Entering Link 1 = C:\G09W\l1.exe PID= 3648. 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 04-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=250MB %NoSave %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\dielsalder2_ts4_IRC .chk -------------------------------------------------------------------- # irc=(maxpoints=100,calcall) rhf/3-21g scrf=check geom=connectivity -------------------------------------------------------------------- 1/10=4,14=-1,18=10,38=1,40=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=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=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.42783 -1.41256 0.49392 H -0.12405 -1.04428 1.4524 H -0.35679 -2.47847 0.38041 C -1.29368 -0.69726 -0.29069 H -1.82907 -1.2062 -1.07097 C -1.29379 0.69724 -0.2906 C -0.42801 1.41251 0.49418 H -0.35715 2.47848 0.38121 H -1.82919 1.2062 -1.07084 H -0.12343 1.04343 1.45216 C 1.5297 0.68802 -0.23057 C 1.52973 -0.68787 -0.23011 H 1.42373 1.22264 -1.15231 H 2.0376 1.2213 0.55085 H 2.03782 -1.22044 0.55168 H 1.42379 -1.2231 -1.15145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 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 -0.427834 -1.412556 0.493919 2 1 0 -0.124045 -1.044280 1.452401 3 1 0 -0.356787 -2.478474 0.380412 4 6 0 -1.293680 -0.697261 -0.290689 5 1 0 -1.829070 -1.206198 -1.070966 6 6 0 -1.293786 0.697240 -0.290599 7 6 0 -0.428012 1.412505 0.494184 8 1 0 -0.357153 2.478483 0.381213 9 1 0 -1.829189 1.206200 -1.070844 10 1 0 -0.123427 1.043429 1.452160 11 6 0 1.529702 0.688020 -0.230568 12 6 0 1.529731 -0.687874 -0.230106 13 1 0 1.423732 1.222643 -1.152308 14 1 0 2.037597 1.221299 0.550854 15 1 0 2.037822 -1.220443 0.551677 16 1 0 1.423793 -1.223100 -1.151447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070795 0.000000 3 H 1.074296 1.805614 0.000000 4 C 1.370017 2.127635 2.121524 0.000000 5 H 2.110666 3.049706 2.427509 1.074473 0.000000 6 C 2.411759 2.727496 3.378370 1.394501 2.125695 7 C 2.825061 2.654500 3.893294 2.411746 3.357121 8 H 3.893313 3.689396 4.956957 3.378444 4.225191 9 H 3.357106 3.786679 4.225037 2.125694 2.412398 10 H 2.653818 2.087709 3.688753 2.727089 3.786318 11 C 2.961292 2.927136 3.736151 3.145489 3.946604 12 C 2.209397 2.385965 2.671691 2.824077 3.501035 13 H 3.616992 3.784054 4.383805 3.436968 4.060370 14 H 3.608155 3.258578 4.410266 3.935286 4.845013 15 H 2.473803 2.348618 2.710374 3.475947 4.193570 16 H 2.484280 3.034436 2.663273 2.898633 3.253902 6 7 8 9 10 6 C 0.000000 7 C 1.370056 0.000000 8 H 2.121660 1.074287 0.000000 9 H 1.074467 2.110728 2.427769 0.000000 10 H 2.127627 1.070844 1.805806 3.049864 0.000000 11 C 2.824141 2.209703 2.672126 3.500960 2.385524 12 C 3.145544 2.961241 3.736289 3.946733 2.925809 13 H 2.898878 2.485144 2.664652 3.253982 3.034645 14 H 3.475744 2.473661 2.710003 4.193109 2.348194 15 H 3.935295 3.607777 4.409877 4.845095 3.256836 16 H 3.437150 3.617139 4.384351 4.060774 3.782831 11 12 13 14 15 11 C 0.000000 12 C 1.375894 0.000000 13 H 1.070820 2.124092 0.000000 14 H 1.073762 2.124328 1.810412 0.000000 15 H 2.124223 1.073765 3.041273 2.441742 0.000000 16 H 2.124056 1.070775 2.445743 3.041327 1.810434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4451886 3.6241276 2.3545401 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 227.5520400844 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) = -231.603208503 A.U. after 12 cycles Convg = 0.6909D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D+01 3.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-09 6.55D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 3.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.59D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15596 Alpha occ. eigenvalues -- -11.15555 -1.09750 -1.01489 -0.97892 -0.84875 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67579 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14240 0.17295 0.26625 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33397 0.33553 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44669 0.49572 0.53394 Alpha virt. eigenvalues -- 0.60224 0.66363 0.83946 0.88186 0.92842 Alpha virt. eigenvalues -- 0.97470 1.00368 1.00716 1.02724 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10664 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20794 1.30189 1.31987 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39956 1.42613 1.44076 Alpha virt. eigenvalues -- 1.47228 1.52607 1.57273 1.63118 1.67555 Alpha virt. eigenvalues -- 1.78621 1.88041 1.92906 2.21314 2.29893 Alpha virt. eigenvalues -- 2.77294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308044 0.400306 0.391032 0.464800 -0.039000 -0.101925 2 H 0.400306 0.464885 -0.024177 -0.053651 0.001904 0.000358 3 H 0.391032 -0.024177 0.470347 -0.046114 -0.002548 0.003348 4 C 0.464800 -0.053651 -0.046114 5.237750 0.406087 0.426769 5 H -0.039000 0.001904 -0.002548 0.406087 0.451186 -0.038919 6 C -0.101925 0.000358 0.003348 0.426769 -0.038919 5.237737 7 C -0.029675 -0.000047 0.000194 -0.101917 0.002419 0.464800 8 H 0.000194 -0.000035 -0.000001 0.003347 -0.000044 -0.046099 9 H 0.002419 0.000042 -0.000044 -0.038911 -0.001633 0.406078 10 H -0.000046 0.004265 -0.000035 0.000361 0.000042 -0.053661 11 C -0.016151 -0.004671 0.000407 -0.023502 -0.000030 -0.028676 12 C 0.057174 -0.018143 -0.005138 -0.028715 0.000680 -0.023485 13 H 0.000841 0.000012 -0.000011 0.000717 0.000006 -0.003434 14 H 0.001089 0.000160 -0.000009 0.000116 0.000001 0.000491 15 H -0.010767 -0.001609 -0.000034 0.000491 -0.000007 0.000116 16 H -0.010081 0.000590 -0.000223 -0.003438 0.000067 0.000718 7 8 9 10 11 12 1 C -0.029675 0.000194 0.002419 -0.000046 -0.016151 0.057174 2 H -0.000047 -0.000035 0.000042 0.004265 -0.004671 -0.018143 3 H 0.000194 -0.000001 -0.000044 -0.000035 0.000407 -0.005138 4 C -0.101917 0.003347 -0.038911 0.000361 -0.023502 -0.028715 5 H 0.002419 -0.000044 -0.001633 0.000042 -0.000030 0.000680 6 C 0.464800 -0.046099 0.406078 -0.053661 -0.028676 -0.023485 7 C 5.307946 0.391033 -0.038990 0.400321 0.057177 -0.016152 8 H 0.391033 0.470281 -0.002543 -0.024155 -0.005129 0.000407 9 H -0.038990 -0.002543 0.451169 0.001903 0.000678 -0.000029 10 H 0.400321 -0.024155 0.001903 0.464871 -0.018155 -0.004680 11 C 0.057177 -0.005129 0.000678 -0.018155 5.343524 0.439436 12 C -0.016152 0.000407 -0.000029 -0.004680 0.439436 5.343602 13 H -0.010049 -0.000222 0.000067 0.000590 0.396622 -0.046158 14 H -0.010772 -0.000034 -0.000006 -0.001611 0.392400 -0.049489 15 H 0.001089 -0.000009 0.000001 0.000160 -0.049501 0.392400 16 H 0.000842 -0.000011 0.000006 0.000012 -0.046155 0.396634 13 14 15 16 1 C 0.000841 0.001089 -0.010767 -0.010081 2 H 0.000012 0.000160 -0.001609 0.000590 3 H -0.000011 -0.000009 -0.000034 -0.000223 4 C 0.000717 0.000116 0.000491 -0.003438 5 H 0.000006 0.000001 -0.000007 0.000067 6 C -0.003434 0.000491 0.000116 0.000718 7 C -0.010049 -0.010772 0.001089 0.000842 8 H -0.000222 -0.000034 -0.000009 -0.000011 9 H 0.000067 -0.000006 0.000001 0.000006 10 H 0.000590 -0.001611 0.000160 0.000012 11 C 0.396622 0.392400 -0.049501 -0.046155 12 C -0.046158 -0.049489 0.392400 0.396634 13 H 0.461745 -0.024573 0.002164 -0.002518 14 H -0.024573 0.478572 -0.002413 0.002163 15 H 0.002164 -0.002413 0.478579 -0.024567 16 H -0.002518 0.002163 -0.024567 0.461719 Mulliken atomic charges: 1 1 C -0.418254 2 H 0.229813 3 H 0.213004 4 C -0.244191 5 H 0.219789 6 C -0.244216 7 C -0.418220 8 H 0.213019 9 H 0.219793 10 H 0.229818 11 C -0.438276 12 C -0.438345 13 H 0.224199 14 H 0.213916 15 H 0.213907 16 H 0.224242 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024563 4 C -0.024401 6 C -0.024423 7 C 0.024617 11 C -0.000161 12 C -0.000196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.065902 2 H 0.012546 3 H 0.016370 4 C -0.109262 5 H 0.029480 6 C -0.109117 7 C 0.065705 8 H 0.016439 9 H 0.029490 10 H 0.012544 11 C -0.047996 12 C -0.048169 13 H 0.009074 14 H 0.023930 15 H 0.023926 16 H 0.009138 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094819 2 H 0.000000 3 H 0.000000 4 C -0.079782 5 H 0.000000 6 C -0.079627 7 C 0.094688 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.014992 12 C -0.015105 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): = 597.2454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5719 Y= 0.0001 Z= 0.0645 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4386 YY= -35.8790 ZZ= -37.4485 XY= 0.0000 XZ= 3.1312 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7097 ZZ= 1.1402 XY= 0.0000 XZ= 3.1312 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5942 YYY= 0.0031 ZZZ= 0.4233 XYY= 1.5822 XXY= 0.0021 XXZ= -2.4908 XZZ= 1.1416 YZZ= -0.0019 YYZ= -1.1551 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1573 YYYY= -301.8727 ZZZZ= -99.5547 XXXY= 0.0016 XXXZ= 20.6205 YYYX= -0.0036 YYYZ= 0.0093 ZZZX= 4.3646 ZZZY= -0.0079 XXYY= -119.1893 XXZZ= -80.2027 YYZZ= -69.6726 XXYZ= -0.0017 YYXZ= 5.4949 ZZXY= 0.0019 N-N= 2.275520400844D+02 E-N=-9.934042272195D+02 KE= 2.311837458849D+02 Exact polarizability: 65.866 0.000 73.839 7.844 0.001 45.333 Approx polarizability: 63.462 0.001 72.915 9.114 0.001 42.213 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 -0.000028131 -0.000009276 0.000024223 2 1 0.000033079 0.000013814 -0.000013079 3 1 0.000005606 0.000001489 0.000002248 4 6 -0.000013427 0.000059332 -0.000017571 5 1 0.000008924 0.000005096 -0.000008373 6 6 0.000025332 -0.000028210 0.000029097 7 6 -0.000005440 -0.000082320 -0.000005337 8 1 0.000007594 -0.000004270 0.000003887 9 1 -0.000009141 0.000002728 0.000006323 10 1 -0.000018564 0.000045096 -0.000030803 11 6 -0.000019752 0.000008973 -0.000009032 12 6 -0.000006938 0.000017216 0.000015083 13 1 -0.000006462 0.000001398 0.000021545 14 1 0.000010702 -0.000010238 -0.000003709 15 1 -0.000007586 -0.000009081 -0.000003202 16 1 0.000024203 -0.000011747 -0.000011300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082320 RMS 0.000021736 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 0.2647 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 -0.417589 -1.417326 0.501977 2 1 0 -0.083615 -1.040236 1.446614 3 1 0 -0.334928 -2.481721 0.385315 4 6 0 -1.264637 -0.702675 -0.284555 5 1 0 -1.794735 -1.206381 -1.071891 6 6 0 -1.264746 0.702645 -0.284461 7 6 0 -0.417762 1.417257 0.502246 8 1 0 -0.335287 2.481715 0.386106 9 1 0 -1.794868 1.206378 -1.071756 10 1 0 -0.083021 1.039400 1.446364 11 6 0 1.574584 0.680681 -0.232562 12 6 0 1.574618 -0.680543 -0.232099 13 1 0 1.441221 1.223910 -1.145620 14 1 0 2.055022 1.223480 0.559740 15 1 0 2.055256 -1.222624 0.560576 16 1 0 1.441265 -1.224386 -1.144741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070549 0.000000 3 H 1.073955 1.807593 0.000000 4 C 1.358988 2.122665 2.116150 0.000000 5 H 2.101924 3.049328 2.425072 1.074533 0.000000 6 C 2.414629 2.725679 3.384279 1.405319 2.131974 7 C 2.834583 2.653819 3.901610 2.414615 3.355211 8 H 3.901630 3.686754 4.963436 3.384349 4.225848 9 H 3.355197 3.783893 4.225701 2.131973 2.412759 10 H 2.653169 2.079637 3.686133 2.725275 3.783531 11 C 2.984951 2.920755 3.745503 3.158726 3.951934 12 C 2.247355 2.386879 2.696629 2.839826 3.512021 13 H 3.625725 3.764460 4.385222 3.431447 4.047612 14 H 3.618149 3.238013 4.412573 3.929764 4.836019 15 H 2.481191 2.322304 2.707217 3.465009 4.181823 16 H 2.490832 3.012356 2.660230 2.886868 3.236870 6 7 8 9 10 6 C 0.000000 7 C 1.359029 0.000000 8 H 2.116281 1.073947 0.000000 9 H 1.074527 2.101993 2.425329 0.000000 10 H 2.122648 1.070600 1.807776 3.049463 0.000000 11 C 2.839889 2.247649 2.697050 3.511952 2.386446 12 C 3.158787 2.984896 3.745636 3.952079 2.919453 13 H 2.887139 2.491719 2.661624 3.236979 3.012597 14 H 3.464795 2.481031 2.706822 4.181354 2.321899 15 H 3.929779 3.617760 4.412172 4.836115 3.236294 16 H 3.431621 3.625855 4.385752 4.048023 3.763243 11 12 13 14 15 11 C 0.000000 12 C 1.361224 0.000000 13 H 1.070775 2.116426 0.000000 14 H 1.073869 2.117334 1.812459 0.000000 15 H 2.117235 1.073871 3.045271 2.446104 0.000000 16 H 2.116395 1.070731 2.448296 3.045325 1.812484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4308401 3.5865488 2.3361682 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 227.2805701330 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) = -231.604001498 A.U. after 11 cycles Convg = 0.4527D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D+01 3.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-09 6.52D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 3.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.85D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 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 -0.008341853 -0.002775567 0.002906285 2 1 0.000331328 -0.000004492 -0.000726240 3 1 -0.000353278 -0.000133411 0.000080487 4 6 0.000125614 -0.002270792 0.000611245 5 1 0.000233698 0.000011708 -0.000145575 6 6 0.000163019 0.002303208 0.000659975 7 6 -0.008315576 0.002680408 0.002877603 8 1 -0.000350965 0.000130396 0.000081690 9 1 0.000215082 -0.000003588 -0.000130493 10 1 0.000278628 0.000064361 -0.000743272 11 6 0.008803810 -0.002054029 -0.003020037 12 6 0.008819346 0.002081088 -0.002994642 13 1 -0.000342115 -0.000145820 0.000326271 14 1 -0.000468202 -0.000130254 -0.000039583 15 1 -0.000486276 0.000111241 -0.000038475 16 1 -0.000312261 0.000135541 0.000294760 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819346 RMS 0.002762216 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 0.26460 # 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 -0.435140 -1.422968 0.506941 2 1 0 -0.073465 -1.037833 1.437219 3 1 0 -0.344146 -2.486068 0.387728 4 6 0 -1.264156 -0.707574 -0.282985 5 1 0 -1.790117 -1.206601 -1.076005 6 6 0 -1.264253 0.707548 -0.282845 7 6 0 -0.435258 1.422856 0.507172 8 1 0 -0.344458 2.486010 0.388286 9 1 0 -1.790383 1.206677 -1.075686 10 1 0 -0.073333 1.037485 1.437230 11 6 0 1.592451 0.675002 -0.238639 12 6 0 1.592543 -0.674862 -0.238226 13 1 0 1.433094 1.224532 -1.143277 14 1 0 2.047530 1.224830 0.563286 15 1 0 2.047630 -1.224108 0.564103 16 1 0 1.433492 -1.224960 -1.142562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069838 0.000000 3 H 1.073626 1.808890 0.000000 4 C 1.350200 2.117998 2.111709 0.000000 5 H 2.094874 3.048224 2.422887 1.074497 0.000000 6 C 2.418737 2.724509 3.390493 1.415121 2.137662 7 C 2.845824 2.655348 3.911810 2.418709 3.355017 8 H 3.911829 3.686619 4.972078 3.390491 4.227228 9 H 3.355060 3.781576 4.227238 2.137673 2.413278 10 H 2.655215 2.075318 3.686491 2.724414 3.781484 11 C 3.011393 2.918489 3.759668 3.173907 3.960224 12 C 2.286140 2.390491 2.724527 2.857237 3.525196 13 H 3.636313 3.747929 4.389887 3.427578 4.037824 14 H 3.630105 3.222115 4.418337 3.926529 4.829769 15 H 2.491376 2.301320 2.710026 3.457209 4.173555 16 H 2.500371 2.993527 2.663114 2.878171 3.224348 6 7 8 9 10 6 C 0.000000 7 C 1.350195 0.000000 8 H 2.111722 1.073627 0.000000 9 H 1.074495 2.094883 2.422933 0.000000 10 H 2.117973 1.069817 1.808872 3.048218 0.000000 11 C 2.857231 2.286290 2.724775 3.525179 2.390557 12 C 3.174009 3.011315 3.759735 3.960520 2.917949 13 H 2.878072 2.500811 2.663964 3.224235 2.993881 14 H 3.457084 2.491305 2.709761 4.173264 2.301507 15 H 3.926472 3.629655 4.417915 4.829903 3.221123 16 H 3.428050 3.636589 4.390433 4.038651 3.747600 11 12 13 14 15 11 C 0.000000 12 C 1.349864 0.000000 13 H 1.070396 2.110033 0.000000 14 H 1.073542 2.111461 1.813805 0.000000 15 H 2.111445 1.073549 3.047727 2.448939 0.000000 16 H 2.110024 1.070387 2.449492 3.047693 1.813800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4112275 3.5440637 2.3147532 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 226.8796083366 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) = -231.606019652 A.U. after 11 cycles Convg = 0.3749D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D+01 3.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-01 1.88D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.41D-06. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.50D-08. Inverted reduced A of dimension 323 with in-core refinement. Isotropic polarizability for W= 0.000000 59.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013642092 -0.004756762 0.004560580 2 1 0.000462445 -0.000006445 -0.000839636 3 1 -0.000716308 -0.000306815 0.000197286 4 6 0.000011889 -0.003486568 0.000916731 5 1 0.000275523 -0.000003954 -0.000233547 6 6 0.000012414 0.003480221 0.000923523 7 6 -0.013635583 0.004764570 0.004548680 8 1 -0.000714704 0.000306019 0.000193204 9 1 0.000276260 0.000004444 -0.000234281 10 1 0.000466316 0.000004334 -0.000826374 11 6 0.014526350 -0.003338290 -0.004936502 12 6 0.014547694 0.003339666 -0.004943499 13 1 -0.000424996 -0.000119473 0.000301846 14 1 -0.000510680 -0.000060434 0.000040552 15 1 -0.000508837 0.000061827 0.000035395 16 1 -0.000425691 0.000117658 0.000296044 ------------------------------------------------------------------- Cartesian Forces: Max 0.014547694 RMS 0.004525478 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 0.52913 # 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 -0.452506 -1.429089 0.512345 2 1 0 -0.065870 -1.036994 1.428938 3 1 0 -0.355929 -2.491231 0.391172 4 6 0 -1.264182 -0.711956 -0.281809 5 1 0 -1.786810 -1.206791 -1.079614 6 6 0 -1.264277 0.711926 -0.281664 7 6 0 -0.452616 1.428979 0.512575 8 1 0 -0.356224 2.491171 0.391696 9 1 0 -1.787064 1.206867 -1.079298 10 1 0 -0.065738 1.036673 1.428973 11 6 0 1.610802 0.670412 -0.244843 12 6 0 1.610912 -0.670271 -0.244442 13 1 0 1.427350 1.224735 -1.141653 14 1 0 2.042540 1.225914 0.565715 15 1 0 2.042680 -1.225193 0.566498 16 1 0 1.427740 -1.225157 -1.140959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069284 0.000000 3 H 1.073385 1.809944 0.000000 4 C 1.343048 2.113826 2.107995 0.000000 5 H 2.089047 3.046851 2.420830 1.074474 0.000000 6 C 2.423503 2.724162 3.396765 1.423882 2.142717 7 C 2.858068 2.659007 3.923281 2.423487 3.355953 8 H 3.923298 3.688919 4.982402 3.396766 4.229214 9 H 3.355985 3.780035 4.229226 2.142726 2.413658 10 H 2.658906 2.073667 3.688814 2.724105 3.779977 11 C 3.039487 2.920275 3.777371 3.190273 3.970453 12 C 2.325130 2.397141 2.754699 2.875639 3.539757 13 H 3.648609 3.735379 4.397503 3.425558 4.030755 14 H 3.643782 3.211122 4.427221 3.925309 4.825876 15 H 2.504089 2.285871 2.717888 3.452300 4.168335 16 H 2.512037 2.978363 2.670551 2.871926 3.215188 6 7 8 9 10 6 C 0.000000 7 C 1.343047 0.000000 8 H 2.108006 1.073385 0.000000 9 H 1.074473 2.089053 2.420860 0.000000 10 H 2.113820 1.069282 1.809942 3.046859 0.000000 11 C 2.875615 2.325252 2.754911 3.539716 2.397205 12 C 3.190387 3.039420 3.777435 3.970752 2.919783 13 H 2.871830 2.512460 2.671358 3.215068 2.978723 14 H 3.452141 2.503969 2.717577 4.168009 2.286015 15 H 3.925274 3.643356 4.426812 4.826023 3.210192 16 H 3.426023 3.648883 4.398028 4.031564 3.735090 11 12 13 14 15 11 C 0.000000 12 C 1.340683 0.000000 13 H 1.070138 2.104692 0.000000 14 H 1.073305 2.106698 1.814818 0.000000 15 H 2.106683 1.073307 3.049354 2.451108 0.000000 16 H 2.104689 1.070136 2.449892 3.049338 1.814817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3884794 3.4984544 2.2914900 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 226.3864114988 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) = -231.608751254 A.U. after 11 cycles Convg = 0.2940D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.75D+01 3.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 2.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-15 1.52D-08. Inverted reduced A of dimension 323 with in-core refinement. Isotropic polarizability for W= 0.000000 58.