability: 53.577 -8.619 60.360 0.000 0.000 70.894 Approx polarizability: 50.723 -10.897 59.094 0.000 0.000 69.133 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 -0.000077481 0.000158471 0.000111665 2 6 0.000114893 -0.000142081 0.000000000 3 6 -0.000077481 0.000158471 -0.000111665 4 6 0.000077481 -0.000158471 0.000111665 5 6 -0.000114893 0.000142081 0.000000000 6 6 0.000077481 -0.000158471 -0.000111665 7 1 -0.000025244 -0.000014617 0.000035082 8 1 0.000003425 0.000096988 0.000000000 9 1 -0.000003425 -0.000096988 0.000000000 10 1 -0.000011324 -0.000010318 0.000064292 11 1 0.000025244 0.000014617 -0.000035082 12 1 0.000011324 0.000010318 -0.000064292 13 1 -0.000025244 -0.000014617 -0.000035082 14 1 0.000011324 0.000010318 0.000064292 15 1 -0.000011324 -0.000010318 -0.000064292 16 1 0.000025244 0.000014617 0.000035082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158471 RMS 0.000077157 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 0.3147 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 0.002683 0.986491 -1.209447 2 6 0 -0.628376 1.294947 0.006956 3 6 0 -0.002683 1.032225 1.202459 4 6 0 -0.002683 -0.986491 -1.209447 5 6 0 0.628376 -1.294947 0.006956 6 6 0 0.002683 -1.032225 1.202459 7 1 0 -0.519393 1.207738 -2.125052 8 1 0 -1.697255 1.417046 0.002909 9 1 0 1.697255 -1.417046 0.002909 10 1 0 -1.065032 -1.119786 1.273899 11 1 0 0.523581 -1.206283 2.127297 12 1 0 1.065082 1.141463 -1.278670 13 1 0 -0.523581 1.206283 2.127297 14 1 0 1.065032 1.119786 1.273899 15 1 0 -1.065082 -1.141463 -1.278670 16 1 0 0.519393 -1.207738 -2.125052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404642 0.000000 3 C 2.412346 1.374679 0.000000 4 C 1.972990 2.660092 3.145236 0.000000 5 C 2.660092 2.878710 2.691318 1.404642 0.000000 6 C 3.145236 2.691318 2.064458 2.412346 1.374679 7 H 1.076961 2.136572 3.371961 2.433097 3.482278 8 H 2.131894 1.075837 2.111535 3.180939 3.572601 9 H 3.180939 3.572601 3.213665 2.131894 1.075837 10 H 3.426868 2.761656 2.401008 2.704322 2.122135 11 H 4.026594 3.475486 2.478548 3.385133 2.124780 12 H 1.075871 2.131711 2.703342 2.381827 2.789200 13 H 3.385133 2.124780 1.075619 4.026594 3.475486 14 H 2.704322 2.122135 1.073679 3.426868 2.761656 15 H 2.381827 2.789200 3.465489 1.075871 2.131711 16 H 2.433097 3.482278 4.045037 1.076961 2.136572 6 7 8 9 10 6 C 0.000000 7 H 4.045037 0.000000 8 H 3.213665 2.441185 0.000000 9 H 2.111535 4.041192 4.422078 0.000000 10 H 1.073679 4.155473 2.906998 3.055161 0.000000 11 H 1.075619 4.999776 4.040667 2.436176 1.805398 12 H 3.465489 1.797585 3.057596 2.930538 4.020726 13 H 2.478548 4.252351 2.436176 4.040667 2.536150 14 H 2.401008 3.751134 3.055161 2.906998 3.090769 15 H 2.703342 2.555950 2.930538 3.057596 2.552661 16 H 3.371961 2.629373 4.041192 2.441185 3.751134 11 12 13 14 15 11 H 0.000000 12 H 4.172020 0.000000 13 H 2.630024 3.758812 0.000000 14 H 2.536150 2.552661 1.805398 0.000000 15 H 3.758812 3.122394 4.172020 4.020726 0.000000 16 H 4.252351 2.555950 4.999776 4.155473 1.797585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5914599 4.0365793 2.4733449 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 231.8041327803 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) = -231.620549051 A.U. after 10 cycles Convg = 0.7807D-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= 2.57D+01 3.35D+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= 7.82D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655078 -0.012504218 -0.002233516 2 6 -0.000240192 -0.000176140 0.003563219 3 6 -0.001153112 0.012874599 -0.001342319 4 6 -0.001655078 0.012504218 -0.002233516 5 6 0.000240192 0.000176140 0.003563219 6 6 0.001153112 -0.012874599 -0.001342319 7 1 0.000137903 0.000026237 0.000230290 8 1 0.000004956 0.000148624 0.000134801 9 1 -0.000004956 -0.000148624 0.000134801 10 1 0.000342872 0.000590688 -0.000094998 11 1 0.000050841 -0.000035136 -0.000126199 12 1 -0.000333774 0.000328155 -0.000131279 13 1 -0.000050841 0.000035136 -0.000126199 14 1 -0.000342872 -0.000590688 -0.000094998 15 1 0.000333774 -0.000328155 -0.000131279 16 1 -0.000137903 -0.000026237 0.000230290 ------------------------------------------------------------------- Cartesian Forces: Max 0.012874599 RMS 0.003800219 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 = 0.31461 NET REACTION COORDINATE UP TO THIS POINT = 0.31461 # 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 0.005148 0.963730 -1.213313 2 6 0 -0.628616 1.294772 0.013475 3 6 0 -0.005342 1.055424 1.199781 4 6 0 -0.005148 -0.963730 -1.213313 5 6 0 0.628616 -1.294772 0.013475 6 6 0 0.005342 -1.055424 1.199781 7 1 0 -0.517715 1.208863 -2.123359 8 1 0 -1.697096 1.419961 0.005582 9 1 0 1.697096 -1.419961 0.005582 10 1 0 -1.063770 -1.107905 1.272090 11 1 0 0.525979 -1.208329 2.127869 12 1 0 1.063868 1.149478 -1.281512 13 1 0 -0.525979 1.208329 2.127869 14 1 0 1.063770 1.107905 1.272090 15 1 0 -1.063868 -1.149478 -1.281512 16 1 0 0.517715 -1.208863 -2.123359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419948 0.000000 3 C 2.414858 1.361279 0.000000 4 C 1.927488 2.644722 3.146428 0.000000 5 C 2.644722 2.878606 2.707886 1.419948 0.000000 6 C 3.146428 2.707886 2.110875 2.414858 1.361279 7 H 1.077803 2.141434 3.365907 2.410616 3.485444 8 H 2.142775 1.075818 2.102624 3.167077 3.574741 9 H 3.167077 3.574741 3.232946 2.142775 1.075818 10 H 3.407563 2.747058 2.409459 2.705309 2.117357 11 H 4.019030 3.474085 2.503643 3.391964 2.118647 12 H 1.077053 2.136025 2.703493 2.369197 2.800142 13 H 3.391964 2.118647 1.075076 4.019030 3.474085 14 H 2.705309 2.117357 1.072840 3.407563 2.747058 15 H 2.369197 2.800142 3.484090 1.077053 2.136025 16 H 2.410616 3.485444 4.055101 1.077803 2.141434 6 7 8 9 10 6 C 0.000000 7 H 4.055101 0.000000 8 H 3.232946 2.442927 0.000000 9 H 2.102624 4.043327 4.425573 0.000000 10 H 1.072840 4.146644 2.897456 3.053490 0.000000 11 H 1.075076 5.000505 4.044017 2.433187 1.808244 12 H 3.484090 1.792662 3.058218 2.942720 4.017898 13 H 2.503643 4.251236 2.433187 4.044017 2.527156 14 H 2.409459 3.747047 3.053490 2.897456 3.071847 15 H 2.703493 2.562959 2.942720 3.058218 2.553940 16 H 3.365907 2.630116 4.043327 2.442927 3.747047 11 12 13 14 15 11 H 0.000000 12 H 4.180006 0.000000 13 H 2.635689 3.762307 0.000000 14 H 2.527156 2.553940 1.808244 0.000000 15 H 3.762307 3.132484 4.180006 4.017898 0.000000 16 H 4.251236 2.562959 5.000505 4.146644 1.792662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5893054 4.0333579 2.4710814 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 231.7833812091 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) = -231.623974883 A.U. after 11 cycles Convg = 0.3462D-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= 2.51D+01 3.16D+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= 7.72D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.24D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.002545754 -0.022913835 -0.003848790 2 6 -0.000627490 -0.000127999 0.005619921 3 6 -0.001995376 0.023047309 -0.001824258 4 6 -0.002545754 0.022913835 -0.003848790 5 6 0.000627490 0.000127999 0.005619921 6 6 0.001995376 -0.023047309 -0.001824258 7 1 0.000246702 -0.000016851 0.000254362 8 1 -0.000000347 0.000183335 0.000213143 9 1 0.000000347 -0.000183335 0.000213143 10 1 0.000448432 0.000971376 -0.000239020 11 1 0.000100019 -0.000344174 -0.000024732 12 1 -0.000351646 0.000458916 -0.000150627 13 1 -0.000100019 0.000344174 -0.000024732 14 1 -0.000448432 -0.000971376 -0.000239020 15 1 0.000351646 -0.000458916 -0.000150627 16 1 -0.000246702 0.000016851 0.000254362 ------------------------------------------------------------------- Cartesian Forces: Max 0.023047309 RMS 0.006827372 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 = 0.31453 NET REACTION COORDINATE UP TO THIS POINT = 0.62914 # 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 0.007456 0.940528 -1.217018 2 6 0 -0.629226 1.294570 0.019053 3 6 0 -0.007642 1.078650 1.197886 4 6 0 -0.007456 -0.940528 -1.217018 5 6 0 0.629226 -1.294570 0.019053 6 6 0 0.007642 -1.078650 1.197886 7 1 0 -0.515308 1.208389 -2.121795 8 1 0 -1.697286 1.422608 0.007738 9 1 0 1.697286 -1.422608 0.007738 10 1 0 -1.061912 -1.096840 1.269638 11 1 0 0.527504 -1.214058 2.128677 12 1 0 1.062205 1.154530 -1.283325 13 1 0 -0.527504 1.214058 2.128677 14 1 0 1.061912 1.096840 1.269638 15 1 0 -1.062205 -1.154530 -1.283325 16 1 0 0.515308 -1.208389 -2.121795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434775 0.000000 3 C 2.418898 1.350050 0.000000 4 C 1.881116 2.628713 3.147831 0.000000 5 C 2.628713 2.878775 2.725330 1.434775 0.000000 6 C 3.147831 2.725330 2.157355 2.418898 1.350050 7 H 1.078727 2.145608 3.360779 2.386290 3.486831 8 H 2.153735 1.075767 2.095151 3.152771 3.577128 9 H 3.152771 3.577128 3.252618 2.153735 1.075767 10 H 3.387901 2.733135 2.418552 2.705507 2.112583 11 H 4.013273 3.475881 2.531652 3.399216 2.113609 12 H 1.078281 2.139331 2.703098 2.353262 2.807446 13 H 3.399216 2.113609 1.074692 4.013273 3.475881 14 H 2.705507 2.112583 1.072113 3.387901 2.733135 15 H 2.353262 2.807446 3.500801 1.078281 2.139331 16 H 2.386290 3.486831 4.065010 1.078727 2.145608 6 7 8 9 10 6 C 0.000000 7 H 4.065010 0.000000 8 H 3.252618 2.444969 0.000000 9 H 2.095151 4.043838 4.429264 0.000000 10 H 1.072113 4.136988 2.888548 3.051506 0.000000 11 H 1.074692 5.002220 4.049701 2.431104 1.810505 12 H 3.500801 1.787311 3.058350 2.951578 4.012252 13 H 2.531652 4.250493 2.431104 4.049701 2.522656 14 H 2.418552 3.741909 3.051506 2.888548 3.053336 15 H 2.703098 2.566226 2.951578 3.058350 2.553614 16 H 3.360779 2.627352 4.043838 2.444969 3.741909 11 12 13 14 15 11 H 0.000000 12 H 4.187824 0.000000 13 H 2.647411 3.764634 0.000000 14 H 2.522656 2.553614 1.810505 0.000000 15 H 3.764634 3.137655 4.187824 4.012252 0.000000 16 H 4.250493 2.566226 5.002220 4.136988 1.787311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5858097 4.0289833 2.4679956 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 231.7562668410 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) = -231.628973448 A.U. after 11 cycles Convg = 0.3457D-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= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.44D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.62 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 0.002831064 -0.029527885 -0.004528218 2 6 -0.001066623 -0.000350266 0.006005662 3 6 -0.002313818 0.029730310 -0.001544164 4 6 -0.002831064 0.029527885 -0.004528218 5 6 0.001066623 0.000350266 0.006005662 6 6 0.002313818 -0.029730310 -0.001544164 7 1 0.000314702 -0.000206806 0.000274518 8 1 -0.000018616 0.000331036 0.000202959 9 1 0.000018616 -0.000331036 0.000202959 10 1 0.000521285 0.001083206 -0.000278214 11 1 0.000115914 -0.000886344 0.000030366 12 1 -0.000384092 0.000267394 -0.000162910 13 1 -0.000115914 0.000886344 0.000030366 14 1 -0.000521285 -0.001083206 -0.000278214 15 1 0.000384092 -0.000267394 -0.000162910 16 1 -0.000314702 0.000206806 0.000274518 ------------------------------------------------------------------- Cartesian Forces: Max 0.029730310 RMS 0.008737634 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 = 0.31453 NET REACTION COORDINATE UP TO THIS POINT = 0.94367 # 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 0.009461 0.917252 -1.220369 2 6 0 -0.630072 1.294213 0.023527 3 6 0 -0.009638 1.102136 1.196751 4 6 0 -0.009461 -0.917252 -1.220369 5 6 0 0.630072 -1.294213 0.023527 6 6 0 0.009638 -1.102136 1.196751 7 1 0 -0.512737 1.205760 -2.120225 8 1 0 -1.697568 1.426194 0.009130 9 1 0 1.697568 -1.426194 0.009130 10 1 0 -1.059464 -1.087483 1.267444 11 1 0 0.528701 -1.224557 2.129476 12 1 0 1.060173 1.156108 -1.284747 13 1 0 -0.528701 1.224557 2.129476 14 1 0 1.059464 1.087483 1.267444 15 1 0 -1.060173 -1.156108 -1.284747 16 1 0 0.512737 -1.205760 -2.120225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448579 0.000000 3 C 2.424256 1.341001 0.000000 4 C 1.834601 2.612090 3.149666 0.000000 5 C 2.612090 2.878874 2.743751 1.448579 0.000000 6 C 3.149666 2.743751 2.204356 2.424256 1.341001 7 H 1.079661 2.148782 3.356512 2.360128 3.485908 8 H 2.164403 1.075720 2.089154 3.138966 3.580325 9 H 3.138966 3.580325 3.273752 2.164403 1.075720 10 H 3.369092 2.721064 2.429314 2.705680 2.108222 11 H 4.009790 3.481663 2.563841 3.406687 2.109537 12 H 1.079440 2.141864 2.702821 2.333899 2.810809 13 H 3.406687 2.109537 1.074425 4.009790 3.481663 14 H 2.705680 2.108222 1.071538 3.369092 2.721064 15 H 2.333899 2.810809 3.515839 1.079440 2.141864 16 H 2.360128 3.485908 4.074505 1.079661 2.148782 6 7 8 9 10 6 C 0.000000 7 H 4.074505 0.000000 8 H 3.273752 2.446746 0.000000 9 H 2.089154 4.043116 4.434306 0.000000 10 H 1.071538 4.127248 2.882552 3.049477 0.000000 11 H 1.074425 5.005096 4.059386 2.429563 1.812224 12 H 3.515839 1.781722 3.058136 2.957816 4.005028 13 H 2.563841 4.249772 2.429563 4.059386 2.523953 14 H 2.429314 3.736590 3.049477 2.882552 3.036501 15 H 2.702821 2.564397 2.957816 3.058136 2.553114 16 H 3.356512 2.620502 4.043116 2.446746 3.736590 11 12 13 14 15 11 H 0.000000 12 H 4.196063 0.000000 13 H 2.667631 3.766447 0.000000 14 H 2.523953 2.553114 1.812224 0.000000 15 H 3.766447 3.137230 4.196063 4.005028 0.000000 16 H 4.249772 2.564397 5.005096 4.127248 1.781722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5814760 4.0225063 2.4638113 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 231.7192566377 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) = -231.634844536 A.U. after 11 cycles Convg = 0.3002D-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= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-14 2.35D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.56 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 0.002622975 -0.032318250 -0.004374299 2 6 -0.001440014 -0.000630972 0.005131560 3 6 -0.002216850 0.033043490 -0.000816146 4 6 -0.002622975 0.032318250 -0.004374299 5 6 0.001440014 0.000630972 0.005131559 6 6 0.002216850 -0.033043490 -0.000816146 7 1 0.000348081 -0.000492635 0.000263334 8 1 -0.000029758 0.000478111 0.000112156 9 1 0.000029758 -0.000478111 0.000112156 10 1 0.000576396 0.000944326 -0.000246699 11 1 0.000108643 -0.001594026 0.000065957 12 1 -0.000389346 -0.000098834 -0.000135863 13 1 -0.000108643 0.001594026 0.000065957 14 1 -0.000576396 -0.000944326 -0.000246699 15 1 0.000389346 0.000098834 -0.000135863 16 1 -0.000348081 0.000492635 0.000263334 ------------------------------------------------------------------- Cartesian Forces: Max 0.033043490 RMS 0.009577400 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 = 0.31451 NET REACTION COORDINATE UP TO THIS POINT = 1.25818 # 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 0.011136 0.894246 -1.223229 2 6 0 -0.631106 1.293676 0.026874 3 6 0 -0.011367 1.125941 1.196270 4 6 0 -0.011136 -0.894246 -1.223229 5 6 0 0.631106 -1.293676 0.026874 6 6 0 0.011367 -1.125941 1.196270 7 1 0 -0.510056 1.200718 -2.118774 8 1 0 -1.697882 1.430764 0.009500 9 1 0 1.697882 -1.430764 0.009500 10 1 0 -1.056508 -1.080463 1.265809 11 1 0 0.529643 -1.240801 2.130207 12 1 0 1.057995 1.154228 -1.285741 13 1 0 -0.529643 1.240801 2.130207 14 1 0 1.056508 1.080463 1.265809 15 1 0 -1.057995 -1.154228 -1.285741 16 1 0 0.510056 -1.200718 -2.118774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461087 0.000000 3 C 2.430672 1.334054 0.000000 4 C 1.788631 2.595019 3.152005 0.000000 5 C 2.595019 2.878814 2.763115 1.461087 0.000000 6 C 3.152005 2.763115 2.251997 2.430672 1.334054 7 H 1.080540 2.151069 3.353178 2.332337 3.482536 8 H 2.174445 1.075688 2.084628 3.125764 3.584279 9 H 3.125764 3.584279 3.296467 2.174445 1.075688 10 H 3.351813 2.711543 2.442412 2.706065 2.104391 11 H 4.009091 3.492123 2.601230 3.414393 2.106443 12 H 1.080469 2.143704 2.702724 2.311535 2.810236 13 H 3.414393 2.106443 1.074263 4.009091 3.492123 14 H 2.706065 2.104391 1.071103 3.351813 2.711543 15 H 2.311535 2.810236 3.529162 1.080469 2.143704 16 H 2.332337 3.482536 4.083472 1.080540 2.151069 6 7 8 9 10 6 C 0.000000 7 H 4.083472 0.000000 8 H 3.296467 2.448142 0.000000 9 H 2.084628 4.040945 4.440670 0.000000 10 H 1.071103 4.117985 2.880266 3.047571 0.000000 11 H 1.074263 5.009574 4.073883 2.428635 1.813496 12 H 3.529162 1.776201 3.057610 2.961298 3.996921 13 H 2.601230 4.249215 2.428635 4.073883 2.532398 14 H 2.442412 3.731486 3.047571 2.880266 3.022324 15 H 2.702724 2.557333 2.961298 3.057610 2.552616 16 H 3.353178 2.609123 4.040945 2.448142 3.731486 11 12 13 14 15 11 H 0.000000 12 H 4.205238 0.000000 13 H 2.698228 3.767863 0.000000 14 H 2.532398 2.552616 1.813496 0.000000 15 H 3.767863 3.131515 4.205238 3.996921 0.000000 16 H 4.249215 2.557333 5.009574 4.117985 1.776201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5767729 4.0131704 2.4584344 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 231.6697126678 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) = -231.640998982 A.U. after 11 cycles Convg = 0.2394D-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= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-14 2.12D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002159490 -0.031805503 -0.003617492 2 6 -0.001644625 -0.000896720 0.003711599 3 6 -0.001966517 0.033784239 -0.000122432 4 6 -0.002159490 0.031805503 -0.003617492 5 6 0.001644625 0.000896720 0.003711599 6 6 0.001966517 -0.033784239 -0.000122432 7 1 0.000352069 -0.000771118 0.000224641 8 1 -0.000029153 0.000598505 -0.000025637 9 1 0.000029153 -0.000598505 -0.000025637 10 1 0.000600001 0.000637280 -0.000156542 11 1 0.000094156 -0.002332675 0.000070812 12 1 -0.000357761 -0.000476154 -0.000084950 13 1 -0.000094156 0.002332675 0.000070812 14 1 -0.000600001 -0.000637280 -0.000156542 15 1 0.000357761 0.000476153 -0.000084950 16 1 -0.000352069 0.000771118 0.000224641 ------------------------------------------------------------------- Cartesian Forces: Max 0.033784239 RMS 0.009573440 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= -0.0032888723 Current lowest Hessian eigenvalue = 0.0004594400 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 = 0.31449 NET REACTION COORDINATE UP TO THIS POINT = 1.57267 # 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 0.012500 0.872023 -1.225480 2 6 0 -0.632266 1.292969 0.029179 3 6 0 -0.012916 1.150202 1.196250 4 6 0 -0.012500 -0.872023 -1.225480 5 6 0 0.632266 -1.292969 0.029179 6 6 0 0.012916 -1.150202 1.196250 7 1 0 -0.507296 1.193455 -2.117525 8 1 0 -1.698150 1.436330 0.008650 9 1 0 1.698150 -1.436330 0.008650 10 1 0 -1.053112 -1.076277 1.265016 11 1 0 0.530448 -1.263549 2.130703 12 1 0 1.055898 1.149333 -1.286241 13 1 0 -0.530448 1.263549 2.130703 14 1 0 1.053112 1.076277 1.265016 15 1 0 -1.055898 -1.149333 -1.286241 16 1 0 0.507296 -1.193455 -2.117525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472102 0.000000 3 C 2.437787 1.328922 0.000000 4 C 1.744225 2.577881 3.155023 0.000000 5 C 2.577881 2.878562 2.783415 1.472102 0.000000 6 C 3.155023 2.783415 2.300548 2.437787 1.328922 7 H 1.081319 2.152640 3.350730 2.303643 3.476959 8 H 2.183539 1.075678 2.081413 3.113357 3.588919 9 H 3.113357 3.588919 3.320887 2.183539 1.075678 10 H 3.336760 2.705131 2.458443 2.706873 2.101130 11 H 4.011596 3.507719 2.644738 3.422286 2.104195 12 H 1.081329 2.144961 2.702800 2.287148 2.806177 13 H 3.422286 2.104195 1.074192 4.011596 3.507719 