Entering Link 1 = C:\G09W\l1.exe PID= 3144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\HEXADIENE-BOAT-OPTI- FREQ.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; ------------------ hexadiene-boat-IRC ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.69174 1.00423 -1.06978 C 0.37156 0.18241 -1.38975 C 0.37156 -1.16143 -1.06982 C 0.37156 -1.16143 1.06982 C 0.37156 0.18241 1.38975 C -0.69174 1.00423 1.06978 H -0.55733 -1.70043 1.09607 H 1.24133 -1.75658 1.27631 H 1.24133 -1.75658 -1.27631 H -0.55733 -1.70043 -1.09607 H 1.32459 0.65034 1.5668 H -0.63051 2.05642 1.27587 H -1.6863 0.59902 1.09611 H 1.32459 0.65034 -1.5668 H -0.63051 2.05642 -1.27587 H -1.6863 0.59902 -1.09611 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 -0.691742 1.004226 -1.069782 2 6 0 0.371556 0.182410 -1.389745 3 6 0 0.371556 -1.161430 -1.069815 4 6 0 0.371556 -1.161430 1.069815 5 6 0 0.371556 0.182410 1.389745 6 6 0 -0.691742 1.004226 1.069782 7 1 0 -0.557325 -1.700432 1.096065 8 1 0 1.241326 -1.756578 1.276306 9 1 0 1.241326 -1.756578 -1.276306 10 1 0 -0.557325 -1.700432 -1.096065 11 1 0 1.324589 0.650339 1.566796 12 1 0 -0.630508 2.056417 1.275871 13 1 0 -1.686302 0.599023 1.096106 14 1 0 1.324589 0.650339 -1.566796 15 1 0 -0.630508 2.056417 -1.275871 16 1 0 -1.686302 0.599023 -1.096106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381434 0.000000 3 C 2.412606 1.381398 0.000000 4 C 3.224677 2.802738 2.139630 0.000000 5 C 2.802723 2.779490 2.802738 1.381398 0.000000 6 C 2.139564 2.802723 3.224677 2.412606 1.381434 7 H 3.467584 3.253792 2.417515 1.074259 2.119944 8 H 4.106449 3.409399 2.571961 1.073936 2.128155 9 H 3.376602 2.128155 1.073936 2.571961 3.409399 10 H 2.708124 2.119944 1.074259 2.417515 3.253792 11 H 3.338019 3.141395 3.338038 2.106601 1.076372 12 H 2.571564 3.409038 4.106204 3.376556 2.128145 13 H 2.417521 3.253890 3.467735 2.708259 2.120040 14 H 2.106620 1.076372 2.106601 3.338038 3.141395 15 H 1.073931 2.128145 3.376556 4.106204 3.409038 16 H 1.074259 2.120040 2.708259 3.467735 3.253890 6 7 8 9 10 6 C 0.000000 7 H 2.708124 0.000000 8 H 3.376602 1.808531 0.000000 9 H 4.106449 2.977657 2.552612 0.000000 10 H 3.467584 2.192130 2.977657 1.808531 0.000000 11 H 2.106620 3.047837 2.425813 3.726045 4.019770 12 H 1.073931 3.761861 4.247669 4.955431 4.443574 13 H 1.074259 2.561656 3.761959 4.443895 3.371601 14 H 3.338019 4.019770 3.726045 2.425813 3.047837 15 H 2.571564 4.443574 4.955431 4.247669 3.761861 16 H 2.417521 3.371601 4.443895 3.761959 2.561656 11 12 13 14 15 11 H 0.000000 12 H 2.425716 0.000000 13 H 3.047892 1.808594 0.000000 14 H 3.133592 3.725616 4.019844 0.000000 15 H 3.725616 2.551742 2.977410 2.425716 0.000000 16 H 4.019844 2.977410 2.192212 3.047892 1.808594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5354018 3.7594690 2.3806164 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 228.8450446266 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) = -231.602802434 A.U. after 11 cycles Convg = 0.7599D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 4.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 8.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 4.83D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.75D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16896 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09243 -1.03911 -0.94470 -0.87852 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66475 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52290 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31356 -0.29212 Alpha virt. eigenvalues -- 0.14558 0.17078 0.26438 0.28739 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34072 0.35699 0.37637 0.38690 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43030 0.48102 0.53550 Alpha virt. eigenvalues -- 0.59318 0.63307 0.84108 0.87175 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00492 1.01013 1.07041 Alpha virt. eigenvalues -- 1.08310 1.09479 1.12991 1.16180 1.18654 Alpha virt. eigenvalues -- 1.25691 1.25778 1.31748 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36832 1.37295 1.37356 1.40834 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46666 1.47395 1.61234 1.78596 Alpha virt. eigenvalues -- 1.84848 1.86681 1.97397 2.11072 2.63472 Alpha virt. eigenvalues -- 2.69605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342329 0.439216 -0.105862 -0.020025 -0.033025 0.081160 2 C 0.439216 5.282051 0.439222 -0.033020 -0.086072 -0.033025 3 C -0.105862 0.439222 5.342281 0.081160 -0.033020 -0.020025 4 C -0.020025 -0.033020 0.081160 5.342281 0.439222 -0.105862 5 C -0.033025 -0.086072 -0.033020 0.439222 5.282051 0.439216 6 C 0.081160 -0.033025 -0.020025 -0.105862 0.439216 5.342329 7 H 0.000333 -0.000075 -0.016300 0.395189 -0.054322 0.000907 8 H 0.000121 0.000416 -0.009500 0.392463 -0.044218 0.003249 9 H 0.003249 -0.044218 0.392463 -0.009500 0.000416 0.000121 10 H 0.000907 -0.054322 0.395189 -0.016300 -0.000075 0.000333 11 H 0.000476 -0.000293 0.000474 -0.043477 0.407762 -0.043476 12 H -0.009510 0.000418 0.000121 0.003249 -0.044225 0.392459 13 H -0.016297 -0.000075 0.000333 0.000908 -0.054303 0.395188 14 H -0.043476 0.407762 -0.043477 0.000474 -0.000293 0.000476 15 H 0.392459 -0.044225 0.003249 0.000121 0.000418 -0.009510 16 H 0.395188 -0.054303 0.000908 0.000333 -0.000075 -0.016297 7 8 9 10 11 12 1 C 0.000333 0.000121 0.003249 0.000907 0.000476 -0.009510 2 C -0.000075 0.000416 -0.044218 -0.054322 -0.000293 0.000418 3 C -0.016300 -0.009500 0.392463 0.395189 0.000474 0.000121 4 C 0.395189 0.392463 -0.009500 -0.016300 -0.043477 0.003249 5 C -0.054322 -0.044218 0.000416 -0.000075 0.407762 -0.044225 6 C 0.000907 0.003249 0.000121 0.000333 -0.043476 0.392459 7 H 0.477472 -0.023490 0.000227 -0.001578 0.002375 -0.000029 8 H -0.023490 0.468339 -0.000081 0.000227 -0.002371 -0.000059 9 H 0.000227 -0.000081 0.468339 -0.023490 -0.000007 -0.000001 10 H -0.001578 0.000227 -0.023490 0.477472 -0.000006 -0.000004 11 H 0.002375 -0.002371 -0.000007 -0.000006 0.469770 -0.002370 12 H -0.000029 -0.000059 -0.000001 -0.000004 -0.002370 0.468333 13 H 0.001746 -0.000029 -0.000004 -0.000069 0.002374 -0.023482 14 H -0.000006 -0.000007 -0.002371 0.002375 0.000041 -0.000007 15 H -0.000004 -0.000001 -0.000059 -0.000029 -0.000007 -0.000082 16 H -0.000069 -0.000004 -0.000029 0.001746 -0.000006 0.000227 13 14 15 16 1 C -0.016297 -0.043476 0.392459 0.395188 2 C -0.000075 0.407762 -0.044225 -0.054303 3 C 0.000333 -0.043477 0.003249 0.000908 4 C 0.000908 0.000474 0.000121 0.000333 5 C -0.054303 -0.000293 0.000418 -0.000075 6 C 0.395188 0.000476 -0.009510 -0.016297 7 H 0.001746 -0.000006 -0.000004 -0.000069 8 H -0.000029 -0.000007 -0.000001 -0.000004 9 H -0.000004 -0.002371 -0.000059 -0.000029 10 H -0.000069 0.002375 -0.000029 0.001746 11 H 0.002374 0.000041 -0.000007 -0.000006 12 H -0.023482 -0.000007 -0.000082 0.000227 13 H 0.477427 -0.000006 0.000227 -0.001578 14 H -0.000006 0.469770 -0.002370 0.002374 15 H 0.000227 -0.002370 0.468333 -0.023482 16 H -0.001578 0.002374 -0.023482 0.477427 Mulliken atomic charges: 1 1 C -0.427242 2 C -0.219456 3 C -0.427216 4 C -0.427216 5 C -0.219456 6 C -0.427242 7 H 0.217623 8 H 0.214946 9 H 0.214946 10 H 0.217623 11 H 0.208741 12 H 0.214963 13 H 0.217640 14 H 0.208741 15 H 0.214963 16 H 0.217640 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005361 2 C -0.010715 3 C 0.005354 4 C 0.005354 5 C -0.010715 6 C 0.005361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064393 2 C -0.169007 3 C 0.064450 4 C 0.064450 5 C -0.169007 6 C 0.064393 7 H 0.003674 8 H 0.004928 9 H 0.004928 10 H 0.003674 11 H 0.022914 12 H 0.004947 13 H 0.003699 14 H 0.022914 15 H 0.004947 16 H 0.003699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073040 2 C -0.146092 3 C 0.073052 4 C 0.073052 5 C -0.146092 6 C 0.073040 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1424 Y= -0.0696 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0606 YY= -35.7985 ZZ= -44.8245 XY= -0.1691 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8339 YY= 3.0960 ZZ= -5.9300 XY= -0.1691 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2801 YYY= 1.3938 ZZZ= 0.0000 XYY= 0.2870 XXY= -1.3884 XXZ= 0.0000 XZZ= 2.0166 YZZ= 0.9858 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5556 YYYY= -267.2348 ZZZZ= -435.0994 XXXY= 44.7513 XXXZ= 0.0000 YYYX= 41.7290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2758 XXZZ= -83.8473 YYZZ= -108.5968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0080 N-N= 2.288450446266D+02 E-N=-9.960362045108D+02 KE= 2.312143512565D+02 Exact polarizability: 54.975 -9.450 69.584 0.000 0.000 63.730 Approx polarizability: 52.753 -10.500 68.985 0.000 0.000 59.553 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 -0.000023776 0.000031076 -0.000009553 2 6 0.000023060 0.000032629 0.000013925 3 6 -0.000010741 -0.000072276 -0.000044511 4 6 -0.000010741 -0.000072276 0.000044511 5 6 0.000023060 0.000032629 -0.000013925 6 6 -0.000023776 0.000031076 0.000009553 7 1 0.000003462 -0.000002422 -0.000005405 8 1 0.000009866 0.000005203 -0.000015118 9 1 0.000009866 0.000005203 0.000015118 10 1 0.000003462 -0.000002422 0.000005405 11 1 -0.000002479 -0.000000959 0.000012898 12 1 -0.000004726 0.000002386 0.000012691 13 1 0.000005333 0.000004362 0.000000188 14 1 -0.000002479 -0.000000959 -0.000012898 15 1 -0.000004726 0.000002386 -0.000012691 16 1 0.000005333 0.000004362 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072276 RMS 0.000021931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2908 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696315 0.998448 -1.090759 2 6 0 0.361214 0.184640 -1.389745 3 6 0 0.364024 -1.168661 -1.048840 4 6 0 0.364024 -1.168661 1.048840 5 6 0 0.361214 0.184640 1.389745 6 6 0 -0.696315 0.998448 1.090759 7 1 0 -0.564706 -1.707744 1.110345 8 1 0 1.232030 -1.760435 1.275330 9 1 0 1.232030 -1.760435 -1.275330 10 1 0 -0.564706 -1.707744 -1.110345 11 1 0 1.315887 0.649231 1.566787 12 1 0 -0.636675 2.054093 1.276840 13 1 0 -1.690904 0.593067 1.081821 14 1 0 1.315887 0.649231 -1.566787 15 1 0 -0.636675 2.054093 -1.276840 16 1 0 -1.690904 0.593067 -1.081821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367495 0.000000 3 C 2.412972 1.395582 0.000000 4 C 3.224680 2.788929 2.097679 0.000000 5 C 2.816655 2.779489 2.788929 1.395582 0.000000 6 C 2.181517 2.816655 3.224680 2.412972 1.367495 7 H 3.490795 3.269388 2.411479 1.075608 2.125208 8 H 4.114405 3.412369 2.550568 1.074677 2.134182 9 H 3.371056 2.134182 1.074677 2.550568 3.412369 10 H 2.709461 2.125208 1.075608 2.411479 3.269388 11 H 3.351635 3.141389 3.324496 2.116375 1.076378 12 H 2.592965 3.406069 4.098332 3.382236 2.122117 13 H 2.423560 3.238307 3.444724 2.706935 2.114903 14 H 2.097025 1.076378 2.116375 3.324496 3.141389 15 H 1.073578 2.122117 3.382236 4.098332 3.406069 16 H 1.074067 2.114903 2.706935 3.444724 3.238307 6 7 8 9 10 6 C 0.000000 7 H 2.709461 0.000000 8 H 3.371056 1.805065 0.000000 9 H 4.114405 2.987053 2.550660 0.000000 10 H 3.490795 2.220691 2.987053 1.805065 0.000000 11 H 2.097025 3.049640 2.428677 3.727083 4.032245 12 H 1.073578 3.766207 4.247668 4.955427 4.455923 13 H 1.074067 2.561809 3.757653 4.431554 3.371593 14 H 3.351635 4.032245 3.727083 2.428677 3.049640 15 H 2.592965 4.455923 4.955427 4.247668 3.766207 16 H 2.423560 3.371593 4.431554 3.757653 2.561809 11 12 13 14 15 11 H 0.000000 12 H 2.422851 0.000000 13 H 3.046168 1.812188 0.000000 14 H 3.133573 3.724561 4.007377 0.000000 15 H 3.724561 2.553680 2.968043 2.422851 0.000000 16 H 4.007377 2.968043 2.163642 3.046168 1.812188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5353343 3.7588745 2.3803468 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 228.8420733753 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) = -231.603907715 A.U. after 11 cycles Convg = 0.4495D-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= 2.64D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-03 1.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 7.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.46D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.49D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 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 0.000705992 -0.000888758 -0.011943695 2 6 -0.001033570 0.003470857 0.000110826 3 6 -0.000401161 -0.002801631 0.012646054 4 6 -0.000401160 -0.002801631 -0.012646054 5 6 -0.001033570 0.003470857 -0.000110826 6 6 0.000705992 -0.000888758 0.011943695 7 1 0.000370640 0.000020183 0.000676683 8 1 -0.000157940 0.000069705 -0.000064399 9 1 -0.000157940 0.000069705 0.000064399 10 1 0.000370640 0.000020183 -0.000676683 11 1 -0.000074622 0.000117338 0.000114692 12 1 0.000058817 -0.000042722 0.000129716 13 1 0.000531844 0.000055030 -0.000640264 14 1 -0.000074622 0.000117338 -0.000114692 15 1 0.000058817 -0.000042722 -0.000129716 16 1 0.000531844 0.000055030 0.000640264 ------------------------------------------------------------------- Cartesian Forces: Max 0.012646054 RMS 0.003687707 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 0.29072 # 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 -0.694207 0.996868 -1.111069 2 6 0 0.359042 0.190439 -1.389410 3 6 0 0.363854 -1.172755 -1.026999 4 6 0 0.363854 -1.172755 1.026999 5 6 0 0.359042 0.190439 1.389410 6 6 0 -0.694207 0.996868 1.111069 7 1 0 -0.563445 -1.710911 1.123984 8 1 0 1.230003 -1.760482 1.273979 9 1 0 1.230003 -1.760482 -1.273979 10 1 0 -0.563445 -1.710911 -1.123984 11 1 0 1.314819 0.651610 1.568850 12 1 0 -0.635828 2.055121 1.279886 13 1 0 -1.687151 0.591403 1.068537 14 1 0 1.314819 0.651610 -1.568850 15 1 0 -0.635828 2.055121 -1.279886 16 1 0 -1.687151 0.591403 -1.068537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355410 0.000000 3 C 2.415331 1.410554 0.000000 4 C 3.224608 2.774411 2.053999 0.000000 5 C 2.830558 2.778820 2.774411 1.410554 0.000000 6 C 2.222139 2.830558 3.224608 2.415331 1.355410 7 H 3.513492 3.283787 2.403378 1.076523 2.129921 8 H 4.122380 3.414426 2.527872 1.075470 2.139623 9 H 3.366319 2.139623 1.075470 2.527872 3.414426 10 H 2.710965 2.129921 1.076523 2.403378 3.283787 11 H 3.367099 3.142848 3.312262 2.127497 1.076284 12 H 2.615334 3.404695 4.091487 3.388584 2.116318 13 H 2.429202 3.223226 3.422010 2.705661 2.109654 14 H 2.089247 1.076284 2.127497 3.312262 3.142848 15 H 1.073223 2.116318 3.388584 4.091487 3.404695 16 H 1.073382 2.109654 2.705661 3.422010 3.223226 6 7 8 9 10 6 C 0.000000 7 H 2.710965 0.000000 8 H 3.366319 1.800392 0.000000 9 H 4.122380 2.994852 2.547958 0.000000 10 H 3.513492 2.247968 2.994852 1.800392 0.000000 11 H 2.089247 3.050784 2.431528 3.729217 4.044840 12 H 1.073223 3.769952 4.247374 4.956044 4.468425 13 H 1.073382 2.562506 3.752780 4.419110 3.372019 14 H 3.367099 4.044840 3.729217 2.431528 3.050784 15 H 2.615334 4.468425 4.956044 4.247374 3.769952 16 H 2.429202 3.372019 4.419110 3.752780 2.562506 11 12 13 14 15 11 H 0.000000 12 H 2.420407 0.000000 13 H 3.043972 1.814503 0.000000 14 H 3.137700 3.726951 3.996406 0.000000 15 H 3.726951 2.559771 2.960210 2.420407 0.000000 16 H 3.996406 2.960210 2.137075 3.043972 1.814503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5319843 3.7590631 2.3796050 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 228.8206395524 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) = -231.607023497 A.U. after 10 cycles Convg = 0.9543D-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= 2.45D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-05 9.55D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 8.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 4.95D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.35D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 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 0.001335416 -0.001338593 -0.021480956 2 6 -0.001637761 0.005579938 0.000428884 3 6 -0.000491623 -0.004425600 0.023638967 4 6 -0.000491623 -0.004425600 -0.023638967 5 6 -0.001637761 0.005579938 -0.000428884 6 6 0.001335416 -0.001338593 0.021480956 7 1 0.000438941 -0.000086936 0.001111571 8 1 -0.000252304 0.000073034 -0.000224962 9 1 -0.000252304 0.000073034 0.000224962 10 1 0.000438941 -0.000086936 -0.001111571 11 1 -0.000103722 0.000196827 0.000228602 12 1 0.000062747 0.000015283 0.000404050 13 1 0.000648306 -0.000013953 -0.001073686 14 1 -0.000103722 0.000196827 -0.000228602 15 1 0.000062747 0.000015283 -0.000404050 16 1 0.000648306 -0.000013953 0.001073686 ------------------------------------------------------------------- Cartesian Forces: Max 0.023638967 RMS 0.006711417 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 0.58135 # 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 -0.692711 0.995687 -1.131121 2 6 0 0.357498 0.195579 -1.388869 3 6 0 0.363604 -1.176650 -1.004505 4 6 0 0.363604 -1.176650 1.004505 5 6 0 0.357498 0.195579 1.388869 6 6 0 -0.692711 0.995687 1.131121 7 1 0 -0.561409 -1.713429 1.135918 8 1 0 1.227893 -1.760279 1.270844 9 1 0 1.227893 -1.760279 -1.270844 10 1 0 -0.561409 -1.713429 -1.135918 11 1 0 1.314008 0.653574 1.571714 12 1 0 -0.635401 2.055955 1.285563 13 1 0 -1.683143 0.590150 1.056911 14 1 0 1.314008 0.653574 -1.571714 15 1 0 -0.635401 2.055955 -1.285563 16 1 0 -1.683143 0.590150 -1.056911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345193 0.000000 3 C 2.418859 1.425056 0.000000 4 C 3.224243 2.758857 2.009011 0.000000 5 C 2.844901 2.777739 2.758857 1.425056 0.000000 6 C 2.262241 2.844901 3.224243 2.418859 1.345193 7 H 3.534970 3.295945 2.392738 1.077520 2.133702 8 H 4.129589 3.414242 2.502965 1.076362 2.144038 9 H 3.362081 2.144038 1.076362 2.502965 3.414242 10 H 2.712300 2.133702 1.077520 2.392738 3.295945 11 H 3.383678 3.144793 3.299984 2.138858 1.076152 12 H 2.639662 3.405795 4.085604 3.395105 2.111284 13 H 2.435754 3.209633 3.400029 2.704349 2.104780 14 H 2.082807 1.076152 2.138858 3.299984 3.144793 15 H 1.072989 2.111284 3.395105 4.085604 3.405795 16 H 1.072811 2.104780 2.704349 3.400029 3.209633 6 7 8 9 10 6 C 0.000000 7 H 2.712300 0.000000 8 H 3.362081 1.794994 0.000000 9 H 4.129589 2.999384 2.541689 0.000000 10 H 3.534970 2.271837 2.999384 1.794994 0.000000 11 H 2.082807 3.051198 2.434055 3.730180 4.056004 12 H 1.072989 3.773079 4.246849 4.956887 4.480770 13 H 1.072811 2.563397 3.747588 4.406483 3.372427 14 H 3.383678 4.056004 3.730180 2.434055 3.051198 15 H 2.639662 4.480770 4.956887 4.246849 3.773079 16 H 2.435754 3.372427 4.406483 3.747588 2.563397 11 12 13 14 15 11 H 0.000000 12 H 2.418419 0.000000 13 H 3.041704 1.816213 0.000000 14 H 3.143428 3.732412 3.987055 0.000000 15 H 3.732412 2.571126 2.955255 2.418419 0.000000 16 H 3.987055 2.955255 2.113822 3.041704 1.816213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5276250 3.7594100 2.3786620 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 228.8009729323 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) = -231.611644396 A.U. after 11 cycles Convg = 0.3617D-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= 2.27D+01 3.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 7.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-10 6.11D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.81D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001122689 -0.001193034 -0.027711382 2 6 -0.001370472 0.006341175 0.000942765 3 6 -0.000630531 -0.005334771 0.031681316 4 6 -0.000630531 -0.005334771 -0.031681316 5 6 -0.001370472 0.006341175 -0.000942765 6 6 0.001122689 -0.001193034 0.027711382 7 1 0.000528633 -0.000124404 0.001202044 8 1 -0.000293630 0.000089558 -0.000541293 9 1 -0.000293630 0.000089558 0.000541293 10 1 0.000528633 -0.000124404 -0.001202044 11 1 -0.000091890 0.000197369 0.000399124 12 1 0.000014604 0.000043743 0.000891625 13 1 0.000720599 -0.000019636 -0.001185598 14 1 -0.000091890 0.000197369 -0.000399124 15 1 0.000014604 0.000043743 -0.000891625 16 1 0.000720599 -0.000019636 0.001185598 ------------------------------------------------------------------- Cartesian Forces: Max 0.031681316 RMS 0.008782561 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 0.87197 # 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 -0.691847 0.994945 -1.150940 2 6 0 0.356617 0.199919 -1.388041 3 6 0 0.363276 -1.180223 -0.981473 4 6 0 0.363276 -1.180223 0.981473 5 6 0 0.356617 0.199919 1.388041 6 6 0 -0.691847 0.994945 1.150940 7 1 0 -0.558672 -1.715392 1.145364 8 1 0 1.225896 -1.759841 1.265208 9 1 0 1.225896 -1.759841 -1.265208 10 1 0 -0.558672 -1.715392 -1.145364 11 1 0 1.313520 0.654895 1.575480 12 1 0 -0.635554 2.056610 1.294834 13 1 0 -1.679134 0.589402 1.047473 14 1 0 1.313520 0.654895 -1.575480 15 1 0 -0.635554 2.056610 -1.294834 16 1 0 -1.679134 0.589402 -1.047473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336997 0.000000 3 C 2.423502 1.438796 0.000000 4 C 3.223636 2.742158 1.962947 0.000000 5 C 2.859680 2.776082 2.742158 1.438796 0.000000 6 C 2.301881 2.859680 3.223636 2.423502 1.336997 7 H 3.554810 3.305194 2.379040 1.078542 2.136600 8 H 4.135742 3.411163 2.475409 1.077301 2.147415 9 H 3.358518 2.147415 1.077301 2.475409 3.411163 10 H 2.713613 2.136600 1.078542 2.379040 3.305194 11 H 3.401543 3.147240 3.287649 2.150225 1.076011 12 H 2.666855 3.410209 4.081216 3.401903 2.107225 13 H 2.443814 3.198080 3.379296 2.703215 2.100469 14 H 2.077827 1.076011 2.150225 3.287649 3.147240 15 H 1.072850 2.107225 3.401903 4.081216 3.410209 16 H 1.072337 2.100469 2.703215 3.379296 3.198080 6 7 8 9 10 6 C 0.000000 7 H 2.713613 0.000000 8 H 3.358518 1.789140 0.000000 9 H 4.135742 2.999586 2.530417 0.000000 10 H 3.554810 2.290728 2.999586 1.789140 0.000000 11 H 2.077827 3.050961 2.436164 3.729361 4.065262 12 H 1.072850 3.775745 4.246313 4.958237 4.493159 13 H 1.072337 2.564585 3.742400 4.393933 3.372840 14 H 3.401543 4.065262 3.729361 2.436164 3.050961 15 H 2.666855 4.493159 4.958237 4.246313 3.775745 16 H 2.443814 3.372840 4.393933 3.742400 2.564585 11 12 13 14 15 11 H 0.000000 12 H 2.417118 0.000000 13 H 3.039583 1.817401 0.000000 14 H 3.150959 3.741978 3.979969 0.000000 15 H 3.741978 2.589668 2.954347 2.417118 0.000000 16 H 3.979969 2.954347 2.094947 3.039583 1.817401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5223359 3.7598020 2.3775096 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 228.7826500560 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) = -231.617207797 A.U. after 11 cycles Convg = 0.3458D-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= 2.14D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 3.