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016309298 -0.006139021 0.005719799 2 1 0.000396328 -0.000090568 -0.000794651 3 1 -0.001083264 -0.000450990 0.000336802 4 6 -0.000438332 -0.003696765 0.000766432 5 1 0.000210383 -0.000002434 -0.000252942 6 6 -0.000436670 0.003693985 0.000770903 7 6 -0.016300769 0.006137487 0.005718302 8 1 -0.001082021 0.000450570 0.000334248 9 1 0.000210869 0.000002446 -0.000252777 10 1 0.000395044 0.000093223 -0.000793178 11 6 0.017831808 -0.003192928 -0.006011027 12 6 0.017847446 0.003194762 -0.006022185 13 1 -0.000300891 -0.000111038 0.000233368 14 1 -0.000321129 -0.000041468 0.000007955 15 1 -0.000318492 0.000040851 0.000006437 16 1 -0.000301011 0.000111889 0.000232514 ------------------------------------------------------------------- Cartesian Forces: Max 0.017847446 RMS 0.005469549 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 0.79367 # 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 -0.469637 -1.435619 0.518128 2 1 0 -0.060899 -1.037766 1.422112 3 1 0 -0.370667 -2.497251 0.395894 4 6 0 -1.264743 -0.715729 -0.281039 5 1 0 -1.784984 -1.206840 -1.082687 6 6 0 -1.264836 0.715696 -0.280890 7 6 0 -0.469739 1.435507 0.518357 8 1 0 -0.370948 2.497187 0.396392 9 1 0 -1.785233 1.206916 -1.082370 10 1 0 -0.060781 1.037472 1.422158 11 6 0 1.629525 0.666936 -0.251115 12 6 0 1.629650 -0.666792 -0.250725 13 1 0 1.424501 1.224712 -1.140879 14 1 0 2.040882 1.226697 0.566839 15 1 0 2.041051 -1.225979 0.567603 16 1 0 1.424888 -1.225127 -1.140196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068897 0.000000 3 H 1.073220 1.810850 0.000000 4 C 1.337573 2.110372 2.105097 0.000000 5 H 2.084487 3.045501 2.419020 1.074468 0.000000 6 C 2.428771 2.724759 3.403029 1.431425 2.146992 7 C 2.871125 2.664770 3.935911 2.428761 3.357857 8 H 3.935927 3.693795 4.994439 3.403030 4.231665 9 H 3.357883 3.779465 4.231680 2.146999 2.413756 10 H 2.664697 2.075238 3.693713 2.724724 3.779426 11 C 3.069031 2.926300 3.798877 3.207717 3.982640 12 C 2.364157 2.407065 2.787465 2.894965 3.555776 13 H 3.662980 3.727484 4.408776 3.425883 4.026987 14 H 3.659646 3.205740 4.439885 3.926713 4.824965 15 H 2.519911 2.276797 2.731666 3.450916 4.166818 16 H 2.526573 2.967842 2.683634 2.869103 3.210440 6 7 8 9 10 6 C 0.000000 7 C 1.337573 0.000000 8 H 2.105103 1.073220 0.000000 9 H 1.074467 2.084491 2.419037 0.000000 10 H 2.110371 1.068895 1.810847 3.045506 0.000000 11 C 2.894925 2.364255 2.787648 3.555719 2.407130 12 C 3.207840 3.068971 3.798937 3.982944 2.925852 13 H 2.869009 2.526983 2.684406 3.210317 2.968212 14 H 3.450731 2.519756 2.731323 4.166466 2.276920 15 H 3.926695 3.659234 4.439484 4.825125 3.204867 16 H 3.426342 3.663247 4.409280 4.027785 3.727227 11 12 13 14 15 11 C 0.000000 12 C 1.333728 0.000000 13 H 1.069967 2.100535 0.000000 14 H 1.073125 2.103051 1.815552 0.000000 15 H 2.103040 1.073126 3.050398 2.452676 0.000000 16 H 2.100533 1.069964 2.449839 3.050386 1.815553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3629647 3.4498565 2.2665172 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 225.7989044175 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) = -231.611823379 A.U. after 11 cycles Convg = 0.2340D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.70D+01 3.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-01 2.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 6.10D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-15 1.52D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 57.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017186846 -0.006847472 0.006292352 2 1 0.000223887 -0.000211503 -0.000650004 3 1 -0.001406010 -0.000554323 0.000467640 4 6 -0.000934880 -0.003388523 0.000496234 5 1 0.000092252 0.000008402 -0.000228296 6 6 -0.000932994 0.003386580 0.000498788 7 6 -0.017180352 0.006845524 0.006291333 8 1 -0.001405040 0.000553933 0.000465958 9 1 0.000092706 -0.000008405 -0.000228315 10 1 0.000223189 0.000213146 -0.000648847 11 6 0.019292294 -0.002545995 -0.006445183 12 6 0.019305085 0.002548297 -0.006453326 13 1 -0.000069898 -0.000098590 0.000131778 14 1 -0.000022760 -0.000028056 -0.000059945 15 1 -0.000020347 0.000027726 -0.000061355 16 1 -0.000070287 0.000099258 0.000131188 ------------------------------------------------------------------- Cartesian Forces: Max 0.019305085 RMS 0.005837981 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 1.05821 # 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 -0.486467 -1.442376 0.524123 2 1 0 -0.058495 -1.040113 1.416912 3 1 0 -0.388300 -2.503980 0.401822 4 6 0 -1.265772 -0.718919 -0.280584 5 1 0 -1.784635 -1.206704 -1.085171 6 6 0 -1.265864 0.718884 -0.280434 7 6 0 -0.486563 1.442262 0.524350 8 1 0 -0.388572 2.503911 0.402304 9 1 0 -1.784879 1.206780 -1.084855 10 1 0 -0.058385 1.039837 1.416966 11 6 0 1.648461 0.664386 -0.257392 12 6 0 1.648597 -0.664240 -0.257009 13 1 0 1.424669 1.224570 -1.140993 14 1 0 2.042658 1.227257 0.566710 15 1 0 2.042853 -1.226540 0.567458 16 1 0 1.425051 -1.224980 -1.140316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068667 0.000000 3 H 1.073124 1.811653 0.000000 4 C 1.333514 2.107647 2.102874 0.000000 5 H 2.081011 3.044295 2.417400 1.074483 0.000000 6 C 2.434300 2.726315 3.409170 1.437802 2.150491 7 C 2.884639 2.672470 3.949367 2.434294 3.360442 8 H 3.949381 3.701147 5.007891 3.409171 4.234412 9 H 3.360463 3.779916 4.234428 2.150497 2.413484 10 H 2.672416 2.079950 3.701081 2.726294 3.779891 11 C 3.099537 2.936377 3.823807 3.225961 3.996541 12 C 2.402949 2.420217 2.822703 2.914977 3.573122 13 H 3.679355 3.724438 4.423711 3.428692 4.026642 14 H 3.677667 3.206034 4.456330 3.930804 4.827116 15 H 2.538882 2.274201 2.751326 3.453093 4.169081 16 H 2.543918 2.962178 2.702272 2.869803 3.210212 6 7 8 9 10 6 C 0.000000 7 C 1.333515 0.000000 8 H 2.102878 1.073125 0.000000 9 H 1.074483 2.081013 2.417409 0.000000 10 H 2.107648 1.068665 1.811650 3.044299 0.000000 11 C 2.914925 2.403028 2.822863 3.573053 2.420281 12 C 3.226091 3.099481 3.823864 3.996849 2.935959 13 H 2.869712 2.544321 2.703021 3.210088 2.962554 14 H 3.452885 2.538698 2.750956 4.168708 2.274301 15 H 3.930801 3.677269 4.455936 4.827288 3.205203 16 H 3.429144 3.679615 4.424199 4.027429 3.724200 11 12 13 14 15 11 C 0.000000 12 C 1.328626 0.000000 13 H 1.069878 2.097421 0.000000 14 H 1.073014 2.100370 1.816086 0.000000 15 H 2.100362 1.073016 3.051048 2.453796 0.000000 16 H 2.097419 1.069876 2.449550 3.051039 1.816087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3356703 3.3990504 2.2403088 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 225.1347817970 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) = -231.614999142 A.U. after 11 cycles Convg = 0.1858D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.66D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-03 2.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.91D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 1.52D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 56.46 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 -0.017015082 -0.007017389 0.006388061 2 1 0.000032469 -0.000326684 -0.000472462 3 1 -0.001652356 -0.000608353 0.000567528 4 6 -0.001348713 -0.002883975 0.000264820 5 1 -0.000032763 0.000024035 -0.000182011 6 6 -0.001346851 0.002882682 0.000266128 7 6 -0.017009991 0.007015123 0.006387596 8 1 -0.001651569 0.000607962 0.000566417 9 1 -0.000032358 -0.000024063 -0.000182114 10 1 0.000031912 0.000327801 -0.000471687 11 6 0.019543051 -0.001850680 -0.006457352 12 6 0.019553400 0.001853191 -0.006463467 13 1 0.000180163 -0.000082182 0.000029183 14 1 0.000283392 -0.000019112 -0.000134160 15 1 0.000285481 0.000018917 -0.000135281 16 1 0.000179814 0.000082726 0.000028800 ------------------------------------------------------------------- Cartesian Forces: Max 0.019553400 RMS 0.005848377 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= -0.0016877385 Current lowest Hessian eigenvalue = 0.0002356158 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 1.32277 # 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 -0.502976 -1.449193 0.530171 2 1 0 -0.058379 -1.043862 1.413288 3 1 0 -0.408533 -2.511193 0.408756 4 6 0 -1.267193 -0.721591 -0.280338 5 1 0 -1.785644 -1.206362 -1.087055 6 6 0 -1.267283 0.721555 -0.280187 7 6 0 -0.503068 1.449076 0.530399 8 1 0 -0.408796 2.511120 0.409227 9 1 0 -1.785884 1.206438 -1.086740 10 1 0 -0.058276 1.043598 1.413347 11 6 0 1.667484 0.662543 -0.263621 12 6 0 1.667629 -0.662395 -0.263242 13 1 0 1.427681 1.224387 -1.141930 14 1 0 2.047646 1.227648 0.565471 15 1 0 2.047862 -1.226932 0.566206 16 1 0 1.428059 -1.224792 -1.141258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068575 0.000000 3 H 1.073083 1.812388 0.000000 4 C 1.330548 2.105578 2.101148 0.000000 5 H 2.078371 3.043282 2.415878 1.074517 0.000000 6 C 2.439875 2.728736 3.415077 1.443145 2.153276 7 C 2.898269 2.681787 3.963265 2.439872 3.363408 8 H 3.963278 3.710637 5.022313 3.415079 4.237245 9 H 3.363425 3.781304 4.237261 2.153281 2.412800 10 H 2.681746 2.087460 3.710583 2.728725 3.781287 11 C 3.130564 2.949991 3.851563 3.244755 4.011851 12 C 2.441328 2.436262 2.860085 2.935469 3.591610 13 H 3.697484 3.725919 4.441944 3.433878 4.029518 14 H 3.697620 3.211525 4.476194 3.937395 4.832118 15 H 2.560756 2.277567 2.776327 3.458554 4.174861 16 H 2.563773 2.961071 2.725884 2.873809 3.214214 6 7 8 9 10 6 C 0.000000 7 C 1.330549 0.000000 8 H 2.101151 1.073083 0.000000 9 H 1.074517 2.078372 2.415882 0.000000 10 H 2.105580 1.068574 1.812386 3.043285 0.000000 11 C 2.935406 2.441392 2.860228 3.591531 2.436323 12 C 3.244890 3.130511 3.851617 4.012161 2.949595 13 H 2.873721 2.564169 2.726614 3.214089 2.961452 14 H 3.458326 2.560546 2.775936 4.174470 2.277647 15 H 3.937406 3.697234 4.475807 4.832300 3.210727 16 H 3.434324 3.697737 4.442419 4.030295 3.725694 11 12 13 14 15 11 C 0.000000 12 C 1.324938 0.000000 13 H 1.069860 2.095140 0.000000 14 H 1.072968 2.098438 1.816476 0.000000 15 H 2.098432 1.072969 3.051445 2.454580 0.000000 16 H 2.095139 1.069858 2.449179 3.051438 1.816478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3076107 3.3468515 2.2133385 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 224.4161515984 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) = -231.618140770 A.U. after 11 cycles Convg = 0.1473D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.63D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-01 2.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.77D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-15 1.52D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016292225 -0.006816618 0.006161948 2 1 -0.000132166 -0.000415403 -0.000308233 3 1 -0.001810000 -0.000617058 0.000627253 4 6 -0.001648603 -0.002363578 0.000125389 5 1 -0.000139949 0.000040321 -0.000130021 6 6 -0.001646866 0.002362738 0.000125852 7 6 -0.016288293 0.006814286 0.006161834 8 1 -0.001809340 0.000616666 0.000626527 9 1 -0.000139580 -0.000040370 -0.000130179 10 1 -0.000132617 0.000416134 -0.000307664 11 6 0.019078444 -0.001288845 -0.006221397 12 6 0.019086784 0.001291381 -0.006226002 13 1 0.000396578 -0.000064989 -0.000056023 14 1 0.000539877 -0.000013526 -0.000196058 15 1 0.000541632 0.000013439 -0.000196943 16 1 0.000396325 0.000065421 -0.000056283 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086784 RMS 0.005655085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 1.58735 # 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 -0.519177 -1.455935 0.536158 2 1 0 -0.060173 -1.048769 1.411041 3 1 0 -0.430922 -2.518653 0.416432 4 6 0 -1.268943 -0.723826 -0.280203 5 1 0 -1.787829 -1.205813 -1.088370 6 6 0 -1.269031 0.723790 -0.280052 7 6 0 -0.519265 1.455817 0.536386 8 1 0 -0.431178 2.518575 0.416896 9 1 0 -1.788064 1.205889 -1.088058 10 1 0 -0.060075 1.048512 1.411105 11 6 0 1.686526 0.661209 -0.269767 12 6 0 1.686679 -0.661058 -0.269392 13 1 0 1.433186 1.224208 -1.143570 14 1 0 2.055424 1.227912 0.563317 15 1 0 2.055660 -1.227195 0.564042 16 1 0 1.433561 -1.224609 -1.142901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068592 0.000000 3 H 1.073076 1.813081 0.000000 4 C 1.328374 2.104048 2.099758 0.000000 5 H 2.076326 3.042452 2.414368 1.074565 0.000000 6 C 2.445339 2.731866 3.420666 1.447616 2.155435 7 C 2.911752 2.692347 3.977261 2.445338 3.366506 8 H 3.977273 3.721815 5.037229 3.420668 4.239977 9 H 3.366520 3.783461 4.239992 2.155439 2.411702 10 H 2.692315 2.097280 3.721770 2.731861 3.783450 11 C 3.161794 2.966496 3.881492 3.263929 4.028279 12 C 2.479222 2.454724 2.899181 2.956308 3.611051 13 H 3.717038 3.731297 4.462904 3.441183 4.035218 14 H 3.719186 3.221438 4.498916 3.946166 4.839596 15 H 2.585128 2.286043 2.805841 3.466859 4.183698 16 H 2.585718 2.963913 2.753610 2.880722 3.221907 6 7 8 9 10 6 C 0.000000 7 C 1.328376 0.000000 8 H 2.099759 1.073077 0.000000 9 H 1.074564 2.076327 2.414368 0.000000 10 H 2.104051 1.068591 1.813079 3.042454 0.000000 11 C 2.956238 2.479274 2.899309 3.610963 2.454781 12 C 3.264068 3.161745 3.881544 4.028591 2.966117 13 H 2.880635 2.586109 2.754323 3.221780 2.964298 14 H 3.466614 2.584897 2.805431 4.183291 2.286103 15 H 3.946188 3.718811 4.498534 4.839787 3.220666 16 H 3.441623 3.717286 4.463368 4.035988 3.731082 11 12 13 14 15 11 C 0.000000 12 C 1.322267 0.000000 13 H 1.069897 2.093483 0.000000 14 H 1.072971 2.097042 1.816771 0.000000 15 H 2.097037 1.072973 3.051686 2.455107 0.000000 16 H 2.093481 1.069895 2.448817 3.051680 1.816774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796194 3.2939351 2.1859879 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 223.6634083814 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) = -231.621170980 A.U. after 11 cycles Convg = 0.1158D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.61D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.83D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 1.46D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 55.37 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 -0.015308705 -0.006394615 0.005753682 2 1 -0.000255360 -0.000472157 -0.000176699 3 1 -0.001882551 -0.000591202 0.000648402 4 6 -0.001854835 -0.001901640 0.000070678 5 1 -0.000220656 0.000054673 -0.000081966 6 6 -0.001853268 0.001901106 0.000070584 7 6 -0.015305695 0.006392344 0.005753804 8 1 -0.001881987 0.000590820 0.000647933 9 1 -0.000220318 -0.000054738 -0.000082158 10 1 -0.000255737 0.000472620 -0.000176261 11 6 0.018229198 -0.000883501 -0.005854486 12 6 0.018235896 0.000885958 -0.005857977 13 1 0.000559142 -0.000049680 -0.000117849 14 1 0.000727219 -0.000010686 -0.000239479 15 1 0.000728675 0.000010675 -0.000240177 16 1 0.000558980 0.000050024 -0.000118031 ------------------------------------------------------------------- Cartesian Forces: Max 0.018235896 RMS 0.005355920 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 1.85196 # 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 -0.535102 -1.462516 0.542011 2 1 0 -0.063505 -1.054575 1.409924 3 1 0 -0.454974 -2.526147 0.424580 4 6 0 -1.270988 -0.725704 -0.280101 5 1 0 -1.790993 -1.205070 -1.089182 6 6 0 -1.271074 0.725667 -0.279950 7 6 0 -0.535187 1.462395 0.542239 8 1 0 -0.455223 2.526064 0.425039 9 1 0 -1.791224 1.205144 -1.088872 10 1 0 -0.063412 1.054323 1.409992 11 6 0 1.705570 0.660232 -0.275815 12 6 0 1.705729 -0.660078 -0.275444 13 1 0 1.440776 1.224053 -1.145774 14 1 0 2.065528 1.228075 0.560445 15 1 0 2.065780 -1.227358 0.561161 16 1 0 1.441149 -1.224451 -1.145107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068687 0.000000 3 H 1.073090 1.813746 0.000000 4 C 1.326758 2.102939 2.098583 0.000000 5 H 2.074688 3.041774 2.412813 1.074620 0.000000 6 C 2.450596 2.735536 3.425883 1.451371 2.157062 7 C 2.924910 2.703793 3.991083 2.450596 3.369562 8 H 3.991094 3.734222 5.052211 3.425885 4.242465 9 H 3.369574 3.786201 4.242479 2.157065 2.410214 10 H 2.703768 2.108897 3.734183 2.735535 3.786193 11 C 3.193040 2.985281 3.912992 3.283402 4.045599 12 C 2.516637 2.475132 2.939538 2.977444 3.631288 13 H 3.737695 3.739866 4.485964 3.450305 4.043287 14 H 3.742044 3.234948 4.523889 3.956780 4.849146 15 H 2.611561 2.298719 2.838962 3.477556 4.195096 16 H 2.609332 2.970021 2.784531 2.890099 3.232685 6 7 8 9 10 6 C 0.000000 7 C 1.326760 0.000000 8 H 2.098584 1.073090 0.000000 9 H 1.074620 2.074688 2.412811 0.000000 10 H 2.102943 1.068686 1.813744 3.041776 0.000000 11 C 2.977366 2.516678 2.939652 3.631192 2.475187 12 C 3.283545 3.192993 3.913041 4.045912 2.984916 13 H 2.890012 2.609717 2.785229 3.232556 2.970409 14 H 3.477297 2.611313 2.838537 4.194676 2.298762 15 H 3.956813 3.741678 4.523512 4.849346 3.234198 16 H 3.450741 3.737938 4.486419 4.044049 3.739659 11 12 13 14 15 11 C 0.000000 12 C 1.320310 0.000000 13 H 1.069971 2.092278 0.000000 14 H 1.073008 2.096018 1.817006 0.000000 15 H 2.096014 1.073010 3.051831 2.455433 0.000000 16 H 2.092275 1.069969 2.448504 3.051826 1.817009 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2522807 3.2407750 2.1585188 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 222.8921690022 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) = -231.624047282 A.U. after 10 cycles Convg = 0.7786D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-01 2.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-03 2.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-10 5.79D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-15 1.36D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 54.99 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 -0.014220750 -0.005858946 0.005262103 2 1 -0.000339357 -0.000499676 -0.000079680 3 1 -0.001882560 -0.000542965 0.000638176 4 6 -0.001999133 -0.001517981 0.000074904 5 1 -0.000275179 0.000065879 -0.000042489 6 6 -0.001997751 0.001517644 0.000074468 7 6 -0.014218456 0.005856801 0.005262374 8 1 -0.001882072 0.000542603 0.000637878 9 1 -0.000274870 -0.000065954 -0.000042699 10 1 -0.000339679 0.000499955 -0.000079329 11 6 0.017195203 -0.000603692 -0.005428310 12 6 0.017200575 0.000606014 -0.005430973 13 1 0.000667711 -0.000037323 -0.000157754 14 1 0.000848749 -0.000009559 -0.000265117 15 1 0.000849950 0.000009599 -0.000265669 16 1 0.000667619 0.000037600 -0.000157881 ------------------------------------------------------------------- Cartesian Forces: Max 0.017200575 RMS 0.005008669 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 2.11659 # 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 -0.550786 -1.468878 0.547691 2 1 0 -0.068074 -1.061046 1.409707 3 1 0 -0.480202 -2.533502 0.432955 4 6 0 -1.273320 -0.727290 -0.279979 5 1 0 -1.794954 -1.204150 -1.089572 6 6 0 -1.273405 0.727253 -0.279828 7 6 0 -0.550869 1.468754 0.547920 8 1 0 -0.480445 2.533414 0.433412 9 1 0 -1.795180 1.204223 -1.089265 10 1 0 -0.067985 1.060798 1.409779 11 6 0 1.724627 0.659505 -0.281759 12 6 0 1.724792 -0.659349 -0.281391 13 1 0 1.450073 1.223929 -1.148416 14 1 0 2.077535 1.228162 0.557023 15 1 0 2.077801 -1.227443 0.557732 16 1 0 1.450445 -1.224325 -1.147751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068835 0.000000 3 H 1.073113 1.814392 0.000000 4 C 1.325536 2.102153 2.097549 0.000000 5 H 2.073322 3.041215 2.411190 1.074680 0.000000 6 C 2.455597 2.739593 3.430708 1.454544 2.158243 7 C 2.937632 2.715816 4.004530 2.455598 3.372468 8 H 4.004540 3.747445 5.066915 3.430710 4.244619 9 H 3.372478 3.789353 4.244633 2.158246 2.408373 10 H 2.715796 2.121844 3.747412 2.739593 3.789348 11 C 3.224206 3.005849 3.945552 3.303164 4.063646 12 C 2.553619 2.497106 2.980727 2.998882 3.652201 13 H 3.759179 3.750983 4.510541 3.460970 4.053298 14 H 3.765924 3.251335 4.550552 3.968954 4.860409 15 H 2.639671 2.314806 2.874846 3.490262 4.208608 16 H 2.634247 2.978783 2.817796 2.901546 3.245983 6 7 8 9 10 6 C 0.000000 7 C 1.325537 0.000000 8 H 2.097549 1.073113 0.000000 9 H 1.074680 2.073321 2.411187 0.000000 10 H 2.102157 1.068834 1.814390 3.041216 0.000000 11 C 2.998798 2.553651 2.980830 3.652099 2.497157 12 C 3.303309 3.224160 3.945598 4.063959 3.005496 13 H 2.901459 2.634627 2.818479 3.245852 2.979173 14 H 3.489990 2.639408 2.874408 4.208177 2.314834 15 H 3.968996 3.765565 4.550178 4.860616 3.250604 16 H 3.461402 3.759419 4.510988 4.054053 3.750783 11 12 13 14 15 11 C 0.000000 12 C 1.318854 0.000000 13 H 1.070069 2.091397 0.000000 14 H 1.073066 2.095248 1.817208 0.000000 15 H 2.095244 1.073067 3.051919 2.455605 0.000000 16 H 2.091394 1.070067 2.448254 3.051915 1.817212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2259628 3.1876657 2.1310915 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 222.1130831339 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) = -231.626747486 A.U. after 10 cycles Convg = 0.5875D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 5.74D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-15 1.22D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 54.68 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 -0.013109204 -0.005277771 0.004747498 2 1 -0.000392553 -0.000503629 -0.000011321 3 1 -0.001825799 -0.000482828 0.000605225 4 6 -0.002107236 -0.001209543 0.000113522 5 1 -0.000307467 0.000073563 -0.000012903 6 6 -0.002106033 0.001209322 0.000112904 7 6 -0.013107457 0.005275785 0.004747857 8 1 -0.001825375 0.000482493 0.000605037 9 1 -0.000307186 -0.000073642 -0.000013115 10 1 -0.000392830 0.000503786 -0.000011031 11 6 0.016089931 -0.000412474 -0.004984014 12 6 0.016094241 0.000414640 -0.004986057 13 1 0.000730961 -0.000027928 -0.000180092 14 1 0.000917050 -0.000009170 -0.000276444 15 1 0.000918039 0.000009241 -0.000276883 16 1 0.000730918 0.000028155 -0.000180183 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094241 RMS 0.004645919 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 2.38123 # 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 -0.566260 -1.474985 0.553182 2 1 0 -0.073660 -1.067980 1.410206 3 1 0 -0.506159 -2.540587 0.441354 4 6 0 -1.275953 -0.728642 -0.279797 5 1 0 -1.799551 -1.203077 -1.089628 6 6 0 -1.276037 0.728604 -0.279648 7 6 0 -0.566341 1.474859 0.553412 8 1 0 -0.506396 2.540494 0.441809 9 1 0 -1.799774 1.203149 -1.089324 10 1 0 -0.073576 1.067734 1.410282 11 6 0 1.743727 0.658956 -0.287601 12 6 0 1.743896 -0.658798 -0.287234 13 1 0 1.460760 1.223835 -1.151389 14 1 0 2.091108 1.228191 0.553182 15 1 0 2.091388 -1.227471 0.553885 16 1 0 1.461131 -1.224228 -1.150726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069017 0.000000 3 H 1.073138 1.815020 0.000000 4 C 1.324593 2.101611 2.096613 0.000000 5 H 2.072140 3.040744 2.409503 1.074741 0.000000 6 C 2.460324 2.743908 3.435137 1.457246 2.159057 7 C 2.949844 2.728161 4.017460 2.460326 3.375163 8 H 4.017469 3.761135 5.081080 3.435139 4.246395 9 H 3.375172 3.792776 4.246407 2.159060 2.406226 10 H 2.728145 2.135714 3.761107 2.743910 3.792772 11 C 3.255251 3.027830 3.978748 3.323245 4.082307 12 C 2.590229 2.520367 3.022370 3.020666 3.673703 13 H 3.781271 3.764125 4.536130 3.472959 4.064892 14 H 3.790616 3.270033 4.578426 3.982481 4.873101 15 H 2.669149 2.333700 2.912762 3.504689 4.223877 16 H 2.660169 2.989711 2.852674 2.914748 3.261323 6 7 8 9 10 6 C 0.000000 7 C 1.324595 0.000000 8 H 2.096614 1.073138 0.000000 9 H 1.074741 2.072140 2.409499 0.000000 10 H 2.101614 1.069016 1.815019 3.040744 0.000000 11 C 3.020577 2.590254 3.022462 3.673596 2.520415 12 C 3.323393 3.255207 3.978792 4.082621 3.027487 13 H 2.914660 2.660545 2.853344 3.261190 2.990102 14 H 3.504405 2.668873 2.912313 4.223436 2.333714 15 H 3.982531 3.790265 4.578056 4.873314 3.269319 16 H 3.473388 3.781508 4.536569 4.065641 3.763931 11 12 13 14 15 11 C 0.000000 12 C 1.317753 0.000000 13 H 1.070182 2.090750 0.000000 14 H 1.073135 2.094656 1.817394 0.000000 15 H 2.094653 1.073136 3.051975 2.455662 0.000000 16 H 2.090748 1.070180 2.448064 3.051972 1.817397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2008841 3.1347752 2.1037964 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 221.3329197629 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) = -231.629261766 A.U. after 10 cycles Convg = 0.4830D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.58D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-01 2.