14 H 2.706873 2.101130 1.070798 3.336760 2.705131 15 H 2.287148 2.806177 3.540965 1.081329 2.144961 16 H 2.303643 3.476959 4.091999 1.081319 2.152640 6 7 8 9 10 6 C 0.000000 7 H 4.091999 0.000000 8 H 3.320887 2.449029 0.000000 9 H 2.081413 4.037374 4.448263 0.000000 10 H 1.070798 4.109889 2.882313 3.045905 0.000000 11 H 1.074192 5.016097 4.093789 2.428269 1.814427 12 H 3.540965 1.771032 3.056778 2.962244 3.988756 13 H 2.644738 4.248869 2.428269 4.093789 2.548996 14 H 2.458443 3.726954 3.045905 2.882313 3.011589 15 H 2.702800 2.545713 2.962244 3.056778 2.552304 16 H 3.350730 2.593595 4.037374 2.449029 3.726954 11 12 13 14 15 11 H 0.000000 12 H 4.215875 0.000000 13 H 2.740753 3.768958 0.000000 14 H 2.548996 2.552304 1.814427 0.000000 15 H 3.768958 3.121466 4.215875 3.988756 0.000000 16 H 4.248869 2.545713 5.016097 4.109889 1.771032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5723536 3.9997748 2.4516640 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 231.6026444437 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) = -231.647006482 A.U. after 11 cycles Convg = 0.1850D-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= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655553 -0.028688128 -0.002543580 2 6 -0.001667709 -0.001045303 0.002286042 3 6 -0.001747951 0.032806953 0.000279274 4 6 -0.001655553 0.028688128 -0.002543580 5 6 0.001667709 0.001045303 0.002286042 6 6 0.001747951 -0.032806953 0.000279274 7 1 0.000335195 -0.000946076 0.000174224 8 1 -0.000015869 0.000679437 -0.000173966 9 1 0.000015869 -0.000679437 -0.000173966 10 1 0.000594157 0.000258930 -0.000032318 11 1 0.000083879 -0.002979990 0.000032005 12 1 -0.000293808 -0.000739020 -0.000021681 13 1 -0.000083879 0.002979990 0.000032006 14 1 -0.000594157 -0.000258930 -0.000032318 15 1 0.000293808 0.000739020 -0.000021681 16 1 -0.000335195 0.000946076 0.000174224 ------------------------------------------------------------------- Cartesian Forces: Max 0.032806953 RMS 0.008972693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31447 NET REACTION COORDINATE UP TO THIS POINT = 1.88714 # 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 0.013616 0.851276 -1.227028 2 6 0 -0.633496 1.292171 0.030581 3 6 0 -0.014409 1.175153 1.196463 4 6 0 -0.013616 -0.851276 -1.227028 5 6 0 0.633496 -1.292171 0.030581 6 6 0 0.014409 -1.175153 1.196463 7 1 0 -0.504467 1.184632 -2.116486 8 1 0 -1.698298 1.442900 0.006453 9 1 0 1.698298 -1.442900 0.006453 10 1 0 -1.049310 -1.075316 1.265309 11 1 0 0.531287 -1.293371 2.130672 12 1 0 1.054086 1.142267 -1.286145 13 1 0 -0.531287 1.293371 2.130672 14 1 0 1.049310 1.075316 1.265309 15 1 0 -1.054086 -1.142267 -1.286145 16 1 0 0.504467 -1.184632 -2.116486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481460 0.000000 3 C 2.445198 1.325233 0.000000 4 C 1.702770 2.561288 3.159070 0.000000 5 C 2.561288 2.878210 2.804773 1.481460 0.000000 6 C 3.159070 2.804773 2.350482 2.445198 1.325233 7 H 1.081976 2.153628 3.349012 2.275300 3.469785 8 H 2.191380 1.075688 2.079254 3.102076 3.594226 9 H 3.102076 3.594226 3.347192 2.191380 1.075688 10 H 3.324653 2.702305 2.477977 2.708247 2.098432 11 H 4.017667 3.528757 2.695207 3.430236 2.102577 12 H 1.082011 2.145734 2.702982 2.262233 2.799492 13 H 3.430236 2.102577 1.074190 4.017667 3.528757 14 H 2.708247 2.098432 1.070610 3.324653 2.702305 15 H 2.262233 2.799492 3.551719 1.082011 2.145734 16 H 2.275300 3.469785 4.100421 1.081976 2.153628 6 7 8 9 10 6 C 0.000000 7 H 4.100421 0.000000 8 H 3.347192 2.449246 0.000000 9 H 2.079254 4.032737 4.456985 0.000000 10 H 1.070610 4.103750 2.889173 3.044535 0.000000 11 H 1.074190 5.025101 4.119531 2.428288 1.815127 12 H 3.551719 1.766451 3.055620 2.961235 3.981441 13 H 2.695207 4.248635 2.428288 4.119531 2.574467 14 H 2.477977 3.723267 3.044535 2.889173 3.004901 15 H 2.702982 2.531009 2.961235 3.055620 2.552337 16 H 3.349012 2.575142 4.032737 2.449246 3.723267 11 12 13 14 15 11 H 0.000000 12 H 4.228510 0.000000 13 H 2.796480 3.769732 0.000000 14 H 2.574467 2.552337 1.815127 0.000000 15 H 3.769732 3.108615 4.228510 3.981441 0.000000 16 H 4.248635 2.531009 5.025101 4.103750 1.766451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5689348 3.9805613 2.4431120 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 231.5064320110 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) = -231.652578771 A.U. after 11 cycles Convg = 0.1613D-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= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.77D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245742 -0.023716097 -0.001400297 2 6 -0.001558273 -0.000969438 0.001131330 3 6 -0.001641936 0.030787487 0.000352161 4 6 -0.001245742 0.023716097 -0.001400297 5 6 0.001558273 0.000969438 0.001131330 6 6 0.001641936 -0.030787487 0.000352161 7 1 0.000306485 -0.000963762 0.000128971 8 1 0.000005160 0.000717519 -0.000302967 9 1 -0.000005160 -0.000717519 -0.000302967 10 1 0.000566822 -0.000116638 0.000098758 11 1 0.000082542 -0.003446987 -0.000054615 12 1 -0.000210894 -0.000830613 0.000046660 13 1 -0.000082542 0.003446987 -0.000054615 14 1 -0.000566822 0.000116638 0.000098758 15 1 0.000210894 0.000830613 0.000046660 16 1 -0.000306485 0.000963762 0.000128971 ------------------------------------------------------------------- Cartesian Forces: Max 0.030787487 RMS 0.007999797 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 2.20155 # 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 0.014578 0.832895 -1.227806 2 6 0 -0.634763 1.291471 0.031236 3 6 0 -0.015988 1.201072 1.196689 4 6 0 -0.014578 -0.832895 -1.227806 5 6 0 0.634763 -1.291471 0.031236 6 6 0 0.015988 -1.201072 1.196689 7 1 0 -0.501552 1.175333 -2.115587 8 1 0 -1.698282 1.450465 0.002864 9 1 0 1.698282 -1.450465 0.002864 10 1 0 -1.045110 -1.077937 1.266877 11 1 0 0.532380 -1.330552 2.129723 12 1 0 1.052743 1.134166 -1.285306 13 1 0 -0.532380 1.330552 2.129723 14 1 0 1.045110 1.077937 1.266877 15 1 0 -1.052743 -1.134166 -1.285306 16 1 0 0.501552 -1.175333 -2.115587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489000 0.000000 3 C 2.452481 1.322624 0.000000 4 C 1.666045 2.546124 3.164680 0.000000 5 C 2.546124 2.878070 2.827460 1.489000 0.000000 6 C 3.164680 2.827460 2.402357 2.452481 1.322624 7 H 1.082501 2.154085 3.347776 2.249061 3.461962 8 H 2.197687 1.075712 2.077866 3.092432 3.600294 9 H 3.092432 3.600294 3.375587 2.197687 1.075712 10 H 3.316271 2.703569 2.501580 2.710255 2.096277 11 H 4.027607 3.555401 2.753249 3.437997 2.101346 12 H 1.082524 2.146091 2.703140 2.238706 2.791362 13 H 3.437997 2.101346 1.074234 4.027607 3.555401 14 H 2.710255 2.096277 1.070522 3.316271 2.703569 15 H 2.238706 2.791362 3.562092 1.082524 2.146091 16 H 2.249061 3.461962 4.109297 1.082501 2.154085 6 7 8 9 10 6 C 0.000000 7 H 4.109297 0.000000 8 H 3.375587 2.448610 0.000000 9 H 2.077866 4.027644 4.466770 0.000000 10 H 1.070522 4.100456 2.901237 3.043469 0.000000 11 H 1.074234 5.036976 4.151318 2.428423 1.815708 12 H 3.562092 1.762638 3.054106 2.959124 3.975930 13 H 2.753249 4.248258 2.428423 4.151318 2.609255 14 H 2.501580 3.720579 3.043469 2.901237 3.002801 15 H 2.703140 2.515345 2.959124 3.054106 2.552814 16 H 3.347776 2.555748 4.027644 2.448610 3.720579 11 12 13 14 15 11 H 0.000000 12 H 4.243588 0.000000 13 H 2.866215 3.770094 0.000000 14 H 2.609255 2.552814 1.815708 0.000000 15 H 3.770094 3.094899 4.243588 3.975930 0.000000 16 H 4.248258 2.515345 5.036976 4.100456 1.762638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5672053 3.9532915 2.4321902 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 231.3601871102 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) = -231.657551878 A.U. after 11 cycles Convg = 0.1700D-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= 2.20D+01 2.48D+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= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.80D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980404 -0.017771251 -0.000375986 2 6 -0.001388889 -0.000589318 0.000333195 3 6 -0.001657286 0.028197070 0.000190789 4 6 -0.000980404 0.017771251 -0.000375986 5 6 0.001388889 0.000589318 0.000333195 6 6 0.001657286 -0.028197070 0.000190789 7 1 0.000274672 -0.000826702 0.000098376 8 1 0.000025524 0.000715415 -0.000393044 9 1 -0.000025524 -0.000715415 -0.000393044 10 1 0.000525346 -0.000444165 0.000212591 11 1 0.000088488 -0.003679889 -0.000180397 12 1 -0.000123552 -0.000760784 0.000114477 13 1 -0.000088488 0.003679889 -0.000180397 14 1 -0.000525346 0.000444165 0.000212591 15 1 0.000123552 0.000760784 0.000114477 16 1 -0.000274672 0.000826702 0.000098376 ------------------------------------------------------------------- Cartesian Forces: Max 0.028197070 RMS 0.006871766 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 2.51587 # 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 0.015493 0.817840 -1.227784 2 6 0 -0.636062 1.291206 0.031299 3 6 0 -0.017802 1.228105 1.196743 4 6 0 -0.015493 -0.817840 -1.227784 5 6 0 0.636062 -1.291206 0.031299 6 6 0 0.017802 -1.228105 1.196743 7 1 0 -0.498500 1.166903 -2.114711 8 1 0 -1.698119 1.458950 -0.002036 9 1 0 1.698119 -1.458950 -0.002036 10 1 0 -1.040518 -1.084463 1.269789 11 1 0 0.533976 -1.374681 2.127440 12 1 0 1.052022 1.126281 -1.283547 13 1 0 -0.533976 1.374681 2.127440 14 1 0 1.040518 1.084463 1.269789 15 1 0 -1.052022 -1.126281 -1.283547 16 1 0 0.498500 -1.166903 -2.114711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494620 0.000000 3 C 2.459218 1.320790 0.000000 4 C 1.635973 2.533470 3.172416 0.000000 5 C 2.533470 2.878741 2.851793 1.494620 0.000000 6 C 3.172416 2.851793 2.456467 2.459218 1.320790 7 H 1.082900 2.154004 3.346721 2.226913 3.454691 8 H 2.202259 1.075739 2.076975 3.085038 3.607336 9 H 3.085038 3.607336 3.406129 2.202259 1.075739 10 H 3.312369 2.709474 2.529675 2.712865 2.094641 11 H 4.041473 3.587444 2.818714 3.445216 2.100285 12 H 1.082884 2.146077 2.703096 2.218627 2.783180 13 H 3.445216 2.100285 1.074299 4.041473 3.587444 14 H 2.712865 2.094641 1.070518 3.312369 2.709474 15 H 2.218627 2.783180 3.572756 1.082884 2.146077 16 H 2.226913 3.454691 4.119266 1.082900 2.154004 6 7 8 9 10 6 C 0.000000 7 H 4.119266 0.000000 8 H 3.406129 2.446992 0.000000 9 H 2.076975 4.022889 4.477563 0.000000 10 H 1.070518 4.100887 2.918721 3.042682 0.000000 11 H 1.074299 5.051881 4.188840 2.428374 1.816266 12 H 3.572756 1.759716 3.052247 2.956879 3.973115 13 H 2.818714 4.247384 2.428374 4.188840 2.653213 14 H 2.529675 3.718900 3.042682 2.918721 3.005819 15 H 2.703096 2.501182 2.956879 3.052247 2.553705 16 H 3.346721 2.537845 4.022889 2.446992 3.718900 11 12 13 14 15 11 H 0.000000 12 H 4.261223 0.000000 13 H 2.949494 3.769871 0.000000 14 H 2.653213 2.553705 1.816266 0.000000 15 H 3.769871 3.082375 4.261223 3.973115 0.000000 16 H 4.247384 2.501182 5.051881 4.100887 1.759716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5677312 3.9158662 2.4182740 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 231.1371343478 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) = -231.661881309 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000847561 -0.011937301 0.000406536 2 6 -0.001224075 0.000099031 -0.000131116 3 6 -0.001764138 0.025364781 -0.000066461 4 6 -0.000847561 0.011937301 0.000406536 5 6 0.001224075 -0.000099031 -0.000131116 6 6 0.001764138 -0.025364781 -0.000066461 7 1 0.000248255 -0.000593324 0.000082447 8 1 0.000036793 0.000680897 -0.000436015 9 1 -0.000036793 -0.000680897 -0.000436014 10 1 0.000474832 -0.000699624 0.000291090 11 1 0.000097019 -0.003662738 -0.000321729 12 1 -0.000045402 -0.000591439 0.000175248 13 1 -0.000097019 0.003662738 -0.000321729 14 1 -0.000474832 0.000699624 0.000291090 15 1 0.000045402 0.000591439 0.000175248 16 1 -0.000248255 0.000593324 0.000082447 ------------------------------------------------------------------- Cartesian Forces: Max 0.025364781 RMS 0.005799365 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 2.83007 # 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 0.016458 0.806692 -1.227009 2 6 0 -0.637409 1.291823 0.030927 3 6 0 -0.019976 1.256065 1.196504 4 6 0 -0.016458 -0.806692 -1.227009 5 6 0 0.637409 -1.291823 0.030927 6 6 0 0.019976 -1.256065 1.196504 7 1 0 -0.495210 1.160488 -2.113763 8 1 0 -1.697910 1.468155 -0.007985 9 1 0 1.697910 -1.468155 -0.007985 10 1 0 -1.035586 -1.095004 1.273908 11 1 0 0.536279 -1.424125 2.123557 12 1 0 1.051999 1.119622 -1.280747 13 1 0 -0.536279 1.424125 2.123557 14 1 0 1.035586 1.095004 1.273908 15 1 0 -1.051999 -1.119622 -1.280747 16 1 0 0.495210 -1.160488 -2.113763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498432 0.000000 3 C 2.465092 1.319497 0.000000 4 C 1.613720 2.524232 3.182514 0.000000 5 C 2.524232 2.881039 2.877926 1.498432 0.000000 6 C 3.182514 2.877926 2.512448 2.465092 1.319497 7 H 1.083194 2.153407 3.345571 2.210279 3.449108 8 H 2.205133 1.075764 2.076352 3.080297 3.615620 9 H 3.080297 3.615620 3.438503 2.205133 1.075764 10 H 3.313281 2.720384 2.562222 2.715940 2.093479 11 H 4.058700 3.623951 2.890029 3.451526 2.099245 12 H 1.083124 2.145750 2.702688 2.203446 2.776227 13 H 3.451526 2.099245 1.074355 4.058700 3.623951 14 H 2.715940 2.093479 1.070581 3.313281 2.720384 15 H 2.203446 2.776227 3.584094 1.083124 2.145750 16 H 2.210279 3.449108 4.130740 1.083194 2.153407 6 7 8 9 10 6 C 0.000000 7 H 4.130740 0.000000 8 H 3.438503 2.444473 0.000000 9 H 2.076352 4.019184 4.489267 0.000000 10 H 1.070581 4.105553 2.941379 3.042120 0.000000 11 H 1.074355 5.069425 4.230882 2.427920 1.816861 12 H 3.584094 1.757680 3.050147 2.955286 3.973518 13 H 2.890029 4.245711 2.427920 4.230882 2.705037 14 H 2.562222 3.718055 3.042120 2.941379 3.014282 15 H 2.702688 2.490548 2.955286 3.050147 2.554826 16 H 3.345571 2.523462 4.019184 2.444473 3.718055 11 12 13 14 15 11 H 0.000000 12 H 4.280876 0.000000 13 H 3.043504 3.768903 0.000000 14 H 2.705037 2.554826 1.816861 0.000000 15 H 3.768903 3.072624 4.280876 3.973518 0.000000 16 H 4.245711 2.490548 5.069425 4.105553 1.757680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5708136 3.8676175 2.4010908 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 230.8182101842 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) = -231.665622756 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes 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 2.44D+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= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 2.38D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804423 -0.007244221 0.000910797 2 6 -0.001098785 0.000977028 -0.000349528 3 6 -0.001910253 0.022537563 -0.000304628 4 6 -0.000804423 0.007244221 0.000910797 5 6 0.001098785 -0.000977028 -0.000349528 6 6 0.001910253 -0.022537563 -0.000304628 7 1 0.000233698 -0.000354138 0.000074747 8 1 0.000034675 0.000626425 -0.000436908 9 1 -0.000034675 -0.000626425 -0.000436908 10 1 0.000420124 -0.000872872 0.000326029 11 1 0.000106087 -0.003429728 -0.000442388 12 1 0.000013374 -0.000406975 0.000221878 13 1 -0.000106087 0.003429728 -0.000442388 14 1 -0.000420124 0.000872872 0.000326029 15 1 -0.000013374 0.000406975 0.000221878 16 1 -0.000233698 0.000354138 0.000074747 ------------------------------------------------------------------- Cartesian Forces: Max 0.022537563 RMS 0.004924103 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.14427 # 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 0.017548 0.799162 -1.225595 2 6 0 -0.638832 1.293708 0.030265 3 6 0 -0.022594 1.284517 1.195940 4 6 0 -0.017548 -0.799162 -1.225595 5 6 0 0.638832 -1.293708 0.030265 6 6 0 0.022594 -1.284517 1.195940 7 1 0 -0.491522 1.156429 -2.112721 8 1 0 -1.697801 1.477806 -0.014616 9 1 0 1.697801 -1.477806 -0.014616 10 1 0 -1.030408 -1.109271 1.278868 11 1 0 0.539388 -1.476293 2.118126 12 1 0 1.052647 1.114506 -1.276916 13 1 0 -0.539388 1.476293 2.118126 14 1 0 1.030408 1.109271 1.278868 15 1 0 -1.052647 -1.114506 -1.276916 16 1 0 0.491522 -1.156429 -2.112721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500865 0.000000 3 C 2.470023 1.318572 0.000000 4 C 1.598709 2.518588 3.194617 0.000000 5 C 2.518588 2.885681 2.905775 1.500865 0.000000 6 C 3.194617 2.905775 2.569431 2.470023 1.318572 7 H 1.083413 2.152425 3.344180 2.199086 3.445760 8 H 2.206683 1.075788 2.075843 3.078035 3.625350 9 H 3.078035 3.625350 3.472122 2.206683 1.075788 10 H 3.318533 2.736175 2.598613 2.719262 2.092699 11 H 4.078049 3.663369 2.964510 3.456755 2.098187 12 H 1.083285 2.145213 2.701863 2.193188 2.771184 13 H 3.456755 2.098187 1.074375 4.078049 3.663369 14 H 2.719262 2.092699 1.070701 3.318533 2.736175 15 H 2.193188 2.771184 3.596017 1.083285 2.145213 16 H 2.199086 3.445760 4.143642 1.083413 2.152425 6 7 8 9 10 6 C 0.000000 7 H 4.143642 0.000000 8 H 3.472122 2.441401 0.000000 9 H 2.075843 4.016761 4.501750 0.000000 10 H 1.070701 4.114203 2.968414 3.041717 0.000000 11 H 1.074375 5.088621 4.275547 2.427038 1.817503 12 H 3.596017 1.756355 3.048007 2.954608 3.976975 13 H 2.964510 4.243191 2.427038 4.275547 2.762353 14 H 2.598613 3.717710 3.041717 2.968414 3.028018 15 H 2.701863 2.484064 2.954608 3.048007 2.555886 16 H 3.344180 2.513102 4.016761 2.441401 3.717710 11 12 13 14 15 11 H 0.000000 12 H 4.301393 0.000000 13 H 3.143488 3.767197 0.000000 14 H 2.762353 2.555886 1.817503 0.000000 15 H 3.767197 3.066065 4.301393 3.976975 0.000000 16 H 4.243191 2.484064 5.088621 4.114203 1.756355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5764130 3.8101090 2.3810004 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 230.4065548612 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) = -231.668875745 A.U. after 10 cycles Convg = 0.9554D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes 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 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809697 -0.004134140 0.001192262 2 6 -0.001011681 0.001835991 -0.000435359 3 6 -0.002039065 0.019882817 -0.000475049 4 6 -0.000809697 0.004134140 0.001192262 5 6 0.001011681 -0.001835991 -0.000435359 6 6 0.002039065 -0.019882817 -0.000475049 7 1 0.000232046 -0.000178739 0.000068348 8 1 0.000022144 0.000564885 -0.000412051 9 1 -0.000022144 -0.000564885 -0.000412051 10 1 0.000367475 -0.000966787 0.000322678 11 1 0.000117840 -0.003062733 -0.000511778 12 1 0.000051149 -0.000268663 0.000250949 13 1 -0.000117840 0.003062733 -0.000511778 14 1 -0.000367476 0.000966787 0.000322678 15 1 -0.000051149 0.000268663 0.000250949 16 1 -0.000232046 0.000178739 0.000068348 ------------------------------------------------------------------- Cartesian Forces: Max 0.019882817 RMS 0.004257393 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 3.45859 # 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 0.018819 0.794281 -1.223657 2 6 0 -0.640350 1.297027 0.029399 3 6 0 -0.025686 1.313078 1.195077 4 6 0 -0.018819 -0.794281 -1.223657 5 6 0 0.640350 -1.297027 0.029399 6 6 0 0.025686 -1.313078 1.195077 7 1 0 -0.487243 1.154227 -2.111637 8 1 0 -1.697906 1.487676 -0.021653 9 1 0 1.697906 -1.487676 -0.021653 10 1 0 -1.025057 -1.126687 1.284243 11 1 0 0.543310 -1.528800 2.111463 12 1 0 1.053888 1.110567 -1.272159 13 1 0 -0.543310 1.528800 2.111463 14 1 0 1.025057 1.126687 1.284243 15 1 0 -1.053888 -1.110567 -1.272159 16 1 0 0.487243 -1.154227 -2.111637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502467 0.000000 3 C 