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 2.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501043 -0.000772801 -0.031005061 2 6 -0.000653850 0.005961899 0.001571492 3 6 -0.000765767 -0.005387273 0.036502951 4 6 -0.000765767 -0.005387273 -0.036502951 5 6 -0.000653850 0.005961899 -0.001571492 6 6 0.000501043 -0.000772801 0.031005061 7 1 0.000609369 -0.000110142 0.001002041 8 1 -0.000291881 0.000113137 -0.000959022 9 1 -0.000291881 0.000113137 0.000959022 10 1 0.000609369 -0.000110142 -0.001002041 11 1 -0.000052713 0.000122524 0.000559331 12 1 -0.000064178 0.000051475 0.001520426 13 1 0.000717978 0.000021181 -0.001041471 14 1 -0.000052713 0.000122524 -0.000559331 15 1 -0.000064178 0.000051475 -0.001520426 16 1 0.000717978 0.000021181 0.001041471 ------------------------------------------------------------------- Cartesian Forces: Max 0.036502951 RMS 0.009935905 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.16259 # 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 -0.691530 0.994565 -1.170557 2 6 0 0.356330 0.203422 -1.386875 3 6 0 0.362876 -1.183344 -0.958136 4 6 0 0.362876 -1.183344 0.958136 5 6 0 0.356330 0.203422 1.386875 6 6 0 -0.691530 0.994565 1.170557 7 1 0 -0.555381 -1.716846 1.151892 8 1 0 1.224125 -1.759188 1.256808 9 1 0 1.224125 -1.759188 -1.256808 10 1 0 -0.555381 -1.716846 -1.151892 11 1 0 1.313383 0.655378 1.580023 12 1 0 -0.636304 2.057049 1.308264 13 1 0 -1.675358 0.589248 1.040480 14 1 0 1.313383 0.655378 -1.580023 15 1 0 -0.636304 2.057049 -1.308264 16 1 0 -1.675358 0.589248 -1.040480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330680 0.000000 3 C 2.429028 1.451544 0.000000 4 C 3.222793 2.724379 1.916273 0.000000 5 C 2.874783 2.773751 2.724379 1.451544 0.000000 6 C 2.341115 2.874783 3.222793 2.429028 1.330680 7 H 3.572682 3.311192 2.362211 1.079520 2.138660 8 H 4.140651 3.404991 2.445266 1.078216 2.149843 9 H 3.355641 2.149843 1.078216 2.445266 3.404991 10 H 2.714891 2.138660 1.079520 2.362211 3.311192 11 H 3.420587 3.150032 3.275151 2.161274 1.075882 12 H 2.697495 3.418338 4.078613 3.408973 2.104147 13 H 2.453749 3.188835 3.360200 2.702454 2.096809 14 H 2.074220 1.075882 2.161274 3.275151 3.150032 15 H 1.072794 2.104147 3.408973 4.078613 3.418338 16 H 1.071970 2.096809 2.702454 3.360200 3.188835 6 7 8 9 10 6 C 0.000000 7 H 2.714891 0.000000 8 H 3.355641 1.783099 0.000000 9 H 4.140651 2.995041 2.513615 0.000000 10 H 3.572682 2.303785 2.995041 1.783099 0.000000 11 H 2.074220 3.050086 2.437738 3.726353 4.072234 12 H 1.072794 3.778000 4.245882 4.960288 4.505686 13 H 1.071970 2.566092 3.737506 4.381744 3.373264 14 H 3.420587 4.072234 3.726353 2.437738 3.050086 15 H 2.697495 4.505686 4.960288 4.245882 3.778000 16 H 2.453749 3.373264 4.381744 3.737506 2.566092 11 12 13 14 15 11 H 0.000000 12 H 2.416571 0.000000 13 H 3.037772 1.818181 0.000000 14 H 3.160046 3.756084 3.975422 0.000000 15 H 3.756084 2.616528 2.958153 2.416571 0.000000 16 H 3.975422 2.958153 2.080959 3.037772 1.818181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5166836 3.7599699 2.3761815 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 228.7709821678 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) = -231.623237643 A.U. after 11 cycles Convg = 0.2991D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 9.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 3.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.96D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161205 -0.000353609 -0.032151047 2 6 0.000128352 0.004943752 0.002234782 3 6 -0.000869558 -0.004775579 0.038419913 4 6 -0.000869558 -0.004775579 -0.038419913 5 6 0.000128352 0.004943752 -0.002234782 6 6 -0.000161205 -0.000353609 0.032151047 7 1 0.000656344 -0.000074810 0.000634721 8 1 -0.000257276 0.000135848 -0.001377548 9 1 -0.000257276 0.000135848 0.001377548 10 1 0.000656344 -0.000074810 -0.000634721 11 1 -0.000004226 -0.000002110 0.000679390 12 1 -0.000146933 0.000033538 0.002190990 13 1 0.000654501 0.000092970 -0.000748630 14 1 -0.000004226 -0.000002110 -0.000679390 15 1 -0.000146933 0.000033538 -0.002190990 16 1 0.000654501 0.000092970 0.000748630 ------------------------------------------------------------------- Cartesian Forces: Max 0.038419913 RMS 0.010352230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.45319 # 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 -0.691632 0.994427 -1.190058 2 6 0 0.356517 0.206129 -1.385341 3 6 0 0.362415 -1.185912 -0.934800 4 6 0 0.362415 -1.185912 0.934800 5 6 0 0.356517 0.206129 1.385341 6 6 0 -0.691632 0.994427 1.190058 7 1 0 -0.551711 -1.717867 1.155398 8 1 0 1.222646 -1.758329 1.245773 9 1 0 1.222646 -1.758329 -1.245773 10 1 0 -0.551711 -1.717867 -1.155398 11 1 0 1.313581 0.654884 1.585193 12 1 0 -0.637582 2.057184 1.326211 13 1 0 -1.671984 0.589771 1.036010 14 1 0 1.313581 0.654884 -1.585193 15 1 0 -0.637582 2.057184 -1.326211 16 1 0 -1.671984 0.589771 -1.036010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325959 0.000000 3 C 2.435169 1.463147 0.000000 4 C 3.221787 2.705711 1.869601 0.000000 5 C 2.890106 2.770683 2.705711 1.463147 0.000000 6 C 2.380115 2.890106 3.221787 2.435169 1.325959 7 H 3.588492 3.313909 2.342548 1.080400 2.139980 8 H 4.144321 3.395886 2.412998 1.079057 2.151454 9 H 3.353391 2.151454 1.079057 2.412998 3.395886 10 H 2.716122 2.139980 1.080400 2.342548 3.313909 11 H 3.440666 3.153003 3.262455 2.171694 1.075775 12 H 2.732029 3.430328 4.077970 3.416265 2.101936 13 H 2.465809 3.181971 3.343041 2.702234 2.093808 14 H 2.071787 1.075775 2.171694 3.262455 3.153003 15 H 1.072806 2.101936 3.416265 4.077970 3.430328 16 H 1.071712 2.093808 2.702234 3.343041 3.181971 6 7 8 9 10 6 C 0.000000 7 H 2.716122 0.000000 8 H 3.353391 1.777118 0.000000 9 H 4.144321 2.985901 2.491547 0.000000 10 H 3.588492 2.310796 2.985901 1.777118 0.000000 11 H 2.071787 3.048603 2.438662 3.721053 4.076775 12 H 1.072806 3.779889 4.245593 4.963234 4.518492 13 H 1.071712 2.567968 3.733156 4.370239 3.373792 14 H 3.440666 4.076775 3.721053 2.438662 3.048603 15 H 2.732029 4.518492 4.963234 4.245593 3.779889 16 H 2.465809 3.373792 4.370239 3.733156 2.567968 11 12 13 14 15 11 H 0.000000 12 H 2.416724 0.000000 13 H 3.036353 1.818655 0.000000 14 H 3.170386 3.774885 3.973480 0.000000 15 H 3.774885 2.652421 2.967048 2.416724 0.000000 16 H 3.973480 2.967048 2.072020 3.036353 1.818655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113321 3.7594171 2.3746349 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 228.7707415108 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) = -231.629376943 A.U. after 11 cycles Convg = 0.2417D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 9.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.90D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654851 -0.000091970 -0.031902258 2 6 0.000746017 0.003720340 0.002840335 3 6 -0.000929419 -0.003768105 0.037907199 4 6 -0.000929419 -0.003768105 -0.037907199 5 6 0.000746017 0.003720340 -0.002840335 6 6 -0.000654851 -0.000091970 0.031902258 7 1 0.000661276 -0.000037877 0.000229272 8 1 -0.000206038 0.000156763 -0.001699325 9 1 -0.000206038 0.000156763 0.001699325 10 1 0.000661276 -0.000037877 -0.000229272 11 1 0.000039389 -0.000146683 0.000749540 12 1 -0.000210545 -0.000013100 0.002815530 13 1 0.000554171 0.000180632 -0.000402716 14 1 0.000039389 -0.000146683 -0.000749540 15 1 -0.000210545 -0.000013100 -0.002815530 16 1 0.000554171 0.000180632 0.000402716 ------------------------------------------------------------------- Cartesian Forces: Max 0.037907199 RMS 0.010216773 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= -0.0018531850 Current lowest Hessian eigenvalue = 0.0005940988 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.74380 # 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 -0.692020 0.994402 -1.209609 2 6 0 0.357049 0.208122 -1.383433 3 6 0 0.361901 -1.187867 -0.911822 4 6 0 0.361901 -1.187867 0.911822 5 6 0 0.357049 0.208122 1.383433 6 6 0 -0.692020 0.994402 1.209609 7 1 0 -0.547834 -1.718533 1.156102 8 1 0 1.221475 -1.757245 1.232592 9 1 0 1.221475 -1.757245 -1.232592 10 1 0 -0.547834 -1.718533 -1.156102 11 1 0 1.314065 0.653336 1.590850 12 1 0 -0.639247 2.056878 1.348904 13 1 0 -1.669113 0.591048 1.034024 14 1 0 1.314065 0.653336 -1.590850 15 1 0 -0.639247 2.056878 -1.348904 16 1 0 -1.669113 0.591048 -1.034024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322497 0.000000 3 C 2.441664 1.473508 0.000000 4 C 3.220794 2.686449 1.823645 0.000000 5 C 2.905624 2.766867 2.686449 1.473508 0.000000 6 C 2.419217 2.905624 3.220794 2.441664 1.322497 7 H 3.602415 3.313617 2.320676 1.081156 2.140676 8 H 4.146971 3.384300 2.379406 1.079792 2.152360 9 H 3.351649 2.152360 1.079792 2.379406 3.384300 10 H 2.717291 2.140676 1.081156 2.320676 3.313617 11 H 3.461686 3.156019 3.249617 2.181221 1.075693 12 H 2.770853 3.446182 4.079406 3.423698 2.100404 13 H 2.480180 3.177431 3.328044 2.702682 2.091424 14 H 2.070278 1.075693 2.181221 3.249617 3.156019 15 H 1.072867 2.100404 3.423698 4.079406 3.446182 16 H 1.071557 2.091424 2.702682 3.328044 3.177431 6 7 8 9 10 6 C 0.000000 7 H 2.717291 0.000000 8 H 3.351649 1.771385 0.000000 9 H 4.146971 2.972846 2.465184 0.000000 10 H 3.602415 2.312204 2.972846 1.771385 0.000000 11 H 2.070278 3.046546 2.438816 3.713664 4.078992 12 H 1.072867 3.781436 4.245392 4.967287 4.531792 13 H 1.071557 2.570279 3.729532 4.359762 3.374624 14 H 3.461686 4.078992 3.713664 2.438816 3.046546 15 H 2.770853 4.531792 4.967287 4.245392 3.781436 16 H 2.480180 3.374624 4.359762 3.729532 2.570279 11 12 13 14 15 11 H 0.000000 12 H 2.417415 0.000000 13 H 3.035340 1.818909 0.000000 14 H 3.181699 3.798356 3.974065 0.000000 15 H 3.798356 2.697807 2.981212 2.417415 0.000000 16 H 3.974065 2.981212 2.068048 3.035340 1.818909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069226 3.7573599 2.3727053 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 228.7831937327 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) = -231.635363583 A.U. after 11 cycles Convg = 0.1999D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.21D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.78D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 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 -0.000922215 -0.000025321 -0.030812884 2 6 0.001124106 0.002556180 0.003295233 3 6 -0.000945266 -0.002601501 0.035403938 4 6 -0.000945266 -0.002601501 -0.035403938 5 6 0.001124106 0.002556180 -0.003295233 6 6 -0.000922215 -0.000025321 0.030812884 7 1 0.000627787 -0.000005916 -0.000117626 8 1 -0.000153000 0.000178298 -0.001859904 9 1 -0.000153000 0.000178298 0.001859904 10 1 0.000627787 -0.000005916 0.000117626 11 1 0.000070671 -0.000285024 0.000771860 12 1 -0.000241661 -0.000088006 0.003332803 13 1 0.000439578 0.000271291 -0.000065270 14 1 0.000070671 -0.000285024 -0.000771860 15 1 -0.000241661 -0.000088006 -0.003332803 16 1 0.000439578 0.000271291 0.000065270 ------------------------------------------------------------------- Cartesian Forces: Max 0.035403938 RMS 0.009674043 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.03442 # 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 -0.692578 0.994370 -1.229471 2 6 0 0.357812 0.209503 -1.381179 3 6 0 0.361343 -1.189179 -0.889623 4 6 0 0.361343 -1.189179 0.889623 5 6 0 0.357812 0.209503 1.381179 6 6 0 -0.692578 0.994370 1.229471 7 1 0 -0.543910 -1.718896 1.154484 8 1 0 1.220586 -1.755882 1.218013 9 1 0 1.220586 -1.755882 -1.218013 10 1 0 -0.543910 -1.718896 -1.154484 11 1 0 1.314780 0.650719 1.596882 12 1 0 -0.641115 2.055954 1.376557 13 1 0 -1.666794 0.593150 1.034463 14 1 0 1.314780 0.650719 -1.596882 15 1 0 -0.641115 2.055954 -1.376557 16 1 0 -1.666794 0.593150 -1.034463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319982 0.000000 3 C 2.448292 1.482549 0.000000 4 C 3.220123 2.666995 1.779245 0.000000 5 C 2.921443 2.762358 2.666995 1.482549 0.000000 6 C 2.458942 2.921443 3.220123 2.448292 1.319982 7 H 3.614852 3.310802 2.297489 1.081774 2.140845 8 H 4.149007 3.370892 2.345545 1.080413 2.152612 9 H 3.350256 2.152612 1.080413 2.345545 3.370892 10 H 2.718371 2.140845 1.081774 2.297489 3.310802 11 H 3.483656 3.159004 3.236816 2.189631 1.075634 12 H 2.814425 3.465883 4.083060 3.431168 2.099348 13 H 2.497093 3.175145 3.315440 2.703889 2.089600 14 H 2.069438 1.075634 2.189631 3.236816 3.159004 15 H 1.072961 2.099348 3.431168 4.083060 3.465883 16 H 1.071495 2.089600 2.703889 3.315440 3.175145 6 7 8 9 10 6 C 0.000000 7 H 2.718371 0.000000 8 H 3.350256 1.766027 0.000000 9 H 4.149007 2.956951 2.436027 0.000000 10 H 3.614852 2.308967 2.956951 1.766027 0.000000 11 H 2.069438 3.043933 2.438061 3.704624 4.079194 12 H 1.072961 3.782627 4.245134 4.972708 4.545890 13 H 1.071495 2.573098 3.726742 4.350697 3.376080 14 H 3.483656 4.079194 3.704624 2.438061 3.043933 15 H 2.814425 4.545890 4.972708 4.245134 3.782627 16 H 2.497093 3.376080 4.350697 3.726742 2.573098 11 12 13 14 15 11 H 0.000000 12 H 2.418420 0.000000 13 H 3.034702 1.819022 0.000000 14 H 3.193765 3.826428 3.977069 0.000000 15 H 3.826428 2.753114 3.000805 2.418420 0.000000 16 H 3.977069 3.000805 2.068927 3.034702 1.819022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040125 3.7526641 2.3700719 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 228.8037668100 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) = -231.641000386 A.U. after 11 cycles Convg = 0.1921D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 9.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-10 5.51D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990097 -0.000121155 -0.029234936 2 6 0.001279433 0.001582736 0.003514039 3 6 -0.000922607 -0.001453869 0.031285429 4 6 -0.000922607 -0.001453869 -0.031285429 5 6 0.001279433 0.001582736 -0.003514039 6 6 -0.000990097 -0.000121155 0.029234936 7 1 0.000563052 0.000021579 -0.000351047 8 1 -0.000107292 0.000200907 -0.001835154 9 1 -0.000107292 0.000200907 0.001835154 10 1 0.000563052 0.000021579 0.000351047 11 1 0.000088004 -0.000397508 0.000753498 12 1 -0.000236863 -0.000186961 0.003705319 13 1 0.000326370 0.000354271 0.000234014 14 1 0.000088004 -0.000397508 -0.000753498 15 1 -0.000236864 -0.000186961 -0.003705319 16 1 0.000326370 0.000354272 -0.000234014 ------------------------------------------------------------------- Cartesian Forces: Max 0.031285429 RMS 0.008833202 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.32502 # 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 -0.693217 0.994223 -1.249994 2 6 0 0.358718 0.210376 -1.378654 3 6 0 0.360745 -1.189841 -0.868732 4 6 0 0.360745 -1.189841 0.868732 5 6 0 0.358718 0.210376 1.378654 6 6 0 -0.693217 0.994223 1.249994 7 1 0 -0.540094 -1.718966 1.151201 8 1 0 1.219930 -1.754170 1.202973 9 1 0 1.219930 -1.754170 -1.202973 10 1 0 -0.540094 -1.718966 -1.151201 11 1 0 1.315677 0.647068 1.603211 12 1 0 -0.642973 2.054193 1.409436 13 1 0 -1.665050 0.596145 1.037350 14 1 0 1.315677 0.647068 -1.603211 15 1 0 -0.642973 2.054193 -1.409436 16 1 0 -1.665050 0.596145 -1.037350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318157 0.000000 3 C 2.454859 1.490179 0.000000 4 C 3.220244 2.647896 1.737463 0.000000 5 C 2.937818 2.757309 2.647896 1.490179 0.000000 6 C 2.499988 2.937818 3.220244 2.454859 1.318157 7 H 3.626373 3.306114 2.274118 1.082254 2.140551 8 H 4.151005 3.356476 2.312710 1.080918 2.152206 9 H 3.349031 2.152206 1.080918 2.312710 3.356476 10 H 2.719302 2.140551 1.082254 2.274118 3.306114 11 H 3.506701 3.161960 3.224380 2.196722 1.075590 12 H 2.863325 3.489484 4.089164 3.438542 2.098570 13 H 2.516916 3.175143 3.305562 2.705924 2.088287 14 H 2.069042 1.075590 2.196722 3.224380 3.161960 15 H 1.073072 2.098570 3.438542 4.089164 3.489484 16 H 1.071514 2.088287 2.705924 3.305562 3.175143 6 7 8 9 10 6 C 0.000000 7 H 2.719302 0.000000 8 H 3.349031 1.761138 0.000000 9 H 4.151005 2.939568 2.405947 0.000000 10 H 3.626373 2.302402 2.939568 1.761138 0.000000 11 H 2.069042 3.040775 2.436247 3.694561 4.077841 12 H 1.073072 3.783385 4.244605 4.979832 4.561160 13 H 1.071514 2.576476 3.724852 4.343517 3.378612 14 H 3.506701 4.077841 3.694561 2.436247 3.040775 15 H 2.863325 4.561160 4.979832 4.244605 3.783385 16 H 2.516916 3.378612 4.343517 3.724852 2.576476 11 12 13 14 15 11 H 0.000000 12 H 2.419476 0.000000 13 H 3.034390 1.819064 0.000000 14 H 3.206422 3.859062 3.982447 0.000000 15 H 3.859062 2.818873 3.026105 2.419476 0.000000 16 H 3.982447 3.026105 2.074700 3.034390 1.819064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5030598 3.7437714 2.3662268 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 228.8200566083 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) = -231.646140307 A.U. after 11 cycles Convg = 0.1995D-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= 1.83D+01 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 9.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-10 5.41D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.88D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 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 -0.000914527 -0.000318941 -0.027368930 2 6 0.001265074 0.000855649 0.003422994 3 6 -0.000868650 -0.000451032 0.025933198 4 6 -0.000868650 -0.000451032 -0.025933198 5 6 0.001265074 0.000855649 -0.003422994 6 6 -0.000914527 -0.000318941 0.027368930 7 1 0.000473930 0.000046714 -0.000453405 8 1 -0.000072430 0.000220666 -0.001638004 9 1 -0.000072430 0.000220666 0.001638004 10 1 0.000473930 0.000046714 0.000453405 11 1 0.000093444 -0.000470602 0.000702894 12 1 -0.000200301 -0.000302670 0.003910550 13 1 0.000223461 0.000420215 0.000486788 14 1 0.000093444 -0.000470602 -0.000702894 15 1 -0.000200301 -0.000302670 -0.003910550 16 1 0.000223461 0.000420215 -0.000486788 ------------------------------------------------------------------- Cartesian Forces: Max 0.027368930 RMS 0.007792400 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 2.61559 # 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 -0.693871 0.993867 -1.271576 2 6 0 0.359703 0.210851 -1.376020 3 6 0 0.360110 -1.189865 -0.849851 4 6 0 0.360110 -1.189865 0.849851 5 6 0 0.359703 0.210851 1.376020 6 6 0 -0.693871 0.993867 1.271576 7 1 0 -0.536566 -1.718707 1.147036 8 1 0 1.219448 -1.752060 1.188552 9 1 0 1.219448 -1.752060 -1.188552 10 1 0 -0.536566 -1.718707 -1.147036 11 1 0 1.316720 0.642486 1.609764 12 1 0 -0.644590 2.051345 1.447788 13 1 0 -1.663902 0.600081 1.042868 14 1 0 1.316720 0.642486 -1.609764 15 1 0 -0.644590 2.051345 -1.447788 16 1 0 -1.663902 0.600081 -1.042868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316831 0.000000 3 C 2.461181 1.496282 0.000000 4 C 3.221803 2.629926 1.699703 0.000000 5 C 2.955148 2.752041 2.629926 1.496282 0.000000 6 C 2.543152 2.955148 3.221803 2.461181 1.316831 7 H 3.637649 3.300349 2.251946 1.082599 2.139843 8 H 4.153689 3.342037 2.282458 1.081315 2.151121 9 H 3.347805 2.151121 1.081315 2.282458 3.342037 10 H 2.719984 2.139843 1.082599 2.251946 3.300349 11 H 3.531015 3.164980 3.212837 2.202290 1.075558 12 H 2.918155 3.517089 4.098050 3.445634 2.097898 13 H 2.540213 3.177657 3.298927 2.708835 2.087455 14 H 2.068892 1.075558 2.202290 3.212837 3.164980 15 H 1.073191 2.097898 3.445634 4.098050 3.517089 16 H 1.071604 2.087455 2.708835 3.298927 3.177657 6 7 8 9 10 6 C 0.000000 7 H 2.719984 0.000000 8 H 3.347805 1.756821 0.000000 9 H 4.153689 2.922271 2.377104 0.000000 10 H 3.637649 2.294072 2.922271 1.756821 0.000000 11 H 2.068892 3.037107 2.433256 3.684275 4.075518 12 H 1.073191 3.783572 4.243552 4.989069 4.577999 13 H 1.071604 2.580410 3.723909 4.338838 3.382802 14 H 3.531015 4.075518 3.684275 2.433256 3.037107 15 H 2.918155 4.577999 4.989069 4.243552 3.783572 16 H 2.540213 3.382802 4.338838 3.723909 2.580410 11 12 13 14 15 11 H 0.000000 12 H 2.420301 0.000000 13 H 3.034349 1.819100 0.000000 14 H 3.219528 3.896183 3.990284 0.000000 15 H 3.896183 2.895575 3.057537 2.420301 0.000000 16 H 3.990284 3.057537 2.085737 3.034349 1.819100 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044132 3.7286787 2.3604621 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 228.8101378428 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) = -231.650689770 A.U. after 11 cycles Convg = 0.2147D-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= 1.83D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 9.