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-10 5.68D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-15 1.18D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 54.44 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 -0.012015621 -0.004690989 0.004243159 2 1 -0.000423721 -0.000489850 0.000035749 3 1 -0.001727796 -0.000418606 0.000557461 4 6 -0.002195192 -0.000965444 0.000168611 5 1 -0.000322327 0.000077769 0.000007351 6 6 -0.002194156 0.000965280 0.000167922 7 6 -0.012014284 0.004689175 0.004243558 8 1 -0.001727429 0.000418305 0.000557342 9 1 -0.000322074 -0.000077847 0.000007146 10 1 -0.000423960 0.000489927 0.000035995 11 6 0.014975606 -0.000281113 -0.004544250 12 6 0.014979071 0.000283113 -0.004545827 13 1 0.000759539 -0.000021039 -0.000189518 14 1 0.000946002 -0.000008900 -0.000277382 15 1 0.000946814 0.000008991 -0.000277733 16 1 0.000759528 0.000021229 -0.000189584 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979071 RMS 0.004285557 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 2.64588 # 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 -0.581546 -1.480812 0.558478 2 1 0 -0.080122 -1.075202 1.411288 3 1 0 -0.532442 -2.547307 0.449608 4 6 0 -1.278914 -0.729803 -0.279530 5 1 0 -1.804653 -1.201878 -1.089435 6 6 0 -1.278996 0.729766 -0.279381 7 6 0 -0.581626 1.480684 0.558708 8 1 0 -0.532674 2.547209 0.450062 9 1 0 -1.804872 1.201949 -1.089134 10 1 0 -0.080041 1.074957 1.411367 11 6 0 1.762904 0.658537 -0.293342 12 6 0 1.763077 -0.658376 -0.292978 13 1 0 1.472588 1.223766 -1.154610 14 1 0 2.105997 1.228179 0.549017 15 1 0 2.106288 -1.227457 0.549715 16 1 0 1.472959 -1.224157 -1.153948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069219 0.000000 3 H 1.073162 1.815630 0.000000 4 C 1.323855 2.101254 2.095753 0.000000 5 H 2.071089 3.040340 2.407769 1.074803 0.000000 6 C 2.464772 2.748376 3.439182 1.459569 2.159571 7 C 2.961496 2.740612 4.029768 2.464773 3.377619 8 H 4.029776 3.775000 5.094516 3.439184 4.247780 9 H 3.377626 3.796352 4.247791 2.159573 2.403827 10 H 2.740598 2.150159 3.774976 2.748379 3.796349 11 C 3.286162 3.050961 4.012234 3.343700 4.101508 12 C 2.626526 2.544730 3.064131 3.042859 3.695732 13 H 3.803798 3.778889 4.562308 3.486110 4.077782 14 H 3.815968 3.290622 4.607118 3.997225 4.887012 15 H 2.699763 2.354969 2.952105 3.520639 4.240628 16 H 2.686869 3.002446 2.888555 2.929470 3.278322 6 7 8 9 10 6 C 0.000000 7 C 1.323857 0.000000 8 H 2.095754 1.073162 0.000000 9 H 1.074803 2.071089 2.407766 0.000000 10 H 2.101256 1.069218 1.815629 3.040340 0.000000 11 C 3.042765 2.626544 3.064214 3.695619 2.544776 12 C 3.343850 3.286119 4.012276 4.101821 3.050626 13 H 2.929381 2.687240 2.889212 3.278186 3.002838 14 H 3.520346 2.699475 2.951646 4.240179 2.354970 15 H 3.997283 3.815624 4.606751 4.887230 3.289922 16 H 3.486536 3.804033 4.562741 4.078525 3.778700 11 12 13 14 15 11 C 0.000000 12 C 1.316914 0.000000 13 H 1.070303 2.090276 0.000000 14 H 1.073208 2.094192 1.817573 0.000000 15 H 2.094190 1.073209 3.052015 2.455636 0.000000 16 H 2.090274 1.070301 2.447923 3.052012 1.817576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1771713 3.0821926 2.0766822 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 220.5558331457 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) = -231.631588204 A.U. after 10 cycles Convg = 0.4227D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.58D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-01 2.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 1.12D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-10 5.60D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-15 1.14D-08. Inverted reduced A of dimension 319 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 -0.010961811 -0.004120923 0.003766132 2 1 -0.000439770 -0.000463300 0.000067793 3 1 -0.001602256 -0.000355588 0.000501342 4 6 -0.002271015 -0.000773358 0.000228351 5 1 -0.000324259 0.000078762 0.000019720 6 6 -0.002270127 0.000773214 0.000227665 7 6 -0.010960776 0.004119283 0.003766537 8 1 -0.001601939 0.000355322 0.000501264 9 1 -0.000324034 -0.000078835 0.000019528 10 1 -0.000439974 0.000463326 0.000068005 11 6 0.013885871 -0.000189995 -0.004121197 12 6 0.013888665 0.000191832 -0.004122424 13 1 0.000762960 -0.000016097 -0.000189908 14 1 0.000947414 -0.000008484 -0.000271285 15 1 0.000948081 0.000008584 -0.000271568 16 1 0.000762969 0.000016259 -0.000189957 ------------------------------------------------------------------- Cartesian Forces: Max 0.013888665 RMS 0.003937306 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 2.91053 # 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 -0.596657 -1.486337 0.563578 2 1 0 -0.087371 -1.082557 1.412858 3 1 0 -0.558696 -2.553596 0.457585 4 6 0 -1.282236 -0.730810 -0.279161 5 1 0 -1.810149 -1.200583 -1.089070 6 6 0 -1.282317 0.730772 -0.279013 7 6 0 -0.596735 1.486206 0.563808 8 1 0 -0.558923 2.553493 0.458037 9 1 0 -1.810365 1.200653 -1.088772 10 1 0 -0.087294 1.082312 1.412939 11 6 0 1.782190 0.658216 -0.298986 12 6 0 1.782367 -0.658053 -0.298623 13 1 0 1.485364 1.223716 -1.158009 14 1 0 2.122022 1.228139 0.544598 15 1 0 2.122324 -1.227414 0.545292 16 1 0 1.485735 -1.224104 -1.157348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069433 0.000000 3 H 1.073182 1.816218 0.000000 4 C 1.323271 2.101036 2.094959 0.000000 5 H 2.070136 3.039989 2.406018 1.074863 0.000000 6 C 2.468939 2.752905 3.442860 1.461583 2.159846 7 C 2.972543 2.752977 4.041378 2.468941 3.379825 8 H 4.041385 3.788787 5.107090 3.442861 4.248788 9 H 3.379831 3.799988 4.248798 2.159847 2.401236 10 H 2.752966 2.164869 3.788766 2.752908 3.799985 11 C 3.316931 3.075054 4.045724 3.364594 4.121197 12 C 2.662555 2.570076 3.105722 3.065528 3.718241 13 H 3.826625 3.794964 4.588726 3.500308 4.091746 14 H 3.841868 3.312795 4.636306 4.013107 4.901992 15 H 2.731342 2.378320 2.992376 3.537989 4.258662 16 H 2.714168 3.016729 2.924937 2.945541 3.296675 6 7 8 9 10 6 C 0.000000 7 C 1.323273 0.000000 8 H 2.094959 1.073182 0.000000 9 H 1.074863 2.070135 2.406014 0.000000 10 H 2.101039 1.069432 1.816217 3.039990 0.000000 11 C 3.065431 2.662567 3.105796 3.718124 2.570119 12 C 3.364745 3.316890 4.045763 4.121509 3.074727 13 H 2.945452 2.714533 2.925581 3.296536 3.017121 14 H 3.537687 2.731045 2.991909 4.258206 2.378310 15 H 4.013173 3.841531 4.635942 4.902215 3.312108 16 H 3.500732 3.826858 4.589154 4.092483 3.794779 11 12 13 14 15 11 C 0.000000 12 C 1.316268 0.000000 13 H 1.070428 2.089930 0.000000 14 H 1.073281 2.093825 1.817752 0.000000 15 H 2.093823 1.073283 3.052047 2.455553 0.000000 16 H 2.089928 1.070426 2.447820 3.052044 1.817756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1549011 3.0299652 2.0497759 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 219.7843921387 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) = -231.633730130 A.U. after 10 cycles Convg = 0.3792D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-01 2.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 5.48D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-15 1.10D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 54.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009959742 -0.003579837 0.003324514 2 1 -0.000445418 -0.000427940 0.000089313 3 1 -0.001460609 -0.000297043 0.000441875 4 6 -0.002337290 -0.000622029 0.000285226 5 1 -0.000317133 0.000076930 0.000025955 6 6 -0.002336536 0.000621878 0.000284590 7 6 -0.009958927 0.003578369 0.003324901 8 1 -0.001460336 0.000296812 0.000441822 9 1 -0.000316936 -0.000076997 0.000025782 10 1 -0.000445590 0.000427935 0.000089496 11 6 0.012838867 -0.000126280 -0.003721257 12 6 0.012841130 0.000127960 -0.003722221 13 1 0.000748710 -0.000012585 -0.000184160 14 1 0.000930264 -0.000007879 -0.000260705 15 1 0.000930811 0.000007982 -0.000260933 16 1 0.000748733 0.000012725 -0.000184198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012841130 RMS 0.003606452 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.17518 # 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 -0.611596 -1.491537 0.568483 2 1 0 -0.095353 -1.089903 1.414848 3 1 0 -0.584611 -2.559410 0.465182 4 6 0 -1.285959 -0.731690 -0.278678 5 1 0 -1.815954 -1.199225 -1.088599 6 6 0 -1.286039 0.731652 -0.278531 7 6 0 -0.611673 1.491405 0.568713 8 1 0 -0.584834 2.559303 0.465634 9 1 0 -1.816166 1.199294 -1.088305 10 1 0 -0.095279 1.089658 1.414932 11 6 0 1.801613 0.657969 -0.304533 12 6 0 1.801793 -0.657803 -0.304171 13 1 0 1.498934 1.223679 -1.161530 14 1 0 2.139057 1.228079 0.539973 15 1 0 2.139368 -1.227353 0.540663 16 1 0 1.499306 -1.224065 -1.160869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069650 0.000000 3 H 1.073197 1.816780 0.000000 4 C 1.322805 2.100925 2.094225 0.000000 5 H 2.069262 3.039682 2.404277 1.074922 0.000000 6 C 2.472828 2.757413 3.446187 1.463342 2.159932 7 C 2.982942 2.765082 4.052229 2.472829 3.381785 8 H 4.052234 3.802276 5.118714 3.446188 4.249451 9 H 3.381790 3.803602 4.249460 2.159934 2.398519 10 H 2.765073 2.179561 3.802259 2.757416 3.803601 11 C 3.347553 3.099969 4.078978 3.385989 4.141343 12 C 2.698349 2.596325 3.146894 3.088742 3.741198 13 H 3.849634 3.812104 4.615097 3.515470 4.106613 14 H 3.868232 3.336321 4.665731 4.030090 4.917944 15 H 2.763761 2.403554 3.033173 3.556666 4.277834 16 H 2.741916 3.032368 2.961402 2.962836 3.316140 6 7 8 9 10 6 C 0.000000 7 C 1.322807 0.000000 8 H 2.094225 1.073197 0.000000 9 H 1.074922 2.069261 2.404274 0.000000 10 H 2.100927 1.069649 1.816779 3.039682 0.000000 11 C 3.088641 2.698356 3.146960 3.741077 2.596365 12 C 3.386141 3.347513 4.079015 4.141655 3.099648 13 H 2.962745 2.742277 2.962034 3.315999 3.032760 14 H 3.556357 2.763455 3.032699 4.277372 2.403533 15 H 4.030161 3.867901 4.665369 4.918171 3.335646 16 H 3.515892 3.849865 4.615520 4.107345 3.811924 11 12 13 14 15 11 C 0.000000 12 C 1.315772 0.000000 13 H 1.070554 2.089680 0.000000 14 H 1.073352 2.093533 1.817936 0.000000 15 H 2.093531 1.073354 3.052077 2.455432 0.000000 16 H 2.089678 1.070553 2.447744 3.052075 1.817939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1341246 2.9781225 2.0230955 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 219.0202932229 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) = -231.635694412 A.U. after 10 cycles Convg = 0.3428D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-01 2.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 5.32D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 1.16D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009016360 -0.003074541 0.002921646 2 1 -0.000443609 -0.000386909 0.000103262 3 1 -0.001312079 -0.000244737 0.000382840 4 6 -0.002393427 -0.000502125 0.000334531 5 1 -0.000304159 0.000072748 0.000027808 6 6 -0.002392791 0.000501957 0.000333968 7 6 -0.009015704 0.003073234 0.002921996 8 1 -0.001311848 0.000244539 0.000382800 9 1 -0.000303989 -0.000072808 0.000027657 10 1 -0.000443749 0.000386885 0.000103418 11 6 0.011844324 -0.000081571 -0.003347660 12 6 0.011846166 0.000083102 -0.003348426 13 1 0.000722351 -0.000010092 -0.000174339 14 1 0.000901022 -0.000007147 -0.000247471 15 1 0.000901470 0.000007250 -0.000247658 16 1 0.000722383 0.000010215 -0.000174370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846166 RMS 0.003295835 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.43983 # 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 -0.626361 -1.496393 0.573194 2 1 0 -0.104028 -1.097107 1.417204 3 1 0 -0.609925 -2.564724 0.472329 4 6 0 -1.290121 -0.732464 -0.278076 5 1 0 -1.822003 -1.197840 -1.088078 6 6 0 -1.290200 0.732426 -0.277931 7 6 0 -0.626437 1.496258 0.573425 8 1 0 -0.610143 2.564612 0.472780 9 1 0 -1.822212 1.197907 -1.087786 10 1 0 -0.103956 1.096861 1.417291 11 6 0 1.821195 0.657780 -0.309982 12 6 0 1.821378 -0.657612 -0.309622 13 1 0 1.513172 1.223652 -1.165124 14 1 0 2.157014 1.228009 0.535178 15 1 0 2.157334 -1.227280 0.535863 16 1 0 1.513544 -1.224035 -1.164464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069866 0.000000 3 H 1.073208 1.817311 0.000000 4 C 1.322432 2.100894 2.093550 0.000000 5 H 2.068458 3.039412 2.402577 1.074977 0.000000 6 C 2.476434 2.761824 3.449182 1.464890 2.159879 7 C 2.992650 2.776763 4.062273 2.476436 3.383509 8 H 4.062278 3.815268 5.129336 3.449183 4.249815 9 H 3.383514 3.807128 4.249822 2.159880 2.395747 10 H 2.776755 2.193968 3.815253 2.761827 3.807126 11 C 3.378016 3.125585 4.111798 3.407944 4.161929 12 C 2.733924 2.623408 3.187437 3.112559 3.764581 13 H 3.872724 3.830101 4.641183 3.531529 4.122251 14 H 3.894995 3.361018 4.695181 4.048157 4.934803 15 H 2.796922 2.430528 3.074168 3.576630 4.298043 16 H 2.769987 3.049206 2.997608 2.981252 3.336525 6 7 8 9 10 6 C 0.000000 7 C 1.322433 0.000000 8 H 2.093550 1.073208 0.000000 9 H 1.074977 2.068458 2.402574 0.000000 10 H 2.100896 1.069865 1.817311 3.039412 0.000000 11 C 3.112455 2.733926 3.187496 3.764456 2.623446 12 C 3.408097 3.377976 4.111834 4.162240 3.125270 13 H 2.981159 2.770342 2.998228 3.336380 3.049598 14 H 3.576315 2.796608 3.073688 4.297576 2.430496 15 H 4.048234 3.894669 4.694822 4.935034 3.360354 16 H 3.531949 3.872954 4.641602 4.122979 3.829925 11 12 13 14 15 11 C 0.000000 12 C 1.315392 0.000000 13 H 1.070680 2.089504 0.000000 14 H 1.073420 2.093300 1.818124 0.000000 15 H 2.093298 1.073421 3.052109 2.455289 0.000000 16 H 2.089502 1.070678 2.447687 3.052107 1.818127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1148799 2.9266914 1.9966573 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 218.2648071366 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) = -231.637490290 A.U. after 9 cycles Convg = 0.9364D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-01 2.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-10 5.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 1.22D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008135854 -0.002608955 0.002558295 2 1 -0.000436077 -0.000342746 0.000111489 3 1 -0.001163921 -0.000199352 0.000327002 4 6 -0.002437299 -0.000406367 0.000373465 5 1 -0.000287926 0.000066750 0.000026870 6 6 -0.002436770 0.000406177 0.000372986 7 6 -0.008135310 0.002607799 0.002558598 8 1 -0.001163726 0.000199185 0.000326970 9 1 -0.000287784 -0.000066803 0.000026741 10 1 -0.000436189 0.000342711 0.000111620 11 6 0.010907289 -0.000050282 -0.003001848 12 6 0.010908796 0.000051676 -0.003002467 13 1 0.000687917 -0.000008312 -0.000161896 14 1 0.000864265 -0.000006375 -0.000232874 15 1 0.000864632 0.000006474 -0.000233028 16 1 0.000687954 0.000008421 -0.000161923 ------------------------------------------------------------------- Cartesian Forces: Max 0.010908796 RMS 0.003006880 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.70448 # 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 -0.640942 -1.500880 0.577715 2 1 0 -0.113356 -1.104042 1.419879 3 1 0 -0.634420 -2.569523 0.478984 4 6 0 -1.294754 -0.733149 -0.277357 5 1 0 -1.828255 -1.196463 -1.087544 6 6 0 -1.294832 0.733110 -0.277212 7 6 0 -0.641017 1.500743 0.577947 8 1 0 -0.634635 2.569408 0.479435 9 1 0 -1.828461 1.196529 -1.087255 10 1 0 -0.113286 1.103796 1.419968 11 6 0 1.840949 0.657637 -0.315331 12 6 0 1.841135 -0.657466 -0.314972 13 1 0 1.527966 1.223631 -1.168744 14 1 0 2.175830 1.227932 0.530237 15 1 0 2.176157 -1.227201 0.530919 16 1 0 1.528339 -1.224012 -1.168085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070078 0.000000 3 H 1.073214 1.817808 0.000000 4 C 1.322130 2.100921 2.092932 0.000000 5 H 2.067721 3.039176 2.400947 1.075029 0.000000 6 C 2.479754 2.766067 3.451863 1.466258 2.159729 7 C 3.001623 2.787863 4.071475 2.479756 3.385014 8 H 4.071479 3.827584 5.138931 3.451865 4.249934 9 H 3.385017 3.810503 4.249940 2.159730 2.392991 10 H 2.787857 2.207838 3.827572 2.766069 3.810502 11 C 3.408300 3.151789 4.144027 3.430504 4.182948 12 C 2.769285 2.651258 3.227182 3.137027 3.788378 13 H 3.895798 3.848762 4.666791 3.548423 4.138558 14 H 3.922101 3.386730 4.724490 4.067308 4.952535 15 H 2.830749 2.459123 3.115104 3.597863 4.319223 16 H 2.798259 3.067101 3.033276 3.000699 3.357673 6 7 8 9 10 6 C 0.000000 7 C 1.322132 0.000000 8 H 2.092932 1.073215 0.000000 9 H 1.075029 2.067721 2.400945 0.000000 10 H 2.100923 1.070077 1.817808 3.039176 0.000000 11 C 3.136920 2.769283 3.227233 3.788250 2.651293 12 C 3.430658 3.408262 4.144060 4.183259 3.151479 13 H 3.000605 2.798608 3.033884 3.357526 3.067491 14 H 3.597543 2.830429 3.114619 4.318751 2.459082 15 H 4.067390 3.921781 4.724134 4.952769 3.386076 16 H 3.548841 3.896027 4.667206 4.139282 3.848589 11 12 13 14 15 11 C 0.000000 12 C 1.315104 0.000000 13 H 1.070803 2.089384 0.000000 14 H 1.073483 2.093114 1.818318 0.000000 15 H 2.093113 1.073485 3.052144 2.455134 0.000000 16 H 2.089382 1.070802 2.447643 3.052142 1.818321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0971969 2.8757054 1.9704799 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 217.5190301795 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) = -231.639128530 A.U. after 9 cycles Convg = 0.8148D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 2.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-10 4.85D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.78 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 -0.007320637 -0.002185412 0.002233797 2 1 -0.000423918 -0.000297583 0.000115152 3 1 -0.001021626 -0.000160832 0.000276252 4 6 -0.002466356 -0.000329208 0.000400640 5 1 -0.000270422 0.000059497 0.000024452 6 6 -0.002465924 0.000328997 0.000400245 7 6 -0.007320173 0.002184392 0.002234046 8 1 -0.001021464 0.000160691 0.000276225 9 1 -0.000270306 -0.000059543 0.000024346 10 1 -0.000424002 0.000297543 0.000115259 11 6 0.010030055 -0.000028517 -0.002684189 12 6 0.010031297 0.000029781 -0.002684696 13 1 0.000648352 -0.000007036 -0.000147862 14 1 0.000823214 -0.000005645 -0.000217826 15 1 0.000823515 0.000005739 -0.000217954 16 1 0.000648393 0.000007134 -0.000147888 ------------------------------------------------------------------- Cartesian Forces: Max 0.010031297 RMS 0.002740110 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.96913 # 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 -0.655326 -1.504980 0.582048 2 1 0 -0.123287 -1.110595 1.422821 3 1 0 -0.657933 -2.573809 0.485136 4 6 0 -1.299883 -0.733756 -0.276524 5 1 0 -1.834688 -1.195130 -1.087023 6 6 0 -1.299961 0.733717 -0.276380 7 6 0 -0.655400 1.504841 0.582280 8 1 0 -0.658144 2.573690 0.485586 9 1 0 -1.834892 1.195195 -1.086736 10 1 0 -0.123220 1.110348 1.422912 11 6 0 1.860881 0.657531 -0.320576 12 6 0 1.861069 -0.657357 -0.320217 13 1 0 1.543211 1.223614 -1.172347 14 1 0 2.195459 1.227852 0.525169 15 1 0 2.195793 -1.227119 0.525848 16 1 0 1.543584 -1.223994 -1.171688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070282 0.000000 3 H 1.073217 1.818267 0.000000 4 C 1.321887 2.100990 2.092372 0.000000 5 H 2.067050 3.038972 2.399415 1.075077 0.000000 6 C 2.482783 2.770077 3.454248 1.467473 2.159519 7 C 3.009821 2.798241 4.079807 2.482785 3.386316 8 H 4.079811 3.839066 5.147499 3.454249 4.249865 9 H 3.386319 3.813677 4.249871 2.159520 2.390325 10 H 2.798236 2.220942 3.839056 2.770079 3.813676 11 C 3.438383 3.178462 4.175542 3.453701 4.204405 12 C 2.804423 2.679790 3.265999 3.162177 3.812586 13 H 3.918762 3.867899 4.691770 3.566088 4.155455 14 H 3.949504 3.413311 4.753533 4.087546 4.971125 15 H 2.865178 2.489231 3.155786 3.620354 4.341331 16 H 2.826615 3.085903 3.068183 3.021086 3.379457 6 7 8 9 10 6 C 0.000000 7 C 1.321888 0.000000 8 H 2.092372 1.073217 0.000000 9 H 1.075077 2.067050 2.399412 0.000000 10 H 2.100991 1.070281 1.818267 3.038972 0.000000 11 C 3.162068 2.804417 3.266044 3.812455 2.679822 12 C 3.453855 3.438346 4.175574 4.204715 3.178157 13 H 3.020990 2.826959 3.068780 3.379307 3.086291 14 H 3.620028 2.864853 3.155296 4.340856 2.489180 15 H 4.087633 3.949189 4.753180 4.971363 3.412666 16 H 3.566505 3.918990 4.692181 4.156175 3.867730 11 12 13 14 15 11 C 0.000000 12 C 1.314888 0.000000 13 H 1.070924 2.089309 0.000000 14 H 1.073542 2.092967 1.818517 0.000000 15 H 2.092966 1.073543 3.052183 2.454971 0.000000 16 H 2.089307 1.070923 2.447608 3.052182 1.818521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0810965 2.8252084 1.9445855 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 216.7839996188 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) = -231.640620760 A.U. after 9 cycles Convg = 0.7126D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-01 2.