2.474147 1.317905 0.000000 4 C 1.589007 2.515953 3.208003 0.000000 5 C 2.515953 2.892975 2.935141 1.502467 0.000000 6 C 3.208003 2.935141 2.626657 2.474147 1.317905 7 H 1.083590 2.151248 3.342547 2.191942 3.444437 8 H 2.207432 1.075816 2.075388 3.077576 3.636567 9 H 3.077576 3.636567 3.506483 2.207432 1.075816 10 H 3.327064 2.756269 2.638019 2.722604 2.092182 11 H 4.098148 3.704232 3.039702 3.461002 2.097171 12 H 1.083401 2.144589 2.700692 2.186664 2.767955 13 H 3.461002 2.097171 1.074353 4.098148 3.704232 14 H 2.722604 2.092182 1.070865 3.327064 2.756269 15 H 2.186664 2.767955 3.608116 1.083401 2.144589 16 H 2.191942 3.444437 4.157528 1.083590 2.151248 6 7 8 9 10 6 C 0.000000 7 H 4.157528 0.000000 8 H 3.506483 2.438222 0.000000 9 H 2.075388 4.015291 4.514894 0.000000 10 H 1.070865 4.125992 2.998830 3.041415 0.000000 11 H 1.074353 5.108350 4.321152 2.425895 1.818175 12 H 3.608116 1.755481 3.046038 2.954555 3.982776 13 H 3.039702 4.240049 2.425895 4.321152 2.822762 14 H 2.638019 3.717500 3.041415 2.998830 3.046417 15 H 2.700692 2.480948 2.954555 3.046038 2.556615 16 H 3.342547 2.505710 4.015291 2.438222 3.717500 11 12 13 14 15 11 H 0.000000 12 H 4.321556 0.000000 13 H 3.244943 3.764950 0.000000 14 H 2.822762 2.556615 1.818175 0.000000 15 H 3.764950 3.062051 4.321556 3.982776 0.000000 16 H 4.240049 2.480948 5.108350 4.125992 1.755481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5843140 3.7461942 2.3587792 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 229.9245433700 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) = -231.671727666 A.U. after 10 cycles Convg = 0.8823D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.97D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 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 0.000840815 -0.002357447 0.001342669 2 6 -0.000940896 0.002498779 -0.000473533 3 6 -0.002116386 0.017474160 -0.000585138 4 6 -0.000840815 0.002357447 0.001342669 5 6 0.000940896 -0.002498779 -0.000473533 6 6 0.002116386 -0.017474160 -0.000585138 7 1 0.000239352 -0.000080585 0.000060678 8 1 0.000006732 0.000503476 -0.000378853 9 1 -0.000006732 -0.000503476 -0.000378853 10 1 0.000321733 -0.000996198 0.000295689 11 1 0.000132932 -0.002651961 -0.000526878 12 1 0.000074205 -0.000189757 0.000265366 13 1 -0.000132932 0.002651961 -0.000526878 14 1 -0.000321733 0.000996198 0.000295689 15 1 -0.000074205 0.000189757 0.000265366 16 1 -0.000239352 0.000080585 0.000060678 ------------------------------------------------------------------- Cartesian Forces: Max 0.017474160 RMS 0.003734281 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 = 0.31446 NET REACTION COORDINATE UP TO THIS POINT = 3.77304 # 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 0.020332 0.791044 -1.221255 2 6 0 -0.641960 1.301709 0.028354 3 6 0 -0.029254 1.341543 1.193949 4 6 0 -0.020332 -0.791044 -1.221255 5 6 0 0.641960 -1.301709 0.028354 6 6 0 0.029254 -1.341543 1.193949 7 1 0 -0.482182 1.153127 -2.110570 8 1 0 -1.698269 1.497606 -0.028996 9 1 0 1.698269 -1.497606 -0.028996 10 1 0 -1.019563 -1.146644 1.289713 11 1 0 0.548024 -1.580185 2.103924 12 1 0 1.055683 1.107197 -1.266558 13 1 0 -0.548024 1.580185 2.103924 14 1 0 1.019563 1.146644 1.289713 15 1 0 -1.055683 -1.107197 -1.266558 16 1 0 0.482182 -1.153127 -2.110570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503640 0.000000 3 C 2.477644 1.317424 0.000000 4 C 1.582610 2.515464 3.221989 0.000000 5 C 2.515464 2.902798 2.965792 1.503640 0.000000 6 C 3.221989 2.965792 2.683724 2.477644 1.317424 7 H 1.083746 2.150023 3.340732 2.187233 3.444548 8 H 2.207782 1.075850 2.074985 3.078128 3.649127 9 H 3.078128 3.649127 3.541285 2.207782 1.075850 10 H 3.337810 2.779936 2.679731 2.725779 2.091824 11 H 4.118009 3.745580 3.114129 3.464475 2.096274 12 H 1.083493 2.143974 2.699279 2.182470 2.766007 13 H 3.464475 2.096274 1.074303 4.118009 3.745580 14 H 2.725779 2.091824 1.071062 3.337810 2.779936 15 H 2.182470 2.766007 3.619942 1.083493 2.143974 16 H 2.187233 3.444548 4.171905 1.083746 2.150023 6 7 8 9 10 6 C 0.000000 7 H 4.171905 0.000000 8 H 3.541285 2.435258 0.000000 9 H 2.074985 4.014188 4.528550 0.000000 10 H 1.071062 4.140006 3.031781 3.041180 0.000000 11 H 1.074303 5.127795 4.366690 2.424712 1.818853 12 H 3.619942 1.754848 3.044377 2.954569 3.990109 13 H 3.114129 4.236587 2.424712 4.366690 2.884595 14 H 2.679731 3.717149 3.041180 3.031781 3.068747 15 H 2.699279 2.479985 2.954569 3.044377 2.556831 16 H 3.340732 2.499762 4.014188 2.435258 3.717149 11 12 13 14 15 11 H 0.000000 12 H 4.340495 0.000000 13 H 3.345036 3.762413 0.000000 14 H 2.884595 2.556831 1.818853 0.000000 15 H 3.762413 3.059641 4.340495 3.990109 0.000000 16 H 4.236587 2.479985 5.127795 4.140006 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5943477 3.6785943 2.3352323 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 229.3993370944 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) = -231.674239019 A.U. after 10 cycles Convg = 0.8188D-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 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.90D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889790 -0.001414886 0.001425544 2 6 -0.000866928 0.002895731 -0.000500249 3 6 -0.002136434 0.015320611 -0.000655994 4 6 -0.000889790 0.001414886 0.001425544 5 6 0.000866928 -0.002895731 -0.000500249 6 6 0.002136434 -0.015320611 -0.000655994 7 1 0.000251003 -0.000035672 0.000052969 8 1 -0.000005796 0.000443292 -0.000346949 9 1 0.000005796 -0.000443292 -0.000346949 10 1 0.000283881 -0.000980938 0.000259452 11 1 0.000148719 -0.002258305 -0.000506050 12 1 0.000089633 -0.000153701 0.000271277 13 1 -0.000148719 0.002258305 -0.000506050 14 1 -0.000283881 0.000980938 0.000259452 15 1 -0.000089633 0.000153701 0.000271277 16 1 -0.000251003 0.000035672 0.000052969 ------------------------------------------------------------------- Cartesian Forces: Max 0.015320611 RMS 0.003297134 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 = 0.31453 NET REACTION COORDINATE UP TO THIS POINT = 4.08758 # 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 0.022158 0.788754 -1.218407 2 6 0 -0.643639 1.307545 0.027123 3 6 0 -0.033284 1.369822 1.192580 4 6 0 -0.022158 -0.788754 -1.218407 5 6 0 0.643639 -1.307545 0.027123 6 6 0 0.033284 -1.369822 1.192580 7 1 0 -0.476158 1.152583 -2.109546 8 1 0 -1.698873 1.507433 -0.036654 9 1 0 1.698873 -1.507433 -0.036654 10 1 0 -1.013932 -1.168655 1.295105 11 1 0 0.553526 -1.629796 2.095773 12 1 0 1.058054 1.103886 -1.260121 13 1 0 -0.553526 1.629796 2.095773 14 1 0 1.013932 1.168655 1.295105 15 1 0 -1.058054 -1.103886 -1.260121 16 1 0 0.476158 -1.152583 -2.109546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504584 0.000000 3 C 2.480640 1.317081 0.000000 4 C 1.578130 2.516357 3.236114 0.000000 5 C 2.516357 2.914751 2.997467 1.504584 0.000000 6 C 3.236114 2.997467 2.740454 2.480640 1.317081 7 H 1.083891 2.148818 3.338768 2.183812 3.445508 8 H 2.207937 1.075892 2.074643 3.079024 3.662722 9 H 3.079024 3.662722 3.576309 2.207937 1.075892 10 H 3.350025 2.806503 2.723242 2.728677 2.091556 11 H 4.137091 3.786883 3.187132 3.467355 2.095538 12 H 1.083573 2.143416 2.697682 2.179607 2.764731 13 H 3.467355 2.095538 1.074241 4.137091 3.786883 14 H 2.728677 2.091556 1.071280 3.350025 2.806503 15 H 2.179607 2.764731 3.631134 1.083573 2.143416 16 H 2.183812 3.445508 4.186418 1.083891 2.148818 6 7 8 9 10 6 C 0.000000 7 H 4.186418 0.000000 8 H 3.576309 2.432660 0.000000 9 H 2.074643 4.012895 4.542478 0.000000 10 H 1.071280 4.155598 3.066622 3.040997 0.000000 11 H 1.074241 5.146512 4.411661 2.423642 1.819517 12 H 3.631134 1.754338 3.043086 2.954067 3.998343 13 H 3.187132 4.233017 2.423642 4.411661 2.946925 14 H 2.723242 3.716486 3.040997 3.066622 3.094389 15 H 2.697682 2.480278 2.954067 3.043086 2.556427 16 H 3.338768 2.494131 4.012895 2.432660 3.716486 11 12 13 14 15 11 H 0.000000 12 H 4.357705 0.000000 13 H 3.442456 3.759760 0.000000 14 H 2.946925 2.556427 1.819517 0.000000 15 H 3.759760 3.058133 4.357705 3.998343 0.000000 16 H 4.233017 2.480278 5.146512 4.155598 1.754338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6064316 3.6093350 2.3110088 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 228.8535250465 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) = -231.676453088 A.U. after 10 cycles Convg = 0.7650D-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= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 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 0.000952329 -0.000911484 0.001465274 2 6 -0.000781560 0.003045017 -0.000521040 3 6 -0.002108078 0.013407185 -0.000700404 4 6 -0.000952329 0.000911484 0.001465274 5 6 0.000781560 -0.003045017 -0.000521040 6 6 0.002108078 -0.013407185 -0.000700404 7 1 0.000264186 -0.000016375 0.000046861 8 1 -0.000013671 0.000383072 -0.000318514 9 1 0.000013671 -0.000383072 -0.000318514 10 1 0.000252551 -0.000938996 0.000222909 11 1 0.000162508 -0.001908516 -0.000468699 12 1 0.000101394 -0.000140824 0.000273613 13 1 -0.000162508 0.001908516 -0.000468699 14 1 -0.000252551 0.000938996 0.000222909 15 1 -0.000101394 0.000140824 0.000273613 16 1 -0.000264186 0.000016375 0.000046861 ------------------------------------------------------------------- Cartesian Forces: Max 0.013407185 RMS 0.002915731 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 = 0.31457 NET REACTION COORDINATE UP TO THIS POINT = 4.40214 # 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 0.024379 0.787016 -1.215125 2 6 0 -0.645347 1.314269 0.025695 3 6 0 -0.037752 1.397876 1.190984 4 6 0 -0.024379 -0.787016 -1.215125 5 6 0 0.645347 -1.314269 0.025695 6 6 0 0.037752 -1.397876 1.190984 7 1 0 -0.468993 1.152346 -2.108567 8 1 0 -1.699680 1.516944 -0.044661 9 1 0 1.699680 -1.516944 -0.044661 10 1 0 -1.008164 -1.192382 1.300352 11 1 0 0.559827 -1.677435 2.087165 12 1 0 1.061068 1.100296 -1.252786 13 1 0 -0.559827 1.677435 2.087165 14 1 0 1.008164 1.192382 1.300352 15 1 0 -1.061068 -1.100296 -1.252786 16 1 0 0.468993 -1.152346 -2.108567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505378 0.000000 3 C 2.483217 1.316837 0.000000 4 C 1.574787 2.518062 3.250122 0.000000 5 C 2.518062 2.928329 3.029894 1.505378 0.000000 6 C 3.250122 3.029894 2.796772 2.483217 1.316837 7 H 1.084030 2.147648 3.336658 2.181065 3.446885 8 H 2.207977 1.075939 2.074367 3.079749 3.676938 9 H 3.079749 3.676938 3.611324 2.207977 1.075939 10 H 3.363300 2.835435 2.768231 2.731259 2.091341 11 H 4.155158 3.827845 3.258493 3.469764 2.094961 12 H 1.083645 2.142930 2.695917 2.177512 2.763596 13 H 3.469764 2.094961 1.074177 4.155158 3.827845 14 H 2.731259 2.091341 1.071508 3.363300 2.835435 15 H 2.177512 2.763596 3.641435 1.083645 2.142930 16 H 2.181065 3.446885 4.200888 1.084030 2.147648 6 7 8 9 10 6 C 0.000000 7 H 4.200888 0.000000 8 H 3.611324 2.430479 0.000000 9 H 2.074367 4.010980 4.556328 0.000000 10 H 1.071508 4.172431 3.102854 3.040858 0.000000 11 H 1.074177 5.164329 4.455795 2.422746 1.820150 12 H 3.641435 1.753898 3.042185 2.952513 4.007070 13 H 3.258493 4.229436 2.422746 4.455795 3.009307 14 H 2.768231 3.715417 3.040858 3.102854 3.122929 15 H 2.695917 2.481393 2.952513 3.042185 2.555345 16 H 3.336658 2.488258 4.010980 2.430479 3.715417 11 12 13 14 15 11 H 0.000000 12 H 4.372905 0.000000 13 H 3.536774 3.757081 0.000000 14 H 3.009307 2.555345 1.820150 0.000000 15 H 3.757081 3.057134 4.372905 4.007070 0.000000 16 H 4.229436 2.481393 5.164329 4.172431 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6204944 3.5397970 2.2865802 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 228.3029626217 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) = -231.678404673 A.U. after 10 cycles Convg = 0.7204D-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= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.92D-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 0.001022508 -0.000624516 0.001467715 2 6 -0.000684678 0.003003279 -0.000532016 3 6 -0.002043444 0.011714095 -0.000723898 4 6 -0.001022508 0.000624516 0.001467715 5 6 0.000684678 -0.003003279 -0.000532016 6 6 0.002043444 -0.011714095 -0.000723898 7 1 0.000277367 -0.000006042 0.000042880 8 1 -0.000017445 0.000322095 -0.000292573 9 1 0.000017445 -0.000322095 -0.000292573 10 1 0.000226070 -0.000883664 0.000189892 11 1 0.000173110 -0.001607897 -0.000426517 12 1 0.000110716 -0.000138605 0.000274516 13 1 -0.000173110 0.001607897 -0.000426517 14 1 -0.000226070 0.000883664 0.000189892 15 1 -0.000110716 0.000138605 0.000274516 16 1 -0.000277367 0.000006042 0.000042880 ------------------------------------------------------------------- Cartesian Forces: Max 0.011714095 RMS 0.002576508 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 = 0.31458 NET REACTION COORDINATE UP TO THIS POINT = 4.71672 # 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 0.027080 0.785619 -1.211432 2 6 0 -0.647039 1.321617 0.024065 3 6 0 -0.042634 1.425686 1.189170 4 6 0 -0.027080 -0.785619 -1.211432 5 6 0 0.647039 -1.321617 0.024065 6 6 0 0.042634 -1.425686 1.189170 7 1 0 -0.460516 1.152376 -2.107619 8 1 0 -1.700646 1.525872 -0.053030 9 1 0 1.700646 -1.525872 -0.053030 10 1 0 -1.002269 -1.217630 1.305445 11 1 0 0.566959 -1.723097 2.078186 12 1 0 1.064807 1.096205 -1.244462 13 1 0 -0.566959 1.723097 2.078186 14 1 0 1.002269 1.217630 1.305445 15 1 0 -1.064807 -1.096205 -1.244462 16 1 0 0.460516 -1.152376 -2.107619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506049 0.000000 3 C 2.485445 1.316664 0.000000 4 C 1.572171 2.520168 3.263894 0.000000 5 C 2.520168 2.943013 3.062808 1.506049 0.000000 6 C 3.263894 3.062808 2.852646 2.485445 1.316664 7 H 1.084164 2.146512 3.334388 2.178725 3.448390 8 H 2.207919 1.075989 2.074151 3.079888 3.691309 9 H 3.079888 3.691309 3.646064 2.207919 1.075989 10 H 3.377460 2.866339 2.814523 2.733550 2.091163 11 H 4.172135 3.868266 3.328180 3.471791 2.094519 12 H 1.083712 2.142519 2.693984 2.175907 2.762165 13 H 3.471791 2.094519 1.074113 4.172135 3.868266 14 H 2.733550 2.091163 1.071741 3.377460 2.866339 15 H 2.175907 2.762165 3.650663 1.083712 2.142519 16 H 2.178725 3.448390 4.215256 1.084164 2.146512 6 7 8 9 10 6 C 0.000000 7 H 4.215256 0.000000 8 H 3.646064 2.428736 0.000000 9 H 2.074151 4.008112 4.569675 0.000000 10 H 1.071741 4.190398 3.140062 3.040759 0.000000 11 H 1.074113 5.181217 4.498879 2.422029 1.820742 12 H 3.650663 1.753512 3.041686 2.949422 4.016051 13 H 3.328180 4.225875 2.422029 4.498879 3.071563 14 H 2.814523 3.713894 3.040759 3.140062 3.154151 15 H 2.693984 2.483209 2.949422 3.041686 2.553562 16 H 3.334388 2.481970 4.008112 2.428736 3.713894 11 12 13 14 15 11 H 0.000000 12 H 4.385921 0.000000 13 H 3.627950 3.754416 0.000000 14 H 3.071563 2.553562 1.820742 0.000000 15 H 3.754416 3.056456 4.385921 4.016051 0.000000 16 H 4.225875 2.483209 5.181217 4.190398 1.753512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6364246 3.4709153 2.2622798 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 227.7580241159 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) = -231.680123784 A.U. after 10 cycles Convg = 0.6649D-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= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.90D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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 0.001092554 -0.000447842 0.001436660 2 6 -0.000579597 0.002831785 -0.000530059 3 6 -0.001953263 0.010221186 -0.000730296 4 6 -0.001092554 0.000447842 0.001436660 5 6 0.000579597 -0.002831785 -0.000530059 6 6 0.001953263 -0.010221186 -0.000730296 7 1 0.000289314 0.000001980 0.000040907 8 1 -0.000018152 0.000261010 -0.000267832 9 1 0.000018152 -0.000261010 -0.000267832 10 1 0.000203263 -0.000823449 0.000161226 11 1 0.000180416 -0.001352652 -0.000384756 12 1 0.000117385 -0.000140747 0.000274150 13 1 -0.000180416 0.001352652 -0.000384755 14 1 -0.000203263 0.000823449 0.000161226 15 1 -0.000117385 0.000140747 0.000274150 16 1 -0.000289314 -0.000001980 0.000040907 ------------------------------------------------------------------- Cartesian Forces: Max 0.010221186 RMS 0.002273079 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 5.03131 # 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 0.030338 0.784444 -1.207360 2 6 0 -0.648662 1.329343 0.022241 3 6 0 -0.047903 1.453242 1.187153 4 6 0 -0.030338 -0.784444 -1.207360 5 6 0 0.648662 -1.329343 0.022241 6 6 0 0.047903 -1.453242 1.187153 7 1 0 -0.450574 1.152716 -2.106690 8 1 0 -1.701733 1.533921 -0.061747 9 1 0 1.701733 -1.533921 -0.061747 10 1 0 -0.996263 -1.244301 1.310396 11 1 0 0.574957 -1.766834 2.068890 12 1 0 1.069347 1.091465 -1.235066 13 1 0 -0.574957 1.766834 2.068890 14 1 0 0.996263 1.244301 1.310396 15 1 0 -1.069347 -1.091465 -1.235066 16 1 0 0.450574 -1.152716 -2.106690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506610 0.000000 3 C 2.487388 1.316541 0.000000 4 C 1.570062 2.522368 3.277383 0.000000 5 C 2.522368 2.958321 3.095965 1.506610 0.000000 6 C 3.277383 3.095965 2.908062 2.487388 1.316541 7 H 1.084294 2.145410 3.331945 2.176691 3.449824 8 H 2.207762 1.076041 2.073986 3.079092 3.705360 9 H 3.079092 3.705360 3.680233 2.207762 1.076041 10 H 3.392464 2.898934 2.862048 2.735613 2.091017 11 H 4.188012 3.907982 3.396219 3.473511 2.094182 12 H 1.083776 2.142186 2.691890 2.174651 2.760092 13 H 3.473511 2.094182 1.074051 4.188012 3.907982 14 H 2.735613 2.091017 1.071973 3.392464 2.898934 15 H 2.174651 2.760092 3.658691 1.083776 2.142186 16 H 2.176691 3.449824 4.229526 1.084294 2.145410 6 7 8 9 10 6 C 0.000000 7 H 4.229526 0.000000 8 H 3.680233 2.427448 0.000000 9 H 2.073986 4.004027 4.582056 0.000000 10 H 1.071973 4.209506 3.177890 3.040697 0.000000 11 H 1.074051 5.197206 4.540695 2.421464 1.821287 12 H 3.658691 1.753180 3.041600 2.944357 4.025161 13 H 3.396219 4.222330 2.421464 4.540695 3.133647 14 H 2.862048 3.711900 3.040697 3.177890 3.187994 15 H 2.691890 2.485750 2.944357 3.041600 2.551093 16 H 3.331945 2.475295 4.004027 2.427448 3.711900 11 12 13 14 15 11 H 0.000000 12 H 4.396637 0.000000 13 H 3.716061 3.751797 0.000000 14 H 3.133647 2.551093 1.821287 0.000000 15 H 3.751797 3.056009 4.396637 4.025161 0.000000 16 H 4.222330 2.485750 5.197206 4.209506 1.753180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6540741 3.4033422 2.2383481 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 227.2255435108 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) = -231.681637075 A.U. after 10 cycles Convg = 0.6468D-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= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.87D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 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 0.001154037 -0.000333027 0.001378448 2 6 -0.000470890 0.002582535 -0.000514705 3 6 -0.001845634 0.008908578 -0.000723896 4 6 -0.001154037 0.000333027 0.001378448 5 6 0.000470890 -0.002582535 -0.000514705 6 6 0.001845634 -0.008908578 -0.000723896 7 1 0.000298779 0.000009125 0.000040756 8 1 -0.000016542 0.000201544 -0.000243508 9 1 0.000016542 -0.000201544 -0.000243508 10 1 0.000183537 -0.000763061 0.000136413 11 1 0.000184595 -0.001136749 -0.000345426 12 1 0.000120648 -0.000144169 0.000271919 13 1 -0.000184595 0.001136749 -0.000345426 14 1 -0.000183537 0.000763061 0.000136413 15 1 -0.000120648 0.000144169 0.000271919 16 1 -0.000298779 -0.000009125 0.000040756 ------------------------------------------------------------------- Cartesian Forces: Max 0.008908578 RMS 0.002001799 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 5.34590 # 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 0.034211 0.783416 -1.202946 2 6 0 -0.650165 1.337233 0.020236 3 6 0 -0.053529 1.480537 1.184940 4 6 0 -0.034211 -0.783416 -1.202946 5 6 0 0.650165 -1.337233 0.020236 6 6 0 0.053529 -1.480537 1.184940 7 1 0 -0.439058 1.153429 -2.105761 8 1 0 -1.702906 1.540802 -0.070769 9 1 0 1.702906 -1.540802 -0.070769 10 1 0 -0.990170 -1.272357 1.315212 11 1 0 0.583850 -1.808704 2.059311 12 1 0 1.074738 1.085969 -1.224543 13 1 0 -0.583850 1.808704 2.059311 14 1 0 0.990170 1.272357 1.315212 15 1 0 -1.074738 -1.085969 -1.224543 16 1 0 0.439058 -1.153429 -2.105761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507070 0.000000 3 C 2.489111 1.316452 0.000000 4 C 1.568325 2.524426 3.290571 0.000000 5 C 2.524426 2.973824 3.129145 1.507070 0.000000 6 C 3.290571 3.129145 2.963008 2.489111 1.316452 7 H 1.084420 2.144344 3.329316 2.174935 3.451038 8 H 2.207495 1.076097 2.073857 3.077069 3.718644 9 H 3.077069 3.718644 3.713537 2.207495 1.076097 10 H 3.408325 2.933006 2.910788 2.737524 2.090901 11 H 4.202798 3.946839 3.462641 3.474988 2.093922 12 H 1.083836 2.141938 2.689661 2.173669 2.757108 13 H 3.474988 2.093922 1.073993 4.202798 3.946839 14 H 2.737524 2.090901 1.072201 3.408325 2.933006 15 H 2.173669 2.757108 3.665437 1.083836 2.141938 16 H 2.174935 3.451038 4.243716 1.084420 2.144344 6 7 8 9 10 6 C 0.000000 7 H 4.243716 0.000000 8 H 3.713537 2.426635 0.000000 9 H 2.073857 3.998510 4.593020 0.000000 10 H 1.072201 4.229801 3.216022 3.040668 0.000000 11 H 1.073993 5.212331 4.581014 2.421012 1.821782 12 H 3.665437 1.752904 3.041936 2.936957 4.034340 13 H 3.462641 4.218788 2.421012 4.581014 3.195577 14 H 2.910788 3.709432 3.040668 3.216022 3.224486 15 H 2.689661 2.489084 2.936957 3.041936 2.547989 16 H 3.329316 2.468336 3.998510 2.426635 3.709432 11 12 13 14 15 11 H 0.000000 12 H 4.404975 0.000000 13 H 3.801205 3.749261 0.000000 14 H 3.195577 2.547989 1.821782 0.000000 15 H 3.749261 3.055743 4.404975 4.034340 0.000000 16 H 4.218788 2.489084 5.212331 4.229801 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6732852 3.3375416 2.2149645 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 226.7102514630 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) = -231.682968491 A.U. after 10 cycles Convg = 0.6125D-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= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.74D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.83D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 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 0.001198919 -0.000256316 0.001300720 2 6 -0.000363728 0.002295599 -0.000487085 3 6 -0.001726123 0.007757187 -0.000709094 4 6 -0.001198919 0.000256316 0.001300720 5 6 0.000363728 -0.002295599 -0.000487085 6 6 0.001726123 -0.007757187 -0.000709094 7 1 0.000304567 0.000014970 0.000042306 8 1 -0.000013011 0.000145914 -0.000219277 9 1 0.000013011 -0.000145914 -0.000219277 10 1 0.000166704 -0.000704602 0.000114570 11 1 0.000185633 -0.000954511 -0.000309302 12 1 0.000119735 -0.000147137 0.000267162 13 1 -0.000185633 0.000954511 -0.000309302 14 1 -0.000166704 0.000704602 0.000114570 15 1 -0.000119735 0.000147137 0.000267162 16 1 -0.000304567 -0.000014970 0.000042306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007757187 RMS 0.001759982 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 5.66050 # 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 0.038732 0.782478 -1.198228 2 6 0 -0.651502 1.345107 0.018072 3 6 0 -0.059475 1.507563 1.182537 4 6 0 -0.038732 -0.782478 -1.198228 5 6 0 0.651502 -1.345107 0.018072 6 6 0 0.059475 -1.507563 1.182537 7 1 0 -0.425922 1.154555 -2.104808 8 1 0 -1.704126 1.546277 -0.080027 9 1 0 1.704126 -1.546277 -0.080027 10 1 0 -0.984017 -1.301771 1.319883 11 1 0 0.593640 -1.848772 2.049477 12 1 0 1.080987 1.079660 -1.212880 13 1 0 -0.593640 1.848772 2.049477 14 1 0 0.984017 1.301771 1.319883 15 1 0 -1.080987 -1.079660 -1.212880 16 1 0 0.425922 -1.154555 -2.104808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507435 0.000000 3 C 2.490670 1.316384 0.000000 4 C 1.566873 2.526161 3.303447 0.000000 5 C 2.526161 2.989158 3.162150 1.507435 0.000000 6 C 3.303447 3.162150 3.017471 2.490670 1.316384 7 H 1.084542 2.143319 3.326490 2.173454 3.451923 8 H 2.207106 1.076156 2.073752 3.073599 3.730778 9 H 3.073599 3.730778 3.745704 2.207106 1.076156 10 H 3.425054 2.968373 2.960743 2.739363 2.090816 11 H 4.216514 3.984702 3.527482 3.476272 2.093713 12 H 1.083894 2.141780 2.687337 2.172912 2.753034 13 H 3.476272 2.093713 1.073937 4.216514 3.984702 14 H 2.739363 2.090816 1.072422 3.425054 2.968373 15 H 2.172912 2.753034 3.670863 1.083894 2.141780 16 H 2.173454 3.451923 4.257831 1.084542 2.143319 6 7 8 9 10 6 C 0.000000 7 H 4.257831 0.000000 8 H 3.745704 2.426312 0.000000 9 H 2.073752 3.991408 4.602181 0.000000 10 H 1.072422 4.251296 3.254180 3.040665 0.000000 11 H 1.073937 5.226621 4.619619 2.420635 1.822230 12 H 3.670863 1.752689 3.042686 2.926979 4.043556 13 H 3.527482 4.215229 2.420635 4.619619 3.257396 14 H 2.960743 3.706495 3.040665 3.254180 3.263677 15 H 2.687337 2.493264 2.926979 3.042686 2.544332 16 H 3.326490 2.461225 3.991408 2.426312 3.706495 11 12 13 14 15 11 H 0.000000 12 H 4.410918 0.000000 13 H 3.883487 3.746850 0.000000 14 H 3.257396 2.544332 1.822230 0.000000 15 H 3.746850 3.055617 4.410918 4.043556 0.000000 16 H 4.215229 2.493264 5.226621 4.251296 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6939168 3.2738312 2.1922612 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 226.2154865138 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) = -231.684139509 A.U. after 10 cycles Convg = 0.5587D-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= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220303 -0.000204373 0.001210588 2 6 -0.000263331 0.002000407 -0.000448852 3 6 -0.001598329 0.006749137 -0.000689549 4 6 -0.001220303 0.000204373 0.001210588 5 6 0.000263331 -0.002000407 -0.000448852 6 6 0.001598329 -0.006749137 -0.000689549 7 1 0.000305629 0.000018775 0.000045382 8 1 -0.000007794 0.000096284 -0.000195086 9 1 0.000007794 -0.000096284 -0.000195086 10 1 0.000152712 -0.000648608 0.000094858 11 1 0.000183282 -0.000801131 -0.000276716 12 1 0.000114162 -0.000148477 0.000259375 13 1 -0.000183282 0.000801131 -0.000276716 14 1 -0.000152712 0.000648608 0.000094858 15 1 -0.000114162 0.000148477 0.000259375 16 1 -0.000305629 -0.000018775 0.000045382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749137 RMS 0.001545159 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 5.97508 # 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 0.043892 0.781589 -1.193241 2 6 0 -0.652635 1.352825 0.015779 3 6 0 -0.065696 1.534316 1.179945 4 6 0 -0.043892 -0.781589 -1.193241 5 6 0 0.652635 -1.352825 0.015779 6 6 0 0.065696 -1.534316 1.179945 7 1 0 -0.411208 1.156094 -2.103798 8 1 0 -1.705358 1.550188 -0.089430 9 1 0 1.705358 -1.550188 -0.089430 10 1 0 -0.977834 -1.332504 1.324378 11 1 0 0.604288 -1.887128 2.039406 12 1 0 1.088042 1.072533 -1.200116 13 1 0 -0.604288 1.887128 2.039406 14 1 0 0.977834 1.332504 1.324378 15 1 0 -1.088042 -1.072533 -1.200116 16 1 0 0.411208 -1.156094 -2.103798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507710 0.000000 3 C 2.492112 1.316328 0.000000 4 C 1.565640 2.527453 3.316007 0.000000 5 C 2.527453 3.004043 3.194819 1.507710 0.000000 6 C 3.316007 3.194819 3.071445 2.492112 1.316328 7 H 1.084659 2.142335 3.323462 2.172246 3.452397 8 H 2.206585 1.076218 2.073658 3.068559 3.741482 9 H 3.068559 3.741482 3.776521 2.206585 1.076218 10 H 3.442633 3.004859 3.011896 2.741198 2.090760 11 H 4.229197 4.021470 3.590799 3.477408 2.093534 12 H 1.083949 2.141710 2.684966 2.172346 2.747788 13 H 3.477408 2.093534 1.073886 4.229197 4.021470 14 H 2.741198 2.090760 1.072634 3.442633 3.004859 15 H 2.172346 2.747788 3.674989 1.083949 2.141710 16 H 2.172246 3.452397 4.271852 1.084659 2.142335 6 7 8 9 10 6 C 0.000000 7 H 4.271852 0.000000 8 H 3.776521 2.426482 0.000000 9 H 2.073658 3.982650 4.609265 0.000000 10 H 1.072634 4.273942 3.292121 3.040684 0.000000 11 H 1.073886 5.240094 4.656345 2.420295 1.822631 12 H 3.674989 1.752534 3.043823 2.914339 4.052791 13 H 3.590799 4.211631 2.420295 4.656345 3.319161 14 H 3.011896 3.703101 3.040684 3.292121 3.305587 15 H 2.684966 2.498305 2.914339 3.043823 2.540236 16 H 3.323462 2.454096 3.982650 2.426482 3.703101 11 12 13 14 15 11 H 0.000000 12 H 4.414534 0.000000 13 H 3.963037 3.744602 0.000000 14 H 3.319161 2.540236 1.822631 0.000000 15 H 3.744602 3.055593 4.414534 4.052791 0.000000 16 H 4.211631 2.498305 5.240094 4.273942 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7158621 3.2123935 2.1703227 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 225.7433680688 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) = -231.685169138 A.U. after 10 cycles Convg = 0.4771D-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= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-15 1.70D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001213067 -0.000168688 0.001113766 2 6 -0.000174279 0.001717544 -0.000401728 3 6 -0.001464532 0.005867795 -0.000667787 4 6 -0.001213067 0.000168688 0.001113766 5 6 0.000174279 -0.001717544 -0.000401728 6 6 0.001464532 -0.005867795 -0.000667787 7 1 0.000301123 0.000020037 0.000049649 8 1 -0.000001168 0.000054366 -0.000171013 9 1 0.000001168 -0.000054366 -0.000171013 10 1 0.000141400 -0.000594837 0.000076643 11 1 0.000177243 -0.000672528 -0.000247761 12 1 0.000103939 -0.000147322 0.000248232 13 1 -0.000177243 0.000672528 -0.000247761 14 1 -0.000141400 0.000594837 0.000076643 15 1 -0.000103939 0.000147322 0.000248232 16 1 -0.000301123 -0.000020037 0.000049649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867795 RMS 0.001354755 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 6.28968 # 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 0.049636 0.780714 -1.188018 2 6 0 -0.653547 1.360295 0.013395 3 6 0 -0.072131 1.560806 1.177155 4 6 0 -0.049636 -0.780714 -1.188018 5 6 0 0.653547 -1.360295 0.013395 6 6 0 0.072131 -1.560806 1.177155 7 1 0 -0.395057 1.158001 -2.102691 8 1 0 -1.706566 1.552488 -0.098867 9 1 0 1.706566 -1.552488 -0.098867 10 1 0 -0.971651 -1.364483 1.328642 11 1 0 0.615699 -1.923905 2.029109 12 1 0 1.095790 1.064643 -1.186346 13 1 0 -0.615699 1.923905 2.029109 14 1 0 0.971651 1.364483 1.328642 15 1 0 -1.095790 -1.064643 -1.186346 16 1 0 0.395057 -1.158001 -2.102691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507904 0.000000 3 C 2.493475 1.316278 0.000000 4 C 1.564580 2.528244 3.328252 0.000000 5 C 2.528244 3.018295 3.227038 1.507904 0.000000 6 C 3.328252 3.227038 3.124943 2.493475 1.316278 7 H 1.084769 2.141392 3.320230 2.171303 3.452420 8 H 2.205930 1.076285 2.073567 3.061943 3.750605 9 H 3.061943 3.750605 3.805863 2.205930 1.076285 10 H 3.460993 3.042282 3.064212 2.743078 2.090732 11 H 4.240907 4.057100 3.652690 3.478428 2.093368 12 H 1.084001 2.141722 2.682603 2.171945 2.741401 13 H 3.478428 2.093368 1.073840 4.240907 4.057100 14 H 2.743078 2.090732 1.072833 3.460993 3.042282 15 H 2.171945 2.741401 3.677906 1.084001 2.141722 16 H 2.171303 3.452420 4.285740 1.084769 2.141392 6 7 8 9 10 6 C 0.000000 7 H 4.285740 0.000000 8 H 3.805863 2.427135 0.000000 9 H 2.073567 3.972263 4.614145 0.000000 10 H 1.072833 4.297608 3.329655 3.040719 0.000000 11 H 1.073840 5.252765 4.691109 2.419964 1.822988 12 H 3.677906 1.752436 3.045292 2.899142 4.062035 13 H 3.652690 4.207976 2.419964 4.691109 3.380954 14 H 3.064212 3.699267 3.040719 3.329655 3.350175 15 H 2.682603 2.504168 2.899142 3.045292 2.535839 16 H 3.320230 2.447068 3.972263 2.427135 3.699267 11 12 13 14 15 11 H 0.000000 12 H 4.416000 0.000000 13 H 4.040048 3.742550 0.000000 14 H 3.380954 2.535839 1.822988 0.000000 15 H 3.742550 3.055631 4.416000 4.062035 0.000000 16 H 4.207976 2.504168 5.252765 4.297608 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7390585 3.1532731 2.1491795 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 225.2946987570 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) = -231.686073828 A.U. after 9 cycles Convg = 0.8014D-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= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.48D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.62D-08. Inverted reduced A of dimension 313 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 0.001174435 -0.000143358 0.001014439 2 6 -0.000099880 0.001460106 -0.000347407 3 6 -0.001326258 0.005097558 -0.000645224 4 6 -0.001174435 0.000143358 0.001014439 5 6 0.000099880 -0.001460106 -0.000347407 6 6 0.001326258 -0.005097558 -0.000645224 7 1 0.000290489 0.000018670 0.000054551 8 1 0.000006396 0.000021169 -0.000147202 9 1 -0.000006396 -0.000021169 -0.000147202 10 1 0.000132332 -0.000542782 0.000059533 11 1 0.000167387 -0.000565111 -0.000222303 12 1 0.000089675 -0.000143061 0.000233612 13 1 -0.000167387 0.000565111 -0.000222303 14 1 -0.000132332 0.000542782 0.000059533 15 1 -0.000089675 0.000143061 0.000233612 16 1 -0.000290489 -0.000018670 0.000054551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097558 RMS 0.001185982 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 6.60428 # 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 0.055865 0.779830 -1.182587 2 6 0 -0.654238 1.367471 0.010967 3 6 0 -0.078711 1.587060 1.174155 4 6 0 -0.055865 -0.779830 -1.182587 5 6 0 0.654238 -1.367471 0.010967 6 6 0 0.078711 -1.587060 1.174155 7 1 0 -0.377714 1.160184 -2.101439 8 1 0 -1.707720 1.553239 -0.108210 9 1 0 1.707720 -1.553239 -0.108210 10 1 0 -0.965499 -1.397608 1.332594 11 1 0 0.627724 -1.959296 2.018588 12 1 0 1.104059 1.056107 -1.171725 13 1 0 -0.627724 1.959296 2.018588 14 1 0 0.965499 1.397608 1.332594 15 1 0 -1.104059 -1.056107 -1.171725 16 1 0 0.377714 -1.160184 -2.101439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 C 2.494787 1.316228 0.000000 4 C 1.563657 2.528542 3.340198 0.000000 5 C 2.528542 3.031834 3.258753 1.508024 0.000000 6 C 3.340198 3.258753 3.178021 2.494787 1.316228 7 H 1.084873 2.140489 3.316797 2.170606 3.451989 8 H 2.205147 1.076354 2.073469 3.053870 3.758137 9 H 3.053870 3.758137 3.833702 2.205147 1.076354 10 H 3.480022 3.080462 3.117649 2.745035 2.090730 11 H 4.251747 4.091619 3.713322 3.479361 2.093203 12 H 1.084047 2.141802 2.680300 2.171683 2.734014 13 H 3.479361 2.093203 1.073798 4.251747 4.091619 14 H 2.745035 2.090730 1.073020 3.480022 3.080462 15 H 2.171683 2.734014 3.679786 1.084047 2.141802 16 H 2.170606 3.451989 4.299441 1.084873 2.140489 6 7 8 9 10 6 C 0.000000 7 H 4.299441 0.000000 8 H 3.833702 2.428244 0.000000 9 H 2.073469 3.960386 4.616864 0.000000 10 H 1.073020 4.322080 3.366646 3.040763 0.000000 11 H 1.073798 5.264664 4.723925 2.419616 1.823305 12 H 3.679786 1.752385 3.047015 2.881693 4.071290 13 H 3.713322 4.204249 2.419616 4.723925 3.442889 14 H 3.117649 3.695020 3.040763 3.366646 3.397350 15 H 2.680300 2.510755 2.881693 3.047015 2.531291 16 H 3.316797 2.440242 3.960386 2.428244 3.695020 11 12 13 14 15 11 H 0.000000 12 H 4.415614 0.000000 13 H 4.114792 3.740711 0.000000 14 H 3.442889 2.531291 1.823305 0.000000 15 H 3.740711 3.055689 4.415614 4.071290 0.000000 16 H 4.204249 2.510755 5.264664 4.322080 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7634926 3.0963769 2.1288032 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 224.8688397837 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) = -231.686867451 A.U. after 9 cycles Convg = 0.6155D-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= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104464 -0.000124037 0.000915486 2 6 -0.000041836 0.001234765 -0.000287501 3 6 -0.001184719 0.004423692 -0.000622496 4 6 -0.001104464 0.000124037 0.000915486 5 6 0.000041836 -0.001234765 -0.000287501 6 6 0.001184719 -0.004423692 -0.000622496 7 1 0.000273561 0.000015008 0.000059323 8 1 0.000014208 -0.000003186 -0.000123803 9 1 -0.000014208 0.000003186 -0.000123803 10 1 0.000124785 -0.000492087 0.000043313 11 1 0.000153905 -0.000475540 -0.000199955 12 1 0.000072550 -0.000135379 0.000215633 13 1 -0.000153905 0.000475540 -0.000199955 14 1 -0.000124785 0.000492087 0.000043313 15 1 -0.000072550 0.000135379 0.000215633 16 1 -0.000273561 -0.000015008 0.000059323 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423692 RMS 0.001035940 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 = 0.31461 NET REACTION COORDINATE UP TO THIS POINT = 6.91888 # 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 0.062434 0.778925 -1.176970 2 6 0 -0.654729 1.374352 0.008550 3 6 0 -0.085352 1.613137 1.170923 4 6 0 -0.062434 -0.778925 -1.176970 5 6 0 0.654729 -1.374352 0.008550 6 6 0 0.085352 -1.613137 1.170923 7 1 0 -0.359518 1.162520 -2.099992 8 1 0 -1.708805 1.552595 -0.117312 9 1 0 1.708805 -1.552595 -0.117312 10 1 0 -0.959421 -1.431773 1.336130 11 1 0 0.640164 -1.993547 2.007842 12 1 0 1.112627 1.047106 -1.156455 13 1 0 -0.640164 1.993547 2.007842 14 1 0 0.959421 1.431773 1.336130 15 1 0 -1.112627 -1.047106 -1.156455 16 1 0 0.359518 -1.162520 -2.099992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508083 0.000000 3 C 2.496067 1.316176 0.000000 4 C 1.562846 2.528413 3.351878 0.000000 5 C 2.528413 3.044676 3.289972 1.508083 0.000000 6 C 3.351878 3.289972 3.230786 2.496067 1.316176 7 H 1.084969 2.139619 3.313172 2.170124 3.451140 8 H 2.204252 1.076424 2.073358 3.044569 3.764193 9 H 3.044569 3.764193 3.860104 2.204252 1.076424 10 H 3.499578 3.119238 3.172186 2.747084 2.090752 11 H 4.261854 4.125125 3.772926 3.480227 2.093032 12 H 1.084089 2.141932 2.678102 2.171538 2.725870 13 H 3.480227 2.093032 1.073760 4.261854 4.125125 14 H 2.747084 2.090752 1.073190 3.499578 3.119238 15 H 2.171538 2.725870 3.680879 1.084089 2.141932 16 H 2.170124 3.451140 4.312895 1.084969 2.139619 6 7 8 9 10 6 C 0.000000 7 H 4.312895 0.000000 8 H 3.860104 2.429764 0.000000 9 H 2.073358 3.947256 4.617604 0.000000 10 H 1.073190 4.347088 3.403017 3.040809 0.000000 11 H 1.073760 5.275834 4.754898 2.419237 1.823584 12 H 3.680879 1.752368 3.048904 2.862463 4.080589 13 H 3.772926 4.200436 2.419237 4.754898 3.505130 14 H 3.172186 3.690397 3.040809 3.403017 3.447006 15 H 2.678102 2.517912 2.862463 3.048904 2.526741 16 H 3.313172 2.433685 3.947256 2.429764 3.690397 11 12 13 14 15 11 H 0.000000 12 H 4.413792 0.000000 13 H 4.187619 3.739091 0.000000 14 H 3.505130 2.526741 1.823584 0.000000 15 H 3.739091 3.055729 4.413792 4.080589 0.000000 16 H 4.200436 2.517912 5.275834 4.347088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7891978 3.0414905 2.1091098 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 224.4637479344 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) = -231.687561469 A.U. after 9 cycles Convg = 0.5264D-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= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 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 0.001006140 -0.000107746 0.000818726 2 6 -0.000000226 0.001042680 -0.000223612 3 6 -0.001041138 0.003832336 -0.000599783 4 6 -0.001006140 0.000107746 0.000818726 5 6 0.000000226 -0.001042680 -0.000223612 6 6 0.001041138 -0.003832336 -0.000599783 7 1 0.000250683 