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 5.75D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.88D-08. Inverted reduced A of dimension 311 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 -0.000752375 -0.000552899 -0.025321265 2 6 0.001140687 0.000390830 0.002969979 3 6 -0.000792071 0.000322215 0.019859646 4 6 -0.000792071 0.000322215 -0.019859646 5 6 0.001140687 0.000390830 -0.002969979 6 6 -0.000752375 -0.000552899 0.025321265 7 1 0.000367538 0.000070091 -0.000437605 8 1 -0.000048684 0.000229997 -0.001313851 9 1 -0.000048684 0.000229997 0.001313851 10 1 0.000367538 0.000070091 0.000437605 11 1 0.000091054 -0.000495895 0.000628770 12 1 -0.000141457 -0.000424299 0.003934570 13 1 0.000135308 0.000459959 0.000695229 14 1 0.000091054 -0.000495895 -0.000628770 15 1 -0.000141457 -0.000424299 -0.003934570 16 1 0.000135308 0.000459959 -0.000695229 ------------------------------------------------------------------- Cartesian Forces: Max 0.025321265 RMS 0.006666478 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.90606 # 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 -0.694489 0.993223 -1.294544 2 6 0 0.360724 0.211051 -1.373574 3 6 0 0.359439 -1.189296 -0.833838 4 6 0 0.359439 -1.189296 0.833838 5 6 0 0.360724 0.211051 1.373574 6 6 0 -0.694489 0.993223 1.294544 7 1 0 -0.533551 -1.718055 1.142835 8 1 0 1.219068 -1.749583 1.175903 9 1 0 1.219068 -1.749583 -1.175903 10 1 0 -0.533551 -1.718055 -1.142835 11 1 0 1.317894 0.637210 1.616441 12 1 0 -0.645722 2.047177 1.491498 13 1 0 -1.663378 0.604917 1.051371 14 1 0 1.317894 0.637210 -1.616441 15 1 0 -0.645722 2.047177 -1.491498 16 1 0 -1.663378 0.604917 -1.051371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315870 0.000000 3 C 2.467064 1.500763 0.000000 4 C 3.225549 2.614124 1.667676 0.000000 5 C 2.973907 2.747149 2.614124 1.500763 0.000000 6 C 2.589088 2.973907 3.225549 2.467064 1.315870 7 H 3.649349 3.294464 2.232544 1.082819 2.138789 8 H 4.157859 3.328765 2.256533 1.081615 2.149399 9 H 3.346455 2.149399 1.081615 2.256533 3.328765 10 H 2.720284 2.138789 1.082819 2.232544 3.294464 11 H 3.556721 3.168277 3.202909 2.206179 1.075533 12 H 2.979132 3.548652 4.110024 3.452192 2.097188 13 H 2.567654 3.183156 3.296211 2.712621 2.087087 14 H 2.068828 1.075533 2.206179 3.202909 3.168277 15 H 1.073308 2.097188 3.452192 4.110024 3.548652 16 H 1.071756 2.087087 2.712621 3.296211 3.183156 6 7 8 9 10 6 C 0.000000 7 H 2.720284 0.000000 8 H 3.346455 1.753214 0.000000 9 H 4.157859 2.906753 2.351805 0.000000 10 H 3.649349 2.285671 2.906753 1.753214 0.000000 11 H 2.068828 3.033055 2.429119 3.674742 4.072926 12 H 1.073308 3.783004 4.241749 5.000786 4.596659 13 H 1.071756 2.584778 3.723933 4.337386 3.389285 14 H 3.556721 4.072926 3.674742 2.429119 3.033055 15 H 2.979132 4.596659 5.000786 4.241749 3.783004 16 H 2.567654 3.389285 4.337386 3.723933 2.584778 11 12 13 14 15 11 H 0.000000 12 H 2.420621 0.000000 13 H 3.034523 1.819190 0.000000 14 H 3.232882 3.937396 4.000781 0.000000 15 H 3.937396 2.982997 3.095469 2.420621 0.000000 16 H 4.000781 3.095469 2.102743 3.034523 1.819190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082515 3.7051973 2.3519516 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 228.7432428102 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) = -231.654623485 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 1.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 8.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 6.11D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.91D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552412 -0.000764270 -0.023156900 2 6 0.000962562 0.000172106 0.002155679 3 6 -0.000705241 0.000822318 0.013813190 4 6 -0.000705241 0.000822318 -0.013813190 5 6 0.000962562 0.000172106 -0.002155679 6 6 -0.000552412 -0.000764270 0.023156900 7 1 0.000254323 0.000090278 -0.000341874 8 1 -0.000035633 0.000221274 -0.000935744 9 1 -0.000035633 0.000221274 0.000935744 10 1 0.000254323 0.000090278 0.000341874 11 1 0.000086001 -0.000471406 0.000540987 12 1 -0.000073716 -0.000534942 0.003774799 13 1 0.000064116 0.000464643 0.000863132 14 1 0.000086001 -0.000471406 -0.000540987 15 1 -0.000073716 -0.000534942 -0.003774799 16 1 0.000064116 0.000464643 -0.000863132 ------------------------------------------------------------------- Cartesian Forces: Max 0.023156900 RMS 0.005597082 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 3.19641 # 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 -0.695029 0.992243 -1.318951 2 6 0 0.361746 0.211123 -1.371769 3 6 0 0.358734 -1.188231 -0.821428 4 6 0 0.358734 -1.188231 0.821428 5 6 0 0.361746 0.211123 1.371769 6 6 0 -0.695029 0.992243 1.318951 7 1 0 -0.531286 -1.716950 1.139353 8 1 0 1.218691 -1.746909 1.165987 9 1 0 1.218691 -1.746909 -1.165987 10 1 0 -0.531286 -1.716950 -1.139353 11 1 0 1.319202 0.631658 1.623074 12 1 0 -0.646171 2.041600 1.539539 13 1 0 -1.663488 0.610404 1.063244 14 1 0 1.319202 0.631658 -1.623074 15 1 0 -0.646171 2.041600 -1.539539 16 1 0 -1.663488 0.610404 -1.063244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315185 0.000000 3 C 2.472329 1.503688 0.000000 4 C 3.232044 2.601598 1.642856 0.000000 5 C 2.994477 2.743537 2.601598 1.503688 0.000000 6 C 2.637903 2.994477 3.232044 2.472329 1.315185 7 H 3.661939 3.289484 2.217283 1.082938 2.137519 8 H 4.164155 3.317897 2.236395 1.081835 2.147228 9 H 3.344947 2.147228 1.081835 2.236395 3.317897 10 H 2.720071 2.137519 1.082938 2.217283 3.289484 11 H 3.583666 3.172169 3.195323 2.208423 1.075512 12 H 3.045408 3.583610 4.125023 3.457937 2.096352 13 H 2.599724 3.192222 3.297947 2.717158 2.087148 14 H 2.068729 1.075512 2.208423 3.195323 3.172169 15 H 1.073405 2.096352 3.457937 4.125023 3.583610 16 H 1.071961 2.087148 2.717158 3.297947 3.192222 6 7 8 9 10 6 C 0.000000 7 H 2.720071 0.000000 8 H 3.344947 1.750436 0.000000 9 H 4.164155 2.894462 2.331973 0.000000 10 H 3.661939 2.278707 2.894462 1.750436 0.000000 11 H 2.068729 3.028903 2.424172 3.666953 4.070783 12 H 1.073405 3.781540 4.239110 5.015016 4.616964 13 H 1.071961 2.589256 3.724840 4.339740 3.398513 14 H 3.583666 4.070783 3.666953 2.424172 3.028903 15 H 3.045408 4.616964 5.015016 4.239110 3.781540 16 H 2.599724 3.398513 4.339740 3.724840 2.589256 11 12 13 14 15 11 H 0.000000 12 H 2.420250 0.000000 13 H 3.034848 1.819371 0.000000 14 H 3.246149 3.981552 4.014124 0.000000 15 H 3.981552 3.079079 3.139703 2.420250 0.000000 16 H 4.014124 3.139703 2.126487 3.034848 1.819371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144637 3.6718165 2.3400502 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 228.5881738371 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) = -231.657990061 A.U. after 10 cycles Convg = 0.9803D-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= 1.84D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 8.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-10 6.34D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.91D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353923 -0.000915920 -0.020942461 2 6 0.000780771 0.000140327 0.001084402 3 6 -0.000625472 0.001064630 0.008673998 4 6 -0.000625472 0.001064630 -0.008673998 5 6 0.000780771 0.000140327 -0.001084402 6 6 -0.000353923 -0.000915920 0.020942461 7 1 0.000149456 0.000105369 -0.000220646 8 1 -0.000033092 0.000192657 -0.000588682 9 1 -0.000033092 0.000192657 0.000588682 10 1 0.000149456 0.000105369 0.000220646 11 1 0.000083277 -0.000405919 0.000451119 12 1 -0.000011979 -0.000610453 0.003454679 13 1 0.000010961 0.000429309 0.000989985 14 1 0.000083277 -0.000405919 -0.000451119 15 1 -0.000011979 -0.000610453 -0.003454679 16 1 0.000010961 0.000429309 -0.000989985 ------------------------------------------------------------------- Cartesian Forces: Max 0.020942461 RMS 0.004710065 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 = 0.29027 NET REACTION COORDINATE UP TO THIS POINT = 3.48669 # 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 -0.695456 0.990926 -1.344492 2 6 0 0.362757 0.211208 -1.371091 3 6 0 0.357988 -1.186807 -0.812726 4 6 0 0.357988 -1.186807 0.812726 5 6 0 0.362757 0.211208 1.371091 6 6 0 -0.695456 0.990926 1.344492 7 1 0 -0.529913 -1.715373 1.136958 8 1 0 1.218181 -1.744316 1.159101 9 1 0 1.218181 -1.744316 -1.159101 10 1 0 -0.529913 -1.715373 -1.136958 11 1 0 1.320670 0.626354 1.629460 12 1 0 -0.645877 2.034802 1.589832 13 1 0 -1.664171 0.616038 1.078646 14 1 0 1.320670 0.626354 -1.629460 15 1 0 -0.645877 2.034802 -1.589832 16 1 0 -1.664171 0.616038 -1.078646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314718 0.000000 3 C 2.476902 1.505404 0.000000 4 C 3.241274 2.592976 1.625453 0.000000 5 C 3.016979 2.742181 2.592976 1.505404 0.000000 6 C 2.688984 3.016979 3.241274 2.476902 1.314718 7 H 3.675466 3.286165 2.206585 1.082994 2.136210 8 H 4.172713 3.310241 2.222353 1.082000 2.144939 9 H 3.343340 2.144939 1.082000 2.222353 3.310241 10 H 2.719288 2.136210 1.082994 2.206585 3.286165 11 H 3.611380 3.176987 3.190389 2.209381 1.075499 12 H 3.114866 3.620759 4.142317 3.462716 2.095396 13 H 2.636390 3.205236 3.304039 2.722149 2.087546 14 H 2.068546 1.075499 2.209381 3.190389 3.176987 15 H 1.073464 2.095396 3.462716 4.142317 3.620759 16 H 1.072206 2.087546 2.722149 3.304039 3.205236 6 7 8 9 10 6 C 0.000000 7 H 2.719288 0.000000 8 H 3.343340 1.748474 0.000000 9 H 4.172713 2.885924 2.318203 0.000000 10 H 3.675466 2.273916 2.885924 1.748474 0.000000 11 H 2.068546 3.025045 2.419053 3.661510 4.069571 12 H 1.073464 3.779200 4.235796 5.031210 4.638172 13 H 1.072206 2.593341 3.726352 4.345888 3.410414 14 H 3.611380 4.069571 3.661510 2.419053 3.025045 15 H 3.114866 4.638172 5.031210 4.235796 3.779200 16 H 2.636390 3.410414 4.345888 3.726352 2.593341 11 12 13 14 15 11 H 0.000000 12 H 2.419215 0.000000 13 H 3.035256 1.819649 0.000000 14 H 3.258920 4.026769 4.030288 0.000000 15 H 4.026769 3.179663 3.189136 2.419215 0.000000 16 H 4.030288 3.189136 2.157293 3.035256 1.819649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226375 3.6288036 2.3247180 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 228.3300291869 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) = -231.660884030 A.U. after 10 cycles Convg = 0.9194D-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= 1.85D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-10 6.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.91D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182650 -0.001006512 -0.018759159 2 6 0.000631457 0.000199402 -0.000029271 3 6 -0.000569647 0.001131770 0.005019569 4 6 -0.000569647 0.001131770 -0.005019569 5 6 0.000631457 0.000199402 0.000029271 6 6 -0.000182650 -0.001006512 0.018759159 7 1 0.000067024 0.000114999 -0.000122023 8 1 -0.000039613 0.000151625 -0.000333870 9 1 -0.000039613 0.000151625 0.000333870 10 1 0.000067024 0.000114999 0.000122023 11 1 0.000084975 -0.000320271 0.000369286 12 1 0.000032802 -0.000630229 0.003034183 13 1 -0.000024349 0.000359217 0.001071499 14 1 0.000084975 -0.000320271 -0.000369286 15 1 0.000032802 -0.000630229 -0.003034183 16 1 -0.000024349 0.000359217 -0.001071499 ------------------------------------------------------------------- Cartesian Forces: Max 0.018759159 RMS 0.004038824 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 3.77703 # 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 -0.695752 0.989303 -1.370717 2 6 0 0.363763 0.211392 -1.371836 3 6 0 0.357178 -1.185131 -0.807050 4 6 0 0.357178 -1.185131 0.807050 5 6 0 0.363763 0.211392 1.371836 6 6 0 -0.695752 0.989303 1.370717 7 1 0 -0.529407 -1.713351 1.135509 8 1 0 1.217395 -1.742051 1.154726 9 1 0 1.217395 -1.742051 -1.154726 10 1 0 -0.529407 -1.713351 -1.135509 11 1 0 1.322336 0.621691 1.635442 12 1 0 -0.644949 2.027189 1.640115 13 1 0 -1.665297 0.621208 1.097416 14 1 0 1.322336 0.621691 -1.635442 15 1 0 -0.644949 2.027189 -1.640115 16 1 0 -1.665297 0.621208 -1.097416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314428 0.000000 3 C 2.480836 1.506420 0.000000 4 C 3.252613 2.588023 1.614100 0.000000 5 C 3.041269 2.743672 2.588023 1.506420 0.000000 6 C 2.741434 3.041269 3.252613 2.480836 1.314428 7 H 3.689604 3.284686 2.199678 1.083021 2.135003 8 H 4.183096 3.305774 2.213301 1.082133 2.142840 9 H 3.341718 2.142840 1.082133 2.213301 3.305774 10 H 2.717965 2.135003 1.083021 2.199678 3.284686 11 H 3.639343 3.182912 3.187774 2.209608 1.075498 12 H 3.185106 3.658753 4.160754 3.466591 2.094420 13 H 2.677161 3.222148 3.313647 2.727192 2.088142 14 H 2.068308 1.075498 2.209608 3.187774 3.182912 15 H 1.073482 2.094420 3.466591 4.160754 3.658753 16 H 1.072476 2.088142 2.727192 3.313647 3.222148 6 7 8 9 10 6 C 0.000000 7 H 2.717965 0.000000 8 H 3.341718 1.747144 0.000000 9 H 4.183096 2.880507 2.309453 0.000000 10 H 3.689604 2.271017 2.880507 1.747144 0.000000 11 H 2.068308 3.021805 2.414410 3.658324 4.069342 12 H 1.073482 3.776191 4.232151 5.048429 4.659300 13 H 1.072476 2.596509 3.728028 4.355118 3.424378 14 H 3.639343 4.069342 3.658324 2.414410 3.021805 15 H 3.185106 4.659300 5.048429 4.232151 3.776191 16 H 2.677161 3.424378 4.355118 3.728028 2.596509 11 12 13 14 15 11 H 0.000000 12 H 2.417780 0.000000 13 H 3.035692 1.820004 0.000000 14 H 3.270885 4.071230 4.049008 0.000000 15 H 4.071230 3.280230 3.242217 2.417780 0.000000 16 H 4.049008 3.242217 2.194832 3.035692 1.820004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323375 3.5781776 2.3065838 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 227.9791001773 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) = -231.663398041 A.U. after 10 cycles Convg = 0.8486D-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= 1.85D+01 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 7.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-10 6.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.89D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045764 -0.001060359 -0.016679233 2 6 0.000526478 0.000265016 -0.000961503 3 6 -0.000544400 0.001128119 0.002803109 4 6 -0.000544400 0.001128119 -0.002803109 5 6 0.000526478 0.000265016 0.000961503 6 6 -0.000045764 -0.001060359 0.016679233 7 1 0.000011056 0.000120475 -0.000064467 8 1 -0.000051211 0.000110162 -0.000180875 9 1 -0.000051211 0.000110162 0.000180875 10 1 0.000011056 0.000120475 0.000064467 11 1 0.000089100 -0.000237214 0.000299059 12 1 0.000058501 -0.000596557 0.002588930 13 1 -0.000043759 0.000270357 0.001106588 14 1 0.000089100 -0.000237214 -0.000299059 15 1 0.000058501 -0.000596557 -0.002588930 16 1 -0.000043759 0.000270357 -0.001106588 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679233 RMS 0.003527292 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 4.06750 # 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 -0.695906 0.987392 -1.397280 2 6 0 0.364789 0.211690 -1.374007 3 6 0 0.356267 -1.183232 -0.803414 4 6 0 0.356267 -1.183232 0.803414 5 6 0 0.364789 0.211690 1.374007 6 6 0 -0.695906 0.987392 1.397280 7 1 0 -0.529647 -1.710913 1.134604 8 1 0 1.216233 -1.740214 1.151978 9 1 0 1.216233 -1.740214 -1.151978 10 1 0 -0.529647 -1.710913 -1.134604 11 1 0 1.324243 0.617811 1.640916 12 1 0 -0.643570 2.019176 1.688880 13 1 0 -1.666707 0.625421 1.119196 14 1 0 1.324243 0.617811 -1.640916 15 1 0 -0.643570 2.019176 -1.688880 16 1 0 -1.666707 0.625421 -1.119196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314279 0.000000 3 C 2.484221 1.507135 0.000000 4 C 3.265230 2.585931 1.606827 0.000000 5 C 3.067054 2.748014 2.585931 1.507135 0.000000 6 C 2.794561 3.067054 3.265230 2.484221 1.314279 7 H 3.703907 3.284744 2.195268 1.083041 2.133947 8 H 4.194619 3.303860 2.207562 1.082251 2.141070 9 H 3.340102 2.141070 1.082251 2.207562 3.303860 10 H 2.716153 2.133947 1.083041 2.195268 3.284744 11 H 3.667183 3.189866 3.186767 2.209558 1.075513 12 H 3.254489 3.696629 4.179308 3.469746 2.093547 13 H 2.721420 3.242562 3.325669 2.731916 2.088798 14 H 2.068080 1.075513 2.209558 3.186767 3.189866 15 H 1.073474 2.093547 3.469746 4.179308 3.696629 16 H 1.072757 2.088798 2.731916 3.325669 3.242562 6 7 8 9 10 6 C 0.000000 7 H 2.716153 0.000000 8 H 3.340102 1.746212 0.000000 9 H 4.194619 2.877049 2.303957 0.000000 10 H 3.703907 2.269207 2.877049 1.746212 0.000000 11 H 2.068080 3.019307 2.410603 3.656803 4.069812 12 H 1.073474 3.772765 4.228491 5.065802 4.679593 13 H 1.072757 2.598383 3.729429 4.366440 3.439618 14 H 3.667183 4.069812 3.656803 2.410603 3.019307 15 H 3.254489 4.679593 5.065802 4.228491 3.772765 16 H 2.721420 3.439618 4.366440 3.729429 2.598383 11 12 13 14 15 11 H 0.000000 12 H 2.416281 0.000000 13 H 3.036121 1.820412 0.000000 14 H 3.281832 4.113836 4.069896 0.000000 15 H 4.113836 3.377759 3.297673 2.416281 0.000000 16 H 4.069896 3.297673 2.238391 3.036121 1.820412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5433964 3.5225158 2.2865615 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 227.5614008861 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) = -231.665598735 A.U. after 10 cycles Convg = 0.7765D-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= 1.85D+01 1.86D+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= 5.20D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-10 6.07D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 2.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.83D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061865 -0.001098730 -0.014747857 2 6 0.000457836 0.000303959 -0.001591639 3 6 -0.000543714 0.001115574 0.001589182 4 6 -0.000543714 0.001115574 -0.001589182 5 6 0.000457836 0.000303959 0.001591639 6 6 0.000061865 -0.001098730 0.014747857 7 1 -0.000023955 0.000123462 -0.000039452 8 1 -0.000063426 0.000076488 -0.000102068 9 1 -0.000063426 0.000076488 0.000102068 10 1 -0.000023955 0.000123462 0.000039452 11 1 0.000092425 -0.000168690 0.000237429 12 1 0.000069975 -0.000532464 0.002174997 13 1 -0.000051007 0.000180400 0.001101665 14 1 0.000092425 -0.000168690 -0.000237429 15 1 0.000069975 -0.000532464 -0.002174997 16 1 -0.000051007 0.000180400 -0.001101665 ------------------------------------------------------------------- Cartesian Forces: Max 0.014747857 RMS 0.003109194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 4.35809 # 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 -0.695911 0.985187 -1.423979 2 6 0 0.365863 0.212089 -1.377382 3 6 0 0.355212 -1.181091 -0.801013 4 6 0 0.355212 -1.181091 0.801013 5 6 0 0.365863 0.212089 1.377382 6 6 0 -0.695911 0.985187 1.423979 7 1 0 -0.530513 -1.708062 1.133894 8 1 0 1.214642 -1.738777 1.150113 9 1 0 1.214642 -1.738777 -1.150113 10 1 0 -0.530513 -1.708062 -1.133894 11 1 0 1.326418 0.614706 1.645742 12 1 0 -0.641894 2.011032 1.735484 13 1 0 -1.668274 0.628387 1.143602 14 1 0 1.326418 0.614706 -1.645742 15 1 0 -0.641894 2.011032 -1.735484 16 1 0 -1.668274 0.628387 -1.143602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487108 1.507735 0.000000 4 C 3.278447 2.585821 1.602026 0.000000 5 C 3.093974 2.754765 2.585821 1.507735 0.000000 6 C 2.847959 3.093974 3.278447 2.487108 1.314237 7 H 3.718018 3.285875 2.192275 1.083059 2.133016 8 H 4.206679 3.303715 2.203753 1.082361 2.139616 9 H 3.338443 2.139616 1.082361 2.203753 3.303715 10 H 2.713871 2.133016 1.083059 2.192275 3.285875 11 H 3.694626 3.197507 3.186650 2.209456 1.075539 12 H 3.322271 3.733859 4.197342 3.472334 2.092847 13 H 2.768622 3.265942 3.339196 2.736069 2.089419 14 H 2.067910 1.075539 2.209456 3.186650 3.197507 15 H 1.073457 2.092847 3.472334 4.197342 3.733859 16 H 1.073036 2.089419 2.736069 3.339196 3.265942 6 7 8 9 10 6 C 0.000000 7 H 2.713871 0.000000 8 H 3.338443 1.745501 0.000000 9 H 4.206679 2.874578 2.300226 0.000000 10 H 3.718018 2.267787 2.874578 1.745501 0.000000 11 H 2.067910 3.017521 2.407701 3.656252 4.070604 12 H 1.073457 3.769081 4.224980 5.082761 4.698658 13 H 1.073036 2.598766 3.730243 4.379018 3.455499 14 H 3.694626 4.070604 3.656252 2.407701 3.017521 15 H 3.322271 4.698658 5.082761 4.224980 3.769081 16 H 2.768622 3.455499 4.379018 3.730243 2.598766 11 12 13 14 15 11 H 0.000000 12 H 2.414960 0.000000 13 H 3.036530 1.820848 0.000000 14 H 3.291484 4.154115 4.092531 0.000000 15 H 4.154115 3.470968 3.354742 2.414960 0.000000 16 H 4.092531 3.354742 2.287204 3.036530 1.820848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558902 3.4640308 2.2654944 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 227.1045862821 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) = -231.667531381 A.U. after 10 cycles Convg = 0.7052D-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= 1.86D+01 1.86D+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= 5.18D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 9.