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-10 4.55D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-15 1.26D-08. Inverted reduced A of dimension 318 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 -0.006571809 -0.001805256 0.001946422 2 1 -0.000407840 -0.000253176 0.000115071 3 1 -0.000889116 -0.000128654 0.000231702 4 6 -0.002478390 -0.000266642 0.000415873 5 1 -0.000253104 0.000051551 0.000021590 6 6 -0.002478049 0.000266416 0.000415557 7 6 -0.006571400 0.001804360 0.001946615 8 1 -0.000888983 0.000128535 0.000231679 9 1 -0.000253014 -0.000051591 0.000021505 10 1 -0.000407898 0.000253134 0.000115155 11 6 0.009213169 -0.000013611 -0.002394365 12 6 0.009214199 0.000014757 -0.002394790 13 1 0.000605803 -0.000006120 -0.000132971 14 1 0.000780169 -0.000005002 -0.000202970 15 1 0.000780416 0.000005091 -0.000203078 16 1 0.000605846 0.000006209 -0.000132996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214199 RMS 0.002495414 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 4.23378 # 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 -0.669500 -1.508675 0.586197 2 1 0 -0.133758 -1.116663 1.425975 3 1 0 -0.680351 -2.577588 0.490799 4 6 0 -1.305526 -0.734296 -0.275587 5 1 0 -1.841302 -1.193874 -1.086521 6 6 0 -1.305603 0.734256 -0.275444 7 6 0 -0.669572 1.508535 0.586429 8 1 0 -0.680559 2.577466 0.491249 9 1 0 -1.841504 1.193938 -1.086236 10 1 0 -0.133692 1.116415 1.426068 11 6 0 1.880988 0.657454 -0.325710 12 6 0 1.881178 -0.657278 -0.325352 13 1 0 1.558804 1.223600 -1.175889 14 1 0 2.215865 1.227771 0.519987 15 1 0 2.216206 -1.227035 0.520664 16 1 0 1.559178 -1.223978 -1.175231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070477 0.000000 3 H 1.073216 1.818686 0.000000 4 C 1.321690 2.101085 2.091869 0.000000 5 H 2.066448 3.038800 2.398002 1.075120 0.000000 6 C 2.485517 2.773796 3.456354 1.468553 2.159284 7 C 3.017210 2.807774 4.087256 2.485518 3.387436 8 H 4.087258 3.849583 5.155054 3.456355 4.249669 9 H 3.387439 3.816605 4.249673 2.159285 2.387812 10 H 2.807769 2.233077 3.849574 2.773798 3.816604 11 C 3.468238 3.205478 4.206262 3.477549 4.226310 12 C 2.839323 2.708902 3.303805 3.188023 3.837209 13 H 3.941524 3.887325 4.716004 3.584451 4.172875 14 H 3.977166 3.440627 4.782225 4.108874 4.990575 15 H 2.900157 2.520734 3.196080 3.644091 4.364346 16 H 2.854940 3.105451 3.102162 3.042314 3.401770 6 7 8 9 10 6 C 0.000000 7 C 1.321691 0.000000 8 H 2.091869 1.073216 0.000000 9 H 1.075120 2.066447 2.398000 0.000000 10 H 2.101086 1.070476 1.818686 3.038800 0.000000 11 C 3.187912 2.839313 3.303845 3.837077 2.708931 12 C 3.477705 3.468201 4.206293 4.226619 3.205177 13 H 3.042217 2.855279 3.102748 3.401619 3.105835 14 H 3.643762 2.899826 3.195587 4.363868 2.520675 15 H 4.108964 3.976856 4.781876 4.990816 3.439990 16 H 3.584866 3.941751 4.716413 4.173592 3.887159 11 12 13 14 15 11 C 0.000000 12 C 1.314731 0.000000 13 H 1.071041 2.089268 0.000000 14 H 1.073596 2.092850 1.818721 0.000000 15 H 2.092849 1.073597 3.052226 2.454806 0.000000 16 H 2.089266 1.071040 2.447578 3.052225 1.818724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0665873 2.7752556 1.9189983 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 216.0607178523 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) = -231.641978938 A.U. after 9 cycles Convg = 0.6272D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-01 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-10 4.21D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.23D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.66 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 -0.005889175 -0.001469008 0.001693760 2 1 -0.000388501 -0.000210992 0.000111896 3 1 -0.000768890 -0.000102057 0.000193768 4 6 -0.002472035 -0.000215672 0.000419984 5 1 -0.000236914 0.000043428 0.000018977 6 6 -0.002471777 0.000215435 0.000419740 7 6 -0.005888804 0.001468221 0.001693896 8 1 -0.000768782 0.000101958 0.000193749 9 1 -0.000236849 -0.000043463 0.000018914 10 1 -0.000388535 0.000210949 0.000111957 11 6 0.008455957 -0.000003572 -0.002131560 12 6 0.008456819 0.000004609 -0.002131923 13 1 0.000561860 -0.000005475 -0.000117749 14 1 0.000736759 -0.000004482 -0.000188771 15 1 0.000736963 0.000004565 -0.000188863 16 1 0.000561903 0.000005556 -0.000117775 ------------------------------------------------------------------- Cartesian Forces: Max 0.008456819 RMS 0.002272184 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= -0.0000008806 Current lowest Hessian eigenvalue = 0.0000000092 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 4.49842 # 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 -0.683447 -1.511956 0.590164 2 1 0 -0.144689 -1.122165 1.429280 3 1 0 -0.701615 -2.580877 0.496012 4 6 0 -1.311686 -0.734777 -0.274559 5 1 0 -1.848114 -1.192723 -1.086035 6 6 0 -1.311762 0.734737 -0.274416 7 6 0 -0.683519 1.511814 0.590397 8 1 0 -0.701820 2.580751 0.496461 9 1 0 -1.848314 1.192786 -1.085752 10 1 0 -0.144623 1.121916 1.429374 11 6 0 1.901262 0.657399 -0.330728 12 6 0 1.901454 -0.657221 -0.330372 13 1 0 1.574640 1.223588 -1.179327 14 1 0 2.237024 1.227689 0.514699 15 1 0 2.237371 -1.226952 0.515373 16 1 0 1.575016 -1.223963 -1.178670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070660 0.000000 3 H 1.073213 1.819064 0.000000 4 C 1.321529 2.101194 2.091422 0.000000 5 H 2.065915 3.038658 2.396727 1.075157 0.000000 6 C 2.487953 2.777179 3.458198 1.469514 2.159051 7 C 3.023770 2.816364 4.093819 2.487954 3.388396 8 H 4.093821 3.859033 5.161628 3.458198 4.249399 9 H 3.388398 3.819256 4.249402 2.159051 2.385508 10 H 2.816361 2.244081 3.859026 2.777181 3.819256 11 C 3.497837 3.232707 4.236142 3.502049 4.248677 12 C 2.873965 2.738475 3.340559 3.214561 3.862260 13 H 3.963995 3.906850 4.739415 3.603426 4.190765 14 H 4.005060 3.468549 4.810523 4.131289 5.010898 15 H 2.935642 2.553510 3.235912 3.669064 4.388264 16 H 2.883118 3.125563 3.135095 3.064273 3.424525 6 7 8 9 10 6 C 0.000000 7 C 1.321529 0.000000 8 H 2.091423 1.073213 0.000000 9 H 1.075157 2.065914 2.396726 0.000000 10 H 2.101195 1.070659 1.819064 3.038658 0.000000 11 C 3.214448 2.873950 3.340593 3.862126 2.738500 12 C 3.502205 3.497801 4.236172 4.248987 3.232408 13 H 3.064174 2.883450 3.135671 3.424372 3.125944 14 H 3.668732 2.935307 3.235416 4.387784 2.553441 15 H 4.131384 4.004755 4.810177 5.011142 3.467920 16 H 3.603841 3.964222 4.739821 4.191479 3.906687 11 12 13 14 15 11 C 0.000000 12 C 1.314620 0.000000 13 H 1.071154 2.089252 0.000000 14 H 1.073645 2.092759 1.818927 0.000000 15 H 2.092758 1.073647 3.052272 2.454641 0.000000 16 H 2.089250 1.071153 2.447551 3.052271 1.818930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0536611 2.7259109 1.8937433 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 215.3501190631 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) = -231.643214907 A.U. after 9 cycles Convg = 0.5578D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-01 2.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 9.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.05D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.18D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005271334 -0.001176374 0.001472834 2 1 -0.000366573 -0.000172169 0.000106248 3 1 -0.000662195 -0.000080226 0.000162278 4 6 -0.002446973 -0.000174077 0.000414588 5 1 -0.000222352 0.000035569 0.000017011 6 6 -0.002446794 0.000173836 0.000414409 7 6 -0.005270988 0.001175684 0.001472916 8 1 -0.000662109 0.000080141 0.000162262 9 1 -0.000222311 -0.000035599 0.000016967 10 1 -0.000366585 0.000172127 0.000106288 11 6 0.007756811 0.000003059 -0.001894567 12 6 0.007757539 -0.000002122 -0.001894883 13 1 0.000517703 -0.000005045 -0.000102567 14 1 0.000694124 -0.000004102 -0.000175555 15 1 0.000694292 0.000004178 -0.000175635 16 1 0.000517746 0.000005119 -0.000102593 ------------------------------------------------------------------- Cartesian Forces: Max 0.007757539 RMS 0.002069415 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 4.76307 # 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 -0.697156 -1.514822 0.593955 2 1 0 -0.155985 -1.127046 1.432669 3 1 0 -0.721717 -2.583698 0.500824 4 6 0 -1.318358 -0.735206 -0.273453 5 1 0 -1.855151 -1.191697 -1.085548 6 6 0 -1.318433 0.735165 -0.273311 7 6 0 -0.697227 1.514677 0.594188 8 1 0 -0.721920 2.583569 0.501274 9 1 0 -1.855350 1.191759 -1.085266 10 1 0 -0.155920 1.126796 1.432764 11 6 0 1.921689 0.657364 -0.335624 12 6 0 1.921883 -0.657183 -0.335269 13 1 0 1.590615 1.223577 -1.182617 14 1 0 2.258918 1.227608 0.509306 15 1 0 2.259270 -1.226868 0.509978 16 1 0 1.590992 -1.223950 -1.181961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070830 0.000000 3 H 1.073207 1.819401 0.000000 4 C 1.321396 2.101309 2.091030 0.000000 5 H 2.065452 3.038546 2.395604 1.075189 0.000000 6 C 2.490095 2.780194 3.459798 1.470371 2.158841 7 C 3.029499 2.823951 4.099511 2.490096 3.389213 8 H 4.099513 3.867357 5.167267 3.459799 4.249101 9 H 3.389215 3.821609 4.249104 2.158841 2.383456 10 H 2.823947 2.253842 3.867350 2.780196 3.821609 11 C 3.527159 3.260017 4.265175 3.527182 4.271525 12 C 2.908327 2.768377 3.376260 3.241769 3.887751 13 H 3.986092 3.926291 4.761953 3.622918 4.209071 14 H 4.033170 3.496964 4.838420 4.154787 5.032114 15 H 2.971602 2.587427 3.275264 3.695255 4.413094 16 H 2.911031 3.146046 3.166907 3.086838 3.447642 6 7 8 9 10 6 C 0.000000 7 C 1.321397 0.000000 8 H 2.091030 1.073207 0.000000 9 H 1.075189 2.065452 2.395602 0.000000 10 H 2.101310 1.070829 1.819401 3.038546 0.000000 11 C 3.241655 2.908308 3.376289 3.887617 2.768397 12 C 3.527339 3.527124 4.265204 4.271835 3.259721 13 H 3.086738 2.911357 3.167473 3.447487 3.146422 14 H 3.694920 2.971263 3.274765 4.412613 2.587350 15 H 4.154885 4.032869 4.838078 5.032361 3.496342 16 H 3.623331 3.986318 4.762357 4.209783 3.926129 11 12 13 14 15 11 C 0.000000 12 C 1.314546 0.000000 13 H 1.071263 2.089257 0.000000 14 H 1.073690 2.092687 1.819135 0.000000 15 H 2.092686 1.073692 3.052320 2.454477 0.000000 16 H 2.089255 1.071262 2.447527 3.052319 1.819137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0422889 2.6772434 1.8688436 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 214.6530088342 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) = -231.644340058 A.U. after 9 cycles Convg = 0.5036D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-01 2.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 9.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 4.08D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.13D-08. Inverted reduced A of dimension 319 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 -0.004715705 -0.000926194 0.001280303 2 1 -0.000342783 -0.000137506 0.000098749 3 1 -0.000569234 -0.000062398 0.000136619 4 6 -0.002403974 -0.000140163 0.000401816 5 1 -0.000209558 0.000028310 0.000015835 6 6 -0.002403868 0.000139922 0.000401696 7 6 -0.004715374 0.000925589 0.001280335 8 1 -0.000569168 0.000062326 0.000136607 9 1 -0.000209539 -0.000028337 0.000015808 10 1 -0.000342773 0.000137466 0.000098769 11 6 0.007113358 0.000007369 -0.001681868 12 6 0.007113979 -0.000006523 -0.001682147 13 1 0.000474200 -0.000004799 -0.000087671 14 1 0.000653028 -0.000003872 -0.000163542 15 1 0.000653167 0.000003942 -0.000163612 16 1 0.000474244 0.000004866 -0.000087697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113979 RMS 0.001885799 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 5.02772 # 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 -0.710618 -1.517279 0.597572 2 1 0 -0.167548 -1.131277 1.436077 3 1 0 -0.740688 -2.586080 0.505295 4 6 0 -1.325524 -0.735588 -0.272283 5 1 0 -1.862450 -1.190810 -1.085038 6 6 0 -1.325600 0.735546 -0.272141 7 6 0 -0.710688 1.517133 0.597805 8 1 0 -0.740889 2.585950 0.505743 9 1 0 -1.862649 1.190871 -1.084756 10 1 0 -0.167482 1.131025 1.436172 11 6 0 1.942249 0.657342 -0.340393 12 6 0 1.942445 -0.657159 -0.340038 13 1 0 1.606622 1.223566 -1.185715 14 1 0 2.281536 1.227528 0.503806 15 1 0 2.281892 -1.226785 0.504476 16 1 0 1.606999 -1.223937 -1.185060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070987 0.000000 3 H 1.073199 1.819697 0.000000 4 C 1.321287 2.101422 2.090690 0.000000 5 H 2.065060 3.038463 2.394637 1.075214 0.000000 6 C 2.491952 2.782826 3.461175 1.471134 2.158670 7 C 3.034413 2.830509 4.104366 2.491953 3.389907 8 H 4.104368 3.874534 5.172030 3.461175 4.248811 9 H 3.389909 3.823655 4.248814 2.158671 2.381682 10 H 2.830506 2.262302 3.874529 2.782827 3.823655 11 C 3.556186 3.287286 4.293382 3.552919 4.294869 12 C 2.942391 2.798471 3.410943 3.269612 3.913698 13 H 4.007736 3.945473 4.783595 3.642817 4.227742 14 H 4.061495 3.525776 4.865948 4.179356 5.054246 15 H 3.008018 2.622357 3.314163 3.722644 4.438853 16 H 2.938567 3.166696 3.197557 3.109878 3.471049 6 7 8 9 10 6 C 0.000000 7 C 1.321287 0.000000 8 H 2.090690 1.073199 0.000000 9 H 1.075214 2.065060 2.394635 0.000000 10 H 2.101422 1.070987 1.819697 3.038462 0.000000 11 C 3.269497 2.942369 3.410968 3.913563 2.798486 12 C 3.553077 3.556152 4.293411 4.295179 3.286992 13 H 3.109775 2.938886 3.198113 3.470893 3.167065 14 H 3.722306 3.007675 3.313663 4.438371 2.622271 15 H 4.179459 4.061199 4.865609 5.054497 3.525161 16 H 3.643231 4.007961 4.783997 4.228453 3.945312 11 12 13 14 15 11 C 0.000000 12 C 1.314502 0.000000 13 H 1.071366 2.089276 0.000000 14 H 1.073731 2.092630 1.819343 0.000000 15 H 2.092629 1.073732 3.052369 2.454313 0.000000 16 H 2.089274 1.071365 2.447503 3.052367 1.819345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0324184 2.6293229 1.8443177 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 213.9700020383 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) = -231.645365071 A.U. after 9 cycles Convg = 0.4621D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-01 2.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 8.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 4.24D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.06D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004218657 -0.000716418 0.001112674 2 1 -0.000317878 -0.000107463 0.000090009 3 1 -0.000489413 -0.000047926 0.000115910 4 6 -0.002344735 -0.000112588 0.000383984 5 1 -0.000198420 0.000021879 0.000015411 6 6 -0.002344698 0.000112351 0.000383917 7 6 -0.004218336 0.000715888 0.001112661 8 1 -0.000489363 0.000047864 0.000115902 9 1 -0.000198422 -0.000021903 0.000015400 10 1 -0.000317849 0.000107426 0.000090012 11 6 0.006522614 0.000010168 -0.001491697 12 6 0.006523151 -0.000009404 -0.001491946 13 1 0.000431978 -0.000004721 -0.000073201 14 1 0.000613946 -0.000003801 -0.000152873 15 1 0.000614062 0.000003866 -0.000152935 16 1 0.000432020 0.000004783 -0.000073228 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523151 RMS 0.001719816 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 5.29236 # 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 -0.723829 -1.519348 0.601018 2 1 0 -0.179275 -1.134859 1.439441 3 1 0 -0.758594 -2.588060 0.509477 4 6 0 -1.333161 -0.735928 -0.271062 5 1 0 -1.870046 -1.190066 -1.084477 6 6 0 -1.333237 0.735886 -0.270920 7 6 0 -0.723898 1.519201 0.601251 8 1 0 -0.758793 2.587927 0.509925 9 1 0 -1.870246 1.190127 -1.084195 10 1 0 -0.179208 1.134606 1.439536 11 6 0 1.962924 0.657333 -0.345029 12 6 0 1.963122 -0.657147 -0.344675 13 1 0 1.622552 1.223555 -1.188577 14 1 0 2.304875 1.227448 0.498190 15 1 0 2.305236 -1.226703 0.498857 16 1 0 1.622931 -1.223924 -1.187923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071132 0.000000 3 H 1.073189 1.819955 0.000000 4 C 1.321195 2.101528 2.090397 0.000000 5 H 2.064735 3.038406 2.393825 1.075235 0.000000 6 C 2.493538 2.785076 3.462347 1.471814 2.158548 7 C 3.038549 2.836055 4.108432 2.493539 3.390496 8 H 4.108434 3.880589 5.175987 3.462348 4.248557 9 H 3.390497 3.825399 4.248559 2.158549 2.380193 10 H 2.836053 2.269465 3.880585 2.785077 3.825398 11 C 3.584911 3.314408 4.320812 3.579221 4.318718 12 C 2.976144 2.828629 3.444668 3.298046 3.940112 13 H 4.028855 3.964237 4.804337 3.663011 4.246722 14 H 4.090050 3.554919 4.893166 4.204985 5.077320 15 H 3.044883 2.658181 3.352680 3.751209 4.465565 16 H 2.965615 3.187306 3.227026 3.133250 3.494673 6 7 8 9 10 6 C 0.000000 7 C 1.321196 0.000000 8 H 2.090397 1.073189 0.000000 9 H 1.075235 2.064735 2.393824 0.000000 10 H 2.101528 1.071131 1.819955 3.038406 0.000000 11 C 3.297930 2.976118 3.444690 3.939978 2.828637 12 C 3.579380 3.584877 4.320841 4.319029 3.314115 13 H 3.133146 2.965927 3.227573 3.494517 3.187668 14 H 3.750869 3.044537 3.352179 4.465083 2.658085 15 H 4.205091 4.089758 4.892831 5.077575 3.554309 16 H 3.663424 4.029080 4.804738 4.247433 3.964076 11 12 13 14 15 11 C 0.000000 12 C 1.314480 0.000000 13 H 1.071463 2.089305 0.000000 14 H 1.073769 2.092585 1.819550 0.000000 15 H 2.092585 1.073770 3.052418 2.454151 0.000000 16 H 2.089304 1.071463 2.447478 3.052416 1.819553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0239743 2.5822158 1.8201780 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 213.3014793070 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) = -231.646299762 A.U. after 9 cycles Convg = 0.4276D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+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= 7.26D-01 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-07 8.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 4.43D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 1.06D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003775740 -0.000544156 0.000966512 2 1 -0.000292574 -0.000082177 0.000080590 3 1 -0.000421601 -0.000036280 0.000099173 4 6 -0.002271622 -0.000090255 0.000363287 5 1 -0.000188679 0.000016394 0.000015597 6 6 -0.002271650 0.000090025 0.000363269 7 6 -0.003775423 0.000543691 0.000966461 8 1 -0.000421565 0.000036226 0.000099169 9 1 -0.000188702 -0.000016416 0.000015602 10 1 -0.000292526 0.000082144 0.000080576 11 6 0.005981145 0.000012059 -0.001322122 12 6 0.005981613 -0.000011370 -0.001322347 13 1 0.000391469 -0.000004810 -0.000059212 14 1 0.000577124 -0.000003903 -0.000143630 15 1 0.000577222 0.000003962 -0.000143686 16 1 0.000391509 0.000004867 -0.000059239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981613 RMS 0.001569834 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 5.55701 # 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 -0.736788 -1.521056 0.604296 2 1 0 -0.191070 -1.137819 1.442702 3 1 0 -0.775521 -2.589677 0.513416 4 6 0 -1.341239 -0.736232 -0.269799 5 1 0 -1.877975 -1.189463 -1.083837 6 6 0 -1.341315 0.736189 -0.269656 7 6 0 -0.736856 1.520907 0.604529 8 1 0 -0.775719 2.589542 0.513864 9 1 0 -1.878176 1.189522 -1.083555 10 1 0 -0.191000 1.137565 1.442796 11 6 0 1.983693 0.657332 -0.349528 12 6 0 1.983893 -0.657144 -0.349175 13 1 0 1.638300 1.223543 -1.191158 14 1 0 2.328942 1.227369 0.492442 15 1 0 2.329307 -1.226622 0.493107 16 1 0 1.638681 -1.223910 -1.190505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071263 0.000000 3 H 1.073177 1.820178 0.000000 4 C 1.321117 2.101623 2.090148 0.000000 5 H 2.064474 3.038374 2.393161 1.075250 0.000000 6 C 2.494875 2.786959 3.463338 1.472421 2.158478 7 C 3.041963 2.840641 4.111775 2.494876 3.390993 8 H 4.111777 3.885585 5.179218 3.463338 4.248352 9 H 3.390994 3.826855 4.248353 2.158479 2.378985 10 H 2.840640 2.275384 3.885581 2.786960 3.826855 11 C 3.613333 3.341295 4.347528 3.606044 4.343080 12 C 3.009577 2.858730 3.477515 3.327019 3.967003 13 H 4.049385 3.982442 4.824183 3.683378 4.265947 14 H 4.118866 3.584351 4.920159 4.231663 5.101361 15 H 3.082206 2.694794 3.390913 3.780928 4.493257 16 H 2.992066 3.207675 3.255309 3.156810 3.518442 6 7 8 9 10 6 C 0.000000 7 C 1.321118 0.000000 8 H 2.090148 1.073177 0.000000 9 H 1.075250 2.064474 2.393160 0.000000 10 H 2.101623 1.071262 1.820178 3.038374 0.000000 11 C 3.326902 3.009548 3.477533 3.966870 2.858731 12 C 3.606203 3.613299 4.347557 4.343393 3.341002 13 H 3.156705 2.992371 3.255847 3.518287 3.208028 14 H 3.780587 3.081858 3.390411 4.492777 2.694688 15 H 4.231773 4.118578 4.919829 5.101620 3.583746 16 H 3.683792 4.049610 4.824584 4.266658 3.982282 11 12 13 14 15 11 C 0.000000 12 C 1.314476 0.000000 13 H 1.071556 2.089342 0.000000 14 H 1.073803 2.092550 1.819756 0.000000 15 H 2.092550 1.073804 3.052465 2.453991 0.000000 16 H 2.089341 1.071555 2.447452 3.052464 1.819759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0168615 2.5359811 1.7964306 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 212.6475740863 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) = -231.647152999 A.U. after 9 cycles Convg = 0.3949D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D+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= 7.22D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 8.