0.000009759 0.000063148 8 1 0.000021483 -0.000019352 -0.000100962 9 1 -0.000021483 0.000019352 -0.000100962 10 1 0.000117894 -0.000442561 0.000027894 11 1 0.000137341 -0.000400822 -0.000180146 12 1 0.000054145 -0.000124302 0.000194736 13 1 -0.000137341 0.000400822 -0.000180146 14 1 -0.000117894 0.000442561 0.000027894 15 1 -0.000054145 0.000124302 0.000194736 16 1 -0.000250683 -0.000009759 0.000063148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832336 RMS 0.000901820 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 = 0.31462 NET REACTION COORDINATE UP TO THIS POINT = 7.23350 # 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 0.069168 0.777996 -1.171190 2 6 0 -0.655061 1.380968 0.006205 3 6 0 -0.091955 1.639121 1.167429 4 6 0 -0.069168 -0.777996 -1.171190 5 6 0 0.655061 -1.380968 0.006205 6 6 0 0.091955 -1.639121 1.167429 7 1 0 -0.340884 1.164865 -2.098304 8 1 0 -1.709828 1.550761 -0.126003 9 1 0 1.709828 -1.550761 -0.126003 10 1 0 -0.953478 -1.466886 1.339113 11 1 0 0.652773 -2.026947 1.996866 12 1 0 1.121245 1.037867 -1.140777 13 1 0 -0.652773 2.026947 1.996866 14 1 0 0.953478 1.466886 1.339113 15 1 0 -1.121245 -1.037867 -1.140777 16 1 0 0.340884 -1.164865 -2.098304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 C 2.497326 1.316121 0.000000 4 C 1.562130 2.527975 3.363349 0.000000 5 C 2.527975 3.056912 3.320755 1.508092 0.000000 6 C 3.363349 3.320755 3.283397 2.497326 1.316121 7 H 1.085057 2.138776 3.309365 2.169811 3.449946 8 H 2.203271 1.076495 2.073231 3.034352 3.768980 9 H 3.034352 3.768980 3.885195 2.203271 1.076495 10 H 3.519506 3.158475 3.227844 2.749217 2.090795 11 H 4.271402 4.157769 3.831793 3.481042 2.092851 12 H 1.084124 2.142090 2.676038 2.171490 2.717289 13 H 3.481042 2.092851 1.073727 4.271402 4.157769 14 H 2.749217 2.090795 1.073345 3.519506 3.158475 15 H 2.171490 2.717289 3.681511 1.084124 2.142090 16 H 2.169811 3.449946 4.326049 1.085057 2.138776 6 7 8 9 10 6 C 0.000000 7 H 4.326049 0.000000 8 H 3.885195 2.431644 0.000000 9 H 2.073231 3.933193 4.616652 0.000000 10 H 1.073345 4.372324 3.438724 3.040855 0.000000 11 H 1.073727 5.286343 4.784187 2.418820 1.823828 12 H 3.681511 1.752372 3.050868 2.842040 4.090002 13 H 3.831793 4.196531 2.418820 4.784187 3.567902 14 H 3.227844 3.685434 3.040855 3.438724 3.499071 15 H 2.676038 2.525440 2.842040 3.050868 2.522313 16 H 3.309365 2.427436 3.933193 2.431644 3.685434 11 12 13 14 15 11 H 0.000000 12 H 4.411049 0.000000 13 H 4.258932 3.737676 0.000000 14 H 3.567902 2.522313 1.823828 0.000000 15 H 3.737676 3.055721 4.411049 4.090002 0.000000 16 H 4.196531 2.525440 5.286343 4.372324 1.752372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8162479 2.9883137 2.0899734 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 224.0762628613 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) = -231.688165331 A.U. after 9 cycles Convg = 0.5083D-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= 2.09D+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= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885223 -0.000092493 0.000725267 2 6 0.000026350 0.000880950 -0.000157234 3 6 -0.000897009 0.003310791 -0.000577159 4 6 -0.000885223 0.000092493 0.000725267 5 6 -0.000026350 -0.000880950 -0.000157234 6 6 0.000897009 -0.003310791 -0.000577159 7 1 0.000222762 0.000003836 0.000065256 8 1 0.000027533 -0.000028738 -0.000078796 9 1 -0.000027533 0.000028738 -0.000078796 10 1 0.000110865 -0.000394407 0.000013224 11 1 0.000118543 -0.000338146 -0.000162203 12 1 0.000036176 -0.000110255 0.000171645 13 1 -0.000118543 0.000338146 -0.000162203 14 1 -0.000110865 0.000394407 0.000013224 15 1 -0.000036176 0.000110255 0.000171645 16 1 -0.000222762 -0.000003836 0.000065256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310791 RMS 0.000781188 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 = 0.31462 NET REACTION COORDINATE UP TO THIS POINT = 7.54812 # 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 0.075869 0.777053 -1.165265 2 6 0 -0.655292 1.387359 0.004007 3 6 0 -0.098404 1.665122 1.163638 4 6 0 -0.075869 -0.777053 -1.165265 5 6 0 0.655292 -1.387359 0.004007 6 6 0 0.098404 -1.665122 1.163638 7 1 0 -0.322283 1.167073 -2.096331 8 1 0 -1.710821 1.547928 -0.134081 9 1 0 1.710821 -1.547928 -0.134081 10 1 0 -0.947763 -1.502901 1.341370 11 1 0 0.665268 -2.059792 1.985663 12 1 0 1.129651 1.028657 -1.124958 13 1 0 -0.665268 2.059792 1.985663 14 1 0 0.947763 1.502901 1.341370 15 1 0 -1.129651 -1.028657 -1.124958 16 1 0 0.322283 -1.167073 -2.096331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508067 0.000000 3 C 2.498565 1.316063 0.000000 4 C 1.561497 2.527372 3.374688 0.000000 5 C 2.527372 3.068663 3.351185 1.508067 0.000000 6 C 3.374688 3.351185 3.336053 2.498565 1.316063 7 H 1.085138 2.137953 3.305386 2.169616 3.448506 8 H 2.202237 1.076564 2.073089 3.023566 3.772727 9 H 3.023566 3.772727 3.909099 2.202237 1.076564 10 H 3.539666 3.198075 3.284717 2.751413 2.090855 11 H 4.280588 4.189713 3.890232 3.481817 2.092660 12 H 1.084152 2.142254 2.674113 2.171519 2.708636 13 H 3.481817 2.092660 1.073697 4.280588 4.189713 14 H 2.751413 2.090855 1.073485 3.539666 3.198075 15 H 2.171519 2.708636 3.682063 1.084152 2.142254 16 H 2.169616 3.448506 4.338860 1.085138 2.137953 6 7 8 9 10 6 C 0.000000 7 H 4.338860 0.000000 8 H 3.909099 2.433827 0.000000 9 H 2.073089 3.918567 4.614321 0.000000 10 H 1.073485 4.397474 3.473726 3.040896 0.000000 11 H 1.073697 5.296281 4.811939 2.418366 1.824037 12 H 3.682063 1.752380 3.052828 2.821061 4.099659 13 H 3.890232 4.192524 2.418366 4.811939 3.631488 14 H 3.284717 3.680161 3.040896 3.473726 3.553571 15 H 2.674113 2.533109 2.821061 3.052828 2.518087 16 H 3.305386 2.421509 3.918567 2.433827 3.680161 11 12 13 14 15 11 H 0.000000 12 H 4.407962 0.000000 13 H 4.329123 3.736434 0.000000 14 H 3.631488 2.518087 1.824037 0.000000 15 H 3.736434 3.055648 4.407962 4.099659 0.000000 16 H 4.192524 2.533109 5.296281 4.397474 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8447413 2.9365133 2.0712507 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 223.7026369618 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) = -231.688687036 A.U. after 9 cycles Convg = 0.5347D-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= 2.09D+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= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.52D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 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 0.000749557 -0.000077289 0.000635723 2 6 0.000040452 0.000744019 -0.000089700 3 6 -0.000754268 0.002847945 -0.000554828 4 6 -0.000749557 0.000077289 0.000635723 5 6 -0.000040452 -0.000744019 -0.000089700 6 6 0.000754268 -0.002847945 -0.000554828 7 1 0.000191201 -0.000001804 0.000065091 8 1 0.000032001 -0.000033226 -0.000057376 9 1 -0.000032001 0.000033226 -0.000057376 10 1 0.000103251 -0.000348130 -0.000000767 11 1 0.000098585 -0.000285042 -0.000145446 12 1 0.000020214 -0.000094015 0.000147302 13 1 -0.000098585 0.000285042 -0.000145446 14 1 -0.000103251 0.000348130 -0.000000767 15 1 -0.000020214 0.000094015 0.000147302 16 1 -0.000191201 0.000001804 0.000065091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847945 RMS 0.000672182 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 = 0.31462 NET REACTION COORDINATE UP TO THIS POINT = 7.86274 # 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 0.082328 0.776114 -1.159219 2 6 0 -0.655489 1.393552 0.002042 3 6 0 -0.104559 1.691255 1.159503 4 6 0 -0.082328 -0.776114 -1.159219 5 6 0 0.655489 -1.393552 0.002042 6 6 0 0.104559 -1.691255 1.159503 7 1 0 -0.304219 1.169017 -2.094042 8 1 0 -1.711848 1.544211 -0.141288 9 1 0 1.711848 -1.544211 -0.141288 10 1 0 -0.942419 -1.539846 1.342669 11 1 0 0.677335 -2.092350 1.974251 12 1 0 1.137589 1.019765 -1.109281 13 1 0 -0.677335 2.092350 1.974251 14 1 0 0.942419 1.539846 1.342669 15 1 0 -1.137589 -1.019765 -1.109281 16 1 0 0.304219 -1.169017 -2.094042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508022 0.000000 3 C 2.499776 1.316004 0.000000 4 C 1.560937 2.526754 3.385982 0.000000 5 C 2.526754 3.080034 3.381334 1.508022 0.000000 6 C 3.385982 3.381334 3.388968 2.499776 1.316004 7 H 1.085212 2.137141 3.301235 2.169484 3.446935 8 H 2.201187 1.076632 2.072935 3.012544 3.775616 9 H 3.012544 3.775616 3.931874 2.201187 1.076632 10 H 3.559947 3.237967 3.342989 2.753632 2.090932 11 H 4.289610 4.221083 3.948524 3.482556 2.092464 12 H 1.084174 2.142401 2.672304 2.171606 2.700288 13 H 3.482556 2.092464 1.073668 4.289610 4.221083 14 H 2.753632 2.090932 1.073610 3.559947 3.237967 15 H 2.171606 2.700288 3.682955 1.084174 2.142401 16 H 2.169484 3.446935 4.351299 1.085212 2.137141 6 7 8 9 10 6 C 0.000000 7 H 4.351299 0.000000 8 H 3.931874 2.436275 0.000000 9 H 2.072935 3.903764 4.610862 0.000000 10 H 1.073610 4.422241 3.507928 3.040935 0.000000 11 H 1.073668 5.305748 4.838210 2.417887 1.824215 12 H 3.682955 1.752381 3.054725 2.800135 4.109757 13 H 3.948524 4.188408 2.417887 4.838210 3.696216 14 H 3.342989 3.674589 3.040935 3.507928 3.610695 15 H 2.672304 2.540674 2.800135 3.054725 2.514087 16 H 3.301235 2.415905 3.903764 2.436275 3.674589 11 12 13 14 15 11 H 0.000000 12 H 4.405140 0.000000 13 H 4.398506 3.735312 0.000000 14 H 3.696216 2.514087 1.824215 0.000000 15 H 3.735312 3.055506 4.405140 4.109757 0.000000 16 H 4.188408 2.540674 5.305748 4.422241 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8747785 2.8857855 2.0528110 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 223.3392239074 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) = -231.689133743 A.U. after 9 cycles Convg = 0.6724D-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= 2.08D+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= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608072 -0.000061944 0.000550429 2 6 0.000045395 0.000625444 -0.000022089 3 6 -0.000615411 0.002434672 -0.000533311 4 6 -0.000608072 0.000061944 0.000550429 5 6 -0.000045395 -0.000625444 -0.000022089 6 6 0.000615411 -0.002434672 -0.000533311 7 1 0.000157731 -0.000006324 0.000062381 8 1 0.000035062 -0.000034831 -0.000036704 9 1 -0.000035062 0.000034831 -0.000036704 10 1 0.000095132 -0.000304442 -0.000014182 11 1 0.000078665 -0.000239473 -0.000129254 12 1 0.000007464 -0.000076615 0.000122729 13 1 -0.000078665 0.000239473 -0.000129254 14 1 -0.000095132 0.000304442 -0.000014182 15 1 -0.000007464 0.000076615 0.000122729 16 1 -0.000157731 0.000006324 0.000062381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434672 RMS 0.000573616 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 = 0.31461 NET REACTION COORDINATE UP TO THIS POINT = 8.17735 # 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 0.088334 0.775203 -1.153085 2 6 0 -0.655722 1.399528 0.000416 3 6 0 -0.110253 1.717633 1.154968 4 6 0 -0.088334 -0.775203 -1.153085 5 6 0 0.655722 -1.399528 0.000416 6 6 0 0.110253 -1.717633 1.154968 7 1 0 -0.287226 1.170595 -2.091411 8 1 0 -1.713004 1.539572 -0.147294 9 1 0 1.713004 -1.539572 -0.147294 10 1 0 -0.937647 -1.577844 1.342710 11 1 0 0.688627 -2.124812 1.962677 12 1 0 1.144816 1.011495 -1.094050 13 1 0 -0.688627 2.124812 1.962677 14 1 0 0.937647 1.577844 1.342710 15 1 0 -1.144816 -1.011495 -1.094050 16 1 0 0.287226 -1.170595 -2.091411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507967 0.000000 3 C 2.500943 1.315947 0.000000 4 C 1.560440 2.526252 3.397326 0.000000 5 C 2.526252 3.091052 3.411217 1.507967 0.000000 6 C 3.397326 3.411217 3.442336 2.500943 1.315947 7 H 1.085282 2.136338 3.296900 2.169365 3.445349 8 H 2.200158 1.076697 2.072777 3.001558 3.777696 9 H 3.001558 3.777696 3.953421 2.200158 1.076697 10 H 3.580287 3.278106 3.402939 2.755822 2.091022 11 H 4.298653 4.251907 4.006868 3.483258 2.092269 12 H 1.084192 2.142512 2.670563 2.171736 2.692602 13 H 3.483258 2.092269 1.073641 4.298653 4.251907 14 H 2.755822 2.091022 1.073724 3.580287 3.278106 15 H 2.171736 2.692602 3.684636 1.084192 2.142512 16 H 2.169365 3.445349 4.363351 1.085282 2.136338 6 7 8 9 10 6 C 0.000000 7 H 4.363351 0.000000 8 H 3.953421 2.438971 0.000000 9 H 2.072777 3.889154 4.606372 0.000000 10 H 1.073724 4.446364 3.541125 3.040975 0.000000 11 H 1.073641 5.314850 4.862872 2.417402 1.824363 12 H 3.684636 1.752366 3.056525 2.779771 4.120573 13 H 4.006868 4.184171 2.417402 4.862872 3.762450 14 H 3.402939 3.668699 3.040975 3.541125 3.670843 15 H 2.670563 2.547883 2.779771 3.056525 2.510272 16 H 3.296900 2.410636 3.889154 2.438971 3.668699 11 12 13 14 15 11 H 0.000000 12 H 4.403194 0.000000 13 H 4.467229 3.734242 0.000000 14 H 3.762450 2.510272 1.824363 0.000000 15 H 3.734242 3.055308 4.403194 4.120573 0.000000 16 H 4.184171 2.547883 5.314850 4.446364 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9064313 2.8359168 2.0345669 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 222.9831988826 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) = -231.689512323 A.U. after 9 cycles Convg = 0.8008D-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= 2.07D+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= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.59D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 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 0.000469537 -0.000046958 0.000469676 2 6 0.000044840 0.000519645 0.000044942 3 6 -0.000483439 0.002064126 -0.000513525 4 6 -0.000469537 0.000046958 0.000469676 5 6 -0.000044840 -0.000519645 0.000044942 6 6 0.000483439 -0.002064126 -0.000513525 7 1 0.000124146 -0.000009136 0.000057125 8 1 0.000037504 -0.000035322 -0.000016713 9 1 -0.000037504 0.000035322 -0.000016713 10 1 0.000087337 -0.000264090 -0.000027216 11 1 0.000059975 -0.000199932 -0.000113177 12 1 -0.000001356 -0.000059184 0.000098887 13 1 -0.000059975 0.000199932 -0.000113177 14 1 -0.000087337 0.000264090 -0.000027216 15 1 0.000001356 0.000059184 0.000098887 16 1 -0.000124146 0.000009136 0.000057125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064126 RMS 0.000484976 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 8.49194 # 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 0.093675 0.774351 -1.146917 2 6 0 -0.656054 1.405205 -0.000738 3 6 0 -0.115281 1.744343 1.149968 4 6 0 -0.093675 -0.774351 -1.146917 5 6 0 0.656054 -1.405205 -0.000738 6 6 0 0.115281 -1.744343 1.149968 7 1 0 -0.271863 1.171746 -2.088427 8 1 0 -1.714404 1.533776 -0.151664 9 1 0 1.714404 -1.533776 -0.151664 10 1 0 -0.933713 -1.617117 1.341104 11 1 0 0.698762 -2.157256 1.951031 12 1 0 1.151107 1.004157 -1.079600 13 1 0 -0.698762 2.157256 1.951031 14 1 0 0.933713 1.617117 1.341104 15 1 0 -1.151107 -1.004157 -1.079600 16 1 0 0.271863 -1.171746 -2.088427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507911 0.000000 3 C 2.502045 1.315893 0.000000 4 C 1.559994 2.525957 3.408808 0.000000 5 C 2.525957 3.101617 3.440747 1.507911 0.000000 6 C 3.408808 3.440747 3.496297 2.502045 1.315893 7 H 1.085349 2.135545 3.292354 2.169214 3.443858 8 H 2.199182 1.076761 2.072627 2.990776 3.778817 9 H 2.990776 3.778817 3.973420 2.199182 1.076761 10 H 3.600679 3.318442 3.464935 2.757927 2.091125 11 H 4.307868 4.282062 4.065322 3.483914 2.092082 12 H 1.084207 2.142572 2.668818 2.171890 2.685897 13 H 3.483914 2.092082 1.073614 4.307868 4.282062 14 H 2.757927 2.091125 1.073829 3.600679 3.318442 15 H 2.171890 2.685897 3.687569 1.084207 2.142572 16 H 2.169214 3.443858 4.375005 1.085349 2.135545 6 7 8 9 10 6 C 0.000000 7 H 4.375005 0.000000 8 H 3.973420 2.441934 0.000000 9 H 2.072627 3.875069 4.600718 0.000000 10 H 1.073829 4.469618 3.572948 3.041024 0.000000 11 H 1.073614 5.323682 4.885531 2.416937 1.824482 12 H 3.687569 1.752331 3.058221 2.760339 4.132476 13 H 4.065322 4.179796 2.416937 4.885531 3.830548 14 H 3.464935 3.662438 3.041024 3.572948 3.734641 15 H 2.668818 2.554478 2.760339 3.058221 2.506549 16 H 3.292354 2.405742 3.875069 2.441934 3.662438 11 12 13 14 15 11 H 0.000000 12 H 4.402712 0.000000 13 H 4.535205 3.733145 0.000000 14 H 3.830548 2.506549 1.824482 0.000000 15 H 3.733145 3.055080 4.402712 4.132476 0.000000 16 H 4.179796 2.554478 5.323682 4.469618 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9397050 2.7868385 2.0165014 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 222.6332038208 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) = -231.689829770 A.U. after 9 cycles Convg = 0.9738D-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 2.41D+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= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.60D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 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 0.000341437 -0.000033137 0.000393874 2 6 0.000042147 0.000423377 0.000111145 3 6 -0.000361660 0.001731782 -0.000496878 4 6 -0.000341437 0.000033137 0.000393874 5 6 -0.000042147 -0.000423377 0.000111145 6 6 0.000361660 -0.001731782 -0.000496878 7 1 0.000092085 -0.000009989 0.000049578 8 1 0.000040861 -0.000035887 0.000002778 9 1 -0.000040861 0.000035887 0.000002778 10 1 0.000081520 -0.000227669 -0.000040171 11 1 0.000043579 -0.000165528 -0.000096895 12 1 -0.000006080 -0.000042771 0.000076569 13 1 -0.000043579 0.000165528 -0.000096895 14 1 -0.000081520 0.000227669 -0.000040171 15 1 0.000006080 0.000042771 0.000076569 16 1 -0.000092085 0.000009989 0.000049578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731782 RMS 0.000406379 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 = 0.31455 NET REACTION COORDINATE UP TO THIS POINT = 8.80649 # 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 0.098139 0.773590 -1.140796 2 6 0 -0.656537 1.410414 -0.001256 3 6 0 -0.119407 1.771420 1.144439 4 6 0 -0.098139 -0.773590 -1.140796 5 6 0 0.656537 -1.410414 -0.001256 6 6 0 0.119407 -1.771420 1.144439 7 1 0 -0.258730 1.172445 -2.085089 8 1 0 -1.716170 1.526372 -0.153847 9 1 0 1.716170 -1.526372 -0.153847 10 1 0 -0.930940 -1.657964 1.337377 11 1 0 0.707331 -2.189609 1.939455 12 1 0 1.156251 0.998064 -1.066319 13 1 0 -0.707331 2.189609 1.939455 14 1 0 0.930940 1.657964 1.337377 15 1 0 -1.156251 -0.998064 -1.066319 16 1 0 0.258730 -1.172445 -2.085089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507857 0.000000 3 C 2.503056 1.315845 0.000000 4 C 1.559581 2.525913 3.420501 0.000000 5 C 2.525913 3.111468 3.469694 1.507857 0.000000 6 C 3.420501 3.469694 3.550880 2.503056 1.315845 7 H 1.085417 2.134770 3.287557 2.168994 3.442563 8 H 2.198287 1.076826 2.072498 2.980255 3.778589 9 H 2.980255 3.778589 3.991281 2.198287 1.076826 10 H 3.621160 3.358895 3.529374 2.759894 2.091243 11 H 4.317362 4.311225 4.123748 3.484514 2.091909 12 H 1.084222 2.142567 2.666990 2.172049 2.680455 13 H 3.484514 2.091909 1.073586 4.317362 4.311225 14 H 2.759894 2.091243 1.073931 3.621160 3.358895 15 H 2.172049 2.680455 3.692227 1.084222 2.142567 16 H 2.168994 3.442563 4.386249 1.085417 2.134770 6 7 8 9 10 6 C 0.000000 7 H 4.386249 0.000000 8 H 3.991281 2.445218 0.000000 9 H 2.072498 3.861806 4.593497 0.000000 10 H 1.073931 4.491810 3.602823 3.041095 0.000000 11 H 1.073586 5.332321 4.905486 2.416517 1.824576 12 H 3.692227 1.752277 3.059824 2.742060 4.145914 13 H 4.123748 4.175263 2.416517 4.905486 3.900810 14 H 3.529374 3.655724 3.041095 3.602823 3.802890 15 H 2.666990 2.560185 2.742060 3.059824 2.502796 16 H 3.287557 2.401308 3.861806 2.445218 3.655724 11 12 13 14 15 11 H 0.000000 12 H 4.404256 