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 7.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 5.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.74D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146393 -0.001127836 -0.012987960 2 6 0.000411959 0.000322064 -0.001913481 3 6 -0.000555744 0.001103477 0.000944848 4 6 -0.000555744 0.001103477 -0.000944848 5 6 0.000411959 0.000322064 0.001913481 6 6 0.000146393 -0.001127836 0.012987960 7 1 -0.000045483 0.000125045 -0.000031137 8 1 -0.000073593 0.000052451 -0.000064484 9 1 -0.000073593 0.000052451 0.000064484 10 1 -0.000045483 0.000125045 0.000031137 11 1 0.000093287 -0.000115108 0.000179401 12 1 0.000073482 -0.000460805 0.001817152 13 1 -0.000050301 0.000100712 0.001068171 14 1 0.000093287 -0.000115108 -0.000179401 15 1 0.000073482 -0.000460805 -0.001817152 16 1 -0.000050301 0.000100712 -0.001068171 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987960 RMS 0.002746917 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 4.64873 # 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 -0.695762 0.982673 -1.450708 2 6 0 0.367009 0.212582 -1.381633 3 6 0 0.353980 -1.178691 -0.799342 4 6 0 0.353980 -1.178691 0.799342 5 6 0 0.367009 0.212582 1.381633 6 6 0 -0.695762 0.982673 1.450708 7 1 0 -0.531927 -1.704782 1.133191 8 1 0 1.212607 -1.737665 1.148681 9 1 0 1.212607 -1.737665 -1.148681 10 1 0 -0.531927 -1.704782 -1.133191 11 1 0 1.328875 0.612353 1.649687 12 1 0 -0.640007 2.002890 1.779827 13 1 0 -1.669916 0.629976 1.170334 14 1 0 1.328875 0.612353 -1.649687 15 1 0 -0.640007 2.002890 -1.779827 16 1 0 -1.669916 0.629976 -1.170334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489525 1.508269 0.000000 4 C 3.291836 2.586980 1.598685 0.000000 5 C 3.121647 2.763267 2.586980 1.508269 0.000000 6 C 2.901416 3.121647 3.291836 2.489525 1.314266 7 H 3.731728 3.287661 2.190044 1.083078 2.132158 8 H 4.218879 3.304692 2.201020 1.082464 2.138403 9 H 3.336665 2.138403 1.082464 2.201020 3.304692 10 H 2.711102 2.132158 1.083078 2.190044 3.287661 11 H 3.721390 3.205294 3.186849 2.209377 1.075572 12 H 3.388260 3.770161 4.214568 3.474452 2.092329 13 H 2.818374 3.291780 3.353663 2.739538 2.089959 14 H 2.067822 1.075572 2.209377 3.186849 3.205294 15 H 1.073438 2.092329 3.474452 4.214568 3.770161 16 H 1.073304 2.089959 2.739538 3.353663 3.291780 6 7 8 9 10 6 C 0.000000 7 H 2.711102 0.000000 8 H 3.336665 1.744913 0.000000 9 H 4.218879 2.872529 2.297363 0.000000 10 H 3.731728 2.266383 2.872529 1.744913 0.000000 11 H 2.067822 3.016367 2.405641 3.656086 4.071377 12 H 1.073438 3.765189 4.221643 5.099028 4.716374 13 H 1.073304 2.597594 3.730299 4.392322 3.471648 14 H 3.721390 4.071377 3.656086 2.405641 3.016367 15 H 3.388260 4.716374 5.099028 4.221643 3.765189 16 H 2.818374 3.471648 4.392322 3.730299 2.597594 11 12 13 14 15 11 H 0.000000 12 H 2.413923 0.000000 13 H 3.036913 1.821288 0.000000 14 H 3.299374 4.191856 4.116501 0.000000 15 H 4.191856 3.559653 3.413071 2.413923 0.000000 16 H 4.116501 3.413071 2.340667 3.036913 1.821288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5699389 3.4043431 2.2440239 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 226.6305654963 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) = -231.669229982 A.U. after 10 cycles Convg = 0.5844D-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= 1.86D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 7.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 5.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 1.62D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212114 -0.001145538 -0.011408190 2 6 0.000377339 0.000335090 -0.001984009 3 6 -0.000569814 0.001079326 0.000592616 4 6 -0.000569814 0.001079326 -0.000592616 5 6 0.000377339 0.000335090 0.001984009 6 6 0.000212114 -0.001145538 0.011408190 7 1 -0.000058825 0.000125430 -0.000028510 8 1 -0.000080869 0.000036186 -0.000045843 9 1 -0.000080869 0.000036186 0.000045843 10 1 -0.000058825 0.000125430 0.000028510 11 1 0.000091423 -0.000072243 0.000121322 12 1 0.000073524 -0.000393641 0.001517911 13 1 -0.000044892 0.000035391 0.001018241 14 1 0.000091423 -0.000072243 -0.000121322 15 1 0.000073524 -0.000393641 -0.001517911 16 1 -0.000044892 0.000035391 -0.001018241 ------------------------------------------------------------------- Cartesian Forces: Max 0.011408190 RMS 0.002424687 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 4.93940 # 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 -0.695457 0.979836 -1.477417 2 6 0 0.368242 0.213187 -1.386402 3 6 0 0.352547 -1.176047 -0.798119 4 6 0 0.352547 -1.176047 0.798119 5 6 0 0.368242 0.213187 1.386402 6 6 0 -0.695457 0.979836 1.477417 7 1 0 -0.533846 -1.701059 1.132441 8 1 0 1.210129 -1.736805 1.147473 9 1 0 1.210129 -1.736805 -1.147473 10 1 0 -0.533846 -1.701059 -1.132441 11 1 0 1.331620 0.610783 1.652402 12 1 0 -0.637935 1.994808 1.822024 13 1 0 -1.671591 0.630142 1.199220 14 1 0 1.331620 0.610783 -1.652402 15 1 0 -0.637935 1.994808 -1.822024 16 1 0 -1.671591 0.630142 -1.199220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314339 0.000000 3 C 2.491503 1.508740 0.000000 4 C 3.305179 2.588890 1.596238 0.000000 5 C 3.149708 2.772805 2.588890 1.508740 0.000000 6 C 2.954834 3.149708 3.305179 2.491503 1.314339 7 H 3.744953 3.289783 2.188240 1.083098 2.131337 8 H 4.231009 3.306322 2.198915 1.082564 2.137365 9 H 3.334704 2.137365 1.082564 2.198915 3.306322 10 H 2.707826 2.131337 1.083098 2.188240 3.289783 11 H 3.747133 3.212555 3.186911 2.209331 1.075609 12 H 3.452505 3.805334 4.230901 3.476170 2.091968 13 H 2.870455 3.319671 3.368801 2.742323 2.090408 14 H 2.067815 1.075609 2.209331 3.186911 3.212555 15 H 1.073421 2.091968 3.476170 4.230901 3.805334 16 H 1.073554 2.090408 2.742323 3.368801 3.319671 6 7 8 9 10 6 C 0.000000 7 H 2.707826 0.000000 8 H 3.334704 1.744406 0.000000 9 H 4.231009 2.870668 2.294947 0.000000 10 H 3.744953 2.264882 2.870668 1.744406 0.000000 11 H 2.067815 3.015781 2.404347 3.655849 4.071846 12 H 1.073421 3.761089 4.218447 5.114508 4.732772 13 H 1.073554 2.594884 3.729534 4.406100 3.487923 14 H 3.747133 4.071846 3.655849 2.404347 3.015781 15 H 3.452505 4.732772 5.114508 4.218447 3.761089 16 H 2.870455 3.487923 4.406100 3.729534 2.594884 11 12 13 14 15 11 H 0.000000 12 H 2.413181 0.000000 13 H 3.037272 1.821715 0.000000 14 H 3.304804 4.226855 4.141425 0.000000 15 H 4.226855 3.644048 3.472561 2.413181 0.000000 16 H 4.141425 3.472561 2.398441 3.037272 1.821715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855772 3.3445843 2.2225993 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 226.1544283903 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) = -231.670722858 A.U. after 10 cycles Convg = 0.5441D-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= 1.87D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 5.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-15 1.58D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263085 -0.001149940 -0.010006871 2 6 0.000345776 0.000353185 -0.001876394 3 6 -0.000579601 0.001033692 0.000388269 4 6 -0.000579601 0.001033692 -0.000388269 5 6 0.000345776 0.000353185 0.001876394 6 6 0.000263085 -0.001149940 0.010006871 7 1 -0.000066941 0.000124343 -0.000026622 8 1 -0.000085296 0.000025193 -0.000034901 9 1 -0.000085296 0.000025193 0.000034900 10 1 -0.000066941 0.000124343 0.000026622 11 1 0.000086825 -0.000036195 0.000061726 12 1 0.000072644 -0.000334305 0.001269957 13 1 -0.000036493 -0.000015974 0.000961866 14 1 0.000086825 -0.000036195 -0.000061726 15 1 0.000072644 -0.000334305 -0.001269957 16 1 -0.000036493 -0.000015974 -0.000961866 ------------------------------------------------------------------- Cartesian Forces: Max 0.010006871 RMS 0.002136473 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.23009 # 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 -0.694990 0.976668 -1.504084 2 6 0 0.369566 0.213938 -1.391341 3 6 0 0.350898 -1.173199 -0.797187 4 6 0 0.350898 -1.173199 0.797187 5 6 0 0.369566 0.213938 1.391341 6 6 0 -0.694990 0.976668 1.504084 7 1 0 -0.536243 -1.696892 1.131655 8 1 0 1.207219 -1.736144 1.146413 9 1 0 1.207219 -1.736144 -1.146413 10 1 0 -0.536243 -1.696892 -1.131655 11 1 0 1.334652 0.610090 1.653440 12 1 0 -0.635662 1.986826 1.862213 13 1 0 -1.673277 0.628864 1.230227 14 1 0 1.334652 0.610090 -1.653440 15 1 0 -0.635662 1.986826 -1.862213 16 1 0 -1.673277 0.628864 -1.230227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314438 0.000000 3 C 2.493093 1.509144 0.000000 4 C 3.318382 2.591168 1.594374 0.000000 5 C 3.177817 2.782682 2.591168 1.509144 0.000000 6 C 3.008168 3.177817 3.318382 2.493093 1.314438 7 H 3.757691 3.292000 2.186710 1.083116 2.130539 8 H 4.242981 3.308274 2.197220 1.082660 2.136463 9 H 3.332518 2.136463 1.082660 2.197220 3.308274 10 H 2.704038 2.130539 1.083116 2.186710 3.292000 11 H 3.771443 3.218542 3.186450 2.209312 1.075650 12 H 3.515095 3.839170 4.246347 3.477548 2.091731 13 H 2.924803 3.349327 3.384542 2.744493 2.090773 14 H 2.067881 1.075650 2.209312 3.186450 3.218542 15 H 1.073404 2.091731 3.477548 4.246347 3.839170 16 H 1.073783 2.090773 2.744493 3.384542 3.349327 6 7 8 9 10 6 C 0.000000 7 H 2.704038 0.000000 8 H 3.332518 1.743966 0.000000 9 H 4.242981 2.868936 2.292826 0.000000 10 H 3.757691 2.263310 2.868936 1.743966 0.000000 11 H 2.067881 3.015737 2.403774 3.655165 4.071752 12 H 1.073404 3.756777 4.215340 5.129186 4.747937 13 H 1.073783 2.590696 3.727942 4.420288 3.504351 14 H 3.771443 4.071752 3.655165 2.403774 3.015737 15 H 3.515095 4.747937 5.129186 4.215340 3.756777 16 H 2.924803 3.504351 4.420288 3.727942 2.590696 11 12 13 14 15 11 H 0.000000 12 H 2.412700 0.000000 13 H 3.037614 1.822118 0.000000 14 H 3.306879 4.258797 4.166956 0.000000 15 H 4.258797 3.724426 3.533255 2.412700 0.000000 16 H 4.166956 3.533255 2.460454 3.037614 1.822118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6027395 3.2855613 2.2015361 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 225.6862146548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.672035101 A.U. after 10 cycles Convg = 0.4313D-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= 1.87D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-05 8.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 5.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 2.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303616 -0.001142368 -0.008775221 2 6 0.000312286 0.000379228 -0.001656474 3 6 -0.000582974 0.000966481 0.000262913 4 6 -0.000582974 0.000966481 -0.000262913 5 6 0.000312286 0.000379228 0.001656474 6 6 0.000303616 -0.001142368 0.008775221 7 1 -0.000071421 0.000121579 -0.000024003 8 1 -0.000087216 0.000017655 -0.000027016 9 1 -0.000087216 0.000017655 0.000027016 10 1 -0.000071421 0.000121579 0.000024003 11 1 0.000079057 -0.000004783 0.000000973 12 1 0.000072019 -0.000282290 0.001064112 13 1 -0.000025367 -0.000055502 0.000905873 14 1 0.000079057 -0.000004783 -0.000000973 15 1 0.000072019 -0.000282290 -0.001064112 16 1 -0.000025367 -0.000055502 -0.000905873 ------------------------------------------------------------------- Cartesian Forces: Max 0.008775221 RMS 0.001879793 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.52077 # 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 -0.694355 0.973168 -1.530694 2 6 0 0.370976 0.214877 -1.396124 3 6 0 0.349023 -1.170205 -0.796453 4 6 0 0.349023 -1.170205 0.796453 5 6 0 0.370976 0.214877 1.396124 6 6 0 -0.694355 0.973168 1.530694 7 1 0 -0.539096 -1.692300 1.130874 8 1 0 1.203899 -1.735644 1.145487 9 1 0 1.203899 -1.735644 -1.145487 10 1 0 -0.539096 -1.692300 -1.130874 11 1 0 1.337955 0.610410 1.652292 12 1 0 -0.633145 1.978993 1.900468 13 1 0 -1.674956 0.626117 1.263421 14 1 0 1.337955 0.610410 -1.652292 15 1 0 -0.633145 1.978993 -1.900468 16 1 0 -1.674956 0.626117 -1.263421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314551 0.000000 3 C 2.494353 1.509483 0.000000 4 C 3.331412 2.593517 1.592907 0.000000 5 C 3.205651 2.792247 2.593517 1.509483 0.000000 6 C 3.061388 3.205651 3.331412 2.494353 1.314551 7 H 3.769983 3.294127 2.185390 1.083132 2.129768 8 H 4.254758 3.310298 2.195829 1.082754 2.135676 9 H 3.330077 2.135676 1.082754 2.195829 3.310298 10 H 2.699756 2.129768 1.083132 2.185390 3.294127 11 H 3.793847 3.222473 3.185111 2.209307 1.075693 12 H 3.576074 3.871418 4.260926 3.478642 2.091584 13 H 2.981459 3.380552 3.400933 2.746146 2.091068 14 H 2.068009 1.075693 2.209307 3.185111 3.222473 15 H 1.073388 2.091584 3.478642 4.260926 3.871418 16 H 1.073992 2.091068 2.746146 3.400933 3.380552 6 7 8 9 10 6 C 0.000000 7 H 2.699756 0.000000 8 H 3.330077 1.743595 0.000000 9 H 4.254758 2.867356 2.290973 0.000000 10 H 3.769983 2.261748 2.867356 1.743595 0.000000 11 H 2.068009 3.016234 2.403912 3.653697 4.070848 12 H 1.073388 3.752267 4.212274 5.143063 4.761961 13 H 1.073992 2.585111 3.725536 4.434923 3.521062 14 H 3.793847 4.070848 3.653697 2.403912 3.016234 15 H 3.576074 4.761961 5.143063 4.212274 3.752267 16 H 2.981459 3.521062 4.434923 3.725536 2.585111 11 12 13 14 15 11 H 0.000000 12 H 2.412435 0.000000 13 H 3.037943 1.822491 0.000000 14 H 3.304584 4.287232 4.192762 0.000000 15 H 4.287232 3.800937 3.595252 2.412435 0.000000 16 H 4.192762 3.595252 2.526841 3.037943 1.822491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6213013 3.2278870 2.1810731 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 225.2330331179 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) = -231.673189783 A.U. after 9 cycles Convg = 0.8938D-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= 1.88D+01 1.89D+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 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 7.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 5.56D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337546 -0.001126341 -0.007700882 2 6 0.000274729 0.000412095 -0.001376131 3 6 -0.000580304 0.000883615 0.000183229 4 6 -0.000580304 0.000883615 -0.000183229 5 6 0.000274729 0.000412095 0.001376131 6 6 0.000337546 -0.001126341 0.007700882 7 1 -0.000073228 0.000117246 -0.000020553 8 1 -0.000087073 0.000012463 -0.000020560 9 1 -0.000087073 0.000012463 0.000020560 10 1 -0.000073228 0.000117246 0.000020553 11 1 0.000067146 0.000022700 -0.000059380 12 1 0.000071903 -0.000236397 0.000892617 13 1 -0.000010718 -0.000085381 0.000854079 14 1 0.000067146 0.000022700 0.000059380 15 1 0.000071903 -0.000236397 -0.000892617 16 1 -0.000010718 -0.000085381 -0.000854079 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700882 RMS 0.001653370 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.81145 # 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 -0.693534 0.969343 -1.557218 2 6 0 0.372452 0.216050 -1.400455 3 6 0 0.346918 -1.167129 -0.795859 4 6 0 0.346918 -1.167129 0.795859 5 6 0 0.372452 0.216050 1.400455 6 6 0 -0.693534 0.969343 1.557218 7 1 0 -0.542382 -1.687323 1.130149 8 1 0 1.200197 -1.735267 1.144704 9 1 0 1.200197 -1.735267 -1.144704 10 1 0 -0.542382 -1.687323 -1.130149 11 1 0 1.341485 0.611898 1.648447 12 1 0 -0.630333 1.971370 1.936792 13 1 0 -1.676589 0.621862 1.298908 14 1 0 1.341485 0.611898 -1.648447 15 1 0 -0.630333 1.971370 -1.936792 16 1 0 -1.676589 0.621862 -1.298908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314667 0.000000 3 C 2.495340 1.509760 0.000000 4 C 3.344253 2.595696 1.591719 0.000000 5 C 3.232895 2.800911 2.595696 1.509760 0.000000 6 C 3.114437 3.232895 3.344253 2.495340 1.314667 7 H 3.781886 3.296014 2.184254 1.083145 2.129041 8 H 4.266324 3.312196 2.194687 1.082847 2.134997 9 H 3.327356 2.134997 1.082847 2.194687 3.312196 10 H 2.695015 2.129041 1.083145 2.184254 3.296014 11 H 3.813838 3.223590 3.182568 2.209301 1.075742 12 H 3.635404 3.901787 4.274644 3.479500 2.091502 13 H 3.040493 3.413182 3.418058 2.747386 2.091307 14 H 2.068186 1.075742 2.209301 3.182568 3.223590 15 H 1.073373 2.091502 3.479500 4.274644 3.901787 16 H 1.074181 2.091307 2.747386 3.418058 3.413182 6 7 8 9 10 6 C 0.000000 7 H 2.695015 0.000000 8 H 3.327356 1.743298 0.000000 9 H 4.266324 2.865979 2.289409 0.000000 10 H 3.781886 2.260299 2.865979 1.743298 0.000000 11 H 2.068186 3.017284 2.404767 3.651143 4.068903 12 H 1.073373 3.747591 4.209204 5.156124 4.774923 13 H 1.074181 2.578225 3.722329 4.450078 3.538231 14 H 3.813838 4.068903 3.651143 2.404767 3.017284 15 H 3.635404 4.774923 5.156124 4.209204 3.747591 16 H 3.040493 3.538231 4.450078 3.722329 2.578225 11 12 13 14 15 11 H 0.000000 12 H 2.412337 0.000000 13 H 3.038265 1.822833 0.000000 14 H 3.296895 4.311632 4.218504 0.000000 15 H 4.311632 3.873584 3.658630 2.412337 0.000000 16 H 4.218504 3.658630 2.597815 3.038265 1.822833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6411218 3.1720587 2.1614063 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 224.8005115844 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) = -231.674208561 A.U. after 9 cycles Convg = 0.8933D-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= 1.88D+01 1.89D+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= 5.13D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-05 8.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-07 7.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 5.31D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-15 1.44D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367629 -0.001105742 -0.006770615 2 6 0.000233005 0.000449339 -0.001074203 3 6 -0.000572853 0.000792883 0.000131818 4 6 -0.000572853 0.000792883 -0.000131818 5 6 0.000233005 0.000449339 0.001074203 6 6 0.000367629 -0.001105742 0.006770615 7 1 -0.000073042 0.000111700 -0.000016558 8 1 -0.000085310 0.000008927 -0.000015044 9 1 -0.000085310 0.000008927 0.000015044 10 1 -0.000073042 0.000111700 0.000016558 11 1 0.000049825 0.000046019 -0.000117167 12 1 0.000071973 -0.000195906 0.000749676 13 1 0.000008772 -0.000107219 0.000808023 14 1 0.000049826 0.000046019 0.000117167 15 1 0.000071973 -0.000195906 -0.000749676 16 1 0.000008772 -0.000107219 -0.000808023 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770615 RMS 0.001456271 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 6.10211 # 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 -0.692507 0.965201 -1.583605 2 6 0 0.373963 0.217495 -1.404081 3 6 0 0.344583 -1.164035 -0.795362 4 6 0 0.344583 -1.164035 0.795362 5 6 0 0.373963 0.217495 1.404081 6 6 0 -0.692507 0.965201 1.583605 7 1 0 -0.546063 -1.682017 1.129530 8 1 0 1.196155 -1.734979 1.144082 9 1 0 1.196155 -1.734979 -1.144082 10 1 0 -0.546063 -1.682017 -1.129530 11 1 0 1.345159 0.614695 1.641465 12 1 0 -0.627181 1.964026 1.971136 13 1 0 -1.678107 0.616072 1.336764 14 1 0 1.345159 0.614695 -1.641465 15 1 0 -0.627181 1.964026 -1.971136 16 1 0 -1.678107 0.616072 -1.336764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314782 0.000000 3 C 2.496103 1.509976 0.000000 4 C 3.356887 2.597506 1.590724 0.000000 5 C 3.259247 2.808162 2.597506 1.509976 0.000000 6 C 3.167210 3.259247 3.356887 2.496103 1.314782 7 H 3.793457 3.297541 2.183292 1.083155 2.128373 8 H 4.277651 3.313804 2.193764 1.082940 2.134422 9 H 3.324335 2.134422 1.082940 2.193764 3.313804 10 H 2.689869 2.128373 1.083155 2.183292 3.297541 11 H 3.830929 3.221233 3.178546 2.209280 1.075798 12 H 3.692981 3.929981 4.287494 3.480163 2.091461 13 H 3.101911 3.447040 3.435989 2.748304 2.091503 14 H 2.068402 1.075798 2.209280 3.178546 3.221233 15 H 1.073358 2.091461 3.480163 4.287494 3.929981 16 H 1.074351 2.091503 2.748304 3.435989 3.447040 6 7 8 9 10 6 C 0.000000 7 H 2.689869 0.000000 8 H 3.324335 1.743084 0.000000 9 H 4.277651 2.864863 2.288165 0.000000 10 H 3.793457 2.259060 2.864863 1.743084 0.000000 11 H 2.068402 3.018888 2.406358 3.647251 4.065712 12 H 1.073358 3.742795 4.206092 5.168344 4.786893 13 H 1.074351 2.570153 3.718327 4.465806 3.556029 14 H 3.830929 4.065712 3.647251 2.406358 3.018888 15 H 3.692981 4.786893 5.168344 4.206092 3.742795 16 H 3.101911 3.556029 4.465806 3.718327 2.570153 11 12 13 14 15 11 H 0.000000 12 H 2.412365 0.000000 13 H 3.038583 1.823144 0.000000 14 H 3.282929 4.331479 4.243818 0.000000 15 H 4.331479 3.942273 3.723389 2.412365 0.000000 16 H 4.243818 3.723389 2.673527 3.038583 1.823144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6620727 3.1184894 2.1426998 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 224.3934203463 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) = -231.675111830 A.U. after 10 cycles Convg = 0.5160D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 1.89D+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= 5.13D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-05 8.