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-10 4.57D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 1.07D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.49 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 -0.003381967 -0.000405803 0.000838635 2 1 -0.000267494 -0.000061511 0.000070962 3 1 -0.000364378 -0.000027024 0.000085477 4 6 -0.002187363 -0.000072246 0.000341557 5 1 -0.000180026 0.000011884 0.000016216 6 6 -0.002187453 0.000072024 0.000341584 7 6 -0.003381651 0.000405395 0.000838550 8 1 -0.000364355 0.000026977 0.000085477 9 1 -0.000180068 -0.000011904 0.000016235 10 1 -0.000267429 0.000061480 0.000070933 11 6 0.005485228 0.000013493 -0.001171129 12 6 0.005485642 -0.000012871 -0.001171332 13 1 0.000352956 -0.000005076 -0.000045686 14 1 0.000542639 -0.000004196 -0.000135857 15 1 0.000542722 0.000004250 -0.000135909 16 1 0.000352996 0.000005127 -0.000045713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005485642 RMS 0.001434205 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 5.82166 # 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 -0.749498 -1.522440 0.607404 2 1 0 -0.202844 -1.140208 1.445813 3 1 0 -0.791564 -2.590974 0.517144 4 6 0 -1.349725 -0.736504 -0.268499 5 1 0 -1.886265 -1.188989 -1.083094 6 6 0 -1.349801 0.736460 -0.268356 7 6 0 -0.749564 1.522289 0.607637 8 1 0 -0.791761 2.590837 0.517592 9 1 0 -1.886469 1.189048 -1.082811 10 1 0 -0.202770 1.139952 1.445905 11 6 0 2.004538 0.657338 -0.353888 12 6 0 2.004739 -0.657148 -0.353536 13 1 0 1.653759 1.223529 -1.193412 14 1 0 2.353753 1.227291 0.486543 15 1 0 2.354122 -1.226541 0.487206 16 1 0 1.654142 -1.223894 -1.192760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071382 0.000000 3 H 1.073165 1.820368 0.000000 4 C 1.321050 2.101708 2.089937 0.000000 5 H 2.064271 3.038364 2.392633 1.075260 0.000000 6 C 2.495986 2.788506 3.464167 1.472963 2.158459 7 C 3.044729 2.844351 4.114473 2.495987 3.391414 8 H 4.114474 3.889616 5.181811 3.464168 4.248202 9 H 3.391415 3.828049 4.248204 2.158459 2.378037 10 H 2.844350 2.280161 3.889613 2.788507 3.828049 11 C 3.641459 3.367882 4.373604 3.633341 4.367953 12 C 3.042689 2.888671 3.509569 3.356479 3.994374 13 H 4.069266 3.999967 4.843144 3.703797 4.285346 14 H 4.147986 3.614061 4.947030 4.259381 5.126395 15 H 3.120010 2.732115 3.428982 3.811786 4.521962 16 H 3.017814 3.227609 3.282401 3.180412 3.542277 6 7 8 9 10 6 C 0.000000 7 C 1.321051 0.000000 8 H 2.089938 1.073165 0.000000 9 H 1.075260 2.064271 2.392632 0.000000 10 H 2.101708 1.071382 1.820368 3.038363 0.000000 11 C 3.356362 3.042655 3.509585 3.994243 2.888664 12 C 3.633501 3.641426 4.373634 4.368269 3.367588 13 H 3.180305 3.018112 3.282931 3.542123 3.227953 14 H 3.811444 3.119658 3.428481 4.521484 2.731998 15 H 4.259494 4.147703 4.946704 5.126659 3.613460 16 H 3.704211 4.069491 4.843544 4.286059 3.999805 11 12 13 14 15 11 C 0.000000 12 C 1.314486 0.000000 13 H 1.071643 2.089384 0.000000 14 H 1.073835 2.092523 1.819960 0.000000 15 H 2.092522 1.073836 3.052512 2.453832 0.000000 16 H 2.089382 1.071642 2.447424 3.052511 1.819963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0109700 2.4906689 1.7730748 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 212.0081932644 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) = -231.647932706 A.U. after 9 cycles Convg = 0.3620D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+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= 7.18D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-10 4.67D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 1.07D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003032133 -0.000297234 0.000726231 2 1 -0.000243133 -0.000045106 0.000061490 3 1 -0.000316234 -0.000019790 0.000074032 4 6 -0.002094770 -0.000057781 0.000320134 5 1 -0.000172166 0.000008304 0.000017095 6 6 -0.002094918 0.000057570 0.000320204 7 6 -0.003031813 0.000296876 0.000726118 8 1 -0.000316222 0.000019748 0.000074037 9 1 -0.000172226 -0.000008323 0.000017127 10 1 -0.000243051 0.000045079 0.000061446 11 6 0.005031036 0.000014812 -0.001036705 12 6 0.005031406 -0.000014251 -0.001036888 13 1 0.000316612 -0.000005539 -0.000032543 14 1 0.000510445 -0.000004706 -0.000129580 15 1 0.000510516 0.000004755 -0.000129627 16 1 0.000316650 0.000005586 -0.000032570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031406 RMS 0.001311337 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.08632 # 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 -0.761963 -1.523540 0.610342 2 1 0 -0.214519 -1.142092 1.448729 3 1 0 -0.806823 -2.591998 0.520679 4 6 0 -1.358586 -0.736747 -0.267165 5 1 0 -1.894941 -1.188633 -1.082224 6 6 0 -1.358663 0.736702 -0.267022 7 6 0 -0.762028 1.523388 0.610574 8 1 0 -0.807019 2.591858 0.521128 9 1 0 -1.895148 1.188690 -1.081938 10 1 0 -0.214441 1.141834 1.448819 11 6 0 2.025440 0.657350 -0.358106 12 6 0 2.025642 -0.657157 -0.357754 13 1 0 1.668824 1.223514 -1.195289 14 1 0 2.379334 1.227213 0.480465 15 1 0 2.379706 -1.226461 0.481126 16 1 0 1.669209 -1.223877 -1.194638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071490 0.000000 3 H 1.073151 1.820530 0.000000 4 C 1.320992 2.101782 2.089760 0.000000 5 H 2.064117 3.038372 2.392223 1.075267 0.000000 6 C 2.496900 2.789755 3.464858 1.473448 2.158485 7 C 3.046928 2.847288 4.116611 2.496901 3.391771 8 H 4.116612 3.892799 5.183856 3.464858 4.248108 9 H 3.391771 3.829012 4.248109 2.158486 2.377322 10 H 2.847287 2.283926 3.892796 2.789755 3.829012 11 C 3.669303 3.394120 4.399117 3.661066 4.393333 12 C 3.075479 2.918366 3.540919 3.386375 4.022224 13 H 4.088440 4.016703 4.861225 3.724144 4.304841 14 H 4.177470 3.644065 4.973890 4.288138 5.152449 15 H 3.158329 2.770086 3.467019 3.843772 4.551714 16 H 3.042753 3.246923 3.308292 3.203910 3.566096 6 7 8 9 10 6 C 0.000000 7 C 1.320993 0.000000 8 H 2.089760 1.073151 0.000000 9 H 1.075267 2.064117 2.392222 0.000000 10 H 2.101782 1.071489 1.820530 3.038372 0.000000 11 C 3.386258 3.075441 3.540932 4.022097 2.918350 12 C 3.661228 3.669269 4.399148 4.393652 3.393824 13 H 3.203802 3.043043 3.308815 3.565944 3.247255 14 H 3.843430 3.157975 3.466519 4.551239 2.769957 15 H 4.288256 4.177191 4.973568 5.152718 3.643467 16 H 3.724560 4.088664 4.861625 4.305557 4.016540 11 12 13 14 15 11 C 0.000000 12 C 1.314506 0.000000 13 H 1.071725 2.089428 0.000000 14 H 1.073865 2.092501 1.820162 0.000000 15 H 2.092500 1.073866 3.052556 2.453674 0.000000 16 H 2.089426 1.071724 2.447392 3.052555 1.820164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0061826 2.4463189 1.7501055 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 211.3830663972 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) = -231.648645900 A.U. after 9 cycles Convg = 0.3309D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 2.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 4.74D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 1.08D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.45 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 -0.002721081 -0.000214048 0.000626922 2 1 -0.000219840 -0.000032457 0.000052419 3 1 -0.000275711 -0.000014247 0.000064231 4 6 -0.001996517 -0.000046201 0.000299848 5 1 -0.000164861 0.000005562 0.000018096 6 6 -0.001996722 0.000046001 0.000299959 7 6 -0.002720755 0.000213734 0.000626784 8 1 -0.000275710 0.000014209 0.000064240 9 1 -0.000164940 -0.000005580 0.000018142 10 1 -0.000219742 0.000032433 0.000052362 11 6 0.004614788 0.000016289 -0.000916910 12 6 0.004615122 -0.000015784 -0.000917074 13 1 0.000282527 -0.000006232 -0.000019653 14 1 0.000480409 -0.000005467 -0.000124821 15 1 0.000480470 0.000005512 -0.000124865 16 1 0.000282563 0.000006275 -0.000019680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615122 RMS 0.001199762 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.35097 # 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 -0.774190 -1.524400 0.613105 2 1 0 -0.226027 -1.143544 1.451417 3 1 0 -0.821390 -2.592792 0.524029 4 6 0 -1.367789 -0.736965 -0.265798 5 1 0 -1.904019 -1.188375 -1.081207 6 6 0 -1.367867 0.736919 -0.265655 7 6 0 -0.774254 1.524246 0.613337 8 1 0 -0.821587 2.592651 0.524479 9 1 0 -1.904231 1.188431 -1.080918 10 1 0 -0.225943 1.143285 1.451503 11 6 0 2.046382 0.657365 -0.362178 12 6 0 2.046586 -0.657170 -0.361827 13 1 0 1.683389 1.223497 -1.196737 14 1 0 2.405719 1.227136 0.474174 15 1 0 2.406096 -1.226382 0.474833 16 1 0 1.683775 -1.223858 -1.196087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071588 0.000000 3 H 1.073137 1.820666 0.000000 4 C 1.320941 2.101846 2.089611 0.000000 5 H 2.064006 3.038396 2.391914 1.075269 0.000000 6 C 2.497646 2.790748 3.465431 1.473884 2.158551 7 C 3.048646 2.849568 4.118277 2.497647 3.392073 8 H 4.118277 3.895261 5.185443 3.465431 4.248063 9 H 3.392074 3.829778 4.248064 2.158551 2.376806 10 H 2.849567 2.286829 3.895258 2.790748 3.829778 11 C 3.696878 3.419977 4.424139 3.689175 4.419212 12 C 3.107951 2.947742 3.571647 3.416657 4.050551 13 H 4.106843 4.032551 4.878423 3.744295 4.324346 14 H 4.207384 3.674400 5.000857 4.317942 5.179551 15 H 3.197210 2.808674 3.505162 3.876889 4.582553 16 H 3.066773 3.265436 3.332961 3.227158 3.589808 6 7 8 9 10 6 C 0.000000 7 C 1.320942 0.000000 8 H 2.089611 1.073137 0.000000 9 H 1.075269 2.064006 2.391914 0.000000 10 H 2.101845 1.071587 1.820666 3.038395 0.000000 11 C 3.416540 3.107909 3.571658 4.050428 2.947714 12 C 3.689339 3.696844 4.424171 4.419535 3.419677 13 H 3.227048 3.067054 3.333477 3.589660 3.265755 14 H 3.876547 3.196853 3.504664 4.582083 2.808531 15 H 4.318063 4.207108 5.000541 5.179826 3.673804 16 H 3.744713 4.107067 4.878824 4.325065 4.032384 11 12 13 14 15 11 C 0.000000 12 C 1.314535 0.000000 13 H 1.071801 2.089472 0.000000 14 H 1.073893 2.092483 1.820362 0.000000 15 H 2.092482 1.073894 3.052598 2.453518 0.000000 16 H 2.089471 1.071801 2.447355 3.052597 1.820364 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0023824 2.4029609 1.7275141 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 210.7718135355 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) = -231.649298780 A.U. after 9 cycles Convg = 0.3046D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-01 2.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 8.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 4.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 1.10D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002443934 -0.000151821 0.000538752 2 1 -0.000197831 -0.000022980 0.000043895 3 1 -0.000241491 -0.000010092 0.000055646 4 6 -0.001895008 -0.000036951 0.000281086 5 1 -0.000157944 0.000003537 0.000019123 6 6 -0.001895271 0.000036762 0.000281239 7 6 -0.002443598 0.000151545 0.000538591 8 1 -0.000241500 0.000010058 0.000055660 9 1 -0.000158040 -0.000003554 0.000019181 10 1 -0.000197716 0.000022960 0.000043825 11 6 0.004232886 0.000018160 -0.000809933 12 6 0.004233191 -0.000017703 -0.000810079 13 1 0.000250742 -0.000007201 -0.000006838 14 1 0.000452343 -0.000006527 -0.000121622 15 1 0.000452395 0.000006568 -0.000121662 16 1 0.000250776 0.000007240 -0.000006864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233191 RMS 0.001098162 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.61562 # 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 -0.786184 -1.525063 0.615690 2 1 0 -0.237309 -1.144641 1.453845 3 1 0 -0.835352 -2.593399 0.527190 4 6 0 -1.377307 -0.737162 -0.264396 5 1 0 -1.913516 -1.188199 -1.080025 6 6 0 -1.377387 0.737115 -0.264252 7 6 0 -0.786246 1.524908 0.615920 8 1 0 -0.835550 2.593257 0.527641 9 1 0 -1.913734 1.188254 -1.079733 10 1 0 -0.237217 1.144382 1.453926 11 6 0 2.067351 0.657384 -0.366102 12 6 0 2.067556 -0.657186 -0.365752 13 1 0 1.697344 1.223477 -1.197694 14 1 0 2.432956 1.227060 0.467629 15 1 0 2.433336 -1.226303 0.468286 16 1 0 1.697732 -1.223836 -1.197045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071676 0.000000 3 H 1.073123 1.820781 0.000000 4 C 1.320896 2.101901 2.089484 0.000000 5 H 2.063929 3.038431 2.391687 1.075270 0.000000 6 C 2.498252 2.791530 3.465907 1.474277 2.158647 7 C 3.049970 2.851305 4.119556 2.498253 3.392332 8 H 4.119556 3.897131 5.186656 3.465907 4.248059 9 H 3.392332 3.830381 4.248060 2.158647 2.376454 10 H 2.851305 2.289023 3.897129 2.791530 3.830381 11 C 3.724198 3.445426 4.448736 3.717630 4.445578 12 C 3.140107 2.976735 3.601825 3.447282 4.079350 13 H 4.124408 4.047410 4.894724 3.764124 4.343770 14 H 4.237802 3.705119 5.028051 4.348809 5.207738 15 H 3.236711 2.847866 3.543550 3.911149 4.614525 16 H 3.089755 3.282967 3.356368 3.250008 3.613319 6 7 8 9 10 6 C 0.000000 7 C 1.320896 0.000000 8 H 2.089484 1.073123 0.000000 9 H 1.075270 2.063929 2.391687 0.000000 10 H 2.101901 1.071675 1.820781 3.038431 0.000000 11 C 3.447165 3.140061 3.601835 4.079232 2.976694 12 C 3.717796 3.724165 4.448770 4.445908 3.445121 13 H 3.249897 3.090028 3.356878 3.613176 3.283272 14 H 3.910807 3.236351 3.543053 4.614060 2.847709 15 H 4.348934 4.237531 5.027740 5.208020 3.704522 16 H 3.764544 4.124631 4.895126 4.344494 4.047238 11 12 13 14 15 11 C 0.000000 12 C 1.314570 0.000000 13 H 1.071874 2.089517 0.000000 14 H 1.073921 2.092469 1.820560 0.000000 15 H 2.092468 1.073922 3.052638 2.453363 0.000000 16 H 2.089515 1.071873 2.447314 3.052637 1.820563 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): 3.9994601 2.3606163 1.7052912 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 210.1740199180 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) = -231.649896822 A.U. after 9 cycles Convg = 0.2835D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-01 2.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 4.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 1.11D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002196241 -0.000106341 0.000460138 2 1 -0.000177211 -0.000016075 0.000035981 3 1 -0.000212431 -0.000007049 0.000048003 4 6 -0.001792310 -0.000029572 0.000263910 5 1 -0.000151310 0.000002098 0.000020116 6 6 -0.001792631 0.000029394 0.000264105 7 6 -0.002195890 0.000106099 0.000459957 8 1 -0.000212448 0.000007018 0.000048021 9 1 -0.000151425 -0.000002115 0.000020187 10 1 -0.000177079 0.000016057 0.000035897 11 6 0.003882013 0.000020645 -0.000714135 12 6 0.003882292 -0.000020234 -0.000714261 13 1 0.000221275 -0.000008507 0.000006125 14 1 0.000426022 -0.000007947 -0.000120053 15 1 0.000426067 0.000007983 -0.000120091 16 1 0.000221306 0.000008544 0.000006099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882292 RMS 0.001005393 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.88028 # 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 -0.797949 -1.525568 0.618088 2 1 0 -0.248311 -1.145456 1.455986 3 1 0 -0.848781 -2.593859 0.530155 4 6 0 -1.387113 -0.737340 -0.262958 5 1 0 -1.923444 -1.188088 -1.078664 6 6 0 -1.387195 0.737292 -0.262812 7 6 0 -0.798009 1.525411 0.618317 8 1 0 -0.848981 2.593714 0.530607 9 1 0 -1.923670 1.188142 -1.078367 10 1 0 -0.248210 1.145195 1.456061 11 6 0 2.088332 0.657405 -0.369873 12 6 0 2.088538 -0.657205 -0.369523 13 1 0 1.710576 1.223454 -1.198092 14 1 0 2.461101 1.226984 0.460780 15 1 0 2.461484 -1.226224 0.461436 16 1 0 1.710966 -1.223812 -1.197445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071756 0.000000 3 H 1.073109 1.820878 0.000000 4 C 1.320855 2.101951 2.089376 0.000000 5 H 2.063879 3.038476 2.391525 1.075268 0.000000 6 C 2.498745 2.792143 3.466302 1.474632 2.158765 7 C 3.050979 2.852611 4.120526 2.498746 3.392554 8 H 4.120527 3.898529 5.187573 3.466303 4.248088 9 H 3.392554 3.830855 4.248089 2.158765 2.376230 10 H 2.852610 2.290651 3.898527 2.792143 3.830855 11 C 3.751273 3.470442 4.472963 3.746393 4.472423 12 C 3.171945 3.005286 3.631514 3.478208 4.108615 13 H 4.141053 4.061171 4.910094 3.783499 4.363014 14 H 4.268805 3.736285 5.055589 4.380767 5.237051 15 H 3.276897 2.887672 3.582319 3.946575 4.647683 16 H 3.111570 3.299334 3.378452 3.272310 3.636525 6 7 8 9 10 6 C 0.000000 7 C 1.320856 0.000000 8 H 2.089376 1.073109 0.000000 9 H 1.075268 2.063880 2.391524 0.000000 10 H 2.101950 1.071755 1.820879 3.038476 0.000000 11 C 3.478093 3.171895 3.631524 4.108504 3.005230 12 C 3.746562 3.751239 4.473000 4.472760 3.470130 13 H 3.272199 3.111835 3.378956 3.636389 3.299621 14 H 3.946235 3.276534 3.581825 4.647226 2.887498 15 H 4.380898 4.268537 5.055284 5.237341 3.735687 16 H 3.783922 4.141276 4.910498 4.363746 4.060992 11 12 13 14 15 11 C 0.000000 12 C 1.314610 0.000000 13 H 1.071942 2.089560 0.000000 14 H 1.073948 2.092457 1.820758 0.000000 15 H 2.092457 1.073948 3.052674 2.453209 0.000000 16 H 2.089558 1.071941 2.447266 3.052674 1.820760 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): 3.9973207 2.3192997 1.6834283 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 209.5893072366 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) = -231.650444884 A.U. after 9 cycles Convg = 0.2640D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 8.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 4.76D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-15 1.13D-08. Inverted reduced A of dimension 318 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 -0.001974064 -0.000073803 0.000389804 2 1 -0.000158005 -0.000011173 0.000028680 3 1 -0.000187571 -0.000004869 0.000041134 4 6 -0.001690131 -0.000023690 0.000248186 5 1 -0.000144907 0.000001120 0.000021046 6 6 -0.001690513 0.000023523 0.000248425 7 6 -0.001973695 0.000073591 0.000389604 8 1 -0.000187598 0.000004841 0.000041157 9 1 -0.000145041 -0.000001136 0.000021133 10 1 -0.000157856 0.000011158 0.000028582 11 6 0.003559188 0.000023981 -0.000628062 12 6 0.003559446 -0.000023609 -0.000628169 13 1 0.000194147 -0.000010234 0.000019503 14 1 0.000401193 -0.000009808 -0.000120232 15 1 0.000401231 0.000009839 -0.000120268 16 1 0.000194176 0.000010268 0.000019477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559446 RMS 0.000920478 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.14493 # 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 -0.809485 -1.525949 0.620292 2 1 0 -0.258984 -1.146053 1.457814 3 1 0 -0.861739 -2.594203 0.532912 4 6 0 -1.397186 -0.737502 -0.261479 5 1 0 -1.933816 -1.188026 -1.077108 6 6 0 -1.397270 0.737453 -0.261332 7 6 0 -0.809542 1.525792 0.620520 8 1 0 -0.861941 2.594057 0.533366 9 1 0 -1.934054 1.188079 -1.076803 10 1 0 -0.258871 1.145791 1.457881 11 6 0 2.109309 0.657427 -0.373486 12 6 0 2.109517 -0.657225 -0.373137 13 1 0 1.722964 1.223427 -1.197851 14 1 0 2.490222 1.226909 0.453568 15 1 0 2.490608 -1.226146 0.454222 16 1 0 1.723356 -1.223783 -1.197205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071828 0.000000 3 H 1.073095 1.820961 0.000000 4 C 1.320819 2.101995 2.089282 0.000000 5 H 2.063851 3.038528 2.391411 1.075265 0.000000 6 C 2.499148 2.792624 3.466634 1.474955 2.158898 7 C 3.051741 2.853582 4.121257 2.499149 3.392747 8 H 4.121257 3.899562 5.188261 3.466634 4.248140 9 H 3.392747 3.831229 4.248141 2.158898 2.376104 10 H 2.853581 2.291844 3.899561 2.792624 3.831228 11 C 3.778106 3.494998 4.496864 3.775431 4.499738 12 C 3.203460 3.033336 3.660761 3.509398 4.138341 13 H 4.156682 4.073709 4.924482 3.802284 4.381977 14 H 4.300475 3.767969 5.083585 4.413858 5.267541 15 H 3.317842 2.928117 3.621602 3.983207 4.682089 16 H 3.132073 3.314338 3.399128 3.293908 3.659318 6 7 8 9 10 6 C 0.000000 7 C 1.320819 0.000000 8 H 2.089282 1.073095 0.000000 9 H 1.075265 2.063851 2.391411 0.000000 10 H 2.101995 1.071827 1.820961 3.038528 0.000000 11 C 3.509285 3.203404 3.660771 4.138240 3.033262 12 C 3.775604 3.778072 4.496904 4.500084 3.494675 13 H 3.293797 3.132329 3.399628 3.659191 3.314605 14 H 3.982868 3.317476 3.621113 4.681640 2.927923 15 H 4.413993 4.300210 5.083287 5.267841 3.767367 16 H 3.802711 4.156905 4.924890 4.382718 4.073522 11 12 13 14 15 11 C 0.000000 12 C 1.314653 0.000000 13 H 1.072006 2.089600 0.000000 14 H 1.073975 2.092448 1.820956 0.000000 15 H 2.092448 1.073976 3.052709 2.453055 0.000000 16 H 2.089599 1.072006 2.447210 3.052708 1.820959 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): 3.9958874 2.2790212 1.6619191 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 209.0173944299 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) = -231.650947309 A.U. after 9 cycles Convg = 0.2390D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 9.