0.000000 13 H 4.602045 3.731943 0.000000 14 H 3.900810 2.502796 1.824576 0.000000 15 H 3.731943 3.054864 4.404256 4.145914 0.000000 16 H 4.175263 2.560185 5.332321 4.491810 1.752277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9744926 2.7386701 1.9986869 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 222.2898110744 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) = -231.690093490 A.U. after 10 cycles Convg = 0.1969D-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= 2.05D+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= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229161 -0.000021358 0.000323701 2 6 0.000039831 0.000336483 0.000176532 3 6 -0.000253286 0.001435277 -0.000485094 4 6 -0.000229161 0.000021358 0.000323701 5 6 -0.000039831 -0.000336483 0.000176532 6 6 0.000253286 -0.001435277 -0.000485094 7 1 0.000062880 -0.000009010 0.000040237 8 1 0.000047467 -0.000036963 0.000022028 9 1 -0.000047467 0.000036963 0.000022028 10 1 0.000080281 -0.000195475 -0.000053477 11 1 0.000030218 -0.000135937 -0.000080307 12 1 -0.000007129 -0.000028212 0.000056380 13 1 -0.000030218 0.000135937 -0.000080307 14 1 -0.000080281 0.000195475 -0.000053477 15 1 0.000007129 0.000028212 0.000056380 16 1 -0.000062880 0.000009010 0.000040237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435277 RMS 0.000338524 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 = 0.31449 NET REACTION COORDINATE UP TO THIS POINT = 9.12099 # 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 0.101517 0.772953 -1.134843 2 6 0 -0.657197 1.414913 -0.000948 3 6 0 -0.122374 1.798808 1.138321 4 6 0 -0.101517 -0.772953 -1.134843 5 6 0 0.657197 -1.414913 -0.000948 6 6 0 0.122374 -1.798808 1.138321 7 1 0 -0.248465 1.172703 -2.081415 8 1 0 -1.718399 1.516753 -0.153193 9 1 0 1.718399 -1.516753 -0.153193 10 1 0 -0.929669 -1.700670 1.330993 11 1 0 0.713906 -2.221623 1.928157 12 1 0 1.160052 0.993526 -1.054663 13 1 0 -0.713906 2.221623 1.928157 14 1 0 0.929669 1.700670 1.330993 15 1 0 -1.160052 -0.993526 -1.054663 16 1 0 0.248465 -1.172703 -2.081415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507805 0.000000 3 C 2.503953 1.315806 0.000000 4 C 1.559181 2.526114 3.432442 0.000000 5 C 2.526114 3.120183 3.497665 1.507805 0.000000 6 C 3.432442 3.497665 3.605932 2.503953 1.315806 7 H 1.085489 2.134026 3.282469 2.168679 3.441558 8 H 2.197492 1.076894 2.072404 2.969966 3.776413 9 H 2.969966 3.776413 4.006170 2.197492 1.076894 10 H 3.641771 3.399288 3.596553 2.761674 2.091379 11 H 4.327178 4.338866 4.181755 3.485044 2.091756 12 H 1.084241 2.142493 2.665009 2.172195 2.676519 13 H 3.485044 2.091756 1.073557 4.327178 4.338866 14 H 2.761674 2.091379 1.074034 3.641771 3.399288 15 H 2.172195 2.676519 3.699065 1.084241 2.142493 16 H 2.168679 3.441558 4.397055 1.085489 2.134026 6 7 8 9 10 6 C 0.000000 7 H 4.397055 0.000000 8 H 4.006170 2.448901 0.000000 9 H 2.072404 3.849645 4.584075 0.000000 10 H 1.074034 4.512742 3.629974 3.041200 0.000000 11 H 1.073557 5.340812 4.921746 2.416167 1.824647 12 H 3.699065 1.752211 3.061356 2.725051 4.161368 13 H 4.181755 4.170555 2.416167 4.921746 3.973354 14 H 3.596553 3.648462 3.041200 3.629974 3.876371 15 H 2.665009 2.564714 2.725051 3.061356 2.498897 16 H 3.282469 2.397472 3.849645 2.448901 3.648462 11 12 13 14 15 11 H 0.000000 12 H 4.408338 0.000000 13 H 4.667021 3.730571 0.000000 14 H 3.973354 2.498897 1.824647 0.000000 15 H 3.730571 3.054711 4.408338 4.161368 0.000000 16 H 4.170555 2.564714 5.340812 4.512742 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0105275 2.6917471 1.9812933 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 221.9557270778 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) = -231.690311415 A.U. after 10 cycles Convg = 0.2029D-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= 2.03D+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= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.60D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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 0.000135839 -0.000012224 0.000260070 2 6 0.000039109 0.000261510 0.000240690 3 6 -0.000160910 0.001174079 -0.000479594 4 6 -0.000135839 0.000012224 0.000260070 5 6 -0.000039109 -0.000261510 0.000240690 6 6 0.000160910 -0.001174079 -0.000479594 7 1 0.000037589 -0.000006759 0.000029985 8 1 0.000060365 -0.000038328 0.000041266 9 1 -0.000060365 0.000038328 0.000041266 10 1 0.000086959 -0.000167489 -0.000067592 11 1 0.000020074 -0.000111154 -0.000063610 12 1 -0.000005614 -0.000016080 0.000038784 13 1 -0.000020074 0.000111154 -0.000063610 14 1 -0.000086959 0.000167490 -0.000067592 15 1 0.000005614 0.000016080 0.000038784 16 1 -0.000037589 0.000006759 0.000029985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174079 RMS 0.000282578 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 9.43540 # 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 0.103623 0.772467 -1.129210 2 6 0 -0.658028 1.418419 0.000375 3 6 0 -0.123948 1.826322 1.131586 4 6 0 -0.103623 -0.772467 -1.129210 5 6 0 0.658028 -1.418419 0.000375 6 6 0 0.123948 -1.826322 1.131586 7 1 0 -0.241684 1.172555 -2.077443 8 1 0 -1.721118 1.504302 -0.149043 9 1 0 1.721118 -1.504302 -0.149043 10 1 0 -0.930177 -1.745358 1.321448 11 1 0 0.718098 -2.252877 1.917396 12 1 0 1.162343 0.990818 -1.045126 13 1 0 -0.718098 2.252877 1.917396 14 1 0 0.930177 1.745358 1.321448 15 1 0 -1.162343 -0.990818 -1.045126 16 1 0 0.241684 -1.172555 -2.077443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507757 0.000000 3 C 2.504715 1.315775 0.000000 4 C 1.558772 2.526521 3.444607 0.000000 5 C 2.526521 3.127245 3.524128 1.507757 0.000000 6 C 3.444607 3.524128 3.661047 2.504715 1.315775 7 H 1.085567 2.133336 3.277063 2.168252 3.440925 8 H 2.196813 1.076969 2.072356 2.959847 3.771600 9 H 2.959847 3.771600 4.017131 2.196813 1.076969 10 H 3.662500 3.439300 3.666464 2.763228 2.091535 11 H 4.337291 4.364299 4.238680 3.485491 2.091625 12 H 1.084268 2.142351 2.662835 2.172306 2.674291 13 H 3.485491 2.091625 1.073527 4.337291 4.364299 14 H 2.763228 2.091535 1.074142 3.662500 3.439300 15 H 2.172306 2.674291 3.708453 1.084268 2.142351 16 H 2.168252 3.440925 4.407360 1.085567 2.133336 6 7 8 9 10 6 C 0.000000 7 H 4.407360 0.000000 8 H 4.017131 2.453061 0.000000 9 H 2.072356 3.838865 4.571727 0.000000 10 H 1.074142 4.532185 3.653522 3.041351 0.000000 11 H 1.073527 5.349160 4.933188 2.415903 1.824702 12 H 3.708453 1.752142 3.062839 2.709394 4.179231 13 H 4.238680 4.165670 2.415903 4.933188 4.047965 14 H 3.666464 3.640580 3.041351 3.653522 3.955505 15 H 2.662835 2.567777 2.709395 3.062839 2.494776 16 H 3.277063 2.394408 3.838865 2.453061 3.640580 11 12 13 14 15 11 H 0.000000 12 H 4.415365 0.000000 13 H 4.729109 3.728993 0.000000 14 H 4.047965 2.494776 1.824702 0.000000 15 H 3.728993 3.054677 4.415365 4.179231 0.000000 16 H 4.165670 2.567777 5.349160 4.532185 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0473612 2.6466102 1.9645734 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 221.6355700797 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) = -231.690491913 A.U. after 10 cycles Convg = 0.1990D-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= 2.02D+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= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.58D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.20 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 0.000062623 -0.000005854 0.000203858 2 6 0.000039805 0.000202013 0.000301881 3 6 -0.000085956 0.000948981 -0.000480416 4 6 -0.000062623 0.000005854 0.000203858 5 6 -0.000039805 -0.000202013 0.000301881 6 6 0.000085956 -0.000948981 -0.000480416 7 1 0.000017119 -0.000004216 0.000020293 8 1 0.000082577 -0.000039306 0.000060356 9 1 -0.000082577 0.000039306 0.000060356 10 1 0.000104774 -0.000143353 -0.000082628 11 1 0.000012538 -0.000091175 -0.000047505 12 1 -0.000003471 -0.000006697 0.000024160 13 1 -0.000012538 0.000091175 -0.000047505 14 1 -0.000104774 0.000143353 -0.000082628 15 1 0.000003471 0.000006697 0.000024160 16 1 -0.000017119 0.000004216 0.000020293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948981 RMS 0.000239813 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 9.74973 # 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 0.104347 0.772149 -1.124051 2 6 0 -0.658983 1.420700 0.002850 3 6 0 -0.124006 1.853649 1.124261 4 6 0 -0.104347 -0.772149 -1.124051 5 6 0 0.658983 -1.420700 0.002850 6 6 0 0.124006 -1.853649 1.124261 7 1 0 -0.238822 1.172055 -2.073239 8 1 0 -1.724229 1.488636 -0.140931 9 1 0 1.724229 -1.488636 -0.140931 10 1 0 -0.932541 -1.791836 1.308432 11 1 0 0.719670 -2.282857 1.907435 12 1 0 1.163041 0.990099 -1.038126 13 1 0 -0.719670 2.282857 1.907435 14 1 0 0.932541 1.791836 1.308432 15 1 0 -1.163041 -0.990099 -1.038126 16 1 0 0.238822 -1.172055 -2.073239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507712 0.000000 3 C 2.505333 1.315753 0.000000 4 C 1.558336 2.527077 3.456893 0.000000 5 C 2.527077 3.132187 3.548520 1.507712 0.000000 6 C 3.456893 3.548520 3.715584 2.505333 1.315753 7 H 1.085655 2.132722 3.271354 2.167711 3.440724 8 H 2.196262 1.077050 2.072355 2.949863 3.763590 9 H 2.949863 3.763590 4.023375 2.196262 1.077050 10 H 3.683223 3.478472 3.738610 2.764532 2.091706 11 H 4.347597 4.386852 4.293697 3.485850 2.091517 12 H 1.084305 2.142153 2.660475 2.172366 2.673885 13 H 3.485850 2.091517 1.073498 4.347597 4.386852 14 H 2.764532 2.091706 1.074258 3.683223 3.478472 15 H 2.172366 2.673885 3.720539 1.084305 2.142153 16 H 2.167711 3.440724 4.417073 1.085655 2.132722 6 7 8 9 10 6 C 0.000000 7 H 4.417073 0.000000 8 H 4.023375 2.457737 0.000000 9 H 2.072355 3.829708 4.555876 0.000000 10 H 1.074258 4.549900 3.672726 3.041547 0.000000 11 H 1.073498 5.357321 4.938887 2.415725 1.824749 12 H 3.720539 1.752081 3.064282 2.695184 4.199638 13 H 4.293697 4.160632 2.415725 4.938887 4.123984 14 H 3.738610 3.632067 3.041547 3.672726 4.039955 15 H 2.660475 2.569153 2.695184 3.064282 2.490431 16 H 3.271354 2.392279 3.829708 2.457737 3.632067 11 12 13 14 15 11 H 0.000000 12 H 4.425511 0.000000 13 H 4.787217 3.727219 0.000000 14 H 4.123984 2.490431 1.824749 0.000000 15 H 3.727219 3.054806 4.425511 4.199638 0.000000 16 H 4.160632 2.569153 5.357321 4.549900 1.752081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0844345 2.6038946 1.9488039 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 221.3348391198 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) = -231.690643347 A.U. after 10 cycles Convg = 0.2188D-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= 2.00D+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= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.65D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009028 -0.000001723 0.000155634 2 6 0.000040885 0.000160046 0.000356109 3 6 -0.000028360 0.000761247 -0.000485004 4 6 -0.000009029 0.000001723 0.000155634 5 6 -0.000040885 -0.000160046 0.000356109 6 6 0.000028360 -0.000761247 -0.000485004 7 1 0.000002196 -0.000002617 0.000013155 8 1 0.000115074 -0.000039130 0.000078363 9 1 -0.000115074 0.000039130 0.000078363 10 1 0.000134556 -0.000122460 -0.000097795 11 1 0.000006329 -0.000075566 -0.000033240 12 1 -0.000003149 -0.000000141 0.000012777 13 1 -0.000006329 0.000075566 -0.000033240 14 1 -0.000134556 0.000122460 -0.000097795 15 1 0.000003149 0.000000141 0.000012777 16 1 -0.000002196 0.000002617 0.000013155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761247 RMS 0.000210627 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 10.06402 # 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 0.103717 0.771996 -1.119470 2 6 0 -0.659970 1.421664 0.006495 3 6 0 -0.122610 1.880433 1.116423 4 6 0 -0.103717 -0.771996 -1.119470 5 6 0 0.659970 -1.421664 0.006495 6 6 0 0.122610 -1.880433 1.116423 7 1 0 -0.239921 1.171265 -2.068870 8 1 0 -1.727491 1.469795 -0.128782 9 1 0 1.727491 -1.469795 -0.128782 10 1 0 -0.936539 -1.839591 1.291977 11 1 0 0.718666 -2.311134 1.898445 12 1 0 1.162202 0.991321 -1.033835 13 1 0 -0.718666 2.311134 1.898445 14 1 0 0.936539 1.839591 1.291977 15 1 0 -1.162202 -0.991321 -1.033835 16 1 0 0.239921 -1.171265 -2.068870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507675 0.000000 3 C 2.505808 1.315737 0.000000 4 C 1.557865 2.527719 3.469144 0.000000 5 C 2.527719 3.134766 3.570465 1.507675 0.000000 6 C 3.469144 3.570465 3.768852 2.505808 1.315737 7 H 1.085755 2.132202 3.265391 2.167066 3.440963 8 H 2.195838 1.077134 2.072390 2.940022 3.752173 9 H 2.940022 3.752173 4.024604 2.195838 1.077134 10 H 3.703728 3.516354 3.812070 2.765579 2.091881 11 H 4.357943 4.406121 4.346095 3.486126 2.091429 12 H 1.084356 2.141913 2.657983 2.172365 2.675261 13 H 3.486126 2.091429 1.073473 4.357943 4.406121 14 H 2.765579 2.091881 1.074376 3.703728 3.516354 15 H 2.172365 2.675261 3.735148 1.084356 2.141913 16 H 2.167066 3.440963 4.426103 1.085755 2.132202 6 7 8 9 10 6 C 0.000000 7 H 4.426103 0.000000 8 H 4.024604 2.462910 0.000000 9 H 2.072390 3.822283 4.536307 0.000000 10 H 1.074376 4.565723 3.687302 3.041769 0.000000 11 H 1.073473 5.365220 4.938498 2.415622 1.824790 12 H 3.735148 1.752035 3.065678 2.682492 4.222342 13 H 4.346095 4.155490 2.415622 4.938498 4.200452 14 H 3.812070 3.622984 3.041769 3.687302 4.128535 15 H 2.657983 2.568789 2.682492 3.065678 2.485938 16 H 3.265391 2.391170 3.822283 2.462910 3.622984 11 12 13 14 15 11 H 0.000000 12 H 4.438603 0.000000 13 H 4.840588 3.725297 0.000000 14 H 4.200452 2.485938 1.824790 0.000000 15 H 3.725297 3.055114 4.438603 4.222342 0.000000 16 H 4.155490 2.568789 5.365220 4.565723 1.752035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1212810 2.5640969 1.9341816 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 221.0580099757 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) = -231.690773317 A.U. after 10 cycles Convg = 0.2484D-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= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027031 0.000001093 0.000115643 2 6 0.000041444 0.000134406 0.000398393 3 6 0.000013248 0.000611017 -0.000488945 4 6 0.000027031 -0.000001093 0.000115643 5 6 -0.000041444 -0.000134406 0.000398393 6 6 -0.000013248 -0.000611017 -0.000488945 7 1 -0.000007049 -0.000002832 0.000010124 8 1 0.000154774 -0.000037177 0.000093554 9 1 -0.000154774 0.000037177 0.000093554 10 1 0.000172736 -0.000104035 -0.000111262 11 1 0.000000210 -0.000063488 -0.000022142 12 1 -0.000006357 0.000003823 0.000004635 13 1 -0.000000210 0.000063488 -0.000022142 14 1 -0.000172736 0.000104035 -0.000111262 15 1 0.000006357 -0.000003823 0.000004635 16 1 0.000007049 0.000002832 0.000010123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611017 RMS 0.000193334 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 10.37834 # 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 0.101913 0.771981 -1.115472 2 6 0 -0.660876 1.421405 0.011205 3 6 0 -0.120013 1.906426 1.108177 4 6 0 -0.101913 -0.771981 -1.115472 5 6 0 0.660876 -1.421405 0.011205 6 6 0 0.120013 -1.906426 1.108177 7 1 0 -0.244562 1.170243 -2.064389 8 1 0 -1.730571 1.448238 -0.112964 9 1 0 1.730571 -1.448238 -0.112964 10 1 0 -0.941681 -1.887993 1.272458 11 1 0 0.715424 -2.337546 1.890431 12 1 0 1.160032 0.994214 -1.032084 13 1 0 -0.715424 2.337546 1.890431 14 1 0 0.941681 1.887993 1.272458 15 1 0 -1.160032 -0.994214 -1.032084 16 1 0 0.244562 -1.170243 -2.064389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507647 0.000000 3 C 2.506159 1.315723 0.000000 4 C 1.557358 2.528395 3.481207 0.000000 5 C 2.528395 3.135059 3.589929 1.507647 0.000000 6 C 3.481207 3.589929 3.820399 2.506159 1.315723 7 H 1.085864 2.131781 3.259241 2.166339 3.441591 8 H 2.195528 1.077212 2.072443 2.930345 3.737551 9 H 2.930345 3.737551 4.021146 2.195528 1.077212 10 H 3.723810 3.552706 3.885838 2.766388 2.092046 11 H 4.368181 4.422150 4.395586 3.486329 2.091359 12 H 1.084416 2.141647 2.655440 2.172304 2.678212 13 H 3.486329 2.091359 1.073453 4.368181 4.422150 14 H 2.766388 2.092046 1.074487 3.723810 3.552706 15 H 2.172304 2.678212 3.751808 1.084416 2.141647 16 H 2.166339 3.441591 4.434409 1.085864 2.131781 6 7 8 9 10 6 C 0.000000 7 H 4.434409 0.000000 8 H 4.021146 2.468515 0.000000 9 H 2.072443 3.816497 4.513212 0.000000 10 H 1.074487 4.579665 3.697591 3.041991 0.000000 11 H 1.073453 5.372780 4.932408 2.415572 1.824825 12 H 3.751808 1.752006 3.067003 2.671304 4.246790 13 H 4.395586 4.150290 2.415572 4.932408 4.276477 14 H 3.885838 3.613431 3.041991 3.697591 4.219611 15 H 2.655440 2.566830 2.671304 3.067003 2.481417 16 H 3.259241 2.391049 3.816497 2.468515 3.613431 11 12 13 14 15 11 H 0.000000 12 H 4.454143 0.000000 13 H 4.889153 3.723301 0.000000 14 H 4.276477 2.481417 1.824825 0.000000 15 H 3.723301 3.055576 4.454143 4.246790 0.000000 16 H 4.150290 2.566830 5.372780 4.579665 1.752006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1577591 2.5273491 1.9207332 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 220.8066890197 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) = -231.690887930 A.U. after 10 cycles Convg = 0.2645D-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= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.40D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 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 -0.000049012 0.000003340 0.000083921 2 6 0.000041504 0.000121263 0.000425965 3 6 0.000040996 0.000495551 -0.000488810 4 6 0.000049012 -0.000003340 0.000083921 5 6 -0.000041504 -0.000121263 0.000425965 6 6 -0.000040996 -0.000495551 -0.000488810 7 1 -0.000011470 -0.000004756 0.000011117 8 1 0.000195387 -0.000033152 0.000104310 9 1 -0.000195387 0.000033152 0.000104310 10 1 0.000212441 -0.000087311 -0.000121074 11 1 -0.000006147 -0.000054097 -0.000014777 12 1 -0.000012765 0.000005750 -0.000000650 13 1 0.000006147 0.000054097 -0.000014777 14 1 -0.000212441 0.000087311 -0.000121074 15 1 0.000012765 -0.000005750 -0.000000650 16 1 0.000011470 0.000004756 0.000011117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495551 RMS 0.000184249 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 10.69275 # 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 0.099204 0.772064 -1.111975 2 6 0 -0.661596 1.420148 0.016792 3 6 0 -0.116566 1.931562 1.099608 4 6 0 -0.099204 -0.772064 -1.111975 5 6 0 0.661596 -1.420148 0.016792 6 6 0 0.116566 -1.931562 1.099608 7 1 0 -0.252028 1.169038 -2.059812 8 1 0 -1.733140 1.424636 -0.094110 9 1 0 1.733140 -1.424636 -0.094110 10 1 0 -0.947372 -1.936526 1.250422 11 1 0 0.710456 -2.362228 1.883244 12 1 0 1.156822 0.998382 -1.032447 13 1 0 -0.710456 2.362228 1.883244 14 1 0 0.947372 1.936526 1.250422 15 1 0 -1.156822 -0.998382 -1.032447 16 1 0 0.252028 -1.169038 -2.059812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 C 2.506410 1.315710 0.000000 4 C 1.556823 2.529070 3.492992 0.000000 5 C 2.529070 3.133388 3.607213 1.507629 0.000000 6 C 3.492992 3.607213 3.870152 2.506410 1.315710 7 H 1.085978 2.131452 3.252957 2.165555 3.442510 8 H 2.195309 1.077276 2.072498 2.920836 3.720195 9 H 2.920836 3.720195 4.013781 2.195309 1.077276 10 H 3.743355 3.587586 3.959178 2.766998 2.092192 11 H 4.378214 4.435374 4.442374 3.486475 2.091302 12 H 1.084481 2.141363 2.652923 2.172190 2.682432 13 H 3.486475 2.091302 1.073435 4.378214 4.435374 14 H 2.766998 2.092192 1.074585 3.743355 3.587586 15 H 2.172190 2.682432 3.769929 1.084481 2.141363 16 H 2.165555 3.442510 4.442017 1.085978 2.131452 6 7 8 9 10 6 C 0.000000 7 H 4.442017 0.000000 8 H 4.013781 2.474471 0.000000 9 H 2.072498 3.812088 4.487030 0.000000 10 H 1.074585 4.591915 3.704404 3.042193 0.000000 11 H 1.073435 5.379954 4.921527 2.415552 1.824850 12 H 3.769929 1.751987 3.068232 2.661510 4.272331 13 H 4.442374 4.145063 2.415552 4.921527 4.351538 14 H 3.959178 3.603505 3.042193 3.704404 4.311680 15 H 2.652923 2.563560 2.661510 3.068232 2.476990 16 H 3.252957 2.391793 3.812088 2.474471 3.603505 11 12 13 14 15 11 H 0.000000 12 H 4.471488 0.000000 13 H 4.933506 3.721298 0.000000 14 H 4.351538 2.476990 1.824850 0.000000 15 H 3.721298 3.056144 4.471488 4.272331 0.000000 16 H 4.145063 2.563560 5.379954 4.591915 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1941078 2.4933947 1.9083164 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 220.5792799999 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) = -231.690991516 A.U. after 10 cycles Convg = 0.2625D-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 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-15 1.