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 7.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-10 5.09D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-15 1.40D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395388 -0.001083398 -0.005971504 2 6 0.000188111 0.000488161 -0.000779103 3 6 -0.000561676 0.000701483 0.000098874 4 6 -0.000561676 0.000701483 -0.000098874 5 6 0.000188110 0.000488161 0.000779103 6 6 0.000395388 -0.001083398 0.005971504 7 1 -0.000071380 0.000105387 -0.000012338 8 1 -0.000082343 0.000006634 -0.000010361 9 1 -0.000082343 0.000006634 0.000010361 10 1 -0.000071380 0.000105387 0.000012338 11 1 0.000026008 0.000064449 -0.000169927 12 1 0.000071656 -0.000160761 0.000631138 13 1 0.000034236 -0.000121954 0.000767554 14 1 0.000026008 0.000064449 0.000169927 15 1 0.000071656 -0.000160761 -0.000631138 16 1 0.000034236 -0.000121954 -0.000767554 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971504 RMS 0.001287414 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.39276 # 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 -0.691247 0.960765 -1.609782 2 6 0 0.375464 0.219237 -1.406807 3 6 0 0.342027 -1.160977 -0.794930 4 6 0 0.342027 -1.160977 0.794930 5 6 0 0.375464 0.219237 1.406807 6 6 0 -0.691247 0.960765 1.609782 7 1 0 -0.550090 -1.676458 1.129059 8 1 0 1.191830 -1.734738 1.143632 9 1 0 1.191830 -1.734738 -1.143632 10 1 0 -0.550090 -1.676458 -1.129059 11 1 0 1.348843 0.618888 1.631064 12 1 0 -0.623668 1.957021 2.003455 13 1 0 -1.679396 0.608752 1.376964 14 1 0 1.348843 0.618888 -1.631064 15 1 0 -0.623668 1.957021 -2.003455 16 1 0 -1.679396 0.608752 -1.376964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314889 0.000000 3 C 2.496683 1.510134 0.000000 4 C 3.369285 2.598799 1.589859 0.000000 5 C 3.284440 2.813614 2.598799 1.510134 0.000000 6 C 3.219564 3.284440 3.369285 2.496683 1.314889 7 H 3.804749 3.298625 2.182504 1.083160 2.127781 8 H 4.288706 3.314998 2.193032 1.083033 2.133948 9 H 3.320995 2.133948 1.083033 2.193032 3.314998 10 H 2.684392 2.127781 1.083160 2.182504 3.298625 11 H 3.844727 3.214941 3.172860 2.209234 1.075861 12 H 3.748677 3.955761 4.299469 3.480663 2.091446 13 H 3.165597 3.481889 3.454738 2.748973 2.091665 14 H 2.068646 1.075861 2.209234 3.172860 3.214941 15 H 1.073346 2.091446 3.480663 4.299469 3.955761 16 H 1.074503 2.091665 2.748973 3.454738 3.481889 6 7 8 9 10 6 C 0.000000 7 H 2.684392 0.000000 8 H 3.320995 1.742956 0.000000 9 H 4.288706 2.864054 2.287263 0.000000 10 H 3.804749 2.258117 2.864054 1.742956 0.000000 11 H 2.068646 3.021021 2.408692 3.641859 4.061137 12 H 1.073346 3.737934 4.202906 5.179699 4.797940 13 H 1.074503 2.561049 3.713533 4.482108 3.574586 14 H 3.844727 4.061137 3.641859 2.408692 3.021021 15 H 3.748677 4.797940 5.179699 4.202906 3.737934 16 H 3.165597 3.574586 4.482108 3.713533 2.561049 11 12 13 14 15 11 H 0.000000 12 H 2.412484 0.000000 13 H 3.038898 1.823426 0.000000 14 H 3.262128 4.346393 4.268321 0.000000 15 H 4.346393 4.006911 3.789410 2.412484 0.000000 16 H 4.268321 3.789410 2.753928 3.038898 1.823426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6840579 3.0674952 2.1250738 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 224.0156055351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675918469 A.U. after 10 cycles Convg = 0.4949D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 7.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-10 4.94D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-15 1.39D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421367 -0.001060511 -0.005290869 2 6 0.000141224 0.000525488 -0.000511192 3 6 -0.000547327 0.000615108 0.000078184 4 6 -0.000547327 0.000615108 -0.000078184 5 6 0.000141224 0.000525488 0.000511192 6 6 0.000421367 -0.001060511 0.005290869 7 1 -0.000068603 0.000098662 -0.000008205 8 1 -0.000078478 0.000005330 -0.000006527 9 1 -0.000078478 0.000005330 0.000006527 10 1 -0.000068603 0.000098662 0.000008205 11 1 -0.000004494 0.000077322 -0.000215322 12 1 0.000070472 -0.000131221 0.000533661 13 1 0.000065839 -0.000130178 0.000731582 14 1 -0.000004494 0.000077322 0.000215322 15 1 0.000070472 -0.000131221 -0.000533661 16 1 0.000065839 -0.000130178 -0.000731582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290869 RMS 0.001145163 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.68339 # 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 -0.689726 0.956063 -1.635669 2 6 0 0.376899 0.221284 -1.408522 3 6 0 0.339269 -1.157999 -0.794536 4 6 0 0.339269 -1.157999 0.794536 5 6 0 0.376899 0.221284 1.408522 6 6 0 -0.689726 0.956063 1.635669 7 1 0 -0.554393 -1.670732 1.128766 8 1 0 1.187294 -1.734495 1.143353 9 1 0 1.187294 -1.734495 -1.143353 10 1 0 -0.554393 -1.670732 -1.128766 11 1 0 1.352354 0.624485 1.617194 12 1 0 -0.619799 1.950393 2.033755 13 1 0 -1.680304 0.599968 1.419352 14 1 0 1.352354 0.624485 -1.617194 15 1 0 -0.619799 1.950393 -2.033755 16 1 0 -1.680304 0.599968 -1.419352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314985 0.000000 3 C 2.497117 1.510238 0.000000 4 C 3.381418 2.599482 1.589072 0.000000 5 C 3.308276 2.817044 2.599482 1.510238 0.000000 6 C 3.271339 3.308276 3.381418 2.497117 1.314985 7 H 3.815819 3.299222 2.181885 1.083161 2.127275 8 H 4.299450 3.315702 2.192466 1.083128 2.133571 9 H 3.317330 2.133571 1.083128 2.192466 3.315702 10 H 2.678679 2.127275 1.083161 2.181885 3.299222 11 H 3.855017 3.204535 3.165443 2.209153 1.075931 12 H 3.802402 3.979007 4.310585 3.481031 2.091444 13 H 3.231285 3.517437 3.474252 2.749458 2.091794 14 H 2.068907 1.075931 2.209153 3.165443 3.204535 15 H 1.073337 2.091444 3.481031 4.310585 3.979007 16 H 1.074635 2.091794 2.749458 3.474252 3.517437 6 7 8 9 10 6 C 0.000000 7 H 2.678679 0.000000 8 H 3.317330 1.742915 0.000000 9 H 4.299450 2.863575 2.286706 0.000000 10 H 3.815819 2.257532 2.863575 1.742915 0.000000 11 H 2.068907 3.023618 2.411753 3.634921 4.055121 12 H 1.073337 3.733072 4.199619 5.190183 4.808156 13 H 1.074635 2.551117 3.707966 4.498921 3.593976 14 H 3.855017 4.055121 3.634921 2.411753 3.023618 15 H 3.802402 4.808156 5.190183 4.199619 3.733072 16 H 3.231285 3.593976 4.498921 3.707966 2.551117 11 12 13 14 15 11 H 0.000000 12 H 2.412663 0.000000 13 H 3.039203 1.823679 0.000000 14 H 3.234388 4.356243 4.291646 0.000000 15 H 4.356243 4.067511 3.856458 2.412663 0.000000 16 H 4.291646 3.856458 2.838704 3.039203 1.823679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7070258 3.0192586 2.1085820 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 223.6694967875 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) = -231.676645301 A.U. after 10 cycles Convg = 0.3864D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 4.79D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-15 1.37D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445530 -0.001036949 -0.004715598 2 6 0.000093206 0.000558256 -0.000283718 3 6 -0.000529950 0.000537625 0.000065605 4 6 -0.000529950 0.000537625 -0.000065605 5 6 0.000093206 0.000558256 0.000283718 6 6 0.000445530 -0.001036949 0.004715598 7 1 -0.000064967 0.000091739 -0.000004374 8 1 -0.000073894 0.000004869 -0.000003548 9 1 -0.000073894 0.000004869 0.000003548 10 1 -0.000064967 0.000091739 0.000004374 11 1 -0.000040497 0.000084349 -0.000251203 12 1 0.000068207 -0.000107462 0.000454452 13 1 0.000102365 -0.000132427 0.000698352 14 1 -0.000040497 0.000084349 0.000251203 15 1 0.000068207 -0.000107462 -0.000454452 16 1 0.000102365 -0.000132427 -0.000698352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715598 RMS 0.001027012 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.97403 # 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 -0.687921 0.951135 -1.661205 2 6 0 0.378206 0.223622 -1.409213 3 6 0 0.336341 -1.155127 -0.794162 4 6 0 0.336341 -1.155127 0.794162 5 6 0 0.378206 0.223622 1.409213 6 6 0 -0.687921 0.951135 1.661205 7 1 0 -0.558886 -1.664940 1.128668 8 1 0 1.182630 -1.734193 1.143233 9 1 0 1.182630 -1.734193 -1.143233 10 1 0 -0.558886 -1.664940 -1.128668 11 1 0 1.355484 0.631399 1.600067 12 1 0 -0.615601 1.944141 2.062141 13 1 0 -1.680659 0.589861 1.463642 14 1 0 1.355484 0.631399 -1.600067 15 1 0 -0.615601 1.944141 -2.062141 16 1 0 -1.680659 0.589861 -1.463642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315067 0.000000 3 C 2.497441 1.510294 0.000000 4 C 3.393269 2.599532 1.588324 0.000000 5 C 3.330671 2.818427 2.599532 1.510294 0.000000 6 C 3.322410 3.330671 3.393269 2.497441 1.315067 7 H 3.826733 3.299340 2.181425 1.083159 2.126855 8 H 4.309851 3.315889 2.192036 1.083224 2.133279 9 H 3.313342 2.133279 1.083224 2.192036 3.315889 10 H 2.672843 2.126855 1.083159 2.181425 3.299340 11 H 3.861816 3.190160 3.156368 2.209029 1.076002 12 H 3.854166 3.999768 4.320893 3.481296 2.091448 13 H 3.298593 3.553359 3.494417 2.749813 2.091894 14 H 2.069172 1.076002 2.209029 3.156368 3.190160 15 H 1.073332 2.091448 3.481296 4.320893 3.999768 16 H 1.074746 2.091894 2.749813 3.494417 3.553359 6 7 8 9 10 6 C 0.000000 7 H 2.672843 0.000000 8 H 3.313342 1.742953 0.000000 9 H 4.309851 2.863426 2.286466 0.000000 10 H 3.826733 2.257336 2.863426 1.742953 0.000000 11 H 2.069172 3.026582 2.415491 3.626513 4.047712 12 H 1.073332 3.728277 4.196208 5.199826 4.817670 13 H 1.074746 2.540612 3.701663 4.516132 3.614218 14 H 3.861816 4.047712 3.626513 2.415491 3.026582 15 H 3.854166 4.817670 5.199826 4.196208 3.728277 16 H 3.298593 3.614218 4.516132 3.701663 2.540612 11 12 13 14 15 11 H 0.000000 12 H 2.412878 0.000000 13 H 3.039491 1.823904 0.000000 14 H 3.200133 4.361219 4.313491 0.000000 15 H 4.361219 4.124282 3.924229 2.412878 0.000000 16 H 4.313491 3.924229 2.927284 3.039491 1.823904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7309796 2.9737878 2.0931916 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 223.3555575535 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) = -231.677306494 A.U. after 10 cycles Convg = 0.2839D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-07 6.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 4.65D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467643 -0.001011729 -0.004231643 2 6 0.000044498 0.000583628 -0.000103781 3 6 -0.000509530 0.000471102 0.000058163 4 6 -0.000509530 0.000471102 -0.000058163 5 6 0.000044499 0.000583628 0.000103781 6 6 0.000467643 -0.001011729 0.004231643 7 1 -0.000060681 0.000084709 -0.000001021 8 1 -0.000068739 0.000005161 -0.000001402 9 1 -0.000068738 0.000005161 0.000001402 10 1 -0.000060681 0.000084709 0.000001021 11 1 -0.000079341 0.000085941 -0.000275972 12 1 0.000065008 -0.000089272 0.000390927 13 1 0.000141140 -0.000129540 0.000665883 14 1 -0.000079341 0.000085941 0.000275972 15 1 0.000065008 -0.000089272 -0.000390927 16 1 0.000141140 -0.000129540 -0.000665883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231643 RMS 0.000929560 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 7.26467 # 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 -0.685812 0.946022 -1.686363 2 6 0 0.379320 0.226216 -1.408963 3 6 0 0.333277 -1.152365 -0.793795 4 6 0 0.333277 -1.152365 0.793795 5 6 0 0.379320 0.226216 1.408963 6 6 0 -0.685812 0.946022 1.686363 7 1 0 -0.563473 -1.659177 1.128761 8 1 0 1.177928 -1.733771 1.143246 9 1 0 1.177928 -1.733771 -1.143246 10 1 0 -0.563473 -1.659177 -1.128761 11 1 0 1.358023 0.639462 1.580124 12 1 0 -0.611112 1.938229 2.088830 13 1 0 -1.680296 0.578630 1.509464 14 1 0 1.358023 0.639462 -1.580124 15 1 0 -0.611112 1.938229 -2.088830 16 1 0 -1.680296 0.578630 -1.509464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315134 0.000000 3 C 2.497688 1.510311 0.000000 4 C 3.404842 2.598990 1.587589 0.000000 5 C 3.351667 2.817927 2.598990 1.510311 0.000000 6 C 3.372726 3.351667 3.404842 2.497688 1.315134 7 H 3.837572 3.299033 2.181110 1.083154 2.126519 8 H 4.319896 3.315584 2.191711 1.083321 2.133056 9 H 3.309047 2.133056 1.083321 2.191711 3.315584 10 H 2.667011 2.126519 1.083154 2.181110 3.299033 11 H 3.865382 3.172266 3.145828 2.208860 1.076070 12 H 3.904118 4.018271 4.330493 3.481488 2.091450 13 H 3.367089 3.589350 3.515084 2.750091 2.091965 14 H 2.069427 1.076070 2.208860 3.145828 3.172266 15 H 1.073329 2.091450 3.481488 4.330493 4.018271 16 H 1.074835 2.091965 2.750091 3.515084 3.589350 6 7 8 9 10 6 C 0.000000 7 H 2.667011 0.000000 8 H 3.309047 1.743059 0.000000 9 H 4.319896 2.863575 2.286493 0.000000 10 H 3.837572 2.257523 2.863575 1.743059 0.000000 11 H 2.069427 3.029789 2.419820 3.616823 4.039053 12 H 1.073329 3.723618 4.192657 5.208701 4.826645 13 H 1.074835 2.529824 3.694693 4.533598 3.635286 14 H 3.865382 4.039053 3.616823 2.419820 3.029789 15 H 3.904118 4.826645 5.208701 4.192657 3.723618 16 H 3.367089 3.635286 4.533598 3.694693 2.529824 11 12 13 14 15 11 H 0.000000 12 H 2.413105 0.000000 13 H 3.039750 1.824097 0.000000 14 H 3.160248 4.361825 4.333664 0.000000 15 H 4.361825 4.177660 3.992416 2.413105 0.000000 16 H 4.333664 3.992416 3.018927 3.039750 1.824097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7559793 2.9309066 2.0787799 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 223.0720618968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677913175 A.U. after 10 cycles Convg = 0.2539D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 6.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 4.51D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-15 1.32D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487453 -0.000983856 -0.003824115 2 6 -0.000004641 0.000599567 0.000026811 3 6 -0.000486199 0.000416097 0.000053695 4 6 -0.000486199 0.000416096 -0.000053695 5 6 -0.000004641 0.000599567 -0.000026811 6 6 0.000487453 -0.000983856 0.003824115 7 1 -0.000055944 0.000077606 0.000001736 8 1 -0.000063156 0.000006101 -0.000000022 9 1 -0.000063156 0.000006101 0.000000022 10 1 -0.000055944 0.000077606 -0.000001736 11 1 -0.000117566 0.000083112 -0.000288834 12 1 0.000061272 -0.000075952 0.000340635 13 1 0.000178780 -0.000122676 0.000632374 14 1 -0.000117566 0.000083112 0.000288834 15 1 0.000061272 -0.000075952 -0.000340635 16 1 0.000178780 -0.000122676 -0.000632374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824115 RMS 0.000848820 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.55532 # 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 -0.683389 0.940763 -1.711164 2 6 0 0.380186 0.229022 -1.407930 3 6 0 0.330116 -1.149700 -0.793425 4 6 0 0.330116 -1.149700 0.793425 5 6 0 0.380186 0.229022 1.407930 6 6 0 -0.683389 0.940763 1.711164 7 1 0 -0.568066 -1.653531 1.129030 8 1 0 1.173271 -1.733170 1.143358 9 1 0 1.173271 -1.733170 -1.143358 10 1 0 -0.568066 -1.653531 -1.129030 11 1 0 1.359790 0.648453 1.557970 12 1 0 -0.606372 1.932588 2.114136 13 1 0 -1.679077 0.566506 1.556416 14 1 0 1.359790 0.648453 -1.557970 15 1 0 -0.606372 1.932588 -2.114136 16 1 0 -1.679077 0.566506 -1.556416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.497894 1.510298 0.000000 4 C 3.416167 2.597951 1.586851 0.000000 5 C 3.371426 2.815860 2.597951 1.510298 0.000000 6 C 3.422329 3.371426 3.416167 2.497894 1.315187 7 H 3.848424 3.298387 2.180920 1.083147 2.126258 8 H 4.329596 3.314853 2.191455 1.083420 2.132881 9 H 3.304468 2.132881 1.083420 2.191455 3.314853 10 H 2.661304 2.126258 1.083147 2.180920 3.298387 11 H 3.866169 3.151525 3.134109 2.208645 1.076132 12 H 3.952540 4.034895 4.339519 3.481635 2.091448 13 H 3.436356 3.625163 3.536096 2.750341 2.092010 14 H 2.069660 1.076132 2.208645 3.134109 3.151525 15 H 1.073328 2.091448 3.481635 4.339519 4.034895 16 H 1.074900 2.092010 2.750341 3.536096 3.625163 6 7 8 9 10 6 C 0.000000 7 H 2.661304 0.000000 8 H 3.304468 1.743216 0.000000 9 H 4.329596 2.863974 2.286716 0.000000 10 H 3.848424 2.258061 2.863974 1.743216 0.000000 11 H 2.069660 3.033108 2.424628 3.606118 4.029358 12 H 1.073328 3.719159 4.188952 5.216912 4.835270 13 H 1.074900 2.519041 3.687142 4.551173 3.657121 14 H 3.866169 4.029358 3.606118 2.424628 3.033108 15 H 3.952540 4.835270 5.216912 4.188952 3.719159 16 H 3.436356 3.657121 4.551173 3.687142 2.519041 11 12 13 14 15 11 H 0.000000 12 H 2.413320 0.000000 13 H 3.039972 1.824261 0.000000 14 H 3.115939 4.358802 4.352106 0.000000 15 H 4.358802 4.228272 4.060767 2.413320 0.000000 16 H 4.352106 4.060767 3.112832 3.039972 1.824261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7821369 2.8902839 2.0651522 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 222.8153577539 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) = -231.678473445 A.U. after 10 cycles Convg = 0.2628D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 4.37D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-15 1.29D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504648 -0.000952784 -0.003478011 2 6 -0.000053755 0.000605140 0.000110283 3 6 -0.000460353 0.000372063 0.000050666 4 6 -0.000460353 0.000372063 -0.000050666 5 6 -0.000053755 0.000605140 -0.000110283 6 6 0.000504647 -0.000952784 0.003478011 7 1 -0.000050952 0.000070483 0.000003826 8 1 -0.000057322 0.000007540 0.000000701 9 1 -0.000057322 0.000007540 -0.000000701 10 1 -0.000050952 0.000070483 -0.000003826 11 1 -0.000151858 0.000077189 -0.000289954 12 1 0.000057467 -0.000066492 0.000301243 13 1 0.000212125 -0.000113138 0.000596531 14 1 -0.000151858 0.000077189 0.000289954 15 1 0.000057467 -0.000066492 -0.000301243 16 1 0.000212125 -0.000113138 -0.000596531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478011 RMS 0.000780740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 7.84600 # 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 -0.680647 0.935390 -1.735667 2 6 0 0.380758 0.231990 -1.406318 3 6 0 0.326892 -1.147104 -0.793051 4 6 0 0.326892 -1.147104 0.793051 5 6 0 0.380758 0.231990 1.406318 6 6 0 -0.680647 0.935390 1.735667 7 1 0 -0.572588 -1.648064 1.129447 8 1 0 1.168725 -1.732340 1.143528 9 1 0 1.168725 -1.732340 -1.143528 10 1 0 -0.572588 -1.648064 -1.129447 11 1 0 1.360651 0.658137 1.534283 12 1 0 -0.601411 1.927125 2.138430 13 1 0 -1.676903 0.553723 1.604112 14 1 0 1.360651 0.658137 -1.534283 15 1 0 -0.601411 1.927125 -2.138430 16 1 0 -1.676903 0.553723 -1.604112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.498088 1.510264 0.000000 4 C 3.427293 2.596541 1.586102 0.000000 5 C 3.390195 2.812636 2.596541 1.510264 0.000000 6 C 3.471335 3.390195 3.427293 2.498088 1.315227 7 H 3.859378 3.297511 2.180832 1.083138 2.126060 8 H 4.338978 3.313790 2.191238 1.083521 2.132732 9 H 3.299635 2.132732 1.083521 2.191238 3.313790 10 H 2.655827 2.126060 1.083138 2.180832 3.297511 11 H 3.864757 3.128726 3.121544 2.208388 1.076182 12 H 3.999806 4.050108 4.348128 3.481763 2.091441 13 H 3.506041 3.660625 3.557303 2.750605 2.092033 14 H 2.069861 1.076182 2.208388 3.121544 3.128726 15 H 1.073329 2.091441 3.481763 4.348128 4.050108 16 H 1.074943 2.092033 2.750605 3.557303 3.660625 6 7 8 9 10 6 C 0.000000 7 H 2.655827 0.000000 8 H 3.299635 1.743408 0.000000 9 H 4.338978 2.864558 2.287057 0.000000 10 H 3.859378 2.258895 2.864558 1.743408 0.000000 11 H 2.069861 3.036424 2.429796 3.594703 4.018885 12 H 1.073329 3.714950 4.185080 5.224588 4.843742 13 H 1.074943 2.508523 3.679106 4.568721 3.679637 14 H 3.864757 4.018885 3.594703 2.429796 3.036424 15 H 3.999806 4.843742 5.224588 4.185080 3.714950 16 H 3.506041 3.679637 4.568721 3.679106 2.508523 11 12 13 14 15 11 H 0.000000 12 H 2.413506 0.000000 13 H 3.040150 1.824393 0.000000 14 H 3.068566 4.353027 4.368886 0.000000 15 H 4.353027 4.276861 4.129109 2.413506 0.000000 16 H 4.368886 4.129109 3.208225 3.040150 1.824393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8096033 2.8514907 2.0520731 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 222.5804828663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.678992760 A.U. after 10 cycles Convg = 0.2727D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 6.