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-10 4.73D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-15 1.13D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.39 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 -0.001774016 -0.000050937 0.000326707 2 1 -0.000140191 -0.000007776 0.000021959 3 1 -0.000166131 -0.000003337 0.000034942 4 6 -0.001589843 -0.000019009 0.000233692 5 1 -0.000138715 0.000000488 0.000021910 6 6 -0.001590292 0.000018853 0.000233978 7 6 -0.001773623 0.000050750 0.000326486 8 1 -0.000166166 0.000003311 0.000034972 9 1 -0.000138869 -0.000000504 0.000022013 10 1 -0.000140022 0.000007765 0.000021843 11 6 0.003261802 0.000028434 -0.000550457 12 6 0.003262041 -0.000028099 -0.000550543 13 1 0.000169409 -0.000012487 0.000033615 14 1 0.000377575 -0.000012213 -0.000122337 15 1 0.000377607 0.000012240 -0.000122371 16 1 0.000169435 0.000012520 0.000033590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262041 RMS 0.000842602 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.40959 # 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 -0.820789 -1.526237 0.622293 2 1 0 -0.269277 -1.146485 1.459299 3 1 0 -0.874273 -2.594460 0.535448 4 6 0 -1.407507 -0.737650 -0.259959 5 1 0 -1.944648 -1.188000 -1.075342 6 6 0 -1.407594 0.737600 -0.259810 7 6 0 -0.820844 1.526078 0.622519 8 1 0 -0.874478 2.594313 0.535905 9 1 0 -1.944898 1.188052 -1.075029 10 1 0 -0.269149 1.146222 1.459356 11 6 0 2.130267 0.657451 -0.376932 12 6 0 2.130477 -0.657247 -0.376584 13 1 0 1.734377 1.223396 -1.196875 14 1 0 2.520395 1.226833 0.445920 15 1 0 2.520784 -1.226068 0.446572 16 1 0 1.734772 -1.223750 -1.196230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071894 0.000000 3 H 1.073082 1.821030 0.000000 4 C 1.320786 2.102037 2.089200 0.000000 5 H 2.063838 3.038585 2.391334 1.075261 0.000000 6 C 2.499480 2.793005 3.466914 1.475250 2.159040 7 C 3.052314 2.854299 4.121804 2.499481 3.392917 8 H 4.121804 3.900320 5.188773 3.466914 4.248208 9 H 3.392917 3.831526 4.248208 2.159040 2.376052 10 H 2.854298 2.292707 3.900318 2.793005 3.831525 11 C 3.804691 3.519054 4.520467 3.804712 4.527516 12 C 3.234635 3.060823 3.689596 3.540818 4.168525 13 H 4.171177 4.084877 4.937815 3.820333 4.400548 14 H 4.332899 3.800243 5.112149 4.448131 5.299270 15 H 3.359627 2.969240 3.661531 4.021095 4.717813 16 H 3.151097 3.327764 3.418284 3.314636 3.681579 6 7 8 9 10 6 C 0.000000 7 C 1.320786 0.000000 8 H 2.089200 1.073082 0.000000 9 H 1.075261 2.063838 2.391334 0.000000 10 H 2.102037 1.071893 1.821030 3.038584 0.000000 11 C 3.540707 3.234574 3.689606 4.168435 3.060727 12 C 3.804889 3.804656 4.520512 4.527873 3.518719 13 H 3.314524 3.151343 3.418781 3.681462 3.328008 14 H 4.020759 3.359258 3.661046 4.717376 2.969025 15 H 4.448272 4.332637 5.111858 5.299582 3.799634 16 H 3.820765 4.171399 4.938226 4.401301 4.084680 11 12 13 14 15 11 C 0.000000 12 C 1.314698 0.000000 13 H 1.072067 2.089638 0.000000 14 H 1.074003 2.092441 1.821157 0.000000 15 H 2.092441 1.074003 3.052741 2.452902 0.000000 16 H 2.089637 1.072067 2.447146 3.052740 1.821159 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): 3.9951042 2.2397890 1.6407612 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 208.4581447817 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) = -231.651408018 A.U. after 9 cycles Convg = 0.2012D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 9.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 4.69D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-15 1.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001593256 -0.000035069 0.000269979 2 1 -0.000123719 -0.000005471 0.000015760 3 1 -0.000147482 -0.000002275 0.000029369 4 6 -0.001492513 -0.000015299 0.000220202 5 1 -0.000132732 0.000000109 0.000022719 6 6 -0.001493036 0.000015155 0.000220542 7 6 -0.001592832 0.000034903 0.000269734 8 1 -0.000147527 0.000002251 0.000029405 9 1 -0.000132909 -0.000000125 0.000022840 10 1 -0.000123528 0.000005463 0.000015625 11 6 0.002987620 0.000034326 -0.000480252 12 6 0.002987841 -0.000034022 -0.000480315 13 1 0.000147162 -0.000015406 0.000048842 14 1 0.000354851 -0.000015299 -0.000126618 15 1 0.000354877 0.000015320 -0.000126651 16 1 0.000147184 0.000015439 0.000048817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987841 RMS 0.000771098 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.67424 # 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 -0.831853 -1.526453 0.624079 2 1 0 -0.279139 -1.146797 1.460411 3 1 0 -0.886416 -2.594651 0.537753 4 6 0 -1.418060 -0.737786 -0.258396 5 1 0 -1.955954 -1.188000 -1.073351 6 6 0 -1.418151 0.737735 -0.258244 7 6 0 -0.831905 1.526293 0.624303 8 1 0 -0.886625 2.594502 0.538213 9 1 0 -1.956221 1.188051 -1.073027 10 1 0 -0.278994 1.146533 1.460457 11 6 0 2.151188 0.657476 -0.380202 12 6 0 2.151399 -0.657270 -0.379855 13 1 0 1.744675 1.223359 -1.195051 14 1 0 2.551708 1.226758 0.437751 15 1 0 2.552100 -1.225989 0.438401 16 1 0 1.745072 -1.223712 -1.194407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071953 0.000000 3 H 1.073069 1.821089 0.000000 4 C 1.320756 2.102078 2.089126 0.000000 5 H 2.063837 3.038645 2.391284 1.075256 0.000000 6 C 2.499757 2.793311 3.467153 1.475521 2.159187 7 C 3.052746 2.854827 4.122213 2.499757 3.393067 8 H 4.122214 3.900873 5.189154 3.467153 4.248285 9 H 3.393067 3.831766 4.248286 2.159187 2.376051 10 H 2.854826 2.293329 3.900872 2.793311 3.831765 11 C 3.831013 3.542562 4.543788 3.834204 4.555749 12 C 3.265448 3.087674 3.718033 3.572432 4.199162 13 H 4.184399 4.094502 4.949995 3.837487 4.418611 14 H 4.366162 3.833183 5.141387 4.483649 5.332307 15 H 3.402337 3.011095 3.702229 4.060301 4.754934 16 H 3.168452 3.339372 3.435780 3.334313 3.703178 6 7 8 9 10 6 C 0.000000 7 C 1.320756 0.000000 8 H 2.089126 1.073069 0.000000 9 H 1.075256 2.063837 2.391283 0.000000 10 H 2.102077 1.071953 1.821090 3.038644 0.000000 11 C 3.572324 3.265381 3.718046 4.199086 3.087553 12 C 3.834386 3.830976 4.543837 4.556121 3.542211 13 H 3.334203 3.168688 3.436274 3.703076 3.339590 14 H 4.059967 3.401964 3.701750 4.754511 3.010853 15 H 4.483796 4.365903 5.141104 5.332633 3.832565 16 H 3.837924 4.184620 4.950411 4.419379 4.094290 11 12 13 14 15 11 C 0.000000 12 C 1.314746 0.000000 13 H 1.072126 2.089673 0.000000 14 H 1.074033 2.092435 1.821361 0.000000 15 H 2.092435 1.074033 3.052771 2.452747 0.000000 16 H 2.089672 1.072126 2.447072 3.052770 1.821363 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): 3.9949367 2.2016114 1.6199562 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 207.9115999216 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) = -231.651830594 A.U. after 8 cycles Convg = 0.3468D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-10 4.63D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-15 1.15D-08. Inverted reduced A of dimension 319 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 -0.001429456 -0.000024111 0.000218875 2 1 -0.000108532 -0.000003938 0.000010026 3 1 -0.000131130 -0.000001548 0.000024367 4 6 -0.001398957 -0.000012387 0.000207541 5 1 -0.000126961 -0.000000089 0.000023496 6 6 -0.001399565 0.000012255 0.000207942 7 6 -0.001428990 0.000023963 0.000218604 8 1 -0.000131185 0.000001525 0.000024412 9 1 -0.000127162 0.000000072 0.000023641 10 1 -0.000108317 0.000003934 0.000009867 11 6 0.002734765 0.000042050 -0.000416560 12 6 0.002734969 -0.000041774 -0.000416599 13 1 0.000127585 -0.000019169 0.000065632 14 1 0.000332656 -0.000019238 -0.000133410 15 1 0.000332676 0.000019251 -0.000133441 16 1 0.000127603 0.000019204 0.000065606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734969 RMS 0.000705434 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.93889 # 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 -0.842665 -1.526616 0.625638 2 1 0 -0.288518 -1.147020 1.461119 3 1 0 -0.898191 -2.594793 0.539814 4 6 0 -1.428832 -0.737911 -0.256790 5 1 0 -1.967752 -1.188018 -1.071120 6 6 0 -1.428929 0.737859 -0.256635 7 6 0 -0.842713 1.526455 0.625859 8 1 0 -0.898407 2.594643 0.540278 9 1 0 -1.968041 1.188068 -1.070781 10 1 0 -0.288350 1.146755 1.461149 11 6 0 2.172048 0.657501 -0.383284 12 6 0 2.172260 -0.657293 -0.382937 13 1 0 1.753703 1.223316 -1.192246 14 1 0 2.584255 1.226682 0.428956 15 1 0 2.584650 -1.225910 0.429605 16 1 0 1.754102 -1.223669 -1.191603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072008 0.000000 3 H 1.073057 1.821140 0.000000 4 C 1.320729 2.102118 2.089060 0.000000 5 H 2.063844 3.038707 2.391252 1.075251 0.000000 6 C 2.499991 2.793561 3.467360 1.475770 2.159333 7 C 3.053071 2.855216 4.122520 2.499992 3.393201 8 H 4.122520 3.901276 5.189437 3.467360 4.248368 9 H 3.393201 3.831964 4.248368 2.159333 2.376086 10 H 2.855216 2.293775 3.901275 2.793560 3.831963 11 C 3.857044 3.565460 4.566826 3.863873 4.584431 12 C 3.295864 3.113809 3.746072 3.604203 4.230244 13 H 4.196183 4.102378 4.960901 3.853572 4.436038 14 H 4.400354 3.866865 5.171401 4.520480 5.366728 15 H 3.446062 3.053741 3.743818 4.100893 4.793535 16 H 3.183919 3.348896 3.451441 3.352746 3.723974 6 7 8 9 10 6 C 0.000000 7 C 1.320730 0.000000 8 H 2.089060 1.073057 0.000000 9 H 1.075251 2.063845 2.391251 0.000000 10 H 2.102117 1.072007 1.821140 3.038706 0.000000 11 C 3.604099 3.295791 3.746089 4.230187 3.113657 12 C 3.864061 3.857005 4.566882 4.584820 3.565087 13 H 3.352638 3.184144 3.451936 3.723892 3.349081 14 H 4.100564 3.445685 3.743346 4.793130 3.053468 15 H 4.520634 4.400096 5.171128 5.367070 3.866232 16 H 3.854016 4.196403 4.961322 4.436825 4.102147 11 12 13 14 15 11 C 0.000000 12 C 1.314794 0.000000 13 H 1.072184 2.089704 0.000000 14 H 1.074065 2.092432 1.821572 0.000000 15 H 2.092432 1.074065 3.052800 2.452592 0.000000 16 H 2.089703 1.072183 2.446985 3.052799 1.821574 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): 3.9953710 2.1644997 1.5995108 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 207.3780033308 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) = -231.652218360 A.U. after 9 cycles Convg = 0.1216D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.58D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-15 1.16D-08. Inverted reduced A of dimension 318 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 -0.001280750 -0.000016523 0.000172807 2 1 -0.000094583 -0.000002942 0.000004669 3 1 -0.000116713 -0.000001039 0.000019903 4 6 -0.001309729 -0.000010151 0.000195578 5 1 -0.000121420 -0.000000158 0.000024264 6 6 -0.001310437 0.000010031 0.000196052 7 6 -0.001280232 0.000016389 0.000172502 8 1 -0.000116780 0.000001017 0.000019957 9 1 -0.000121651 0.000000138 0.000024438 10 1 -0.000094339 0.000002942 0.000004480 11 6 0.002501705 0.000052087 -0.000358658 12 6 0.002501891 -0.000051836 -0.000358671 13 1 0.000110970 -0.000024000 0.000084512 14 1 0.000310535 -0.000024250 -0.000143144 15 1 0.000310549 0.000024256 -0.000143175 16 1 0.000110984 0.000024040 0.000084487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501891 RMS 0.000645198 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 8.20354 # 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 -0.853208 -1.526739 0.626955 2 1 0 -0.297357 -1.147179 1.461384 3 1 0 -0.909611 -2.594899 0.541621 4 6 0 -1.439810 -0.738027 -0.255142 5 1 0 -1.980059 -1.188049 -1.068630 6 6 0 -1.439913 0.737974 -0.254982 7 6 0 -0.853251 1.526577 0.627174 8 1 0 -0.909834 2.594748 0.542091 9 1 0 -1.980374 1.188097 -1.068273 10 1 0 -0.297161 1.146914 1.461396 11 6 0 2.192820 0.657527 -0.386164 12 6 0 2.193034 -0.657317 -0.385817 13 1 0 1.761294 1.223266 -1.188301 14 1 0 2.618132 1.226605 0.419413 15 1 0 2.618530 -1.225830 0.420062 16 1 0 1.761696 -1.223618 -1.187659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072058 0.000000 3 H 1.073047 1.821184 0.000000 4 C 1.320706 2.102158 2.088999 0.000000 5 H 2.063859 3.038771 2.391233 1.075245 0.000000 6 C 2.500192 2.793770 3.467541 1.476001 2.159478 7 C 3.053316 2.855503 4.122749 2.500192 3.393323 8 H 4.122749 3.901570 5.189647 3.467541 4.248453 9 H 3.393323 3.832131 4.248454 2.159478 2.376147 10 H 2.855503 2.294093 3.901569 2.793769 3.832131 11 C 3.882746 3.587671 4.589569 3.893679 4.613549 12 C 3.325837 3.139135 3.773695 3.636089 4.261762 13 H 4.206341 4.108271 4.970388 3.868400 4.452694 14 H 4.435558 3.901363 5.202288 4.558694 5.402609 15 H 3.490890 3.097247 3.786410 4.142942 4.833699 16 H 3.197253 3.356035 3.465069 3.369721 3.743816 6 7 8 9 10 6 C 0.000000 7 C 1.320706 0.000000 8 H 2.088999 1.073047 0.000000 9 H 1.075245 2.063859 2.391233 0.000000 10 H 2.102157 1.072057 1.821184 3.038770 0.000000 11 C 3.635991 3.325756 3.773718 4.261728 3.138946 12 C 3.893874 3.882704 4.589633 4.613961 3.587271 13 H 3.369617 3.197467 3.465566 3.743758 3.356182 14 H 4.142619 3.490508 3.785949 4.833316 3.096936 15 H 4.558856 4.435302 5.202025 5.402972 3.900711 16 H 3.868853 4.206558 4.970817 4.453505 4.108016 11 12 13 14 15 11 C 0.000000 12 C 1.314844 0.000000 13 H 1.072241 2.089731 0.000000 14 H 1.074101 2.092430 1.821792 0.000000 15 H 2.092430 1.074101 3.052828 2.452435 0.000000 16 H 2.089729 1.072241 2.446884 3.052827 1.821794 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): 3.9964113 2.1284703 1.5794371 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 206.8578135764 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) = -231.652574435 A.U. after 9 cycles Convg = 0.1184D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 9.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.52D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-15 1.16D-08. Inverted reduced A of dimension 317 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 -0.001145692 -0.000011184 0.000131193 2 1 -0.000081830 -0.000002318 -0.000000336 3 1 -0.000103915 -0.000000692 0.000015926 4 6 -0.001225294 -0.000008492 0.000184273 5 1 -0.000116083 -0.000000131 0.000025065 6 6 -0.001226123 0.000008386 0.000184836 7 6 -0.001145105 0.000011059 0.000130846 8 1 -0.000103994 0.000000670 0.000015992 9 1 -0.000116348 0.000000108 0.000025275 10 1 -0.000081552 0.000002324 -0.000000565 11 6 0.002287189 0.000065026 -0.000305982 12 6 0.002287356 -0.000064795 -0.000305964 13 1 0.000097731 -0.000030172 0.000106070 14 1 0.000287957 -0.000030597 -0.000156321 15 1 0.000287964 0.000030591 -0.000156351 16 1 0.000097739 0.000030218 0.000106044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287356 RMS 0.000590094 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 8.46818 # 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 -0.863458 -1.526833 0.628015 2 1 0 -0.305599 -1.147293 1.461171 3 1 0 -0.920676 -2.594978 0.543163 4 6 0 -1.450977 -0.738134 -0.253453 5 1 0 -1.992887 -1.188088 -1.065867 6 6 0 -1.451089 0.738081 -0.253287 7 6 0 -0.863495 1.526669 0.628230 8 1 0 -0.920909 2.594825 0.543640 9 1 0 -1.993236 1.188135 -1.065487 10 1 0 -0.305367 1.147027 1.461158 11 6 0 2.213471 0.657553 -0.388823 12 6 0 2.213686 -0.657341 -0.388476 13 1 0 1.767275 1.223208 -1.183033 14 1 0 2.653434 1.226527 0.408975 15 1 0 2.653834 -1.225749 0.409623 16 1 0 1.767679 -1.223558 -1.182391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072104 0.000000 3 H 1.073037 1.821222 0.000000 4 C 1.320685 2.102199 2.088944 0.000000 5 H 2.063878 3.038837 2.391224 1.075240 0.000000 6 C 2.500367 2.793948 3.467701 1.476215 2.159620 7 C 3.053502 2.855716 4.122922 2.500367 3.393435 8 H 4.122922 3.901784 5.189803 3.467701 4.248539 9 H 3.393434 3.832277 4.248539 2.159620 2.376223 10 H 2.855717 2.294320 3.901784 2.793948 3.832276 11 C 3.908068 3.609109 4.611988 3.923576 4.643084 12 C 3.355307 3.163550 3.800870 3.668040 4.293694 13 H 4.214662 4.111922 4.978290 3.881769 4.468433 14 H 4.471856 3.936752 5.234135 4.598358 5.440021 15 H 3.536904 3.141680 3.830110 4.186516 4.875501 16 H 3.208181 3.360464 3.476431 3.385012 3.762538 6 7 8 9 10 6 C 0.000000 7 C 1.320686 0.000000 8 H 2.088943 1.073037 0.000000 9 H 1.075240 2.063879 2.391224 0.000000 10 H 2.102198 1.072103 1.821222 3.038836 0.000000 11 C 3.667950 3.355217 3.800901 4.293690 3.163315 12 C 3.923781 3.908022 4.612062 4.643524 3.608673 13 H 3.384915 3.208382 3.476934 3.762512 3.360565 14 H 4.186201 3.536516 3.829661 4.875147 3.141323 15 H 4.598529 4.471599 5.233884 5.440409 3.936072 16 H 3.882232 4.214876 4.978729 4.469275 4.111635 11 12 13 14 15 11 C 0.000000 12 C 1.314895 0.000000 13 H 1.072299 2.089753 0.000000 14 H 1.074142 2.092431 1.822026 0.000000 15 H 2.092430 1.074142 3.052856 2.452276 0.000000 16 H 2.089752 1.072299 2.446767 3.052855 1.822028 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): 3.9980773 2.0935461 1.5597530 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 206.3517135154 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) = -231.652901793 A.U. after 9 cycles Convg = 0.1474D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-01 2.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 9.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 4.45D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-15 1.17D-08. Inverted reduced A of dimension 317 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 -0.001023172 -0.000007341 0.000093638 2 1 -0.000070256 -0.000001961 -0.000005060 3 1 -0.000092536 -0.000000446 0.000012401 4 6 -0.001145895 -0.000007355 0.000173604 5 1 -0.000110954 -0.000000028 0.000025918 6 6 -0.001146873 0.000007264 0.000174278 7 6 -0.001022496 0.000007220 0.000093238 8 1 -0.000092631 0.000000423 0.000012481 9 1 -0.000111259 0.000000000 0.000026177 10 1 -0.000069939 0.000001974 -0.000005342 11 6 0.002090238 0.000081549 -0.000258094 12 6 0.002090383 -0.000081336 -0.000258041 13 1 0.000088457 -0.000038010 0.000130956 14 1 0.000264238 -0.000038595 -0.000173530 15 1 0.000264239 0.000038575 -0.000173558 16 1 0.000088458 0.000038066 0.000130931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090383 RMS 0.000539932 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 8.73282 # 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 -0.873389 -1.526904 0.628801 2 1 0 -0.313187 -1.147375 1.460443 3 1 0 -0.931379 -2.595037 0.544428 4 6 0 -1.462317 -0.738235 -0.251726 5 1 0 -2.006244 -1.188133 -1.062815 6 6 0 -1.462440 0.738180 -0.251552 7 6 0 -0.873419 1.526740 0.629012 8 1 0 -0.931626 2.594883 0.544915 9 1 0 -2.006637 1.188178 -1.062405 10 1 0 -0.312909 1.147108 1.460398 11 6 0 2.233958 0.657580 -0.391246 12 6 0 2.234174 -0.657366 -0.390898 13 1 0 1.771471 1.223140 -1.176231 14 1 0 2.690242 1.226448 0.397473 15 1 0 2.690644 -1.225666 0.398121 16 1 0 1.771876 -1.223489 -1.175589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072146 0.000000 3 H 1.073028 1.821255 0.000000 4 C 1.320668 2.102241 2.088892 0.000000 5 H 2.063902 3.038904 2.391222 1.075235 0.000000 6 C 2.500522 2.794106 3.467844 1.476415 2.159757 7 C 3.053644 2.855876 4.123052 2.500522 3.393538 8 H 4.123052 3.901942 5.189920 3.467844 4.248624 9 H 3.393538 3.832407 4.248624 2.159757 2.376311 10 H 2.855876 2.294483 3.901942 2.794105 3.832406 11 C 3.932947 3.629677 4.634044 3.953507 4.673005 12 C 3.384203 3.186945 3.827549 3.699994 4.326006 13 H 4.220920 4.113051 4.984429 3.893467 4.483104 14 H 4.509315 3.973100 5.267018 4.639524 5.479016 15 H 3.584172 3.187107 3.875001 4.231663 4.918994 16 H 3.216413 3.361836 3.485282 3.398382 3.779968 6 7 8 9 10 6 C 0.000000 7 C 1.320668 0.000000 8 H 2.088891 1.073028 0.000000 9 H 1.075235 2.063903 2.391222 0.000000 10 H 2.102241 1.072145 1.821256 3.038903 0.000000 11 C 3.699914 3.384103 3.827592 4.326041 3.186652 12 C 3.953722 3.932895 4.634129 4.673481 3.629194 13 H 3.398293 3.216600 3.485794 3.779984 3.361879 14 H 4.231360 3.583778 3.874569 4.918676 3.186693 15 H 4.639706 4.509057 5.266781 5.479436 3.972381 16 H 3.893943 4.221129 4.984879 4.483984 4.112722 11 12 13 14 15 11 C 0.000000 12 C 1.314946 0.000000 13 H 1.072359 2.089771 0.000000 14 H 1.074189 2.092434 1.822277 0.000000 15 H 2.092434 1.074189 3.052886 2.452114 0.000000 16 H 2.089769 1.072359 2.446629 3.052885 1.822279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0004000 2.0597577 1.5404820 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 205.8606026779 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) = -231.653203303 A.U. after 9 cycles Convg = 0.1913D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-01 2.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 9.