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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 -0.000060899 0.000005257 0.000060063 2 6 0.000041761 0.000116381 0.000440119 3 6 0.000057410 0.000408900 -0.000484148 4 6 0.000060899 -0.000005257 0.000060063 5 6 -0.000041761 -0.000116381 0.000440119 6 6 -0.000057410 -0.000408900 -0.000484148 7 1 -0.000012606 -0.000007510 0.000014567 8 1 0.000231251 -0.000027141 0.000110144 9 1 -0.000231251 0.000027141 0.000110144 10 1 0.000247623 -0.000071696 -0.000126368 11 1 -0.000012202 -0.000046820 -0.000010630 12 1 -0.000020456 0.000006323 -0.000003746 13 1 0.000012203 0.000046820 -0.000010630 14 1 -0.000247623 0.000071696 -0.000126368 15 1 0.000020456 -0.000006323 -0.000003746 16 1 0.000012606 0.000007510 0.000014567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484148 RMS 0.000179508 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 = 0.31450 NET REACTION COORDINATE UP TO THIS POINT = 11.00725 # 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 0.095865 0.772208 -1.108851 2 6 0 -0.662049 1.418159 0.023066 3 6 0 -0.112609 1.955924 1.090771 4 6 0 -0.095865 -0.772208 -1.108851 5 6 0 0.662049 -1.418159 0.023066 6 6 0 0.112609 -1.955924 1.090771 7 1 0 -0.261558 1.167687 -2.055128 8 1 0 -1.734933 1.399647 -0.072881 9 1 0 1.734933 -1.399647 -0.072881 10 1 0 -0.953071 -1.984884 1.226402 11 1 0 0.704276 -2.385499 1.876664 12 1 0 1.152859 1.003428 -1.034420 13 1 0 -0.704276 2.385499 1.876664 14 1 0 0.953071 1.984884 1.226402 15 1 0 -1.152859 -1.003428 -1.034420 16 1 0 0.261558 -1.167687 -2.055128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 C 2.506588 1.315701 0.000000 4 C 1.556271 2.529725 3.504471 0.000000 5 C 2.529725 3.130166 3.622779 1.507621 0.000000 6 C 3.504471 3.622779 3.918326 2.506588 1.315701 7 H 1.086091 2.131201 3.246565 2.164737 3.443623 8 H 2.195162 1.077325 2.072550 2.911483 3.700644 9 H 2.911483 3.700644 4.003418 2.195162 1.077325 10 H 3.762343 3.621245 4.031716 2.767452 2.092321 11 H 4.388004 4.446402 4.486968 3.486579 2.091257 12 H 1.084546 2.141067 2.650490 2.172035 2.687612 13 H 3.486579 2.091257 1.073420 4.388004 4.446402 14 H 2.767452 2.092321 1.074667 3.762343 3.621245 15 H 2.172035 2.687612 3.788974 1.084546 2.141067 16 H 2.164737 3.443623 4.449002 1.086091 2.131201 6 7 8 9 10 6 C 0.000000 7 H 4.449002 0.000000 8 H 4.003418 2.480714 0.000000 9 H 2.072550 3.808738 4.458254 0.000000 10 H 1.074667 4.602752 3.708706 3.042368 0.000000 11 H 1.073420 5.386738 4.906914 2.415551 1.824864 12 H 3.788974 1.751970 3.069347 2.652949 4.298403 13 H 4.486968 4.139813 2.415551 4.906914 4.425493 14 H 4.031716 3.593268 3.042368 3.708706 4.403683 15 H 2.650490 2.559297 2.652949 3.069347 2.472749 16 H 3.246565 2.393244 3.808738 2.480714 3.593268 11 12 13 14 15 11 H 0.000000 12 H 4.490041 0.000000 13 H 4.974580 3.719338 0.000000 14 H 4.425493 2.472749 1.824864 0.000000 15 H 3.719338 3.056765 4.490041 4.298403 0.000000 16 H 4.139813 2.559297 5.386738 4.602752 1.751970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2308062 2.4617600 1.8967000 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 220.3722189366 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) = -231.691086852 A.U. after 10 cycles Convg = 0.2512D-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= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-15 1.32D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 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 -0.000066190 0.000006795 0.000042962 2 6 0.000042807 0.000116623 0.000444604 3 6 0.000065170 0.000343496 -0.000476466 4 6 0.000066190 -0.000006795 0.000042962 5 6 -0.000042807 -0.000116623 0.000444604 6 6 -0.000065170 -0.000343496 -0.000476466 7 1 -0.000011934 -0.000010207 0.000018726 8 1 0.000259899 -0.000019493 0.000111694 9 1 -0.000259899 0.000019493 0.000111694 10 1 0.000275658 -0.000056783 -0.000127520 11 1 -0.000017309 -0.000041256 -0.000008655 12 1 -0.000027576 0.000006118 -0.000005345 13 1 0.000017309 0.000041256 -0.000008655 14 1 -0.000275658 0.000056784 -0.000127520 15 1 0.000027576 -0.000006118 -0.000005345 16 1 0.000011934 0.000010207 0.000018726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476466 RMS 0.000176542 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 = 0.31455 NET REACTION COORDINATE UP TO THIS POINT = 11.32180 # 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 0.092118 0.772381 -1.105976 2 6 0 -0.662180 1.415677 0.029864 3 6 0 -0.108417 1.979654 1.081689 4 6 0 -0.092118 -0.772381 -1.105976 5 6 0 0.662180 -1.415677 0.029864 6 6 0 0.108417 -1.979654 1.081689 7 1 0 -0.272510 1.166215 -2.050315 8 1 0 -1.735772 1.373809 -0.049831 9 1 0 1.735772 -1.373809 -0.049831 10 1 0 -0.958364 -2.032916 1.200822 11 1 0 0.697306 -2.407715 1.870470 12 1 0 1.148381 1.009028 -1.037551 13 1 0 -0.697306 2.407715 1.870470 14 1 0 0.958364 2.032916 1.200822 15 1 0 -1.148381 -1.009028 -1.037551 16 1 0 0.272510 -1.166215 -2.050315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507624 0.000000 3 C 2.506711 1.315697 0.000000 4 C 1.555710 2.530356 3.515656 0.000000 5 C 2.530356 3.125780 3.637091 1.507624 0.000000 6 C 3.515656 3.637091 3.965240 2.506711 1.315697 7 H 1.086202 2.131013 3.240070 2.163902 3.444845 8 H 2.195072 1.077360 2.072600 2.902270 3.679369 9 H 2.902270 3.679369 3.990875 2.195072 1.077360 10 H 3.780810 3.653993 4.103330 2.767787 2.092436 11 H 4.397555 4.455823 4.529941 3.486651 2.091220 12 H 1.084608 2.140764 2.648176 2.171852 2.693504 13 H 3.486651 2.091220 1.073406 4.397555 4.455823 14 H 2.767787 2.092436 1.074734 3.780810 3.653992 15 H 2.171852 2.693504 3.808532 1.084608 2.140764 16 H 2.163902 3.444845 4.455451 1.086202 2.131013 6 7 8 9 10 6 C 0.000000 7 H 4.455451 0.000000 8 H 3.990875 2.487200 0.000000 9 H 2.072600 3.806160 4.427304 0.000000 10 H 1.074734 4.612453 3.711370 3.042520 0.000000 11 H 1.073406 5.393150 4.889514 2.415560 1.824869 12 H 3.808532 1.751951 3.070341 2.645473 4.324594 13 H 4.529941 4.134528 2.415560 4.889514 4.498420 14 H 4.103330 3.582752 3.042520 3.711370 4.494979 15 H 2.648176 2.554314 2.645473 3.070341 2.468758 16 H 3.240070 2.395261 3.806160 2.487200 3.582752 11 12 13 14 15 11 H 0.000000 12 H 4.509344 0.000000 13 H 5.013313 3.717455 0.000000 14 H 4.498420 2.468758 1.824869 0.000000 15 H 3.717455 3.057395 4.509344 4.324594 0.000000 16 H 4.134528 2.554314 5.393150 4.612453 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2683900 2.4319477 1.8856483 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 220.1815210138 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) = -231.691175570 A.U. after 10 cycles Convg = 0.2408D-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 2.28D+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= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 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 -0.000067370 0.000007901 0.000031034 2 6 0.000044772 0.000120094 0.000443044 3 6 0.000066744 0.000292092 -0.000467265 4 6 0.000067370 -0.000007901 0.000031035 5 6 -0.000044772 -0.000120094 0.000443044 6 6 -0.000066744 -0.000292092 -0.000467265 7 1 -0.000010417 -0.000012384 0.000022533 8 1 0.000281564 -0.000010617 0.000110006 9 1 -0.000281564 0.000010617 0.000110006 10 1 0.000296752 -0.000042277 -0.000125456 11 1 -0.000021193 -0.000037006 -0.000007908 12 1 -0.000033233 0.000005499 -0.000005989 13 1 0.000021193 0.000037006 -0.000007908 14 1 -0.000296752 0.000042277 -0.000125456 15 1 0.000033233 -0.000005499 -0.000005989 16 1 0.000010417 0.000012384 0.000022533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467265 RMS 0.000174080 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 = 0.31458 NET REACTION COORDINATE UP TO THIS POINT = 11.63639 # 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 0.088129 0.772564 -1.103248 2 6 0 -0.661957 1.412888 0.037069 3 6 0 -0.104185 2.002892 1.072372 4 6 0 -0.088129 -0.772564 -1.103248 5 6 0 0.661957 -1.412888 0.037069 6 6 0 0.104185 -2.002892 1.072372 7 1 0 -0.284408 1.164643 -2.045349 8 1 0 -1.735540 1.347517 -0.025368 9 1 0 1.735540 -1.347517 -0.025368 10 1 0 -0.962967 -2.080558 1.173984 11 1 0 0.689852 -2.429183 1.864484 12 1 0 1.143562 1.014945 -1.041492 13 1 0 -0.689852 2.429183 1.864484 14 1 0 0.962967 2.080558 1.173984 15 1 0 -1.143562 -1.014945 -1.041492 16 1 0 0.284408 -1.164643 -2.045349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507637 0.000000 3 C 2.506793 1.315700 0.000000 4 C 1.555148 2.530968 3.526575 0.000000 5 C 2.530968 3.120538 3.650531 1.507637 0.000000 6 C 3.526575 3.650531 4.011199 2.506793 1.315700 7 H 1.086308 2.130877 3.233470 2.163065 3.446119 8 H 2.195032 1.077382 2.072648 2.893187 3.656737 9 H 2.893187 3.656737 3.976790 2.195032 1.077382 10 H 3.798802 3.686102 4.174014 2.768027 2.092544 11 H 4.406891 4.464117 4.571786 3.486700 2.091191 12 H 1.084666 2.140456 2.646003 2.171650 2.699927 13 H 3.486700 2.091191 1.073393 4.406891 4.464117 14 H 2.768027 2.092544 1.074789 3.798802 3.686102 15 H 2.171650 2.699927 3.828323 1.084666 2.140456 16 H 2.163065 3.446119 4.461442 1.086308 2.130877 6 7 8 9 10 6 C 0.000000 7 H 4.461442 0.000000 8 H 3.976790 2.493903 0.000000 9 H 2.072648 3.804137 4.394497 0.000000 10 H 1.074789 4.621242 3.713087 3.042653 0.000000 11 H 1.073393 5.399219 4.870065 2.415576 1.824868 12 H 3.828323 1.751924 3.071212 2.638971 4.350625 13 H 4.571786 4.129194 2.415576 4.870065 4.570465 14 H 4.174014 3.571968 3.042653 3.713087 4.585206 15 H 2.646003 2.548819 2.638971 3.071212 2.465052 16 H 3.233470 2.397733 3.804137 2.493903 3.571968 11 12 13 14 15 11 H 0.000000 12 H 4.529080 0.000000 13 H 5.050476 3.715666 0.000000 14 H 4.570465 2.465052 1.824868 0.000000 15 H 3.715666 3.058004 4.529080 4.350625 0.000000 16 H 4.129194 2.548819 5.399219 4.621242 1.751924 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3073402 2.4035422 1.8749660 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 220.0037158713 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) = -231.691258501 A.U. after 10 cycles Convg = 0.2373D-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= 1.84D+01 2.26D+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 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 3.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065933 0.000008604 0.000022686 2 6 0.000047415 0.000125753 0.000437737 3 6 0.000064073 0.000248774 -0.000457173 4 6 0.000065933 -0.000008604 0.000022686 5 6 -0.000047415 -0.000125753 0.000437737 6 6 -0.000064073 -0.000248774 -0.000457173 7 1 -0.000008531 -0.000013941 0.000025601 8 1 0.000297591 -0.000000835 0.000105984 9 1 -0.000297591 0.000000835 0.000105984 10 1 0.000312264 -0.000027913 -0.000121036 11 1 -0.000023916 -0.000033654 -0.000007770 12 1 -0.000037318 0.000004655 -0.000006028 13 1 0.000023916 0.000033654 -0.000007770 14 1 -0.000312264 0.000027913 -0.000121036 15 1 0.000037318 -0.000004655 -0.000006028 16 1 0.000008531 0.000013941 0.000025601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457173 RMS 0.000171571 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 11.95098 # 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 0.084012 0.772742 -1.100590 2 6 0 -0.661362 1.409927 0.044598 3 6 0 -0.100046 2.025751 1.062821 4 6 0 -0.084012 -0.772742 -1.100590 5 6 0 0.661362 -1.409927 0.044598 6 6 0 0.100046 -2.025751 1.062821 7 1 0 -0.296914 1.162985 -2.040212 8 1 0 -1.734167 1.321056 0.000217 9 1 0 1.734167 -1.321056 0.000217 10 1 0 -0.966690 -2.127780 1.146098 11 1 0 0.682123 -2.450143 1.858574 12 1 0 1.138524 1.021016 -1.045992 13 1 0 -0.682123 2.450143 1.858574 14 1 0 0.966690 2.127780 1.146098 15 1 0 -1.138524 -1.021016 -1.045992 16 1 0 0.296914 -1.162985 -2.040212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507662 0.000000 3 C 2.506842 1.315710 0.000000 4 C 1.554591 2.531567 3.537254 0.000000 5 C 2.531567 3.114672 3.663388 1.507662 0.000000 6 C 3.537254 3.663388 4.056440 2.506842 1.315710 7 H 1.086409 2.130783 3.226754 2.162234 3.447406 8 H 2.195040 1.077394 2.072697 2.884229 3.633016 9 H 2.884229 3.633016 3.961639 2.195040 1.077394 10 H 3.816361 3.717781 4.243798 2.768186 2.092647 11 H 4.416036 4.471644 4.612877 3.486730 2.091169 12 H 1.084719 2.140147 2.643982 2.171438 2.706761 13 H 3.486730 2.091169 1.073380 4.416036 4.471644 14 H 2.768186 2.092647 1.074836 3.816361 3.717781 15 H 2.171438 2.706761 3.848158 1.084719 2.140147 16 H 2.162234 3.447406 4.467038 1.086409 2.130783 6 7 8 9 10 6 C 0.000000 7 H 4.467038 0.000000 8 H 3.961639 2.500807 0.000000 9 H 2.072697 3.802513 4.360058 0.000000 10 H 1.074836 4.629288 3.714369 3.042775 0.000000 11 H 1.073380 5.404974 4.849112 2.415600 1.824863 12 H 3.848158 1.751888 3.071959 2.633372 4.376312 13 H 4.612877 4.123796 2.415600 4.849112 4.641764 14 H 4.243798 3.560913 3.042775 3.714369 4.674157 15 H 2.643982 2.542959 2.633372 3.071959 2.461649 16 H 3.226754 2.400577 3.802513 2.500807 3.560913 11 12 13 14 15 11 H 0.000000 12 H 4.549038 0.000000 13 H 5.086645 3.713982 0.000000 14 H 4.641764 2.461649 1.824863 0.000000 15 H 3.713982 3.058569 4.549038 4.376312 0.000000 16 H 4.123796 2.542959 5.404974 4.629288 1.751888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3480501 2.3762323 1.8645067 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 219.8361020799 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) = -231.691335891 A.U. after 10 cycles Convg = 0.2421D-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= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-05 9.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 3.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 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 -0.000062643 0.000008978 0.000016604 2 6 0.000050329 0.000133070 0.000429719 3 6 0.000058488 0.000209069 -0.000446038 4 6 0.000062643 -0.000008978 0.000016604 5 6 -0.000050330 -0.000133070 0.000429719 6 6 -0.000058488 -0.000209069 -0.000446038 7 1 -0.000006449 -0.000014942 0.000027894 8 1 0.000309346 0.000009656 0.000100208 9 1 -0.000309346 -0.000009656 0.000100208 10 1 0.000323583 -0.000013443 -0.000114832 11 1 -0.000025661 -0.000030821 -0.000007893 12 1 -0.000040049 0.000003667 -0.000005662 13 1 0.000025661 0.000030821 -0.000007893 14 1 -0.000323583 0.000013443 -0.000114832 15 1 0.000040049 -0.000003667 -0.000005662 16 1 0.000006449 0.000014942 0.000027894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446038 RMS 0.000168761 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 12.26558 # 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 0.079847 0.772908 -1.097945 2 6 0 -0.660385 1.406899 0.052389 3 6 0 -0.096091 2.048317 1.053037 4 6 0 -0.079847 -0.772908 -1.097945 5 6 0 0.660385 -1.406899 0.052389 6 6 0 0.096091 -2.048317 1.053037 7 1 0 -0.309790 1.161254 -2.034889 8 1 0 -1.731611 1.294640 0.026713 9 1 0 1.731611 -1.294640 0.026713 10 1 0 -0.969408 -2.174556 1.117315 11 1 0 0.674261 -2.470772 1.852642 12 1 0 1.133354 1.027128 -1.050871 13 1 0 -0.674261 2.470772 1.852642 14 1 0 0.969408 2.174556 1.117315 15 1 0 -1.133354 -1.027128 -1.050871 16 1 0 0.309790 -1.161254 -2.034889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507699 0.000000 3 C 2.506860 1.315729 0.000000 4 C 1.554042 2.532163 3.547717 0.000000 5 C 2.532163 3.108358 3.675876 1.507699 0.000000 6 C 3.547717 3.675876 4.101139 2.506860 1.315729 7 H 1.086506 2.130725 3.219912 2.161417 3.448678 8 H 2.195094 1.077397 2.072751 2.875401 3.608409 9 H 2.875401 3.608409 3.945782 2.195094 1.077397 10 H 3.833517 3.749184 4.312710 2.768269 2.092747 11 H 4.425014 4.478674 4.653490 3.486744 2.091155 12 H 1.084768 2.139839 2.642118 2.171221 2.713922 13 H 3.486744 2.091155 1.073367 4.425014 4.478674 14 H 2.768269 2.092747 1.074875 3.833517 3.749184 15 H 2.171221 2.713922 3.867908 1.084768 2.139839 16 H 2.161417 3.448678 4.472290 1.086506 2.130725 6 7 8 9 10 6 C 0.000000 7 H 4.472290 0.000000 8 H 3.945782 2.507901 0.000000 9 H 2.072751 3.801176 4.324150 0.000000 10 H 1.074875 4.636714 3.715600 3.042888 0.000000 11 H 1.073367 5.410441 4.827066 2.415635 1.824856 12 H 3.867908 1.751841 3.072584 2.628632 4.401525 13 H 4.653490 4.118322 2.415635 4.827066 4.712419 14 H 4.312710 3.549580 3.042888 3.715600 4.761700 15 H 2.642118 2.536842 2.628632 3.072584 2.458556 16 H 3.219912 2.403731 3.801176 2.507901 3.549580 11 12 13 14 15 11 H 0.000000 12 H 4.569077 0.000000 13 H 5.122242 3.712407 0.000000 14 H 4.712419 2.458556 1.824856 0.000000 15 H 3.712407 3.059075 4.569077 4.401525 0.000000 16 H 4.118322 2.536842 5.410441 4.636714 1.751841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3908384 2.3497906 1.8541632 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 219.6766200967 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) = -231.691407524 A.U. after 10 cycles Convg = 0.2497D-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 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.01D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-15 1.48D-08. Inverted reduced A of dimension 313 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 -0.000057806 0.000009096 0.000011829 2 6 0.000053077 0.000141806 0.000419208 3 6 0.000050811 0.000169680 -0.000433276 4 6 0.000057806 -0.000009096 0.000011829 5 6 -0.000053077 -0.000141806 0.000419208 6 6 -0.000050811 -0.000169680 -0.000433276 7 1 -0.000004202 -0.000015479 0.000029470 8 1 0.000317776 0.000020756 0.000092985 9 1 -0.000317776 -0.000020756 0.000092985 10 1 0.000331691 0.000001358 -0.000107140 11 1 -0.000026589 -0.000028191 -0.000008082 12 1 -0.000041674 0.000002561 -0.000004994 13 1 0.000026589 0.000028191 -0.000008082 14 1 -0.000331691 -0.000001358 -0.000107140 15 1 0.000041674 -0.000002561 -0.000004994 16 1 0.000004202 0.000015479 0.000029470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433276 RMS 0.000165498 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 12.58018 # 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 0.075692 0.773056 -1.095267 2 6 0 -0.659022 1.403884 0.060396 3 6 0 -0.092386 2.070656 1.043021 4 6 0 -0.075692 -0.773056 -1.095267 5 6 0 0.659022 -1.403884 0.060396 6 6 0 0.092386 -2.070656 1.043021 7 1 0 -0.322853 1.159462 -2.029368 8 1 0 -1.727848 1.268443 0.053953 9 1 0 1.727848 -1.268443 0.053953 10 1 0 -0.971035 -2.220864 1.087750 11 1 0 0.666375 -2.491214 1.846612 12 1 0 1.128119 1.033197 -1.055985 13 1 0 -0.666375 2.491214 1.846612 14 1 0 0.971035 2.220864 1.087750 15 1 0 -1.128119 -1.033197 -1.055985 16 1 0 0.322853 -1.159462 -2.029368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507750 0.000000 3 C 2.506849 1.315755 0.000000 4 C 1.553505 2.532765 3.557984 0.000000 5 C 2.532765 3.101742 3.688169 1.507750 0.000000 6 C 3.557984 3.688169 4.145431 2.506849 1.315755 7 H 1.086596 2.130696 3.212936 2.160615 3.449918 8 H 2.195194 1.077393 2.072809 2.866713 3.583089 9 H 2.866713 3.583089 3.929515 2.195194 1.077393 10 H 3.850294 3.780425 4.380773 2.768277 2.092845 11 H 4.433849 4.485425 4.693840 3.486744 2.091149 12 H 1.084813 2.139531 2.640413 2.171003 2.721346 13 H 3.486744 2.091149 1.073355 4.433849 4.485425 14 H 2.768277 2.092845 1.074908 3.850294 3.780425 15 H 2.171003 2.721346 3.887476 1.084813 2.139531 16 H 2.160615 3.449918 4.477237 1.086596 2.130696 6 7 8 9 10 6 C 0.000000 7 H 4.477237 0.000000 8 H 3.929515 2.515176 0.000000 9 H 2.072809 3.800043 4.286914 0.000000 10 H 1.074908 4.643616 3.717092 3.042994 0.000000 11 H 1.073355 5.415646 4.804264 2.415682 1.824848 12 H 3.887476 1.751781 3.073085 2.624726 4.426168 13 H 4.693840 4.112759 2.415682 4.804264 4.782507 14 H 4.380773 3.537958 3.042994 3.717092 4.847741 15 H 2.640413 2.530549 2.624726 3.073085 2.455775 16 H 3.212936 2.407145 3.800043 2.515176 3.537958 11 12 13 14 15 11 H 0.000000 12 H 4.589090 0.000000 13 H 5.157598 3.710942 0.000000 14 H 4.782507 2.455775 1.824848 0.000000 15 H 3.710942 3.059509 4.589090 4.426168 0.000000 16 H 4.112759 2.530549 5.415646 4.643616 1.751781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4359796 2.3240420 1.8438525 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 219.5236002487 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) = -231.691472797 A.U. after 10 cycles Convg = 0.2506D-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= 1.76D+01 2.18D+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= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.47D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000051484 0.000009013 0.000007696 2 6 0.000055251 0.000151867 0.000406002 3 6 0.000041511 0.000128150 -0.000418144 4 6 0.000051484 -0.000009013 0.000007696 5 6 -0.000055251 -0.000151867 0.000406002 6 6 -0.000041511 -0.000128150 -0.000418144 7 1 -0.000001779 -0.000015614 0.000030362 8 1 0.000323340 0.000032400 0.000084445 9 1 -0.000323340 -0.000032400 0.000084445 10 1 0.000337082 0.000016657 -0.000098076 11 1 -0.000026783 -0.000025519 -0.000008211 12 1 -0.000042344 0.000001343 -0.000004075 13 1 0.000026783 0.000025519 -0.000008211 14 1 -0.000337082 -0.000016657 -0.000098076 15 1 0.000042344 -0.000001343 -0.000004075 16 1 0.000001779 0.000015614 0.000030362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418144 RMS 0.000161684 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 12.89478 # 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 0.071604 0.773183 -1.092516 2 6 0 -0.657274 1.400962 0.068576 3 6 0 -0.088985 2.092828 1.032770 4 6 0 -0.071604 -0.773183 -1.092516 5 6 0 0.657274 -1.400962 0.068576 6 6 0 0.088985 -2.092828 1.032770 7 1 0 -0.335941 1.157622 -2.023640 8 1 0 -1.722874 1.242631 0.081785 9 1 0 1.722874 -1.242631 0.081785 10 1 0 -0.971510 -2.266679 1.057513 11 1 0 0.658558 -2.511600 1.840411 12 1 0 1.122883 1.039146 -1.061208 13 1 0 -0.658558 2.511600 1.840411 14 1 0 0.971510 2.266679 1.057513 15 1 0 -1.122883 -1.039146 -1.061208 16 1 0 0.335941 -1.157622 -2.023640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507814 0.000000 3 C 2.506810 1.315789 0.000000 4 C 1.552983 2.533387 3.568075 0.000000 5 C 2.533387 3.094966 3.700424 1.507814 0.000000 6 C 3.568075 3.700424 4.189437 2.506810 1.315789 7 H 1.086682 2.130689 3.205814 2.159831 3.451115 8 H 2.195339 1.077380 2.072873 2.858178 3.557227 9 H 2.858178 3.557227 3.913118 2.195339 1.077380 10 H 3.866713 3.811605 4.448006 2.768210 2.092940 11 H 4.442565 4.492099 4.734117 3.486731 2.091153 12 H 1.084853 2.139225 2.638867 2.170786 2.728980 13 H 3.486731 2.091153 1.073344 4.442565 4.492099 14 H 2.768210 2.092940 1.074936 3.866713 3.811605 15 H 2.170786 2.728980 3.906783 1.084853 2.139225 16 H 2.159831 3.451115 4.481922 1.086682 2.130689 6 7 8 9 10 6 C 0.000000 7 H 4.481922 0.000000 8 H 3.913118 2.522622 0.000000 9 H 2.072873 3.799045 4.248495 0.000000 10 H 1.074936 4.650084 3.719119 3.043095 0.000000 11 H 1.073344 5.420619 4.781029 2.415745 1.824840 12 H 3.906783 1.751708 3.073463 2.621627 4.450162 13 H 4.734117 4.107095 2.415745 4.781029 4.852095 14 H 4.448006 3.526037 3.043095 3.719119 4.932207 15 H 2.638867 2.524151 2.621627 3.073463 2.453310 16 H 3.205814 2.410763 3.799045 2.522622 3.526037 11 12 13 14 15 11 H 0.000000 12 H 4.608991 0.000000 13 H 5.193009 3.709589 0.000000 14 H 4.852095 2.453310 1.824840 0.000000 15 H 3.709589 3.059863 4.608991 4.450162 0.000000 16 H 4.107095 2.524151 5.420619 4.650084 1.751708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4837365 2.2988334 1.8335023 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 219.3755090952 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) = -231.691530785 A.U. after 10 cycles Convg = 0.2471D-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 2.15D+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= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-05 9.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-15 1.50D-08. Inverted reduced A of dimension 313 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 -0.000043654 0.000008762 0.000003740 2 6 0.000056497 0.000163177 0.000389743 3 6 0.000030872 0.000082611 -0.000399882 4 6 0.000043654 -0.000008762 0.000003740 5 6 -0.000056497 -0.000163177 0.000389743 6 6 -0.000030872 -0.000082611 -0.000399883 7 1 0.000000820 -0.000015365 0.000030535 8 1 0.000326045 0.000044489 0.000074648 9 1 -0.000326045 -0.000044489 0.000074648 10 1 0.000339802 0.000032530 -0.000087669 11 1 -0.000026249 -0.000022609 -0.000008174 12 1 -0.000042094 0.000000025 -0.000002940 13 1 0.000026249 0.000022609 -0.000008174 14 1 -0.000339801 -0.000032530 -0.000087669 15 1 0.000042094 -0.000000025 -0.000002940 16 1 -0.000000820 0.000015365 0.000030535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399883 RMS 0.000157279 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 13.20938 # 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 0.067637 0.773286 -1.089647 2 6 0 -0.655146 1.398215 0.076884 3 6 0 -0.085945 2.114897 1.022285 4 6 0 -0.067637 -0.773286 -1.089647 5 6 0 0.655146 -1.398215 0.076884 6 6 0 0.085945 -2.114897 1.022285 7 1 0 -0.348881 1.155751 -2.017700 8 1 0 -1.716703 1.217381 0.110046 9 1 0 1.716703 -1.217381 0.110046 10 1 0 -0.970786 -2.311971 1.026714 11 1 0 0.650913 -2.532068 1.833965 12 1 0 1.117718 1.044896 -1.066404 13 1 0 -0.650913 2.532068 1.833965 14 1 0 0.970786 2.311971 1.026714 15 1 0 -1.117718 -1.044896 -1.066404 16 1 0 0.348881 -1.155751 -2.017700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507894 0.000000 3 C 2.506744 1.315829 0.000000 4 C 1.552476 2.534044 3.578015 0.000000 5 C 2.534044 3.088186 3.712810 1.507894 0.000000 6 C 3.578015 3.712810 4.233284 2.506744 1.315829 7 H 1.086761 2.130697 3.198532 2.159065 3.452260 8 H 2.195530 1.077360 2.072942 2.849814 3.531022 9 H 2.849814 3.531022 3.896896 2.195530 1.077360 10 H 3.882797 3.842823 4.514434 2.768070 2.093032 11 H 4.451189 4.498917 4.774522 3.486708 2.091166 12 H 1.084888 2.138922 2.637485 2.170574 2.736763 13 H 3.486708 2.091166 1.073333 4.451189 4.498917 14 H 2.768070 2.093032 1.074960 3.882797 3.842823 15 H 2.170574 2.736763 3.925744 1.084888 2.138922 16 H 2.159065 3.452260 4.486393 1.086761 2.130697 6 7 8 9 10 6 C 0.000000 7 H 4.486393 0.000000 8 H 3.896896 2.530225 0.000000 9 H 2.072942 3.798117 4.209079 0.000000 10 H 1.074960 4.656213 3.721962 3.043190 0.000000 11 H 1.073333 5.425396 4.757717 2.415825 1.824830 12 H 3.925744 1.751618 3.073716 2.619297 4.473427 13 H 4.774522 4.101317 2.415825 4.757717 4.921248 14 H 4.514434 3.513805 3.043190 3.721962 5.015031 15 H 2.637485 2.517721 2.619297 3.073716 2.451165 16 H 3.198532 2.414521 3.798117 2.530225 3.513805 11 12 13 14 15 11 H 0.000000 12 H 4.628685 0.000000 13 H 5.228788 3.708352 0.000000 14 H 4.921248 2.451165 1.824830 0.000000 15 H 3.708352 3.060131 4.628685 4.473427 0.000000 16 H 4.101317 2.517721 5.425396 4.656213 1.751618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5343926 2.2740085 1.8230386 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 219.2307206805 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) = -231.691580300 A.U. after 10 cycles Convg = 0.2511D-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 2.12D+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= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 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 -0.000034337 0.000008366 -0.000000396 2 6 0.000056549 0.000175558 0.000370082 3 6 0.000019115 0.000031586 -0.000377785 4 6 0.000034337 -0.000008366 -0.000000395 5 6 -0.000056549 -0.000175558 0.000370082 6 6 -0.000019115 -0.000031586 -0.000377785 7 1 0.000003540 -0.000014708 0.000029877 8 1 0.000325491 0.000056827 0.000063663 9 1 -0.000325491 -0.000056827 0.000063663 10 1 0.000339475 0.000048915 -0.000075947 11 1 -0.000024924 -0.000019288 -0.000007853 12 1 -0.000040850 -0.000001364 -0.000001642 13 1 0.000024924 0.000019288 -0.000007853 14 1 -0.000339475 -0.000048915 -0.000075947 15 1 0.000040850 0.000001364 -0.000001642 16 1 -0.000003540 0.000014708 0.000029877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377785 RMS 0.000152314 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 = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 13.52398 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619321 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31461 3 -0.00466 0.62914 4 -0.00965 0.94367 5 -0.01552 1.25818 6 -0.02168 1.57267 7 -0.02769 1.88714 8 -0.03326 2.20155 9 -0.03823 2.51587 10 -0.04256 2.83007 11 -0.04630 3.14427 12 -0.04955 3.45859 13 -0.05241 3.77304 14 -0.05492 4.08758 15 -0.05713 4.40214 16 -0.05908 4.71672 17 -0.06080 5.03131 18 -0.06232 5.34590 19 -0.06365 5.66050 20 -0.06482 5.97508 21 -0.06585 6.28968 22 -0.06675 6.60428 23 -0.06755 6.91888 24 -0.06824 7.23350 25 -0.06884 7.54812 26 -0.06937 7.86274 27 -0.06981 8.17735 28 -0.07019 8.49194 29 -0.07051 8.80649 30 -0.07077 9.12099 31 -0.07099 9.43540 32 -0.07117 9.74973 33 -0.07132 10.06402 34 -0.07145 10.37834 35 -0.07157 10.69275 36 -0.07167 11.00725 37 -0.07177 11.32180 38 -0.07186 11.63639 39 -0.07194 11.95098 40 -0.07202 12.26558 41 -0.07209 12.58018 42 -0.07215 12.89478 43 -0.07221 13.20938 44 -0.07226 13.52398 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067637 0.773286 -1.089647 2 6 0 -0.655146 1.398215 0.076884 3 6 0 -0.085945 2.114897 1.022285 4 6 0 -0.067637 -0.773286 -1.089647 5 6 0 0.655146 -1.398215 0.076884 6 6 0 0.085945 -2.114897 1.022285 7 1 0 -0.348881 1.155751 -2.017700 8 1 0 -1.716703 1.217381 0.110046 9 1 0 1.716703 -1.217381 0.110046 10 1 0 -0.970786 -2.311971 1.026714 11 1 0 0.650913 -2.532068 1.833965 12 1 0 1.117718 1.044896 -1.066404 13 1 0 -0.650913 2.532068 1.833965 14 1 0 0.970786 2.311971 1.026714 15 1 0 -1.117718 -1.044896 -1.066404 16 1 0 0.348881 -1.155751 -2.017700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507894 0.000000 3 C 2.506744 1.315829 0.000000 4 C 1.552476 2.534044 3.578015 0.000000 5 C 2.534044 3.088186 3.712810 1.507894 0.000000 6 C 3.578015 3.712810 4.233284 2.506744 1.315829 7 H 1.086761 2.130697 3.198532 2.159065 3.452260 8 H 2.195530 1.077360 2.072942 2.849814 3.531022 9 H 2.849814 3.531022 3.896896 2.195530 1.077360 10 H 3.882797 3.842823 4.514434 2.768070 2.093032 11 H 4.451189 4.498917 4.774522 3.486708 2.091166 12 H 1.084888 2.138922 2.637485 2.170574 2.736763 13 H 3.486708 2.091166 1.073333 4.451189 4.498917 14 H 2.768070 2.093032 1.074960 3.882797 3.842823 15 H 2.170574 2.736763 3.925744 1.084888 2.138922 16 H 2.159065 3.452260 4.486393 1.086761 2.130697 6 7 8 9 10 6 C 0.000000 7 H 4.486393 0.000000 8 H 3.896896 2.530225 0.000000 9 H 2.072942 3.798117 4.209079 0.000000 10 H 1.074960 4.656213 3.721962 3.043190 0.000000 11 H 1.073333 5.425396 4.757717 2.415825 1.824830 12 H 3.925744 1.751618 3.073716 2.619297 4.473427 13 H 4.774522 4.101317 2.415825 4.757717 4.921248 14 H 4.514434 3.513805 3.043190 3.721962 5.015031 15 H 2.637485 2.517721 2.619297 3.073716 2.451165 16 H 3.198532 2.414521 3.798117 2.530225 3.513805 11 12 13 14 15 11 H 0.000000 12 H 4.628685 0.000000 13 H 5.228788 3.708352 0.000000 14 H 4.921248 2.451165 1.824830 0.000000 15 H 3.708352 3.060131 4.628685 4.473427 0.000000 16 H 4.101317 2.517721 5.425396 4.656213 1.751618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5343926 2.2740085 1.8230386 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16859 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97664 -0.86528 Alpha occ. eigenvalues -- -0.75726 -0.75501 -0.64810 -0.63606 -0.60049 Alpha occ. eigenvalues -- -0.59512 -0.55592 -0.51986 -0.50199 -0.47247 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35704 Alpha virt. eigenvalues -- 0.19229 0.19372 0.28428 0.28984 0.30612 Alpha virt. eigenvalues -- 0.32731 0.33149 0.35865 0.36333 0.37606 Alpha virt. eigenvalues -- 0.38445 0.38621 0.43690 0.50317 0.52774 Alpha virt. eigenvalues -- 0.59478 0.61904 0.84924 0.89780 0.93255 Alpha virt. eigenvalues -- 0.94332 0.95036 1.01876 1.02719 1.05432 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11828 1.12264 1.14755 Alpha virt. eigenvalues -- 1.19776 1.22828 1.28140 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37099 1.40119 1.40354 1.44197 Alpha virt. eigenvalues -- 1.46272 1.48946 1.62488 1.62994 1.66638 Alpha virt. eigenvalues -- 1.71662 1.77838 1.97617 2.18234 2.27639 Alpha virt. eigenvalues -- 2.48303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459641 0.268827 -0.078615 0.246661 -0.091698 0.000743 2 C 0.268827 5.267879 0.548320 -0.091698 0.001082 0.000817 3 C -0.078615 0.548320 5.185876 0.000743 0.000817 -0.000012 4 C 0.246661 -0.091698 0.000743 5.459641 0.268827 -0.078615 5 C -0.091698 0.001082 0.000817 0.268827 5.267879 0.548320 6 C 0.000743 0.000817 -0.000012 -0.078615 0.548320 5.185876 7 H 0.387636 -0.048458 0.000911 -0.044731 0.003914 -0.000048 8 H -0.041344 0.398269 -0.040423 -0.000212 0.000144 0.000026 9 H -0.000212 0.000144 0.000026 -0.041344 0.398269 -0.040423 10 H -0.000006 0.000059 0.000002 -0.002003 -0.054761 0.399827 11 H -0.000071 0.000007 0.000009 0.002621 -0.051178 0.396278 12 H 0.391173 -0.049955 0.001888 -0.041275 -0.001499 0.000117 13 H 0.002621 -0.051178 0.396278 -0.000071 0.000007 0.000009 14 H -0.002003 -0.054761 0.399827 -0.000006 0.000059 0.000002 15 H -0.041275 -0.001499 0.000117 0.391173 -0.049955 0.001888 16 H -0.044731 0.003914 -0.000048 0.387636 -0.048458 0.000911 7 8 9 10 11 12 1 C 0.387636 -0.041344 -0.000212 -0.000006 -0.000071 0.391173 2 C -0.048458 0.398269 0.000144 0.000059 0.000007 -0.049955 3 C 0.000911 -0.040423 0.000026 0.000002 0.000009 0.001888 4 C -0.044731 -0.000212 -0.041344 -0.002003 0.002621 -0.041275 5 C 0.003914 0.000144 0.398269 -0.054761 -0.051178 -0.001499 6 C -0.000048 0.000026 -0.040423 0.399827 0.396278 0.000117 7 H 0.504483 -0.000439 -0.000032 0.000000 0.000001 -0.023299 8 H -0.000439 0.462414 0.000013 0.000032 0.000000 0.002264 9 H -0.000032 0.000013 0.462414 0.002328 -0.002170 0.001932 10 H 0.000000 0.000032 0.002328 0.471522 -0.021811 0.000006 11 H 0.000001 0.000000 -0.002170 -0.021811 0.467695 0.000000 12 H -0.023299 0.002264 0.001932 0.000006 0.000000 0.500313 13 H -0.000063 -0.002170 0.000000 0.000000 0.000000 0.000054 14 H 0.000067 0.002328 0.000032 0.000000 0.000000 0.002350 15 H -0.000992 0.001932 0.002264 0.002350 0.000054 0.002894 16 H -0.001538 -0.000032 -0.000439 0.000067 -0.000063 -0.000992 13 14 15 16 1 C 0.002621 -0.002003 -0.041275 -0.044731 2 C -0.051178 -0.054761 -0.001499 0.003914 3 C 0.396278 0.399827 0.000117 -0.000048 4 C -0.000071 -0.000006 0.391173 0.387636 5 C 0.000007 0.000059 -0.049955 -0.048458 6 C 0.000009 0.000002 0.001888 0.000911 7 H -0.000063 0.000067 -0.000992 -0.001538 8 H -0.002170 0.002328 0.001932 -0.000032 9 H 0.000000 0.000032 0.002264 -0.000439 10 H 0.000000 0.000000 0.002350 0.000067 11 H 0.000000 0.000000 0.000054 -0.000063 12 H 0.000054 0.002350 0.002894 -0.000992 13 H 0.467695 -0.021811 0.000000 0.000001 14 H -0.021811 0.471522 0.000006 0.000000 15 H 0.000000 0.000006 0.500313 -0.023299 16 H 0.000001 0.000000 -0.023299 0.504483 Mulliken atomic charges: 1 1 C -0.457346 2 C -0.191769 3 C -0.415715 4 C -0.457346 5 C -0.191769 6 C -0.415715 7 H 0.222588 8 H 0.217198 9 H 0.217198 10 H 0.202388 11 H 0.208628 12 H 0.214029 13 H 0.208628 14 H 0.202388 15 H 0.214029 16 H 0.222588 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020730 2 C 0.025429 3 C -0.004699 4 C -0.020730 5 C 0.025429 6 C -0.004699 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098543 2 C 0.010941 3 C -0.129410 4 C 0.098543 5 C 0.010941 6 C -0.129410 7 H -0.041572 8 H 0.012450 9 H 0.012450 10 H 0.035326 11 H 0.033172 12 H -0.019449 13 H 0.033172 14 H 0.035326 15 H -0.019449 16 H -0.041572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037521 2 C 0.023391 3 C -0.060913 4 C 0.037521 5 C 0.023391 6 C -0.060912 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): = 723.8075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3632 Tot= 0.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3971 YY= -41.8700 ZZ= -38.1962 XY= 0.8764 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4240 YY= -3.0489 ZZ= 0.6249 XY= 0.8764 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6073 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1295 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.7248 XYZ= -0.7929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.1222 YYYY= -675.1773 ZZZZ= -258.7193 XXXY= 36.9234 XXXZ= 0.0000 YYYX= 47.8802 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.2514 XXZZ= -61.7855 YYZZ= -133.0194 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.8704 N-N= 2.192307206805D+02 E-N=-9.767225857839D+02 KE= 2.312753092495D+02 Exact polarizability: 52.294 7.036 53.393 0.000 0.000 62.024 Approx polarizability: 48.809 7.703 39.836 0.000 0.000 52.533 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034337 0.000008366 -0.000000396 2 6 0.000056549 0.000175558 0.000370082 3 6 0.000019115 0.000031586 -0.000377785 4 6 0.000034337 -0.000008366 -0.000000395 5 6 -0.000056549 -0.000175558 0.000370082 6 6 -0.000019115 -0.000031586 -0.000377785 7 1 0.000003540 -0.000014708 0.000029877 8 1 0.000325491 0.000056827 0.000063663 9 1 -0.000325491 -0.000056827 0.000063663 10 1 0.000339475 0.000048915 -0.000075947 11 1 -0.000024924 -0.000019288 -0.000007853 12 1 -0.000040850 -0.000001364 -0.000001642 13 1 0.000024924 0.000019288 -0.000007853 14 1 -0.000339475 -0.000048915 -0.000075947 15 1 0.000040850 0.000001364 -0.000001642 16 1 -0.000003540 0.000014708 0.000029877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377785 RMS 0.000152314 This type of calculation cannot be archived. I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 9 minutes 59.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 13:52:24 2012.