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 4.22D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 1.26D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518768 -0.000918469 -0.003179189 2 6 -0.000101906 0.000600489 0.000151566 3 6 -0.000432602 0.000337774 0.000048054 4 6 -0.000432602 0.000337774 -0.000048054 5 6 -0.000101906 0.000600489 -0.000151566 6 6 0.000518768 -0.000918469 0.003179189 7 1 -0.000045894 0.000063429 0.000005232 8 1 -0.000051441 0.000009291 0.000000895 9 1 -0.000051441 0.000009291 -0.000000895 10 1 -0.000045894 0.000063429 -0.000005232 11 1 -0.000179766 0.000069474 -0.000280405 12 1 0.000053972 -0.000059834 0.000270548 13 1 0.000238869 -0.000102154 0.000557709 14 1 -0.000179766 0.000069474 0.000280405 15 1 0.000053972 -0.000059834 -0.000270548 16 1 0.000238869 -0.000102154 -0.000557709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179189 RMS 0.000721697 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.13669 # 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 -0.677590 0.929922 -1.759956 2 6 0 0.381009 0.235070 -1.404354 3 6 0 0.323632 -1.144538 -0.792672 4 6 0 0.323632 -1.144538 0.792672 5 6 0 0.381009 0.235070 1.404354 6 6 0 -0.677590 0.929922 1.759956 7 1 0 -0.576985 -1.642819 1.129978 8 1 0 1.164335 -1.731244 1.143719 9 1 0 1.164335 -1.731244 -1.143719 10 1 0 -0.576985 -1.642819 -1.129978 11 1 0 1.360530 0.668287 1.509751 12 1 0 -0.596251 1.921739 2.162100 13 1 0 -1.673724 0.540491 1.652199 14 1 0 1.360530 0.668287 -1.509751 15 1 0 -0.596251 1.921739 -2.162100 16 1 0 -1.673724 0.540491 -1.652199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498293 1.510221 0.000000 4 C 3.438276 2.594906 1.585345 0.000000 5 C 3.408270 2.808707 2.594906 1.510221 0.000000 6 C 3.519912 3.408270 3.438276 2.498293 1.315258 7 H 3.870508 3.296522 2.180820 1.083129 2.125912 8 H 4.348082 3.312502 2.191031 1.083623 2.132586 9 H 3.294577 2.132586 1.083623 2.191031 3.312502 10 H 2.650659 2.125912 1.083129 2.180820 3.296522 11 H 3.861783 3.104697 3.108480 2.208097 1.076219 12 H 4.046337 4.064416 4.356480 3.481892 2.091427 13 H 3.575856 3.695636 3.578568 2.750916 2.092041 14 H 2.070021 1.076219 2.208097 3.108480 3.104697 15 H 1.073330 2.091427 3.481892 4.356480 4.064416 16 H 1.074965 2.092041 2.750916 3.578568 3.695636 6 7 8 9 10 6 C 0.000000 7 H 2.650659 0.000000 8 H 3.294577 1.743618 0.000000 9 H 4.348082 2.865259 2.287439 0.000000 10 H 3.870508 2.259955 2.865259 1.743618 0.000000 11 H 2.070021 3.039639 2.435204 3.582896 4.007910 12 H 1.073330 3.711027 4.181034 5.231863 4.852239 13 H 1.074965 2.498479 3.670682 4.586122 3.702727 14 H 3.861783 4.007910 3.582896 2.435204 3.039639 15 H 4.046337 4.852239 5.231863 4.181034 3.711027 16 H 3.575856 3.702727 4.586122 3.670682 2.498479 11 12 13 14 15 11 H 0.000000 12 H 2.413648 0.000000 13 H 3.040283 1.824498 0.000000 14 H 3.019502 4.345415 4.384171 0.000000 15 H 4.345415 4.324200 4.197341 2.413648 0.000000 16 H 4.384171 4.197341 3.304398 3.040283 1.824498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8385525 2.8140633 2.0392982 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 222.3618689163 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) = -231.679474534 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.07D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.22D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 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 0.000529183 -0.000881181 -0.002915185 2 6 -0.000147674 0.000586553 0.000157240 3 6 -0.000403671 0.000311660 0.000045246 4 6 -0.000403671 0.000311660 -0.000045246 5 6 -0.000147674 0.000586553 -0.000157240 6 6 0.000529183 -0.000881181 0.002915185 7 1 -0.000040940 0.000056576 0.000005983 8 1 -0.000045718 0.000011150 0.000000691 9 1 -0.000045718 0.000011150 -0.000000691 10 1 -0.000040940 0.000056576 -0.000005983 11 1 -0.000199922 0.000061051 -0.000261951 12 1 0.000051009 -0.000055071 0.000246502 13 1 0.000257733 -0.000090738 0.000515896 14 1 -0.000199922 0.000061051 0.000261951 15 1 0.000051009 -0.000055071 -0.000246502 16 1 0.000257733 -0.000090738 -0.000515896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915185 RMS 0.000668773 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 8.42739 # 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 -0.674226 0.924369 -1.784122 2 6 0 0.380926 0.238220 -1.402261 3 6 0 0.320354 -1.141959 -0.792292 4 6 0 0.320354 -1.141959 0.792292 5 6 0 0.380926 0.238220 1.402261 6 6 0 -0.674226 0.924369 1.784122 7 1 0 -0.581222 -1.637811 1.130584 8 1 0 1.160125 -1.729856 1.143895 9 1 0 1.160125 -1.729856 -1.143895 10 1 0 -0.581222 -1.637811 -1.130584 11 1 0 1.359406 0.678703 1.485022 12 1 0 -0.590904 1.916327 2.185515 13 1 0 -1.669532 0.526986 1.700362 14 1 0 1.359406 0.678703 -1.485022 15 1 0 -0.590904 1.916327 -2.185515 16 1 0 -1.669532 0.526986 -1.700362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315281 0.000000 3 C 2.498525 1.510174 0.000000 4 C 3.449175 2.593189 1.584584 0.000000 5 C 3.425957 2.804522 2.593189 1.510174 0.000000 6 C 3.568243 3.425957 3.449175 2.498525 1.315281 7 H 3.881872 3.295531 2.180862 1.083120 2.125802 8 H 4.356953 3.311100 2.190812 1.083726 2.132423 9 H 3.289323 2.132423 1.083726 2.190812 3.311100 10 H 2.645852 2.125802 1.083120 2.180862 3.295531 11 H 3.857889 3.080235 3.095254 2.207784 1.076242 12 H 4.092546 4.078313 4.364727 3.482036 2.091407 13 H 3.645568 3.730152 3.599770 2.751292 2.092039 14 H 2.070138 1.076242 2.207784 3.095254 3.080235 15 H 1.073331 2.091407 3.482036 4.364727 4.078313 16 H 1.074971 2.092039 2.751292 3.599770 3.730152 6 7 8 9 10 6 C 0.000000 7 H 2.645852 0.000000 8 H 3.289323 1.743828 0.000000 9 H 4.356953 2.866010 2.287790 0.000000 10 H 3.881872 2.261167 2.866010 1.743828 0.000000 11 H 2.070138 3.042680 2.440745 3.571004 3.996707 12 H 1.073331 3.707408 4.176808 5.238867 4.860916 13 H 1.074971 2.489058 3.661959 4.603269 3.726260 14 H 3.857889 3.996707 3.571004 2.440745 3.042680 15 H 4.092546 4.860916 5.238867 4.176808 3.707408 16 H 3.645568 3.726260 4.603269 3.661959 2.489058 11 12 13 14 15 11 H 0.000000 12 H 2.413735 0.000000 13 H 3.040370 1.824577 0.000000 14 H 2.970043 4.336849 4.398198 0.000000 15 H 4.336849 4.371030 4.265412 2.413735 0.000000 16 H 4.398198 4.265412 3.400723 3.040370 1.824577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8691651 2.7775563 2.0265993 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 222.1539452857 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) = -231.679920779 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-05 9.57D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 6.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 3.92D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.19D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535192 -0.000841303 -0.002675693 2 6 -0.000189370 0.000564759 0.000134824 3 6 -0.000374301 0.000292012 0.000041934 4 6 -0.000374302 0.000292012 -0.000041934 5 6 -0.000189370 0.000564759 -0.000134823 6 6 0.000535192 -0.000841303 0.002675693 7 1 -0.000036229 0.000050066 0.000006147 8 1 -0.000040326 0.000012925 0.000000217 9 1 -0.000040326 0.000012925 -0.000000217 10 1 -0.000036229 0.000050065 -0.000006147 11 1 -0.000211938 0.000052724 -0.000236791 12 1 0.000048640 -0.000051529 0.000227250 13 1 0.000268332 -0.000079653 0.000471606 14 1 -0.000211938 0.000052724 0.000236791 15 1 0.000048640 -0.000051529 -0.000227250 16 1 0.000268332 -0.000079653 -0.000471606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675693 RMS 0.000619829 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 8.71809 # 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 -0.670571 0.918733 -1.808249 2 6 0 0.380513 0.241402 -1.400250 3 6 0 0.317069 -1.139320 -0.791915 4 6 0 0.317069 -1.139320 0.791915 5 6 0 0.380513 0.241402 1.400250 6 6 0 -0.670571 0.918733 1.808249 7 1 0 -0.585285 -1.633036 1.131227 8 1 0 1.156097 -1.728166 1.144025 9 1 0 1.156097 -1.728166 -1.144025 10 1 0 -0.585285 -1.633036 -1.131227 11 1 0 1.357306 0.689219 1.460674 12 1 0 -0.585377 1.910794 2.209000 13 1 0 -1.664358 0.513345 1.748320 14 1 0 1.357306 0.689219 -1.460674 15 1 0 -0.585377 1.910794 -2.209000 16 1 0 -1.664358 0.513345 -1.748320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498790 1.510130 0.000000 4 C 3.460039 2.591526 1.583830 0.000000 5 C 3.443547 2.800500 2.591526 1.510130 0.000000 6 C 3.616497 3.443547 3.460039 2.498790 1.315302 7 H 3.893497 3.294641 2.180934 1.083112 2.125713 8 H 4.365628 3.309692 2.190564 1.083831 2.132224 9 H 3.283898 2.132224 1.083831 2.190564 3.309692 10 H 2.641431 2.125713 1.083112 2.180934 3.294641 11 H 3.853675 3.056067 3.082175 2.207461 1.076250 12 H 4.138807 4.092248 4.372996 3.482202 2.091384 13 H 3.714988 3.764165 3.620794 2.751739 2.092033 14 H 2.070210 1.076250 2.207461 3.082175 3.056067 15 H 1.073332 2.091384 3.482202 4.372996 4.092248 16 H 1.074962 2.092033 2.751739 3.620794 3.764165 6 7 8 9 10 6 C 0.000000 7 H 2.641431 0.000000 8 H 3.283898 1.744026 0.000000 9 H 4.365628 2.866747 2.288050 0.000000 10 H 3.893497 2.262454 2.866747 1.744026 0.000000 11 H 2.070210 3.045498 2.446324 3.559310 3.985533 12 H 1.073332 3.704095 4.172401 5.245715 4.869891 13 H 1.074962 2.480352 3.653014 4.620064 3.750085 14 H 3.853675 3.985533 3.559310 2.446324 3.045498 15 H 4.138807 4.869891 5.245715 4.172401 3.704095 16 H 3.714988 3.750085 4.620064 3.653014 2.480352 11 12 13 14 15 11 H 0.000000 12 H 2.413763 0.000000 13 H 3.040415 1.824634 0.000000 14 H 2.921347 4.328136 4.411238 0.000000 15 H 4.328136 4.417999 4.333295 2.413763 0.000000 16 H 4.411238 4.333295 3.496640 3.040415 1.824634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9016125 2.7415808 2.0137827 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 221.9515839768 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) = -231.680332681 A.U. after 10 cycles Convg = 0.2876D-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= 1.88D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-05 9.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 6.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.76D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 1.16D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536182 -0.000799217 -0.002452725 2 6 -0.000225350 0.000536800 0.000092329 3 6 -0.000345165 0.000277087 0.000038038 4 6 -0.000345165 0.000277087 -0.000038038 5 6 -0.000225350 0.000536800 -0.000092329 6 6 0.000536182 -0.000799217 0.002452724 7 1 -0.000031865 0.000044021 0.000005827 8 1 -0.000035391 0.000014452 -0.000000409 9 1 -0.000035391 0.000014452 0.000000409 10 1 -0.000031865 0.000044021 -0.000005827 11 1 -0.000216195 0.000045032 -0.000207322 12 1 0.000046802 -0.000048753 0.000211154 13 1 0.000270982 -0.000069421 0.000425739 14 1 -0.000216195 0.000045032 0.000207322 15 1 0.000046802 -0.000048753 -0.000211154 16 1 0.000270982 -0.000069421 -0.000425739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452725 RMS 0.000573432 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.00879 # 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 -0.666643 0.913009 -1.832404 2 6 0 0.379784 0.244587 -1.398502 3 6 0 0.313783 -1.136581 -0.791545 4 6 0 0.313783 -1.136581 0.791545 5 6 0 0.379784 0.244587 1.398502 6 6 0 -0.666643 0.913009 1.832404 7 1 0 -0.589178 -1.628470 1.131872 8 1 0 1.152240 -1.726176 1.144084 9 1 0 1.152240 -1.726176 -1.144084 10 1 0 -0.589178 -1.628470 -1.131872 11 1 0 1.354297 0.699705 1.437196 12 1 0 -0.579670 1.905053 2.232817 13 1 0 -1.658265 0.499668 1.795829 14 1 0 1.354297 0.699705 -1.437196 15 1 0 -0.579670 1.905053 -2.232817 16 1 0 -1.658265 0.499668 -1.795829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315321 0.000000 3 C 2.499089 1.510093 0.000000 4 C 3.470903 2.590037 1.583091 0.000000 5 C 3.461294 2.797004 2.590037 1.510093 0.000000 6 C 3.664809 3.461294 3.470903 2.499089 1.315321 7 H 3.905387 3.293938 2.181015 1.083105 2.125635 8 H 4.374142 3.308375 2.190273 1.083936 2.131977 9 H 3.278326 2.131977 1.083936 2.190273 3.308375 10 H 2.637396 2.125635 1.083105 2.181015 3.293938 11 H 3.849673 3.032819 3.069512 2.207143 1.076245 12 H 4.185420 4.106602 4.381389 3.482393 2.091358 13 H 3.783945 3.797692 3.641537 2.752248 2.092027 14 H 2.070239 1.076245 2.207143 3.069512 3.032819 15 H 1.073334 2.091358 3.482393 4.381389 4.106602 16 H 1.074943 2.092027 2.752248 3.641537 3.797692 6 7 8 9 10 6 C 0.000000 7 H 2.637396 0.000000 8 H 3.278326 1.744200 0.000000 9 H 4.374142 2.867414 2.288168 0.000000 10 H 3.905387 2.263744 2.867414 1.744200 0.000000 11 H 2.070239 3.048067 2.451865 3.548060 3.974620 12 H 1.073334 3.701074 4.167815 5.252504 4.879242 13 H 1.074943 2.472398 3.643911 4.636422 3.774036 14 H 3.849673 3.974620 3.548060 2.451865 3.048067 15 H 4.185420 4.879242 5.252504 4.167815 3.701074 16 H 3.783945 3.774036 4.636422 3.643911 2.472398 11 12 13 14 15 11 H 0.000000 12 H 2.413733 0.000000 13 H 3.040421 1.824674 0.000000 14 H 2.874391 4.319964 4.423572 0.000000 15 H 4.319964 4.465635 4.400962 2.413733 0.000000 16 H 4.423572 4.400962 3.591658 3.040421 1.824674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9360435 2.7058297 2.0007000 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 221.7504143868 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) = -231.680711039 A.U. after 10 cycles Convg = 0.2833D-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 1.89D+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= 4.97D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-05 9.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-10 3.59D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 1.13D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531777 -0.000755281 -0.002240545 2 6 -0.000254315 0.000504480 0.000037871 3 6 -0.000316808 0.000265177 0.000033634 4 6 -0.000316808 0.000265177 -0.000033633 5 6 -0.000254315 0.000504480 -0.000037871 6 6 0.000531777 -0.000755281 0.002240544 7 1 -0.000027914 0.000038529 0.000005148 8 1 -0.000030986 0.000015615 -0.000001086 9 1 -0.000030986 0.000015615 0.000001086 10 1 -0.000027914 0.000038529 -0.000005148 11 1 -0.000213670 0.000038278 -0.000175930 12 1 0.000045355 -0.000046458 0.000196831 13 1 0.000266561 -0.000060340 0.000379435 14 1 -0.000213670 0.000038278 0.000175930 15 1 0.000045355 -0.000046458 -0.000196831 16 1 0.000266561 -0.000060340 -0.000379435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240545 RMS 0.000528713 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.29949 # 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 -0.662465 0.907187 -1.856633 2 6 0 0.378765 0.247754 -1.397164 3 6 0 0.310495 -1.133705 -0.791188 4 6 0 0.310495 -1.133705 0.791188 5 6 0 0.378765 0.247754 1.397164 6 6 0 -0.662465 0.907187 1.856633 7 1 0 -0.592916 -1.624080 1.132488 8 1 0 1.148528 -1.723900 1.144055 9 1 0 1.148528 -1.723900 -1.144055 10 1 0 -0.592916 -1.624080 -1.132488 11 1 0 1.350474 0.710067 1.414968 12 1 0 -0.573786 1.899037 2.257157 13 1 0 -1.651338 0.486020 1.842679 14 1 0 1.350474 0.710067 -1.414968 15 1 0 -0.573786 1.899037 -2.257157 16 1 0 -1.651338 0.486020 -1.842679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499413 1.510065 0.000000 4 C 3.481788 2.588818 1.582377 0.000000 5 C 3.479398 2.794329 2.588818 1.510065 0.000000 6 C 3.713265 3.479398 3.481788 2.499413 1.315342 7 H 3.917523 3.293488 2.181089 1.083099 2.125553 8 H 4.382516 3.307227 2.189931 1.084041 2.131671 9 H 3.272627 2.131671 1.084041 2.189931 3.307227 10 H 2.633730 2.125553 1.083099 2.181089 3.293488 11 H 3.846317 3.010987 3.057479 2.206842 1.076229 12 H 4.232599 4.121669 4.389976 3.482606 2.091333 13 H 3.852293 3.830754 3.661906 2.752804 2.092025 14 H 2.070229 1.076229 2.206842 3.057479 3.010987 15 H 1.073336 2.091333 3.482606 4.389976 4.121669 16 H 1.074916 2.092025 2.752804 3.661906 3.830754 6 7 8 9 10 6 C 0.000000 7 H 2.633730 0.000000 8 H 3.272627 1.744341 0.000000 9 H 4.382516 2.867967 2.288110 0.000000 10 H 3.917523 2.264976 2.867967 1.744341 0.000000 11 H 2.070229 3.050377 2.457310 3.537453 3.964156 12 H 1.073336 3.698324 4.163056 5.259304 4.889009 13 H 1.074916 2.465188 3.634704 4.652266 3.797946 14 H 3.846317 3.964156 3.537453 2.457310 3.050377 15 H 4.232599 4.889009 5.259304 4.163056 3.698324 16 H 3.852293 3.797946 4.652266 3.634704 2.465188 11 12 13 14 15 11 H 0.000000 12 H 2.413650 0.000000 13 H 3.040396 1.824699 0.000000 14 H 2.829936 4.312879 4.435463 0.000000 15 H 4.312879 4.514314 4.468377 2.413650 0.000000 16 H 4.435463 4.468377 3.685359 3.040396 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9725740 2.6700922 1.9872546 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 221.5470468552 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) = -231.681056576 A.U. after 10 cycles Convg = 0.2757D-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= 1.86D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 6.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 3.44D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 1.04D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521949 -0.000709866 -0.002035448 2 6 -0.000275553 0.000469614 -0.000020839 3 6 -0.000289608 0.000254675 0.000028899 4 6 -0.000289608 0.000254675 -0.000028899 5 6 -0.000275553 0.000469614 0.000020839 6 6 0.000521949 -0.000709866 0.002035448 7 1 -0.000024400 0.000033627 0.000004251 8 1 -0.000027123 0.000016350 -0.000001730 9 1 -0.000027123 0.000016350 0.000001730 10 1 -0.000024400 0.000033627 -0.000004251 11 1 -0.000205786 0.000032556 -0.000144779 12 1 0.000044110 -0.000044461 0.000183187 13 1 0.000256411 -0.000052495 0.000333909 14 1 -0.000205786 0.000032556 0.000144779 15 1 0.000044110 -0.000044461 -0.000183187 16 1 0.000256411 -0.000052495 -0.000333909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035448 RMS 0.000485217 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.59019 # 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 -0.658060 0.901258 -1.880951 2 6 0 0.377486 0.250889 -1.396339 3 6 0 0.307201 -1.130664 -0.790849 4 6 0 0.307201 -1.130664 0.790849 5 6 0 0.377486 0.250889 1.396339 6 6 0 -0.658060 0.901258 1.880951 7 1 0 -0.596521 -1.619825 1.133049 8 1 0 1.144931 -1.721357 1.143925 9 1 0 1.144931 -1.721357 -1.143925 10 1 0 -0.596521 -1.619825 -1.133049 11 1 0 1.345943 0.720249 1.394248 12 1 0 -0.567726 1.892697 2.282127 13 1 0 -1.643672 0.472435 1.888707 14 1 0 1.345943 0.720249 -1.394248 15 1 0 -0.567726 1.892697 -2.282127 16 1 0 -1.643672 0.472435 -1.888707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315366 0.000000 3 C 2.499752 1.510048 0.000000 4 C 3.492700 2.587936 1.581697 0.000000 5 C 3.497994 2.792677 2.587936 1.510048 0.000000 6 C 3.761902 3.497994 3.492700 2.499752 1.315366 7 H 3.929866 3.293336 2.181141 1.083095 2.125460 8 H 4.390759 3.306307 2.189534 1.084146 2.131299 9 H 3.266817 2.131299 1.084146 2.189534 3.306307 10 H 2.630400 2.125460 1.083095 2.181141 3.293336 11 H 3.843921 2.990917 3.046229 2.206571 1.076203 12 H 4.280460 4.137641 4.398794 3.482832 2.091312 13 H 3.919904 3.863378 3.681827 2.753384 2.092030 14 H 2.070187 1.076203 2.206571 3.046229 2.990917 15 H 1.073338 2.091312 3.482832 4.398794 4.137641 16 H 1.074885 2.092030 2.753384 3.681827 3.863378 6 7 8 9 10 6 C 0.000000 7 H 2.630400 0.000000 8 H 3.266817 1.744443 0.000000 9 H 4.390759 2.868375 2.287851 0.000000 10 H 3.929866 2.266099 2.868375 1.744443 0.000000 11 H 2.070187 3.052432 2.462623 3.527630 3.954282 12 H 1.073338 3.695812 4.158135 5.266158 4.899191 13 H 1.074885 2.458678 3.625428 4.667536 3.821661 14 H 3.843921 3.954282 3.527630 2.462623 3.052432 15 H 4.280460 4.899191 5.266158 4.158135 3.695812 16 H 3.919904 3.821661 4.667536 3.625428 2.458678 11 12 13 14 15 11 H 0.000000 12 H 2.413523 0.000000 13 H 3.040345 1.824714 0.000000 14 H 2.788496 4.307262 4.447135 0.000000 15 H 4.307262 4.564255 4.535490 2.413523 0.000000 16 H 4.447135 4.535490 3.777415 3.040345 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0112823 2.6342583 1.9734021 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 221.3392092627 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) = -231.681370103 A.U. after 10 cycles Convg = 0.2659D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-07 7.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-15 9.82D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507051 -0.000663401 -0.001835422 2 6 -0.000289062 0.000433907 -0.000077138 3 6 -0.000263754 0.000244173 0.000024059 4 6 -0.000263754 0.000244173 -0.000024059 5 6 -0.000289062 0.000433907 0.000077139 6 6 0.000507051 -0.000663402 0.001835422 7 1 -0.000021306 0.000029303 0.000003270 8 1 -0.000023768 0.000016646 -0.000002279 9 1 -0.000023768 0.000016646 0.000002279 10 1 -0.000021306 0.000029303 -0.000003270 11 1 -0.000194238 0.000027781 -0.000115609 12 1 0.000042875 -0.000042630 0.000169448 13 1 0.000242203 -0.000045778 0.000290270 14 1 -0.000194238 0.000027781 0.000115609 15 1 0.000042875 -0.000042630 -0.000169448 16 1 0.000242203 -0.000045778 -0.000290270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835422 RMS 0.000442763 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.88088 # 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 -0.653451 0.895212 -1.905355 2 6 0 0.375982 0.253986 -1.396079 3 6 0 0.303895 -1.127439 -0.790529 4 6 0 0.303895 -1.127439 0.790529 5 6 0 0.375982 0.253986 1.396079 6 6 0 -0.653451 0.895212 1.905355 7 1 0 -0.600022 -1.615666 1.133541 8 1 0 1.141414 -1.718572 1.143691 9 1 0 1.141414 -1.718572 -1.143691 10 1 0 -0.600022 -1.615666 -1.133541 11 1 0 1.340811 0.730231 1.375161 12 1 0 -0.561494 1.886006 2.307760 13 1 0 -1.635361 0.458918 1.933805 14 1 0 1.340811 0.730231 -1.375161 15 1 0 -0.561494 1.886006 -2.307760 16 1 0 -1.635361 0.458918 -1.933805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 C 2.500093 1.510041 0.000000 4 C 3.503629 2.587428 1.581057 0.000000 5 C 3.517153 2.792158 2.587428 1.510041 0.000000 6 C 3.810709 3.517153 3.503629 2.500093 1.315395 7 H 3.942367 3.293503 2.181164 1.083093 2.125349 8 H 4.398874 3.305648 2.189083 1.084252 2.130862 9 H 3.260911 2.130862 1.084252 2.189083 3.305648 10 H 2.627367 2.125349 1.083093 2.181164 3.293503 11 H 3.842666 2.972789 3.035843 2.206338 1.076170 12 H 4.329026 4.154609 4.407850 3.483065 2.091295 13 H 3.986683 3.895590 3.701248 2.753965 2.092044 14 H 2.070121 1.076170 2.206338 3.035843 2.972789 15 H 1.073340 2.091295 3.483065 4.407850 4.154609 16 H 1.074853 2.092044 2.753965 3.701248 3.895590 6 7 8 9 10 6 C 0.000000 7 H 2.627367 0.000000 8 H 3.260911 1.744504 0.000000 9 H 4.398874 2.868620 2.287383 0.000000 10 H 3.942367 2.267083 2.868620 1.744504 0.000000 11 H 2.070121 3.054250 2.467787 3.518666 3.945080 12 H 1.073340 3.693505 4.153064 5.273083 4.909761 13 H 1.074853 2.452804 3.616107 4.682193 3.845054 14 H 3.842666 3.945080 3.518666 2.467787 3.054250 15 H 4.329026 4.909761 5.273083 4.153064 3.693505 16 H 3.986683 3.845054 4.682193 3.616107 2.452804 11 12 13 14 15 11 H 0.000000 12 H 2.413363 0.000000 13 H 3.040278 1.824722 0.000000 14 H 2.750323 4.303312 4.458751 0.000000 15 H 4.303312 4.615521 4.602243 2.413363 0.000000 16 H 4.458751 4.602243 3.867609 3.040278 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0522099 2.5983118 1.9591465 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 221.1257717065 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) = -231.681652579 A.U. after 10 cycles Convg = 0.2548D-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 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 7.