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-15 1.17D-08. Inverted reduced A of dimension 316 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 -0.000912382 -0.000004479 0.000059807 2 1 -0.000059860 -0.000001801 -0.000009528 3 1 -0.000082411 -0.000000271 0.000009289 4 6 -0.001071688 -0.000006689 0.000163582 5 1 -0.000106005 0.000000137 0.000026847 6 6 -0.001072855 0.000006617 0.000164397 7 6 -0.000911588 0.000004355 0.000059338 8 1 -0.000082525 0.000000245 0.000009388 9 1 -0.000106360 -0.000000174 0.000027171 10 1 -0.000059495 0.000001825 -0.000009881 11 6 0.001910069 0.000102403 -0.000214683 12 6 0.001910189 -0.000102203 -0.000214590 13 1 0.000083900 -0.000047867 0.000159801 14 1 0.000238563 -0.000048583 -0.000195344 15 1 0.000238556 0.000048546 -0.000195370 16 1 0.000083893 0.000047939 0.000159776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910189 RMS 0.000494636 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 8.99745 # 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 -0.882973 -1.526959 0.629300 2 1 0 -0.320068 -1.147435 1.459167 3 1 0 -0.941709 -2.595082 0.545406 4 6 0 -1.473804 -0.738329 -0.249965 5 1 0 -2.020123 -1.188180 -1.059465 6 6 0 -1.473941 0.738273 -0.249781 7 6 0 -0.882993 1.526794 0.629504 8 1 0 -0.941974 2.594926 0.545907 9 1 0 -2.020573 1.188224 -1.059014 10 1 0 -0.319730 1.147167 1.459081 11 6 0 2.254231 0.657607 -0.393412 12 6 0 2.254448 -0.657390 -0.393065 13 1 0 1.773718 1.223059 -1.167662 14 1 0 2.728609 1.226367 0.384711 15 1 0 2.729013 -1.225582 0.385360 16 1 0 1.774125 -1.223408 -1.167018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072185 0.000000 3 H 1.073021 1.821285 0.000000 4 C 1.320654 2.102287 2.088844 0.000000 5 H 2.063930 3.038973 2.391225 1.075230 0.000000 6 C 2.500661 2.794248 3.467975 1.476603 2.159890 7 C 3.053753 2.855998 4.123151 2.500661 3.393636 8 H 4.123151 3.902061 5.190008 3.467975 4.248707 9 H 3.393635 3.832526 4.248707 2.159890 2.376404 10 H 2.855999 2.294602 3.902061 2.794248 3.832525 11 C 3.957312 3.649280 4.655685 3.983399 4.703260 12 C 3.412446 3.209211 3.853673 3.731875 4.358644 13 H 4.224888 4.111376 4.988622 3.903283 4.496556 14 H 4.547983 4.010464 5.300993 4.682214 5.519614 15 H 3.632737 3.233583 3.921141 4.278402 4.964193 16 H 3.221656 3.359801 3.491367 3.409594 3.795935 6 7 8 9 10 6 C 0.000000 7 C 1.320654 0.000000 8 H 2.088843 1.073021 0.000000 9 H 1.075230 2.063931 2.391225 0.000000 10 H 2.102286 1.072184 1.821285 3.038972 0.000000 11 C 3.731810 3.412334 3.853733 4.358730 3.208844 12 C 3.983628 3.957252 4.655786 4.703784 3.648734 13 H 3.409519 3.221828 3.491894 3.796006 3.359771 14 H 4.278113 3.632334 3.920730 4.963923 3.233097 15 H 4.682409 4.547721 5.300774 5.520076 4.009694 16 H 3.903774 4.225089 4.989087 4.497484 4.110992 11 12 13 14 15 11 C 0.000000 12 C 1.314998 0.000000 13 H 1.072423 2.089783 0.000000 14 H 1.074243 2.092440 1.822550 0.000000 15 H 2.092440 1.074243 3.052918 2.451949 0.000000 16 H 2.089782 1.072423 2.446468 3.052917 1.822552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0034167 2.0271431 1.5216536 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 205.3855705018 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) = -231.653481748 A.U. after 9 cycles Convg = 0.2382D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-01 2.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 9.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 4.32D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-15 1.18D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812742 -0.000002262 0.000029480 2 1 -0.000050656 -0.000001795 -0.000013746 3 1 -0.000073420 -0.000000145 0.000006556 4 6 -0.001002714 -0.000006452 0.000154212 5 1 -0.000101203 0.000000359 0.000027854 6 6 -0.001004122 0.000006406 0.000155210 7 6 -0.000811792 0.000002125 0.000028919 8 1 -0.000073557 0.000000116 0.000006680 9 1 -0.000101618 -0.000000409 0.000028266 10 1 -0.000050232 0.000001834 -0.000014197 11 6 0.001746048 0.000128319 -0.000175541 12 6 0.001746135 -0.000128127 -0.000175400 13 1 0.000084973 -0.000060096 0.000193114 14 1 0.000209977 -0.000060898 -0.000222239 15 1 0.000209962 0.000060837 -0.000222261 16 1 0.000084958 0.000060189 0.000193093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746135 RMS 0.000454244 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 9.26208 # 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 -0.892181 -1.527003 0.629500 2 1 0 -0.326204 -1.147482 1.457323 3 1 0 -0.951651 -2.595117 0.546091 4 6 0 -1.485407 -0.738419 -0.248176 5 1 0 -2.034499 -1.188228 -1.055812 6 6 0 -1.485562 0.738361 -0.247979 7 6 0 -0.892189 1.526837 0.629696 8 1 0 -0.951939 2.594960 0.546609 9 1 0 -2.035024 1.188271 -1.055309 10 1 0 -0.325788 1.147213 1.457182 11 6 0 2.274235 0.657635 -0.395308 12 6 0 2.274451 -0.657415 -0.394959 13 1 0 1.773886 1.222965 -1.157076 14 1 0 2.768548 1.226284 0.370475 15 1 0 2.768952 -1.225495 0.371127 16 1 0 1.774292 -1.223314 -1.156430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072221 0.000000 3 H 1.073014 1.821311 0.000000 4 C 1.320643 2.102335 2.088800 0.000000 5 H 2.063961 3.039043 2.391232 1.075225 0.000000 6 C 2.500789 2.794382 3.468095 1.476780 2.160017 7 C 3.053840 2.856096 4.123230 2.500790 3.393728 8 H 4.123229 3.902155 5.190076 3.468095 4.248788 9 H 3.393727 3.832639 4.248788 2.160017 2.376499 10 H 2.856097 2.294695 3.902156 2.794381 3.832639 11 C 3.981088 3.667828 4.676854 4.013168 4.733779 12 C 3.439950 3.230251 3.879175 3.763594 4.391531 13 H 4.226356 4.106638 4.990699 3.911024 4.508648 14 H 4.587878 4.048888 5.336087 4.726407 5.561783 15 H 3.682602 3.281142 3.968546 4.326702 5.011057 16 H 3.223640 3.354033 3.494452 3.418433 3.810282 6 7 8 9 10 6 C 0.000000 7 C 1.320643 0.000000 8 H 2.088799 1.073015 0.000000 9 H 1.075225 2.063962 2.391232 0.000000 10 H 2.102334 1.072220 1.821312 3.039043 0.000000 11 C 3.763548 3.439823 3.879257 4.391683 3.229787 12 C 4.013415 3.981016 4.676975 4.734363 3.667200 13 H 3.418377 3.223793 3.495001 3.810426 3.353910 14 H 4.326432 3.682190 3.968163 5.010849 3.280564 15 H 4.726618 4.587607 5.335888 5.562299 4.048046 16 H 3.911535 4.226547 4.991182 4.509640 4.106179 11 12 13 14 15 11 C 0.000000 12 C 1.315050 0.000000 13 H 1.072492 2.089790 0.000000 14 H 1.074306 2.092450 1.822849 0.000000 15 H 2.092450 1.074306 3.052953 2.451780 0.000000 16 H 2.089788 1.072492 2.446279 3.052952 1.822850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0071646 1.9957446 1.5033018 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 204.9278316827 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) = -231.653739837 A.U. after 9 cycles Convg = 0.2847D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 9.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 4.24D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-15 1.17D-08. Inverted reduced A of dimension 317 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 -0.000723843 -0.000000476 0.000002548 2 1 -0.000042663 -0.000001909 -0.000017686 3 1 -0.000065470 -0.000000056 0.000004174 4 6 -0.000938899 -0.000006593 0.000145477 5 1 -0.000096506 0.000000630 0.000028916 6 6 -0.000940620 0.000006581 0.000146717 7 6 -0.000722684 0.000000314 0.000001865 8 1 -0.000065636 0.000000021 0.000004331 9 1 -0.000096996 -0.000000698 0.000029449 10 1 -0.000042168 0.000001970 -0.000018272 11 6 0.001597615 0.000159877 -0.000140546 12 6 0.001597661 -0.000159689 -0.000140347 13 1 0.000092682 -0.000074976 0.000231112 14 1 0.000177446 -0.000075803 -0.000254409 15 1 0.000177424 0.000075711 -0.000254424 16 1 0.000092657 0.000075099 0.000231096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597661 RMS 0.000418907 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 9.52670 # 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 -0.900990 -1.527041 0.629396 2 1 0 -0.331577 -1.147523 1.454906 3 1 0 -0.961189 -2.595146 0.546481 4 6 0 -1.497082 -0.738503 -0.246367 5 1 0 -2.049324 -1.188276 -1.051866 6 6 0 -1.497262 0.738445 -0.246152 7 6 0 -0.900981 1.526873 0.629582 8 1 0 -0.961508 2.594987 0.547022 9 1 0 -2.049947 1.188317 -1.051293 10 1 0 -0.331059 1.147253 1.454692 11 6 0 2.293907 0.657662 -0.396921 12 6 0 2.294124 -0.657441 -0.396570 13 1 0 1.771895 1.222856 -1.144222 14 1 0 2.810007 1.226201 0.354538 15 1 0 2.810410 -1.225408 0.355193 16 1 0 1.772301 -1.223203 -1.143573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072255 0.000000 3 H 1.073009 1.821335 0.000000 4 C 1.320636 2.102387 2.088759 0.000000 5 H 2.063995 3.039116 2.391241 1.075219 0.000000 6 C 2.500909 2.794511 3.468208 1.476948 2.160139 7 C 3.053913 2.856181 4.123296 2.500910 3.393817 8 H 4.123295 3.902236 5.190134 3.468208 4.248867 9 H 3.393815 3.832750 4.248867 2.160139 2.376593 10 H 2.856183 2.294776 3.902239 2.794511 3.832750 11 C 4.004200 3.685258 4.697491 4.042715 4.764462 12 C 3.466635 3.249992 3.903986 3.795046 4.424561 13 H 4.225158 4.098629 4.990527 3.916540 4.519270 14 H 4.628972 4.088389 5.372285 4.772019 5.605423 15 H 3.733719 3.329792 4.017179 4.376464 5.059467 16 H 3.222145 3.344268 3.494350 3.424731 3.822885 6 7 8 9 10 6 C 0.000000 7 C 1.320636 0.000000 8 H 2.088758 1.073009 0.000000 9 H 1.075219 2.063996 2.391241 0.000000 10 H 2.102386 1.072255 1.821336 3.039116 0.000000 11 C 3.795026 3.466489 3.904099 4.424801 3.249403 12 C 4.042985 4.004111 4.697637 4.765127 3.684519 13 H 3.424701 3.222278 3.494932 3.823128 3.344023 14 H 4.376220 3.733294 4.016834 5.059342 3.329094 15 H 4.772250 4.628689 5.372112 5.606009 4.087450 16 H 3.917075 4.225333 4.991032 4.520346 4.098069 11 12 13 14 15 11 C 0.000000 12 C 1.315103 0.000000 13 H 1.072566 2.089790 0.000000 14 H 1.074377 2.092464 1.823175 0.000000 15 H 2.092464 1.074377 3.052991 2.451608 0.000000 16 H 2.089788 1.072566 2.446059 3.052990 1.823177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0116731 1.9656037 1.4854625 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 204.4886116966 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) = -231.653980186 A.U. after 9 cycles Convg = 0.3301D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 9.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 4.15D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-15 1.18D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645383 0.000001000 -0.000020983 2 1 -0.000035900 -0.000002113 -0.000021272 3 1 -0.000058490 0.000000004 0.000002122 4 6 -0.000880040 -0.000007037 0.000137318 5 1 -0.000091874 0.000000935 0.000029969 6 6 -0.000882175 0.000007072 0.000138882 7 6 -0.000643942 -0.000001206 -0.000021830 8 1 -0.000058693 -0.000000047 0.000002325 9 1 -0.000092457 -0.000001032 0.000030670 10 1 -0.000035316 0.000002205 -0.000022046 11 6 0.001464212 0.000197308 -0.000109640 12 6 0.001464205 -0.000197118 -0.000109370 13 1 0.000107981 -0.000092623 0.000273489 14 1 0.000139976 -0.000093404 -0.000291558 15 1 0.000139948 0.000093270 -0.000291561 16 1 0.000107947 0.000092786 0.000273485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464212 RMS 0.000388869 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 9.79132 # 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 -0.909386 -1.527075 0.628994 2 1 0 -0.336204 -1.147565 1.451938 3 1 0 -0.970314 -2.595174 0.546579 4 6 0 -1.508780 -0.738584 -0.244549 5 1 0 -2.064518 -1.188322 -1.047652 6 6 0 -1.508994 0.738524 -0.244309 7 6 0 -0.909356 1.526906 0.629166 8 1 0 -0.970675 2.595013 0.547153 9 1 0 -2.065273 1.188361 -1.046983 10 1 0 -0.335548 1.147294 1.451626 11 6 0 2.313190 0.657690 -0.398249 12 6 0 2.313405 -0.657466 -0.397894 13 1 0 1.767753 1.222728 -1.128866 14 1 0 2.852857 1.226116 0.336671 15 1 0 2.853257 -1.225319 0.337332 16 1 0 1.768157 -1.223074 -1.128212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072288 0.000000 3 H 1.073005 1.821357 0.000000 4 C 1.320632 2.102443 2.088721 0.000000 5 H 2.064031 3.039190 2.391252 1.075213 0.000000 6 C 2.501025 2.794641 3.468317 1.477108 2.160255 7 C 3.053981 2.856265 4.123357 2.501026 3.393904 8 H 4.123356 3.902317 5.190187 3.468316 4.248944 9 H 3.393901 3.832862 4.248942 2.160255 2.376684 10 H 2.856268 2.294860 3.902321 2.794641 3.832862 11 C 4.026589 3.701543 4.717543 4.071935 4.795186 12 C 3.492434 3.268410 3.928046 3.826120 4.457600 13 H 4.221204 4.087233 4.988036 3.919749 4.528362 14 H 4.671186 4.128958 5.409524 4.818894 5.650348 15 H 3.785975 3.379505 4.066937 4.427512 5.109213 16 H 3.217052 3.330346 3.490960 3.428397 3.833678 6 7 8 9 10 6 C 0.000000 7 C 1.320633 0.000000 8 H 2.088720 1.073005 0.000000 9 H 1.075214 2.064033 2.391251 0.000000 10 H 2.102442 1.072287 1.821359 3.039190 0.000000 11 C 3.826136 3.492265 3.928202 4.457959 3.267653 12 C 4.072236 4.026477 4.717723 4.795957 3.700653 13 H 3.428405 3.217159 3.491589 3.834054 3.329940 14 H 4.427304 3.785534 4.066642 5.109200 3.378648 15 H 4.819151 4.670885 5.409382 5.651028 4.127883 16 H 3.920314 4.221355 4.988570 4.529547 4.086536 11 12 13 14 15 11 C 0.000000 12 C 1.315156 0.000000 13 H 1.072647 2.089781 0.000000 14 H 1.074456 2.092481 1.823530 0.000000 15 H 2.092481 1.074456 3.053030 2.451435 0.000000 16 H 2.089780 1.072647 2.445802 3.053029 1.823531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0169549 1.9367527 1.4681694 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 204.0689754549 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) = -231.654205274 A.U. after 9 cycles Convg = 0.3738D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 9.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.07D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-15 1.17D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.44 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 -0.000577102 0.000002212 -0.000041000 2 1 -0.000030369 -0.000002370 -0.000024372 3 1 -0.000052417 0.000000039 0.000000384 4 6 -0.000825789 -0.000007673 0.000129620 5 1 -0.000087264 0.000001253 0.000030901 6 6 -0.000828476 0.000007775 0.000131623 7 6 -0.000575277 -0.000002486 -0.000042070 8 1 -0.000052669 -0.000000095 0.000000650 9 1 -0.000087967 -0.000001392 0.000031838 10 1 -0.000029673 0.000002507 -0.000025409 11 6 0.001345205 0.000240273 -0.000082801 12 6 0.001345125 -0.000240073 -0.000082444 13 1 0.000131568 -0.000112880 0.000319204 14 1 0.000096804 -0.000113542 -0.000332681 15 1 0.000096773 0.000113356 -0.000332662 16 1 0.000131528 0.000113097 0.000319221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345205 RMS 0.000364395 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.05593 # 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 -0.917372 -1.527111 0.628313 2 1 0 -0.340142 -1.147614 1.448470 3 1 0 -0.979027 -2.595203 0.546401 4 6 0 -1.520443 -0.738661 -0.242734 5 1 0 -2.079969 -1.188365 -1.043212 6 6 0 -1.520701 0.738600 -0.242461 7 6 0 -0.917312 1.526939 0.628466 8 1 0 -0.979444 2.595040 0.547018 9 1 0 -2.080903 1.188403 -1.042413 10 1 0 -0.339299 1.147342 1.448023 11 6 0 2.332032 0.657718 -0.399297 12 6 0 2.332244 -0.657491 -0.398938 13 1 0 1.761570 1.222581 -1.110815 14 1 0 2.896884 1.226032 0.316666 15 1 0 2.897279 -1.225231 0.317336 16 1 0 1.761969 -1.222925 -1.110152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072320 0.000000 3 H 1.073001 1.821377 0.000000 4 C 1.320632 2.102504 2.088687 0.000000 5 H 2.064068 3.039266 2.391262 1.075207 0.000000 6 C 2.501139 2.794775 3.468422 1.477260 2.160365 7 C 3.054050 2.856356 4.123421 2.501140 3.393989 8 H 4.123419 3.902407 5.190242 3.468421 4.249017 9 H 3.393986 3.832977 4.249015 2.160365 2.376768 10 H 2.856360 2.294957 3.902412 2.794775 3.832977 11 C 4.048220 3.716716 4.736976 4.100725 4.825806 12 C 3.517313 3.285542 3.951317 3.856707 4.490495 13 H 4.214511 4.072463 4.983243 3.920669 4.535930 14 H 4.714389 4.170553 5.447687 4.866797 5.696284 15 H 3.839192 3.430216 4.117649 4.479586 5.159985 16 H 3.208372 3.312263 3.484303 3.429454 3.842677 6 7 8 9 10 6 C 0.000000 7 C 1.320633 0.000000 8 H 2.088685 1.073001 0.000000 9 H 1.075207 2.064070 2.391261 0.000000 10 H 2.102503 1.072319 1.821379 3.039266 0.000000 11 C 3.856772 3.517112 3.951531 4.491015 3.284560 12 C 4.101066 4.048075 4.737201 4.826723 3.715620 13 H 3.429516 3.208449 3.484998 3.843233 3.311641 14 H 4.479427 3.838731 4.117422 5.160123 3.429146 15 H 4.867088 4.714059 5.447587 5.697090 4.169292 16 H 3.921274 4.214628 4.983815 4.537262 4.071579 11 12 13 14 15 11 C 0.000000 12 C 1.315209 0.000000 13 H 1.072733 2.089763 0.000000 14 H 1.074542 2.092502 1.823911 0.000000 15 H 2.092502 1.074542 3.053070 2.451263 0.000000 16 H 2.089762 1.072733 2.445506 3.053069 1.823912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0229969 1.9092037 1.4514486 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 203.6696097296 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) = -231.654417376 A.U. after 9 cycles Convg = 0.4142D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 9.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518719 0.000003145 -0.000057293 2 1 -0.000026047 -0.000002632 -0.000026799 3 1 -0.000047194 0.000000052 -0.000001052 4 6 -0.000775624 -0.000008354 0.000122200 5 1 -0.000082643 0.000001552 0.000031550 6 6 -0.000779056 0.000008551 0.000124808 7 6 -0.000516366 -0.000003523 -0.000058670 8 1 -0.000047509 -0.000000126 -0.000000699 9 1 -0.000083501 -0.000001751 0.000032815 10 1 -0.000025208 0.000002833 -0.000028204 11 6 0.001239809 0.000287697 -0.000060020 12 6 0.001239628 -0.000287479 -0.000059553 13 1 0.000163635 -0.000135237 0.000366352 14 1 0.000047615 -0.000135728 -0.000375947 15 1 0.000047587 0.000135476 -0.000375894 16 1 0.000163593 0.000135524 0.000366406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239809 RMS 0.000345622 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.32055 # 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 -0.924972 -1.527150 0.627385 2 1 0 -0.343498 -1.147676 1.444590 3 1 0 -0.987344 -2.595236 0.545971 4 6 0 -1.532010 -0.738735 -0.240938 5 1 0 -2.095540 -1.188404 -1.038612 6 6 0 -1.532329 0.738672 -0.240620 7 6 0 -0.924872 1.526977 0.627513 8 1 0 -0.987837 2.595070 0.546649 9 1 0 -2.096716 1.188440 -1.037634 10 1 0 -0.342401 1.147402 1.443959 11 6 0 2.350402 0.657746 -0.400085 12 6 0 2.350611 -0.657515 -0.399719 13 1 0 1.753577 1.222413 -1.089940 14 1 0 2.941791 1.225949 0.294346 15 1 0 2.942177 -1.225144 0.295030 16 1 0 1.753968 -1.222753 -1.089263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072351 0.000000 3 H 1.072998 1.821396 0.000000 4 C 1.320636 2.102569 2.088656 0.000000 5 H 2.064104 3.039342 2.391271 1.075199 0.000000 6 C 2.501253 2.794917 3.468527 1.477407 2.160468 7 C 3.054127 2.856462 4.123492 2.501254 3.394073 8 H 4.123490 3.902514 5.190306 3.468526 4.249086 9 H 3.394069 3.833098 4.249084 2.160467 2.376845 10 H 2.856468 2.295078 3.902521 2.794917 3.833099 11 C 4.069096 3.730881 4.755782 4.128996 4.856170 12 C 3.541278 3.301507 3.973793 3.886715 4.523083 13 H 4.205226 4.054489 4.976273 3.919437 4.542067 14 H 4.758395 4.213108 5.486608 4.915425 5.742873 15 H 3.893136 3.481832 4.169084 4.532351 5.211387 16 H 3.196288 3.290199 3.474549 3.428058 3.849995 6 7 8 9 10 6 C 0.000000 7 C 1.320637 0.000000 8 H 2.088654 1.072999 0.000000 9 H 1.075200 2.064107 2.391270 0.000000 10 H 2.102569 1.072350 1.821399 3.039343 0.000000 11 C 3.886847 3.541036 3.974088 4.523822 3.300220 12 C 4.129391 4.068906 4.756065 4.857283 3.729502 13 H 3.428196 3.196325 3.475337 3.850798 3.289285 14 H 4.532260 3.892646 4.168948 5.211730 3.480474 15 H 4.915761 4.758023 5.486562 5.743851 4.211588 16 H 3.920094 4.205296 4.976895 4.543598 4.053346 11 12 13 14 15 11 C 0.000000 12 C 1.315262 0.000000 13 H 1.072822 2.089733 0.000000 14 H 1.074631 2.092525 1.824312 0.000000 15 H 2.092525 1.074630 3.053105 2.451094 0.000000 16 H 2.089731 1.072822 2.445166 3.053104 1.824312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0297525 1.8829386 1.4353119 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 203.2905989904 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) = -231.654618481 A.U. after 9 cycles Convg = 0.4491D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469871 0.000003741 -0.000069579 2 1 -0.000022886 -0.000002848 -0.000028326 3 1 -0.000042758 0.000000045 -0.000002197 4 6 -0.000728847 -0.000008904 0.000114816 5 1 -0.000077975 0.000001793 0.000031715 6 6 -0.000733294 0.000009236 0.000118261 7 6 -0.000466791 -0.000004272 -0.000071382 8 1 -0.000043158 -0.000000145 -0.000001723 9 1 -0.000079040 -0.000002076 0.000033437 10 1 -0.000021857 0.000003137 -0.000030241 11 6 0.001147041 0.000337756 -0.000041276 12 6 0.001146718 -0.000337506 -0.000040665 13 1 0.000203654 -0.000158816 0.000412242 14 1 -0.000007271 -0.000159136 -0.000418772 15 1 -0.000007286 0.000158798 -0.000418665 16 1 0.000203623 0.000159196 0.000412356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147041 RMS 0.000332372 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 10.58516 # 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 -0.932233 -1.527196 0.626261 2 1 0 -0.346431 -1.147754 1.440424 3 1 0 -0.995298 -2.595275 0.545327 4 6 0 -1.543422 -0.738806 -0.239179 5 1 0 -2.111067 -1.188438 -1.033939 6 6 0 -1.543825 0.738742 -0.238798 7 6 0 -0.932077 1.527020 0.626352 8 1 0 -0.995897 2.595105 0.546089 9 1 0 -2.112576 1.188472 -1.032712 10 1 0 -0.344984 1.147477 1.439537 11 6 0 2.368294 0.657774 -0.400648 12 6 0 2.368496 -0.657539 -0.400270 13 1 0 1.744126 1.222222 -1.066196 14 1 0 2.987216 1.225871 0.269592 15 1 0 2.987590 -1.225061 0.270297 16 1 0 1.744504 -1.222559 -1.065498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072381 0.000000 3 H 1.072996 1.821413 0.000000 4 C 1.320643 2.102640 2.088629 0.000000 5 H 2.064139 3.039419 2.391278 1.075189 0.000000 6 C 2.501369 2.795068 3.468632 1.477548 2.160564 7 C 3.054216 2.856590 4.123576 2.501370 3.394156 8 H 4.123573 3.902645 5.190381 3.468630 4.249152 9 H 3.394150 3.833226 4.249148 2.160563 2.376911 10 H 2.856599 2.295232 3.902655 2.795068 3.833227 11 C 4.089269 3.744223 4.773987 4.156685 4.886127 12 C 3.564391 3.316518 3.995509 3.916077 4.555203 13 H 4.193639 4.033653 4.967367 3.916320 4.546959 14 H 4.802986 4.256541 5.526085 4.964422 5.789695 15 H 3.947532 3.534242 4.220963 4.585421 5.262953 16 H 3.181159 3.264544 3.462026 3.424511 3.855851 6 7 8 9 10 6 C 0.000000 7 C 1.320644 0.000000 8 H 2.088626 1.072997 0.000000 9 H 1.075191 2.064143 2.391277 0.000000 10 H 2.102639 1.072381 1.821418 3.039421 0.000000 11 C 3.916303 3.564094 3.995916 4.556243 3.314811 12 C 4.157154 4.089014 4.774351 4.887509 3.742452 13 H 3.424757 3.181145 3.462946 3.856995 3.263229 14 H 4.585421 3.947002 4.220953 5.263580 3.532489 15 H 4.964818 4.802553 5.526111 5.790913 4.254658 16 H 3.917045 4.193641 4.968055 4.548759 4.032150 11 12 13 14 15 11 C 0.000000 12 C 1.315313 0.000000 13 H 1.072913 2.089688 0.000000 14 H 1.074719 2.092549 1.824724 0.000000 15 H 2.092549 1.074718 3.053132 2.450933 0.000000 16 H 2.089687 1.072913 2.444781 3.053131 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0371372 1.8579012 1.4197531 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 202.9312459580 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) = -231.654810198 A.U. after 9 cycles Convg = 0.4676D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.21D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 3.