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.48D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-15 9.97D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487765 -0.000616381 -0.001639736 2 6 -0.000295519 0.000398818 -0.000126052 3 6 -0.000239256 0.000232568 0.000019340 4 6 -0.000239256 0.000232568 -0.000019340 5 6 -0.000295519 0.000398818 0.000126052 6 6 0.000487765 -0.000616381 0.001639736 7 1 -0.000018585 0.000025500 0.000002317 8 1 -0.000020850 0.000016529 -0.000002696 9 1 -0.000020850 0.000016529 0.000002696 10 1 -0.000018585 0.000025499 -0.000002317 11 1 -0.000180765 0.000023741 -0.000089582 12 1 0.000041486 -0.000040841 0.000155176 13 1 0.000225724 -0.000039932 0.000249350 14 1 -0.000180765 0.000023741 0.000089582 15 1 0.000041486 -0.000040841 -0.000155176 16 1 0.000225725 -0.000039932 -0.000249350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639736 RMS 0.000401338 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 10.17158 # 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 -0.648654 0.889040 -1.929821 2 6 0 0.374281 0.257048 -1.396394 3 6 0 0.300569 -1.124024 -0.790230 4 6 0 0.300569 -1.124024 0.790230 5 6 0 0.374281 0.257048 1.396394 6 6 0 -0.648654 0.889040 1.929821 7 1 0 -0.603447 -1.611566 1.133957 8 1 0 1.137949 -1.715570 1.143354 9 1 0 1.137949 -1.715570 -1.143354 10 1 0 -0.603447 -1.611566 -1.133957 11 1 0 1.335167 0.740020 1.357710 12 1 0 -0.555095 1.878956 2.334021 13 1 0 -1.626487 0.445451 1.977922 14 1 0 1.335167 0.740020 -1.357710 15 1 0 -0.555095 1.878956 -2.334021 16 1 0 -1.626487 0.445451 -1.977922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315430 0.000000 3 C 2.500424 1.510043 0.000000 4 C 3.514560 2.587300 1.580460 0.000000 5 C 3.536880 2.792788 2.587300 1.510043 0.000000 6 C 3.859642 3.536880 3.514560 2.500424 1.315430 7 H 3.954973 3.293986 2.181155 1.083092 2.125216 8 H 4.406853 3.305259 2.188580 1.084357 2.130362 9 H 3.254916 2.130362 1.084357 2.188580 3.305259 10 H 2.624590 2.125216 1.083092 2.181155 3.293986 11 H 3.842605 2.956629 3.026335 2.206148 1.076132 12 H 4.378246 4.172568 4.417125 3.483294 2.091284 13 H 4.052577 3.927413 3.720143 2.754525 2.092067 14 H 2.070040 1.076132 2.206148 3.026335 2.956629 15 H 1.073342 2.091284 3.483294 4.417125 4.172568 16 H 1.074822 2.092067 2.754525 3.720143 3.927413 6 7 8 9 10 6 C 0.000000 7 H 2.624590 0.000000 8 H 3.254916 1.744524 0.000000 9 H 4.406853 2.868697 2.286709 0.000000 10 H 3.954973 2.267914 2.868697 1.744524 0.000000 11 H 2.070040 3.055855 2.472806 3.510576 3.936571 12 H 1.073342 3.691373 4.147855 5.280072 4.920666 13 H 1.074822 2.447490 3.606747 4.696220 3.868038 14 H 3.842605 3.936571 3.510576 2.472806 3.055855 15 H 4.378246 4.920666 5.280072 4.147855 3.691373 16 H 4.052577 3.868038 4.696220 3.606747 2.447490 11 12 13 14 15 11 H 0.000000 12 H 2.413182 0.000000 13 H 3.040202 1.824726 0.000000 14 H 2.715421 4.301063 4.470415 0.000000 15 H 4.301063 4.668042 4.668583 2.413182 0.000000 16 H 4.470415 4.668583 3.955844 3.040202 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0953706 2.5623114 1.9445299 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 220.9066310968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.681905094 A.U. after 10 cycles Convg = 0.2433D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 1.86D+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 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-07 7.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 3.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 9.86D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464964 -0.000569319 -0.001448493 2 6 -0.000296080 0.000365425 -0.000164695 3 6 -0.000215983 0.000219142 0.000014926 4 6 -0.000215983 0.000219142 -0.000014926 5 6 -0.000296080 0.000365425 0.000164695 6 6 0.000464964 -0.000569319 0.001448493 7 1 -0.000016169 0.000022135 0.000001473 8 1 -0.000018284 0.000016055 -0.000002966 9 1 -0.000018283 0.000016055 0.000002966 10 1 -0.000016169 0.000022135 -0.000001473 11 1 -0.000166890 0.000020165 -0.000067224 12 1 0.000039831 -0.000038971 0.000140238 13 1 0.000208610 -0.000034631 0.000211610 14 1 -0.000166890 0.000020165 0.000067224 15 1 0.000039831 -0.000038971 -0.000140238 16 1 0.000208610 -0.000034631 -0.000211610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448493 RMS 0.000361021 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.46227 # 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 -0.643683 0.882736 -1.954319 2 6 0 0.372409 0.260082 -1.397254 3 6 0 0.297215 -1.120422 -0.789953 4 6 0 0.297215 -1.120422 0.789953 5 6 0 0.372409 0.260082 1.397254 6 6 0 -0.643683 0.882736 1.954319 7 1 0 -0.606820 -1.607496 1.134297 8 1 0 1.134510 -1.712373 1.142921 9 1 0 1.134510 -1.712373 -1.142921 10 1 0 -0.606820 -1.607496 -1.134297 11 1 0 1.329080 0.749652 1.341800 12 1 0 -0.548530 1.871555 2.360829 13 1 0 -1.617111 0.431998 2.021066 14 1 0 1.329080 0.749652 -1.341800 15 1 0 -0.548530 1.871555 -2.360829 16 1 0 -1.617111 0.431998 -2.021066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315470 0.000000 3 C 2.500735 1.510052 0.000000 4 C 3.525473 2.587532 1.579907 0.000000 5 C 3.557132 2.794509 2.587532 1.510052 0.000000 6 C 3.908637 3.557132 3.525473 2.500735 1.315470 7 H 3.967639 3.294767 2.181114 1.083094 2.125061 8 H 4.414686 3.305127 2.188029 1.084461 2.129803 9 H 3.248835 2.129803 1.084461 2.188029 3.305127 10 H 2.622032 2.125061 1.083094 2.181114 3.294767 11 H 3.843684 2.942332 3.017663 2.206004 1.076092 12 H 4.428016 4.191440 4.426584 3.483513 2.091280 13 H 4.117573 3.958871 3.738513 2.755048 2.092100 14 H 2.069948 1.076092 2.206004 3.017663 2.942332 15 H 1.073345 2.091280 3.483513 4.426584 4.191440 16 H 1.074793 2.092100 2.755048 3.738513 3.958871 6 7 8 9 10 6 C 0.000000 7 H 2.622032 0.000000 8 H 3.248835 1.744507 0.000000 9 H 4.414686 2.868614 2.285842 0.000000 10 H 3.967639 2.268594 2.868614 1.744507 0.000000 11 H 2.069948 3.057272 2.477696 3.503321 3.928729 12 H 1.073345 3.689388 4.142520 5.287101 4.931846 13 H 1.074793 2.442660 3.597344 4.709624 3.890571 14 H 3.843684 3.928729 3.503321 2.477696 3.057272 15 H 4.428016 4.931846 5.287101 4.142520 3.689388 16 H 4.117573 3.890571 4.709624 3.597344 2.442660 11 12 13 14 15 11 H 0.000000 12 H 2.412988 0.000000 13 H 3.040123 1.824727 0.000000 14 H 2.683600 4.300413 4.482166 0.000000 15 H 4.300413 4.721659 4.734469 2.412988 0.000000 16 H 4.482166 4.734469 4.042132 3.040123 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1407619 2.5263646 1.9296183 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 220.6824652834 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) = -231.682128808 A.U. after 10 cycles Convg = 0.2325D-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 1.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 6.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 3.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-15 1.00D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 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 0.000439536 -0.000522667 -0.001262222 2 6 -0.000292083 0.000334347 -0.000192236 3 6 -0.000193728 0.000203584 0.000010939 4 6 -0.000193728 0.000203583 -0.000010939 5 6 -0.000292083 0.000334347 0.000192236 6 6 0.000439536 -0.000522667 0.001262222 7 1 -0.000013988 0.000019119 0.000000774 8 1 -0.000015983 0.000015285 -0.000003095 9 1 -0.000015983 0.000015285 0.000003095 10 1 -0.000013988 0.000019119 -0.000000774 11 1 -0.000153718 0.000016795 -0.000048509 12 1 0.000037863 -0.000036904 0.000124734 13 1 0.000192100 -0.000029557 0.000177137 14 1 -0.000153718 0.000016795 0.000048509 15 1 0.000037863 -0.000036904 -0.000124734 16 1 0.000192100 -0.000029557 -0.000177137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262222 RMS 0.000321945 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.75297 # 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 -0.638545 0.876295 -1.978813 2 6 0 0.370382 0.263098 -1.398607 3 6 0 0.293826 -1.116639 -0.789698 4 6 0 0.293826 -1.116639 0.789698 5 6 0 0.370382 0.263098 1.398607 6 6 0 -0.638545 0.876295 1.978813 7 1 0 -0.610162 -1.603438 1.134567 8 1 0 1.131079 -1.708998 1.142399 9 1 0 1.131079 -1.708998 -1.142399 10 1 0 -0.610162 -1.603438 -1.134567 11 1 0 1.322594 0.759172 1.327273 12 1 0 -0.541803 1.863825 2.388081 13 1 0 -1.607271 0.418518 2.063286 14 1 0 1.322594 0.759172 -1.327273 15 1 0 -0.541803 1.863825 -2.388081 16 1 0 -1.607271 0.418518 -2.063286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.501019 1.510068 0.000000 4 C 3.536348 2.588091 1.579396 0.000000 5 C 3.577836 2.797214 2.588091 1.510068 0.000000 6 C 3.957627 3.577836 3.536348 2.501019 1.315517 7 H 3.980329 3.295815 2.181046 1.083098 2.124886 8 H 4.422361 3.305228 2.187437 1.084565 2.129193 9 H 3.242668 2.129193 1.084565 2.187437 3.305228 10 H 2.619662 2.124886 1.083098 2.181046 3.295815 11 H 3.845775 2.929712 3.009750 2.205906 1.076050 12 H 4.478207 4.211106 4.436183 3.483715 2.091284 13 H 4.181693 3.989984 3.756381 2.755523 2.092144 14 H 2.069852 1.076050 2.205906 3.009750 2.929712 15 H 1.073347 2.091284 3.483715 4.436183 4.211106 16 H 1.074768 2.092144 2.755523 3.756381 3.989984 6 7 8 9 10 6 C 0.000000 7 H 2.619662 0.000000 8 H 3.242668 1.744455 0.000000 9 H 4.422361 2.868386 2.284799 0.000000 10 H 3.980329 2.269135 2.868386 1.744455 0.000000 11 H 2.069852 3.058530 2.482483 3.496830 3.921495 12 H 1.073347 3.687530 4.137067 5.294137 4.943241 13 H 1.074768 2.438248 3.587885 4.722426 3.912646 14 H 3.845775 3.921495 3.496830 2.482483 3.058530 15 H 4.478207 4.943241 5.294137 4.137067 3.687530 16 H 4.181693 3.912646 4.722426 3.587885 2.438248 11 12 13 14 15 11 H 0.000000 12 H 2.412788 0.000000 13 H 3.040044 1.824726 0.000000 14 H 2.654545 4.301172 4.494001 0.000000 15 H 4.301172 4.776162 4.799875 2.412788 0.000000 16 H 4.494001 4.799875 4.126572 3.040044 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1883779 2.4905996 1.9144877 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 220.4544161161 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) = -231.682324903 A.U. after 10 cycles Convg = 0.2228D-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= 1.80D+01 1.83D+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= 4.65D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 6.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-10 3.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 1.02D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412230 -0.000476738 -0.001081561 2 6 -0.000284759 0.000305763 -0.000209427 3 6 -0.000172266 0.000185922 0.000007432 4 6 -0.000172266 0.000185921 -0.000007432 5 6 -0.000284759 0.000305763 0.000209427 6 6 0.000412230 -0.000476738 0.001081561 7 1 -0.000011979 0.000016370 0.000000227 8 1 -0.000013878 0.000014277 -0.000003099 9 1 -0.000013878 0.000014277 0.000003099 10 1 -0.000011979 0.000016370 -0.000000227 11 1 -0.000141859 0.000013432 -0.000033035 12 1 0.000035584 -0.000034556 0.000108893 13 1 0.000176926 -0.000024470 0.000145732 14 1 -0.000141859 0.000013432 0.000033035 15 1 0.000035584 -0.000034556 -0.000108893 16 1 0.000176926 -0.000024470 -0.000145732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081561 RMS 0.000284268 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 11.04368 # 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 -0.633242 0.869714 -2.003274 2 6 0 0.368213 0.266109 -1.400388 3 6 0 0.290394 -1.112690 -0.789462 4 6 0 0.290394 -1.112690 0.789462 5 6 0 0.368213 0.266109 1.400388 6 6 0 -0.633242 0.869714 2.003274 7 1 0 -0.613488 -1.599378 1.134778 8 1 0 1.127643 -1.705458 1.141800 9 1 0 1.127643 -1.705458 -1.141800 10 1 0 -0.613488 -1.599378 -1.134778 11 1 0 1.315730 0.768634 1.313946 12 1 0 -0.534913 1.855788 2.415667 13 1 0 -1.596989 0.404966 2.104655 14 1 0 1.315730 0.768634 -1.313946 15 1 0 -0.534913 1.855788 -2.415667 16 1 0 -1.596989 0.404966 -2.104655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315568 0.000000 3 C 2.501273 1.510090 0.000000 4 C 3.547167 2.588935 1.578924 0.000000 5 C 3.598911 2.800775 2.588935 1.510090 0.000000 6 C 4.006547 3.598911 3.547167 2.501273 1.315568 7 H 3.993015 3.297096 2.180956 1.083103 2.124694 8 H 4.429866 3.305530 2.186809 1.084667 2.128540 9 H 3.236412 2.128540 1.084667 2.186809 3.305530 10 H 2.617458 2.124694 1.083103 2.180956 3.297096 11 H 3.848721 2.918549 3.002502 2.205851 1.076008 12 H 4.528691 4.231428 4.445879 3.483896 2.091293 13 H 4.244982 4.020774 3.773779 2.755944 2.092198 14 H 2.069754 1.076008 2.205851 3.002502 2.918549 15 H 1.073349 2.091293 3.483896 4.445879 4.231428 16 H 1.074746 2.092198 2.755944 3.773779 4.020774 6 7 8 9 10 6 C 0.000000 7 H 2.617458 0.000000 8 H 3.236412 1.744374 0.000000 9 H 4.429866 2.868030 2.283599 0.000000 10 H 3.993015 2.269557 2.868030 1.744374 0.000000 11 H 2.069754 3.059651 2.487196 3.491016 3.914794 12 H 1.073349 3.685786 4.131501 5.301145 4.954796 13 H 1.074746 2.434200 3.578352 4.734657 3.934285 14 H 3.848721 3.914794 3.491016 2.487196 3.059651 15 H 4.528691 4.954796 5.301145 4.131501 3.685786 16 H 4.244982 3.934285 4.734657 3.578352 2.434200 11 12 13 14 15 11 H 0.000000 12 H 2.412586 0.000000 13 H 3.039969 1.824724 0.000000 14 H 2.627892 4.303115 4.505887 0.000000 15 H 4.303115 4.831334 4.864792 2.412586 0.000000 16 H 4.505887 4.864792 4.209309 3.039969 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2382183 2.4551429 1.8992119 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 220.2237851594 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) = -231.682494538 A.U. after 10 cycles Convg = 0.2146D-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 1.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 6.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.48D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-15 1.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383577 -0.000431670 -0.000907046 2 6 -0.000275058 0.000279517 -0.000217907 3 6 -0.000151395 0.000166405 0.000004401 4 6 -0.000151396 0.000166404 -0.000004401 5 6 -0.000275058 0.000279517 0.000217907 6 6 0.000383577 -0.000431670 0.000907046 7 1 -0.000010096 0.000013826 -0.000000185 8 1 -0.000011915 0.000013080 -0.000003000 9 1 -0.000011915 0.000013080 0.000003000 10 1 -0.000010096 0.000013826 0.000000185 11 1 -0.000131492 0.000009953 -0.000020235 12 1 0.000033030 -0.000031889 0.000092979 13 1 0.000163351 -0.000019221 0.000117041 14 1 -0.000131492 0.000009953 0.000020235 15 1 0.000033030 -0.000031889 -0.000092978 16 1 0.000163351 -0.000019221 -0.000117041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907046 RMS 0.000248162 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 11.33438 # 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 -0.627772 0.862991 -2.027672 2 6 0 0.365905 0.269127 -1.402533 3 6 0 0.286915 -1.108585 -0.789244 4 6 0 0.286915 -1.108585 0.789244 5 6 0 0.365905 0.269127 1.402533 6 6 0 -0.627772 0.862991 2.027672 7 1 0 -0.616810 -1.595310 1.134939 8 1 0 1.124196 -1.701762 1.141131 9 1 0 1.124196 -1.701762 -1.141131 10 1 0 -0.616810 -1.595310 -1.134939 11 1 0 1.308498 0.778087 1.301643 12 1 0 -0.527860 1.847470 2.443488 13 1 0 -1.586272 0.391301 2.145250 14 1 0 1.308498 0.778087 -1.301643 15 1 0 -0.527860 1.847470 -2.443488 16 1 0 -1.586272 0.391301 -2.145250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315624 0.000000 3 C 2.501493 1.510117 0.000000 4 C 3.557918 2.590023 1.578488 0.000000 5 C 3.620273 2.805067 2.590023 1.510117 0.000000 6 C 4.055344 3.620273 3.557918 2.501493 1.315624 7 H 4.005680 3.298579 2.180849 1.083109 2.124491 8 H 4.437191 3.306000 2.186149 1.084768 2.127849 9 H 3.230063 2.127849 1.084768 2.186149 3.306000 10 H 2.615404 2.124491 1.083109 2.180849 3.298579 11 H 3.852361 2.908623 2.995825 2.205837 1.075965 12 H 4.579350 4.252277 4.455633 3.484055 2.091307 13 H 4.307493 4.051258 3.790745 2.756309 2.092260 14 H 2.069654 1.075965 2.205837 2.995825 2.908623 15 H 1.073351 2.091307 3.484055 4.455633 4.252277 16 H 1.074727 2.092260 2.756309 3.790745 4.051258 6 7 8 9 10 6 C 0.000000 7 H 2.615404 0.000000 8 H 3.230063 1.744268 0.000000 9 H 4.437191 2.867565 2.282262 0.000000 10 H 4.005680 2.269879 2.867565 1.744268 0.000000 11 H 2.069654 3.060656 2.491863 3.485794 3.908549 12 H 1.073351 3.684147 4.125829 5.308090 4.966466 13 H 1.074727 2.430475 3.568726 4.746351 3.955518 14 H 3.852361 3.908549 3.485794 2.491863 3.060656 15 H 4.579350 4.966466 5.308090 4.125829 3.684147 16 H 4.307493 3.955518 4.746351 3.568726 2.430475 11 12 13 14 15 11 H 0.000000 12 H 2.412385 0.000000 13 H 3.039896 1.824721 0.000000 14 H 2.603285 4.306018 4.517783 0.000000 15 H 4.306018 4.886975 4.929217 2.412385 0.000000 16 H 4.517783 4.929217 4.290500 3.039896 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2902931 2.4201045 1.8838561 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 219.9918106662 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) = -231.682638818 A.U. after 10 cycles Convg = 0.2078D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 1.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 6.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 3.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-15 1.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353893 -0.000387451 -0.000739019 2 6 -0.000263614 0.000255269 -0.000219551 3 6 -0.000130953 0.000145370 0.000001806 4 6 -0.000130953 0.000145370 -0.000001806 5 6 -0.000263614 0.000255269 0.000219551 6 6 0.000353893 -0.000387451 0.000739019 7 1 -0.000008308 0.000011441 -0.000000491 8 1 -0.000010061 0.000011728 -0.000002819 9 1 -0.000010061 0.000011728 0.000002819 10 1 -0.000008308 0.000011441 0.000000491 11 1 -0.000122510 0.000006297 -0.000009535 12 1 0.000030248 -0.000028910 0.000077218 13 1 0.000151306 -0.000013744 0.000090671 14 1 -0.000122510 0.000006297 0.000009535 15 1 0.000030248 -0.000028910 -0.000077218 16 1 0.000151306 -0.000013744 -0.000090671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739019 RMS 0.000213820 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 11.62509 # 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 -0.622133 0.856126 -2.051986 2 6 0 0.363463 0.272162 -1.404988 3 6 0 0.283385 -1.104336 -0.789042 4 6 0 0.283385 -1.104336 0.789042 5 6 0 0.363463 0.272162 1.404988 6 6 0 -0.622133 0.856126 2.051986 7 1 0 -0.620134 -1.591231 1.135060 8 1 0 1.120731 -1.697916 1.140402 9 1 0 1.120731 -1.697916 -1.140402 10 1 0 -0.620134 -1.591231 -1.135060 11 1 0 1.300897 0.787574 1.290207 12 1 0 -0.520642 1.838893 2.471457 13 1 0 -1.575118 0.377489 2.185146 14 1 0 1.300897 0.787574 -1.290207 15 1 0 -0.520642 1.838893 -2.471457 16 1 0 -1.575118 0.377489 -2.185146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315683 0.000000 3 C 2.501680 1.510148 0.000000 4 C 3.568588 2.591318 1.578085 0.000000 5 C 3.641852 2.809976 2.591318 1.510148 0.000000 6 C 4.103973 3.641852 3.568588 2.501680 1.315683 7 H 4.018311 3.300233 2.180730 1.083116 2.124278 8 H 4.444328 3.306610 2.185461 1.084868 2.127126 9 H 3.223615 2.127126 1.084868 2.185461 3.306610 10 H 2.613487 2.124278 1.083116 2.180730 3.300233 11 H 3.856553 2.899743 2.989638 2.205861 1.075922 12 H 4.630083 4.273537 4.465413 3.484189 2.091326 13 H 4.369275 4.081452 3.807314 2.756619 2.092328 14 H 2.069554 1.075922 2.205861 2.989638 2.899743 15 H 1.073353 2.091326 3.484189 4.465413 4.273537 16 H 1.074712 2.092328 2.756619 3.807314 4.081452 6 7 8 9 10 6 C 0.000000 7 H 2.613487 0.000000 8 H 3.223615 1.744140 0.000000 9 H 4.444328 2.867005 2.280803 0.000000 10 H 4.018311 2.270119 2.867005 1.744140 0.000000 11 H 2.069554 3.061559 2.496510 3.481089 3.902690 12 H 1.073353 3.682608 4.120052 5.314945 4.978213 13 H 1.074712 2.427042 3.558989 4.757539 3.976383 14 H 3.856553 3.902690 3.481089 2.496510 3.061559 15 H 4.630083 4.978213 5.314945 4.120052 3.682608 16 H 4.369275 3.976383 4.757539 3.558989 2.427042 11 12 13 14 15 11 H 0.000000 12 H 2.412183 0.000000 13 H 3.039827 1.824718 0.000000 14 H 2.580414 4.309686 4.529648 0.000000 15 H 4.309686 4.942915 4.993153 2.412183 0.000000 16 H 4.529648 4.993153 4.370292 3.039827 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3446238 2.3855730 1.8684739 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 219.7595503815 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) = -231.682758787 A.U. after 10 cycles Convg = 0.2022D-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 1.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 6.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.45D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-15 1.04D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323334 -0.000343970 -0.000577604 2 6 -0.000250805 0.000232618 -0.000216056 3 6 -0.000110812 0.000123144 -0.000000405 4 6 -0.000110812 0.000123144 0.000000405 5 6 -0.000250805 0.000232618 0.000216056 6 6 0.000323334 -0.000343970 0.000577604 7 1 -0.000006592 0.000009186 -0.000000716 8 1 -0.000008291 0.000010248 -0.000002574 9 1 -0.000008291 0.000010248 0.000002574 10 1 -0.000006592 0.000009186 0.000000716 11 1 -0.000114674 0.000002448 -0.000000450 12 1 0.000027281 -0.000025650 0.000061777 13 1 0.000140560 -0.000008024 0.000066262 14 1 -0.000114674 0.000002448 0.000000450 15 1 0.000027281 -0.000025650 -0.000061777 16 1 0.000140560 -0.000008024 -0.000066262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577604 RMS 0.000181489 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 11.91581 # 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 -0.616323 0.849119 -2.076199 2 6 0 0.360887 0.275221 -1.407704 3 6 0 0.279799 -1.099955 -0.788856 4 6 0 0.279799 -1.099955 0.788856 5 6 0 0.360887 0.275221 1.407704 6 6 0 -0.616323 0.849119 2.076199 7 1 0 -0.623468 -1.587139 1.135147 8 1 0 1.117247 -1.693924 1.139618 9 1 0 1.117247 -1.693924 -1.139618 10 1 0 -0.623468 -1.587139 -1.135147 11 1 0 1.292921 0.797132 1.279509 12 1 0 -0.513259 1.830076 2.499507 13 1 0 -1.563524 0.363501 2.224406 14 1 0 1.292921 0.797132 -1.279509 15 1 0 -0.513259 1.830076 -2.499507 16 1 0 -1.563524 0.363501 -2.224406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315745 0.000000 3 C 2.501834 1.510185 0.000000 4 C 3.579170 2.592790 1.577711 0.000000 5 C 3.663588 2.815408 2.592790 1.510185 0.000000 6 C 4.152398 3.663588 3.579170 2.501834 1.315745 7 H 4.030899 3.302034 2.180602 1.083125 2.124060 8 H 4.451271 3.307335 2.184749 1.084967 2.126378 9 H 3.217066 2.126378 1.084967 2.184749 3.307335 10 H 2.611701 2.124060 1.083125 2.180602 3.302034 11 H 3.861177 2.891745 2.983871 2.205922 1.075877 12 H 4.680810 4.295114 4.475192 3.484300 2.091348 13 H 4.430374 4.111371 3.823517 2.756872 2.092403 14 H 2.069452 1.075877 2.205922 2.983871 2.891745 15 H 1.073354 2.091348 3.484300 4.475192 4.295114 16 H 1.074699 2.092403 2.756872 3.823517 4.111371 6 7 8 9 10 6 C 0.000000 7 H 2.611701 0.000000 8 H 3.217066 1.743993 0.000000 9 H 4.451271 2.866365 2.279237 0.000000 10 H 4.030899 2.270293 2.866365 1.743993 0.000000 11 H 2.069452 3.062375 2.501157 3.476837 3.897160 12 H 1.073354 3.681166 4.114173 5.321687 4.990011 13 H 1.074699 2.423879 3.549125 4.768248 3.996911 14 H 3.861177 3.897160 3.476837 2.501157 3.062375 15 H 4.680810 4.990011 5.321687 4.114173 3.681166 16 H 4.430374 3.996911 4.768248 3.549125 2.423879 11 12 13 14 15 11 H 0.000000 12 H 2.411982 0.000000 13 H 3.039760 1.824713 0.000000 14 H 2.559017 4.313956 4.541446 0.000000 15 H 4.313956 4.999014 5.056604 2.411982 0.000000 16 H 4.541446 5.056604 4.448812 3.039760 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4012423 2.3516158 1.8531079 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 219.5278534727 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) = -231.682855414 A.U. after 10 cycles Convg = 0.1974D-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= 1.74D+01 1.80D+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 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 6.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.42D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-15 1.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291960 -0.000301073 -0.000422744 2 6 -0.000236846 0.000211197 -0.000208773 3 6 -0.000090871 0.000099996 -0.000002287 4 6 -0.000090871 0.000099996 0.000002287 5 6 -0.000236846 0.000211197 0.000208773 6 6 0.000291960 -0.000301073 0.000422744 7 1 -0.000004934 0.000007038 -0.000000883 8 1 -0.000006591 0.000008659 -0.000002278 9 1 -0.000006591 0.000008659 0.000002278 10 1 -0.000004934 0.000007038 0.000000883 11 1 -0.000107725 -0.000001595 0.000007398 12 1 0.000024163 -0.000022151 0.000046761 13 1 0.000130844 -0.000002071 0.000043512 14 1 -0.000107725 -0.000001595 -0.000007398 15 1 0.000024163 -0.000022151 -0.000046761 16 1 0.000130844 -0.000002071 -0.000043512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422744 RMS 0.000151559 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 12.20653 # 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 -0.610338 0.841969 -2.100295 2 6 0 0.358177 0.278313 -1.410642 3 6 0 0.276156 -1.095448 -0.788682 4 6 0 0.276156 -1.095448 0.788682 5 6 0 0.358177 0.278313 1.410642 6 6 0 -0.610338 0.841969 2.100295 7 1 0 -0.626816 -1.583035 1.135207 8 1 0 1.113741 -1.689789 1.138787 9 1 0 1.113741 -1.689789 -1.138787 10 1 0 -0.626816 -1.583035 -1.135207 11 1 0 1.284564 0.806789 1.269442 12 1 0 -0.505711 1.821035 2.527579 13 1 0 -1.551481 0.349314 2.263081 14 1 0 1.284564 0.806789 -1.269442 15 1 0 -0.505711 1.821035 -2.527579 16 1 0 -1.551481 0.349314 -2.263081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315808 0.000000 3 C 2.501956 1.510226 0.000000 4 C 3.589658 2.594412 1.577365 0.000000 5 C 3.685432 2.821285 2.594412 1.510226 0.000000 6 C 4.200590 3.685432 3.589658 2.501956 1.315808 7 H 4.043437 3.303964 2.180470 1.083133 2.123839 8 H 4.458014 3.308155 2.184016 1.085063 2.125607 9 H 3.210411 2.125607 1.085063 2.184016 3.308155 10 H 2.610040 2.123839 1.083133 2.180470 3.303964 11 H 3.866137 2.884498 2.978467 2.206019 1.075833 12 H 4.731463 4.316930 4.484951 3.484387 2.091373 13 H 4.490825 4.141024 3.839382 2.757072 2.092483 14 H 2.069350 1.075833 2.206019 2.978467 2.884498 15 H 1.073355 2.091373 3.484387 4.484951 4.316930 16 H 1.074689 2.092483 2.757072 3.839382 4.141024 6 7 8 9 10 6 C 0.000000 7 H 2.610040 0.000000 8 H 3.210411 1.743831 0.000000 9 H 4.458014 2.865655 2.277573 0.000000 10 H 4.043437 2.270414 2.865655 1.743831 0.000000 11 H 2.069350 3.063111 2.505823 3.472988 3.891910 12 H 1.073355 3.679818 4.108193 5.328297 5.001836 13 H 1.074689 2.420967 3.539122 4.778499 4.017131 14 H 3.866137 3.891910 3.472988 2.505823 3.063111 15 H 4.731463 5.001836 5.328297 4.108193 3.679818 16 H 4.490825 4.017131 4.778499 3.539122 2.420967 11 12 13 14 15 11 H 0.000000 12 H 2.411781 0.000000 13 H 3.039696 1.824707 0.000000 14 H 2.538884 4.318698 4.553147 0.000000 15 H 4.318698 5.055159 5.119573 2.411781 0.000000 16 H 4.553147 5.119573 4.526162 3.039696 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4601893 2.3182831 1.8377917 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 219.2973840728 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) = -231.682929590 A.U. after 10 cycles Convg = 0.1934D-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= 1.72D+01 1.79D+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= 4.31D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 6.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-10 3.40D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-15 1.02D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259778 -0.000258607 -0.000274248 2 6 -0.000221856 0.000190697 -0.000198715 3 6 -0.000071049 0.000076125 -0.000003888 4 6 -0.000071048 0.000076124 0.000003888 5 6 -0.000221856 0.000190697 0.000198715 6 6 0.000259778 -0.000258607 0.000274248 7 1 -0.000003323 0.000004984 -0.000001010 8 1 -0.000004948 0.000006973 -0.000001943 9 1 -0.000004948 0.000006973 0.000001943 10 1 -0.000003323 0.000004984 0.000001010 11 1 -0.000101441 -0.000005829 0.000014292 12 1 0.000020920 -0.000018450 0.000032226 13 1 0.000121919 0.000004107 0.000022178 14 1 -0.000101441 -0.000005829 -0.000014292 15 1 0.000020920 -0.000018450 -0.000032226 16 1 0.000121919 0.000004107 -0.000022178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274248 RMS 0.000124723 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 12.49725 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604175 0.834676 -2.124261 2 6 0 0.355333 0.281442 -1.413771 3 6 0 0.272453 -1.090825 -0.788521 4 6 0 0.272453 -1.090825 0.788521 5 6 0 0.355333 0.281442 1.413771 6 6 0 -0.604175 0.834676 2.124261 7 1 0 -0.630180 -1.578919 1.135245 8 1 0 1.110211 -1.685513 1.137911 9 1 0 1.110211 -1.685514 -1.137911 10 1 0 -0.630180 -1.578919 -1.135245 11 1 0 1.275815 0.816569 1.259920 12 1 0 -0.497996 1.811784 2.555628 13 1 0 -1.538980 0.334910 2.301215 14 1 0 1.275815 0.816569 -1.259920 15 1 0 -0.497996 1.811784 -2.555628 16 1 0 -1.538980 0.334910 -2.301215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 C 2.502045 1.510272 0.000000 4 C 3.600046 2.596165 1.577043 0.000000 5 C 3.707343 2.827541 2.596165 1.510272 0.000000 6 C 4.248523 3.707343 3.600046 2.502045 1.315873 7 H 4.055922 3.306004 2.180335 1.083143 2.123619 8 H 4.464555 3.309054 2.183263 1.085158 2.124819 9 H 3.203649 2.124819 1.085158 2.183263 3.309054 10 H 2.608500 2.123619 1.083143 2.180335 3.306004 11 H 3.871353 2.877893 2.973381 2.206151 1.075787 12 H 4.781985 4.338922 4.494671 3.484451 2.091401 13 H 4.550656 4.170420 3.854930 2.757218 2.092568 14 H 2.069246 1.075787 2.206151 2.973381 2.877893 15 H 1.073355 2.091401 3.484451 4.494671 4.338922 16 H 1.074681 2.092568 2.757218 3.854930 4.170420 6 7 8 9 10 6 C 0.000000 7 H 2.608500 0.000000 8 H 3.203649 1.743654 0.000000 9 H 4.464555 2.864885 2.275823 0.000000 10 H 4.055922 2.270490 2.864885 1.743654 0.000000 11 H 2.069246 3.063776 2.510523 3.469501 3.886900 12 H 1.073355 3.678563 4.102114 5.334759 5.013670 13 H 1.074681 2.418294 3.528966 4.788311 4.037068 14 H 3.871353 3.886900 3.469501 2.510523 3.063776 15 H 4.781985 5.013670 5.334759 4.102114 3.678563 16 H 4.550656 4.037068 4.788311 3.528966 2.418294 11 12 13 14 15 11 H 0.000000 12 H 2.411580 0.000000 13 H 3.039632 1.824701 0.000000 14 H 2.519839 4.323802 4.564729 0.000000 15 H 4.323802 5.111256 5.182059 2.411580 0.000000 16 H 4.564729 5.182059 4.602431 3.039632 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5215128 2.2856116 1.8225520 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 219.0686613561 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) = -231.682982133 A.U. after 10 cycles Convg = 0.1903D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 1.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.36D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-15 1.01D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226768 -0.000216437 -0.000131846 2 6 -0.000205903 0.000170881 -0.000186639 3 6 -0.000051276 0.000051674 -0.000005250 4 6 -0.000051276 0.000051674 0.000005250 5 6 -0.000205903 0.000170881 0.000186639 6 6 0.000226768 -0.000216437 0.000131846 7 1 -0.000001751 0.000003012 -0.000001108 8 1 -0.000003355 0.000005201 -0.000001576 9 1 -0.000003355 0.000005201 0.000001576 10 1 -0.000001751 0.000003012 0.000001108 11 1 -0.000095649 -0.000010255 0.000020446 12 1 0.000017569 -0.000014580 0.000018202 13 1 0.000113597 0.000010504 0.000002058 14 1 -0.000095649 -0.000010254 -0.000020446 15 1 0.000017569 -0.000014580 -0.000018202 16 1 0.000113597 0.000010504 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226768 RMS 0.000102267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 12.78798 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001444 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29072 3 -0.00422 0.58135 4 -0.00884 0.87197 5 -0.01441 1.16259 6 -0.02044 1.45319 7 -0.02657 1.74380 8 -0.03256 2.03442 9 -0.03820 2.32502 10 -0.04334 2.61559 11 -0.04789 2.90606 12 -0.05182 3.19641 13 -0.05519 3.48669 14 -0.05808 3.77703 15 -0.06059 4.06750 16 -0.06280 4.35809 17 -0.06473 4.64873 18 -0.06643 4.93940 19 -0.06792 5.23009 20 -0.06923 5.52077 21 -0.07039 5.81145 22 -0.07141 6.10211 23 -0.07231 6.39276 24 -0.07312 6.68339 25 -0.07384 6.97403 26 -0.07450 7.26467 27 -0.07511 7.55532 28 -0.07567 7.84600 29 -0.07619 8.13669 30 -0.07667 8.42739 31 -0.07712 8.71809 32 -0.07753 9.00879 33 -0.07791 9.29949 34 -0.07825 9.59019 35 -0.07857 9.88088 36 -0.07885 10.17158 37 -0.07910 10.46227 38 -0.07933 10.75297 39 -0.07952 11.04368 40 -0.07969 11.33438 41 -0.07984 11.62509 42 -0.07996 11.91581 43 -0.08005 12.20653 44 -0.08013 12.49725 45 -0.08018 12.78798 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604175 0.834676 -2.124261 2 6 0 0.355333 0.281442 -1.413771 3 6 0 0.272453 -1.090825 -0.788521 4 6 0 0.272453 -1.090825 0.788521 5 6 0 0.355333 0.281442 1.413771 6 6 0 -0.604175 0.834676 2.124261 7 1 0 -0.630180 -1.578919 1.135245 8 1 0 1.110211 -1.685513 1.137911 9 1 0 1.110211 -1.685514 -1.137911 10 1 0 -0.630180 -1.578919 -1.135245 11 1 0 1.275815 0.816569 1.259920 12 1 0 -0.497996 1.811784 2.555628 13 1 0 -1.538980 0.334910 2.301215 14 1 0 1.275815 0.816569 -1.259920 15 1 0 -0.497996 1.811784 -2.555628 16 1 0 -1.538980 0.334910 -2.301215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 C 2.502045 1.510272 0.000000 4 C 3.600046 2.596165 1.577043 0.000000 5 C 3.707343 2.827541 2.596165 1.510272 0.000000 6 C 4.248523 3.707343 3.600046 2.502045 1.315873 7 H 4.055922 3.306004 2.180335 1.083143 2.123619 8 H 4.464555 3.309054 2.183263 1.085158 2.124819 9 H 3.203649 2.124819 1.085158 2.183263 3.309054 10 H 2.608500 2.123619 1.083143 2.180335 3.306004 11 H 3.871353 2.877893 2.973381 2.206151 1.075787 12 H 4.781985 4.338922 4.494671 3.484451 2.091401 13 H 4.550656 4.170420 3.854930 2.757218 2.092568 14 H 2.069246 1.075787 2.206151 2.973381 2.877893 15 H 1.073355 2.091401 3.484451 4.494671 4.338922 16 H 1.074681 2.092568 2.757218 3.854930 4.170420 6 7 8 9 10 6 C 0.000000 7 H 2.608500 0.000000 8 H 3.203649 1.743654 0.000000 9 H 4.464555 2.864885 2.275823 0.000000 10 H 4.055922 2.270490 2.864885 1.743654 0.000000 11 H 2.069246 3.063776 2.510523 3.469501 3.886900 12 H 1.073355 3.678563 4.102114 5.334759 5.013670 13 H 1.074681 2.418294 3.528966 4.788311 4.037068 14 H 3.871353 3.886900 3.469501 2.510523 3.063776 15 H 4.781985 5.013670 5.334759 4.102114 3.678563 16 H 4.550656 4.037068 4.788311 3.528966 2.418294 11 12 13 14 15 11 H 0.000000 12 H 2.411580 0.000000 13 H 3.039632 1.824701 0.000000 14 H 2.519839 4.323802 4.564729 0.000000 15 H 4.323802 5.111256 5.182059 2.411580 0.000000 16 H 4.564729 5.182059 4.602431 3.039632 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5215128 2.2856116 1.8225520 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77396 -0.73352 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58395 -0.56072 -0.52345 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31032 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84213 0.92866 0.94563 Alpha virt. eigenvalues -- 0.95153 0.97932 1.01068 1.02257 1.08171 Alpha virt. eigenvalues -- 1.08317 1.09247 1.10227 1.12332 1.13233 Alpha virt. eigenvalues -- 1.17164 1.20485 1.26891 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35833 1.37640 1.40094 1.41731 Alpha virt. eigenvalues -- 1.42641 1.46247 1.59531 1.69068 1.69491 Alpha virt. eigenvalues -- 1.76720 1.92577 1.95784 2.14928 2.25486 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187933 0.548943 -0.080674 0.001235 0.000078 -0.000279 2 C 0.548943 5.266296 0.273397 -0.066229 -0.016508 0.000078 3 C -0.080674 0.273397 5.449930 0.219591 -0.066229 0.001235 4 C 0.001235 -0.066229 0.219591 5.449930 0.273397 -0.080674 5 C 0.000078 -0.016508 -0.066229 0.273397 5.266296 0.548943 6 C -0.000279 0.000078 0.001235 -0.080674 0.548943 5.187933 7 H 0.000000 0.002677 -0.038855 0.394155 -0.051180 0.001107 8 H -0.000032 0.002763 -0.044979 0.387062 -0.049896 0.001225 9 H 0.001225 -0.049896 0.387062 -0.044979 0.002763 -0.000032 10 H 0.001107 -0.051180 0.394155 -0.038855 0.002677 0.000000 11 H -0.000010 0.000221 0.000130 -0.040296 0.399455 -0.040924 12 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395933 13 H -0.000009 0.000029 0.000013 -0.001809 -0.055099 0.400191 14 H -0.040924 0.399455 -0.040296 0.000130 0.000221 -0.000010 15 H 0.395933 -0.051075 0.002687 -0.000069 0.000017 0.000007 16 H 0.400191 -0.055099 -0.001809 0.000013 0.000029 -0.000009 7 8 9 10 11 12 1 C 0.000000 -0.000032 0.001225 0.001107 -0.000010 0.000007 2 C 0.002677 0.002763 -0.049896 -0.051180 0.000221 0.000017 3 C -0.038855 -0.044979 0.387062 0.394155 0.000130 -0.000069 4 C 0.394155 0.387062 -0.044979 -0.038855 -0.040296 0.002687 5 C -0.051180 -0.049896 0.002763 0.002677 0.399455 -0.051075 6 C 0.001107 0.001225 -0.000032 0.000000 -0.040924 0.395933 7 H 0.491358 -0.024084 0.001904 -0.004466 0.002234 0.000066 8 H -0.024084 0.508367 -0.003545 0.001904 -0.000747 -0.000067 9 H 0.001904 -0.003545 0.508367 -0.024084 0.000056 0.000001 10 H -0.004466 0.001904 -0.024084 0.491358 -0.000009 0.000001 11 H 0.002234 -0.000747 0.000056 -0.000009 0.460226 -0.002069 12 H 0.000066 -0.000067 0.000001 0.000001 -0.002069 0.468127 13 H 0.002441 0.000063 -0.000001 -0.000005 0.002321 -0.021811 14 H -0.000009 0.000056 -0.000747 0.002234 0.000981 -0.000002 15 H 0.000001 0.000001 -0.000067 0.000066 -0.000002 0.000000 16 H -0.000005 -0.000001 0.000063 0.002441 0.000001 0.000000 13 14 15 16 1 C -0.000009 -0.040924 0.395933 0.400191 2 C 0.000029 0.399455 -0.051075 -0.055099 3 C 0.000013 -0.040296 0.002687 -0.001809 4 C -0.001809 0.000130 -0.000069 0.000013 5 C -0.055099 0.000221 0.000017 0.000029 6 C 0.400191 -0.000010 0.000007 -0.000009 7 H 0.002441 -0.000009 0.000001 -0.000005 8 H 0.000063 0.000056 0.000001 -0.000001 9 H -0.000001 -0.000747 -0.000067 0.000063 10 H -0.000005 0.002234 0.000066 0.002441 11 H 0.002321 0.000981 -0.000002 0.000001 12 H -0.021811 -0.000002 0.000000 0.000000 13 H 0.471028 0.000001 0.000000 0.000000 14 H 0.000001 0.460226 -0.002069 0.002321 15 H 0.000000 -0.002069 0.468127 -0.021811 16 H 0.000000 0.002321 -0.021811 0.471028 Mulliken atomic charges: 1 1 C -0.414724 2 C -0.203889 3 C -0.455290 4 C -0.455290 5 C -0.203889 6 C -0.414724 7 H 0.222658 8 H 0.221911 9 H 0.221911 10 H 0.222658 11 H 0.218432 12 H 0.208256 13 H 0.202646 14 H 0.218432 15 H 0.208256 16 H 0.202646 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 2 C 0.014542 3 C -0.010720 4 C -0.010720 5 C 0.014542 6 C -0.003822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131269 2 C 0.011983 3 C 0.102371 4 C 0.102371 5 C 0.011983 6 C -0.131269 7 H -0.029461 8 H -0.038421 9 H -0.038421 10 H -0.029461 11 H 0.017838 12 H 0.032295 13 H 0.034663 14 H 0.017838 15 H 0.032295 16 H 0.034663 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064311 2 C 0.029822 3 C 0.034489 4 C 0.034489 5 C 0.029822 6 C -0.064311 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): = 723.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2032 Y= -0.2925 Z= 0.0000 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9211 YY= -37.6419 ZZ= -41.7781 XY= 0.9250 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8593 YY= 1.1384 ZZ= -2.9977 XY= 0.9250 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5828 YYY= 2.4712 ZZZ= 0.0000 XYY= 1.4404 XXY= -0.8281 XXZ= 0.0000 XZZ= -6.1492 YZZ= 5.5722 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.7169 YYYY= -239.5519 ZZZZ= -685.3719 XXXY= 30.5487 XXXZ= 0.0000 YYYX= 28.1381 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.8992 XXZZ= -118.5502 YYZZ= -132.2893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.7089 N-N= 2.190686613561D+02 E-N=-9.764030571502D+02 KE= 2.312657814608D+02 Exact polarizability: 57.413 -6.028 55.615 0.000 0.000 55.034 Approx polarizability: 54.413 -4.836 46.273 0.000 0.000 39.916 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226768 -0.000216437 -0.000131846 2 6 -0.000205903 0.000170881 -0.000186639 3 6 -0.000051276 0.000051674 -0.000005250 4 6 -0.000051276 0.000051674 0.000005250 5 6 -0.000205903 0.000170881 0.000186639 6 6 0.000226768 -0.000216437 0.000131846 7 1 -0.000001751 0.000003012 -0.000001108 8 1 -0.000003355 0.000005201 -0.000001576 9 1 -0.000003355 0.000005201 0.000001576 10 1 -0.000001751 0.000003012 0.000001108 11 1 -0.000095649 -0.000010255 0.000020446 12 1 0.000017569 -0.000014580 0.000018202 13 1 0.000113597 0.000010504 0.000002058 14 1 -0.000095649 -0.000010254 -0.000020446 15 1 0.000017569 -0.000014580 -0.000018202 16 1 0.000113597 0.000010504 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226768 RMS 0.000102267 This type of calculation cannot be archived. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 9 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 15:50:42 2013.