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430085 0.000003930 -0.000077541 2 1 -0.000020816 -0.000002961 -0.000028714 3 1 -0.000039040 0.000000018 -0.000003060 4 6 -0.000684580 -0.000009146 0.000107168 5 1 -0.000073220 0.000001933 0.000031181 6 6 -0.000690425 0.000009664 0.000111781 7 6 -0.000425992 -0.000004678 -0.000079940 8 1 -0.000039555 -0.000000152 -0.000002419 9 1 -0.000074568 -0.000002332 0.000033535 10 1 -0.000019526 0.000003371 -0.000031331 11 6 0.001065692 0.000388048 -0.000026523 12 6 0.001065165 -0.000387750 -0.000025716 13 1 0.000250296 -0.000182451 0.000453692 14 1 -0.000066830 -0.000182680 -0.000458103 15 1 -0.000066810 0.000182232 -0.000457913 16 1 0.000250293 0.000182956 0.000453903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065692 RMS 0.000323995 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 10.84978 # 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 -0.939229 -1.527251 0.625003 2 1 0 -0.349149 -1.147851 1.436132 3 1 0 -1.002941 -2.595323 0.544513 4 6 0 -1.554626 -0.738874 -0.237478 5 1 0 -2.126370 -1.188465 -1.029301 6 6 0 -1.555144 0.738809 -0.237008 7 6 0 -0.938994 1.527070 0.625044 8 1 0 -1.003684 2.595148 0.545394 9 1 0 -2.128342 1.188498 -1.027726 10 1 0 -0.347216 1.147570 1.434887 11 6 0 2.385733 0.657801 -0.401029 12 6 0 2.385925 -0.657561 -0.400634 13 1 0 1.733669 1.222009 -1.039633 14 1 0 3.032758 1.225800 0.242349 15 1 0 3.033113 -1.224984 0.243086 16 1 0 1.734029 -1.222340 -1.038903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072413 0.000000 3 H 1.072994 1.821429 0.000000 4 C 1.320653 2.102715 2.088605 0.000000 5 H 2.064171 3.039494 2.391283 1.075178 0.000000 6 C 2.501488 2.795230 3.468738 1.477683 2.160651 7 C 3.054321 2.856744 4.123676 2.501490 3.394238 8 H 4.123671 3.902803 5.190471 3.468736 4.249213 9 H 3.394230 3.833361 4.249208 2.160650 2.376965 10 H 2.856756 2.295422 3.902818 2.795231 3.833363 11 C 4.108840 3.757009 4.791657 4.183763 4.915536 12 C 3.586773 3.330874 4.016546 3.944765 4.586707 13 H 4.180171 4.010459 4.956872 3.911700 4.550868 14 H 4.847926 4.300770 5.565892 5.013409 5.836297 15 H 4.002090 3.587339 4.272987 4.638382 5.314185 16 H 3.163520 3.235889 3.447215 3.419250 3.860559 6 7 8 9 10 6 C 0.000000 7 C 1.320655 0.000000 8 H 2.088601 1.072995 0.000000 9 H 1.075180 2.064177 2.391281 0.000000 10 H 2.102715 1.072412 1.821436 3.039498 0.000000 11 C 3.945121 3.586400 4.017110 4.588165 3.328584 12 C 4.184333 4.108493 4.792131 4.917294 3.754690 13 H 3.419647 3.163439 3.448321 3.862175 3.234019 14 H 4.638512 4.001504 4.273150 5.315208 3.585037 15 H 5.013888 4.847405 5.566015 5.837849 4.298375 16 H 3.912518 4.180075 4.957648 4.553040 4.008453 11 12 13 14 15 11 C 0.000000 12 C 1.315362 0.000000 13 H 1.073002 2.089627 0.000000 14 H 1.074802 2.092574 1.825137 0.000000 15 H 2.092574 1.074801 3.053145 2.450783 0.000000 16 H 2.089625 1.073001 2.444350 3.053145 1.825136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0450277 1.8339952 1.4047445 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 202.5899847715 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) = -231.654993683 A.U. after 9 cycles Convg = 0.4953D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 2.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398741 0.000003650 -0.000080851 2 1 -0.000019765 -0.000002925 -0.000027753 3 1 -0.000035959 -0.000000023 -0.000003653 4 6 -0.000641788 -0.000008930 0.000098923 5 1 -0.000068319 0.000001935 0.000029736 6 6 -0.000649575 0.000009702 0.000105179 7 6 -0.000393231 -0.000004703 -0.000084092 8 1 -0.000036633 -0.000000160 -0.000002780 9 1 -0.000070068 -0.000002489 0.000032967 10 1 -0.000018102 0.000003494 -0.000031333 11 6 0.000994337 0.000435926 -0.000015692 12 6 0.000993513 -0.000435554 -0.000014612 13 1 0.000301494 -0.000204847 0.000487488 14 1 -0.000129400 -0.000205175 -0.000490849 15 1 -0.000129315 0.000204578 -0.000490530 16 1 0.000301552 0.000205521 0.000487851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994337 RMS 0.000319357 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 11.11440 # 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 -0.946056 -1.527315 0.623687 2 1 0 -0.351907 -1.147969 1.431909 3 1 0 -1.010338 -2.595380 0.543581 4 6 0 -1.565575 -0.738939 -0.235858 5 1 0 -2.141257 -1.188486 -1.024829 6 6 0 -1.566256 0.738872 -0.235261 7 6 0 -0.945710 1.527129 0.623656 8 1 0 -1.011282 2.595197 0.544630 9 1 0 -2.143880 1.188519 -1.022759 10 1 0 -0.349290 1.147680 1.430156 11 6 0 2.402773 0.657828 -0.401287 12 6 0 2.402951 -0.657580 -0.400866 13 1 0 1.722734 1.221776 -1.010403 14 1 0 3.078004 1.225738 0.212637 15 1 0 3.078332 -1.224913 0.213422 16 1 0 1.723065 -1.222099 -1.009623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072445 0.000000 3 H 1.072992 1.821444 0.000000 4 C 1.320666 2.102794 2.088584 0.000000 5 H 2.064199 3.039569 2.391284 1.075164 0.000000 6 C 2.501609 2.795402 3.468844 1.477812 2.160730 7 C 3.054444 2.856925 4.123793 2.501612 3.394319 8 H 4.123786 3.902990 5.190577 3.468842 4.249271 9 H 3.394308 3.833502 4.249262 2.160728 2.377008 10 H 2.856943 2.295651 3.903012 2.795404 3.833506 11 C 4.127963 3.769585 4.808894 4.210239 4.944278 12 C 3.608600 3.344964 4.037027 3.972788 4.617468 13 H 4.165356 3.985563 4.945223 3.906059 4.554118 14 H 4.892986 4.345733 5.605801 5.062008 5.882217 15 H 4.056533 3.641039 4.324858 4.690830 5.364578 16 H 3.144053 3.205009 3.430720 3.412816 3.864498 6 7 8 9 10 6 C 0.000000 7 C 1.320668 0.000000 8 H 2.088580 1.072993 0.000000 9 H 1.075167 2.064207 2.391281 0.000000 10 H 2.102794 1.072445 1.821453 3.039574 0.000000 11 C 3.973327 3.608120 4.037812 4.619514 3.341854 12 C 4.210951 4.127484 4.809522 4.946564 3.766488 13 H 3.413429 3.143881 3.432092 3.866776 3.202359 14 H 4.691140 4.055866 4.325262 5.366158 3.637965 15 H 5.062605 4.892335 5.606057 5.884241 4.342607 16 H 3.907004 4.165119 4.946120 4.556810 3.982842 11 12 13 14 15 11 C 0.000000 12 C 1.315408 0.000000 13 H 1.073086 2.089547 0.000000 14 H 1.074876 2.092598 1.825540 0.000000 15 H 2.092597 1.074875 3.053143 2.450651 0.000000 16 H 2.089546 1.073085 2.443875 3.053143 1.825539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0532646 1.8110874 1.3902389 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 202.2644060941 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) = -231.655169592 A.U. after 9 cycles Convg = 0.5017D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-01 2.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.79D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.66 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 -0.000375104 0.000002885 -0.000079240 2 1 -0.000019667 -0.000002709 -0.000025287 3 1 -0.000033419 -0.000000078 -0.000003989 4 6 -0.000599332 -0.000008154 0.000089708 5 1 -0.000063175 0.000001776 0.000027229 6 6 -0.000609854 0.000009268 0.000098302 7 6 -0.000367589 -0.000004363 -0.000083686 8 1 -0.000034318 -0.000000169 -0.000002790 9 1 -0.000065507 -0.000002535 0.000031669 10 1 -0.000017448 0.000003482 -0.000030179 11 6 0.000931368 0.000478845 -0.000008704 12 6 0.000930097 -0.000478365 -0.000007227 13 1 0.000354639 -0.000224742 0.000510839 14 1 -0.000192856 -0.000225482 -0.000514302 15 1 -0.000192651 0.000224679 -0.000513785 16 1 0.000354816 0.000225660 0.000511442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931368 RMS 0.000316993 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 11.37902 # 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 -0.952831 -1.527390 0.622400 2 1 0 -0.355004 -1.148107 1.427980 3 1 0 -1.017564 -2.595447 0.542583 4 6 0 -1.576231 -0.739001 -0.234345 5 1 0 -2.155522 -1.188500 -1.020676 6 6 0 -1.577144 0.738933 -0.233567 7 6 0 -0.952326 1.527194 0.622267 8 1 0 -1.018793 2.595251 0.543876 9 1 0 -2.159073 1.188534 -1.017893 10 1 0 -0.351410 1.147806 1.425496 11 6 0 2.419498 0.657855 -0.401486 12 6 0 2.419655 -0.657595 -0.401026 13 1 0 1.711885 1.221525 -0.978755 14 1 0 3.122557 1.225689 0.180549 15 1 0 3.122845 -1.224852 0.181409 16 1 0 1.712176 -1.221837 -0.977897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072479 0.000000 3 H 1.072990 1.821457 0.000000 4 C 1.320680 2.102876 2.088568 0.000000 5 H 2.064222 3.039640 2.391281 1.075148 0.000000 6 C 2.501732 2.795583 3.468952 1.477934 2.160801 7 C 3.054584 2.857132 4.123927 2.501736 3.394397 8 H 4.123916 3.903203 5.190699 3.468948 4.249323 9 H 3.394382 3.833648 4.249311 2.160797 2.377038 10 H 2.857157 2.295918 3.903235 2.795586 3.833654 11 C 4.146835 3.782368 4.825830 4.236153 4.972246 12 C 3.630097 3.359255 4.057110 4.000189 4.647372 13 H 4.149812 3.959742 4.932914 3.899938 4.557062 14 H 4.937961 4.391403 5.645596 5.109867 5.927003 15 H 4.110613 3.695303 4.376296 4.742385 5.413639 16 H 3.123551 3.172839 3.413231 3.405821 3.868078 6 7 8 9 10 6 C 0.000000 7 C 1.320683 0.000000 8 H 2.088562 1.072991 0.000000 9 H 1.075152 2.064232 2.391278 0.000000 10 H 2.102877 1.072480 1.821470 3.039647 0.000000 11 C 4.000989 3.629465 4.058209 4.650257 3.354974 12 C 4.237066 4.146165 4.826673 4.975286 3.778155 13 H 3.406745 3.123256 3.414987 3.871297 3.169076 14 H 4.742953 4.109828 4.377041 5.416019 3.691125 15 H 5.110631 4.937118 5.646038 5.929707 4.387221 16 H 3.901060 4.149369 4.933979 4.560489 3.955995 11 12 13 14 15 11 C 0.000000 12 C 1.315450 0.000000 13 H 1.073163 2.089450 0.000000 14 H 1.074938 2.092620 1.825923 0.000000 15 H 2.092618 1.074936 3.053121 2.450541 0.000000 16 H 2.089449 1.073162 2.443362 3.053122 1.825921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0616568 1.7890166 1.3761726 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 201.9513801824 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) = -231.655338071 A.U. after 9 cycles Convg = 0.4961D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-01 2.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.74D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358309 0.000001660 -0.000072500 2 1 -0.000020492 -0.000002310 -0.000021257 3 1 -0.000031314 -0.000000136 -0.000004089 4 6 -0.000555999 -0.000006787 0.000079132 5 1 -0.000057653 0.000001452 0.000023550 6 6 -0.000570435 0.000008352 0.000091094 7 6 -0.000347925 -0.000003721 -0.000078698 8 1 -0.000032537 -0.000000195 -0.000002429 9 1 -0.000060868 -0.000002471 0.000029660 10 1 -0.000017413 0.000003334 -0.000027933 11 6 0.000875041 0.000514603 -0.000005474 12 6 0.000873081 -0.000513961 -0.000003399 13 1 0.000406783 -0.000241033 0.000521696 14 1 -0.000254778 -0.000242618 -0.000526423 15 1 -0.000254363 0.000241511 -0.000525603 16 1 0.000407180 0.000242318 0.000522672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875041 RMS 0.000315344 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 11.64363 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959691 -1.527474 0.621239 2 1 0 -0.358788 -1.148265 1.424610 3 1 0 -1.024700 -2.595524 0.541574 4 6 0 -1.586554 -0.739059 -0.232975 5 1 0 -2.168933 -1.188506 -1.017027 6 6 0 -1.587804 0.738989 -0.231929 7 6 0 -0.958951 1.527264 0.620957 8 1 0 -1.026341 2.595309 0.543225 9 1 0 -2.173835 1.188545 -1.013198 10 1 0 -0.353770 1.147943 1.421058 11 6 0 2.436012 0.657881 -0.401701 12 6 0 2.436139 -0.657606 -0.401178 13 1 0 1.701697 1.221260 -0.945033 14 1 0 3.166055 1.225657 0.146258 15 1 0 3.166287 -1.224801 0.147237 16 1 0 1.701926 -1.221559 -0.944050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072515 0.000000 3 H 1.072987 1.821469 0.000000 4 C 1.320696 2.102961 2.088556 0.000000 5 H 2.064239 3.039709 2.391276 1.075130 0.000000 6 C 2.501855 2.795770 3.469058 1.478049 2.160862 7 C 3.054738 2.857361 4.124076 2.501860 3.394473 8 H 4.124060 3.903437 5.190833 3.469054 4.249371 9 H 3.394450 3.833795 4.249353 2.160857 2.377059 10 H 2.857396 2.296217 3.903484 2.795775 3.833806 11 C 4.165691 3.795852 4.842617 4.261566 4.999329 12 C 3.651529 3.374295 4.076974 4.027031 4.676303 13 H 4.134215 3.933886 4.920476 3.893902 4.560036 14 H 4.982682 4.437816 5.685079 5.156667 5.970219 15 H 4.164130 3.750159 4.427048 4.792702 5.460897 16 H 3.102889 3.140457 3.395490 3.398902 3.871688 6 7 8 9 10 6 C 0.000000 7 C 1.320699 0.000000 8 H 2.088547 1.072989 0.000000 9 H 1.075135 2.064252 2.391272 0.000000 10 H 2.102962 1.072516 1.821486 3.039719 0.000000 11 C 4.028213 3.650676 4.078530 4.680409 3.368308 12 C 4.262773 4.164739 4.843771 5.003469 3.790005 13 H 3.400282 3.102420 3.397810 3.876270 3.135076 14 H 4.793647 4.163170 4.428287 5.464444 3.744372 15 H 5.157675 4.981552 5.685787 5.973922 4.432080 16 H 3.895278 4.133466 4.921780 4.564527 3.928634 11 12 13 14 15 11 C 0.000000 12 C 1.315487 0.000000 13 H 1.073231 2.089335 0.000000 14 H 1.074984 2.092640 1.826275 0.000000 15 H 2.092636 1.074981 3.053079 2.450457 0.000000 16 H 2.089335 1.073229 2.442819 3.053082 1.826272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0699857 1.7676044 1.3624716 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 201.6472423312 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) = -231.655498804 A.U. after 9 cycles Convg = 0.4800D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347426 0.000000049 -0.000060536 2 1 -0.000022271 -0.000001761 -0.000015710 3 1 -0.000029517 -0.000000184 -0.000003982 4 6 -0.000510559 -0.000004871 0.000066758 5 1 -0.000051560 0.000000986 0.000018663 6 6 -0.000530714 0.000007011 0.000083650 7 6 -0.000332862 -0.000002900 -0.000069330 8 1 -0.000031222 -0.000000256 -0.000001667 9 1 -0.000056158 -0.000002322 0.000027089 10 1 -0.000017802 0.000003074 -0.000024806 11 6 0.000823552 0.000541410 -0.000005907 12 6 0.000820497 -0.000540518 -0.000002909 13 1 0.000454787 -0.000252806 0.000518886 14 1 -0.000312555 -0.000255782 -0.000525969 15 1 -0.000311772 0.000254200 -0.000524677 16 1 0.000455581 0.000254669 0.000520447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823552 RMS 0.000312956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 11.90822 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966791 -1.527568 0.620315 2 1 0 -0.363679 -1.148441 1.422119 3 1 0 -1.031821 -2.595609 0.540600 4 6 0 -1.596494 -0.739112 -0.231794 5 1 0 -2.181201 -1.188503 -1.014117 6 6 0 -1.598247 0.739040 -0.230346 7 6 0 -0.965698 1.527335 0.619810 8 1 0 -1.034072 2.595366 0.542791 9 1 0 -2.188123 1.188553 -1.008717 10 1 0 -0.356529 1.148084 1.416965 11 6 0 2.452435 0.657909 -0.402015 12 6 0 2.452515 -0.657608 -0.401390 13 1 0 1.692722 1.220991 -0.909678 14 1 0 3.208185 1.225645 0.110011 15 1 0 3.208329 -1.224758 0.111181 16 1 0 1.692858 -1.221268 -0.908493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072554 0.000000 3 H 1.072984 1.821479 0.000000 4 C 1.320712 2.103048 2.088548 0.000000 5 H 2.064250 3.039776 2.391269 1.075111 0.000000 6 C 2.501974 2.795958 3.469162 1.478154 2.160916 7 C 3.054903 2.857604 4.124235 2.501982 3.394546 8 H 4.124212 3.903682 5.190977 3.469156 4.249416 9 H 3.394512 3.833940 4.249388 2.160908 2.377072 10 H 2.857654 2.296542 3.903751 2.795967 3.833957 11 C 4.184802 3.810624 4.859417 4.286545 5.025385 12 C 3.673195 3.390729 4.096801 4.053379 4.704105 13 H 4.119279 3.908998 4.908449 3.888505 4.563316 14 H 5.027028 4.485099 5.724075 5.202119 6.011427 15 H 4.216935 3.805736 4.476886 4.841468 5.505874 16 H 3.082986 3.109083 3.378247 3.392674 3.875637 6 7 8 9 10 6 C 0.000000 7 C 1.320716 0.000000 8 H 2.088535 1.072986 0.000000 9 H 1.075117 2.064267 2.391262 0.000000 10 H 2.103049 1.072555 1.821503 3.039788 0.000000 11 C 4.055130 3.672011 4.099040 4.710037 3.382194 12 C 4.288188 4.183420 4.861029 5.031170 3.802324 13 H 3.394738 3.082268 3.381416 3.882244 3.101292 14 H 4.842976 4.215710 4.478859 5.511176 3.797542 15 H 5.203491 5.025457 5.725173 6.016638 4.477015 16 H 3.890253 4.118064 4.910099 4.569386 3.901483 11 12 13 14 15 11 C 0.000000 12 C 1.315517 0.000000 13 H 1.073288 2.089205 0.000000 14 H 1.075013 2.092656 1.826586 0.000000 15 H 2.092649 1.075008 3.053016 2.450403 0.000000 16 H 2.089206 1.073287 2.442260 3.053023 1.826582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0780091 1.7466678 1.3490580 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 201.3480175961 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) = -231.655651108 A.U. after 9 cycles Convg = 0.4616D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 8.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 3.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-15 1.21D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341514 -0.000001823 -0.000043365 2 1 -0.000025165 -0.000001156 -0.000008847 3 1 -0.000027870 -0.000000191 -0.000003715 4 6 -0.000461767 -0.000002532 0.000052051 5 1 -0.000044592 0.000000445 0.000012616 6 6 -0.000490509 0.000005365 0.000076323 7 6 -0.000320724 -0.000002079 -0.000056114 8 1 -0.000030320 -0.000000380 -0.000000453 9 1 -0.000051458 -0.000002136 0.000024260 10 1 -0.000018348 0.000002756 -0.000021208 11 6 0.000775125 0.000557819 -0.000009882 12 6 0.000770277 -0.000556539 -0.000005416 13 1 0.000495377 -0.000259300 0.000502127 14 1 -0.000363411 -0.000264324 -0.000512511 15 1 -0.000361981 0.000261963 -0.000510475 16 1 0.000496882 0.000262113 0.000504611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775125 RMS 0.000308577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966623 -1.527569 0.620315 2 1 0 -0.363686 -1.148442 1.422247 3 1 0 -1.031641 -2.595610 0.540590 4 6 0 -1.596171 -0.739110 -0.231904 5 1 0 -2.180726 -1.188502 -1.014333 6 6 0 -1.597904 0.739039 -0.230468 7 6 0 -0.965544 1.527336 0.619818 8 1 0 -1.033867 2.595367 0.542765 9 1 0 -2.187569 1.188551 -1.008983 10 1 0 -0.356621 1.148085 1.417147 11 6 0 2.451961 0.657909 -0.401906 12 6 0 2.452043 -0.657609 -0.401283 13 1 0 1.691976 1.220965 -0.907319 14 1 0 3.208010 1.225628 0.107812 15 1 0 3.208157 -1.224750 0.108980 16 1 0 1.692114 -1.221235 -0.906133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072551 0.000000 3 H 1.072984 1.821477 0.000000 4 C 1.320709 2.103042 2.088548 0.000000 5 H 2.064240 3.039763 2.391262 1.075106 0.000000 6 C 2.501971 2.795952 3.469160 1.478151 2.160912 7 C 3.054905 2.857606 4.124236 2.501979 3.394538 8 H 4.124214 3.903683 5.190978 3.469155 4.249412 9 H 3.394500 3.833923 4.249379 2.160899 2.377069 10 H 2.857651 2.296544 3.903749 2.795954 3.833940 11 C 4.184252 3.810290 4.858927 4.285783 5.024549 12 C 3.672570 3.390355 4.096221 4.052575 4.703215 13 H 4.117797 3.907264 4.907217 3.887157 4.562325 14 H 5.026958 4.485639 5.723966 5.201514 6.010466 15 H 4.216865 3.806384 4.476766 4.840828 5.504835 16 H 3.081033 3.106922 3.376501 3.391142 3.874490 6 7 8 9 10 6 C 0.000000 7 C 1.320710 0.000000 8 H 2.088536 1.072985 0.000000 9 H 1.075106 2.064246 2.391251 0.000000 10 H 2.103031 1.072545 1.821492 3.039756 0.000000 11 C 4.054305 3.671399 4.098433 4.709073 3.381917 12 C 4.287409 4.182886 4.860520 5.030269 3.802080 13 H 3.393183 3.080328 3.379637 3.881012 3.099226 14 H 4.842314 4.215653 4.478715 5.510070 3.798284 15 H 5.202876 5.025407 5.725053 6.015623 4.477643 16 H 3.888884 4.116590 4.908842 4.568324 3.899823 11 12 13 14 15 11 C 0.000000 12 C 1.315518 0.000000 13 H 1.072405 2.088736 0.000000 14 H 1.074117 2.092187 1.824519 0.000000 15 H 2.092185 1.074116 3.051752 2.450378 0.000000 16 H 2.088730 1.072399 2.442201 3.051747 1.824515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0782510 1.7473301 1.3494277 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 201.3721606371 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) = -231.655653840 A.U. after 8 cycles Convg = 0.2865D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345832 -0.000004752 -0.000036654 2 1 -0.000022482 -0.000000756 -0.000007647 3 1 -0.000028435 -0.000000362 -0.000003827 4 6 -0.000462042 -0.000002386 0.000050190 5 1 -0.000046130 0.000000042 0.000009670 6 6 -0.000490887 0.000002334 0.000073442 7 6 -0.000325504 0.000003351 -0.000049390 8 1 -0.000031358 0.000000224 -0.000001204 9 1 -0.000055846 0.000000014 0.000017294 10 1 -0.000012221 0.000000578 -0.000015397 11 6 0.000779828 0.000001382 -0.000017787 12 6 0.000777169 0.000000057 -0.000011671 13 1 -0.000033136 -0.000001027 0.000147554 14 1 0.000165455 0.000000047 -0.000152059 15 1 0.000165018 0.000000097 -0.000151103 16 1 -0.000033597 0.000001156 0.000148590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779828 RMS 0.000207131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000208 Magnitude of corrector gradient = 0.0014385243 Magnitude of analytic gradient = 0.0014350484 Magnitude of difference = 0.0000076175 Angle between gradients (degrees)= 0.2703 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 12.17272 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973998 -1.527668 0.619578 2 1 0 -0.369530 -1.148625 1.420461 3 1 0 -1.038810 -2.595701 0.539630 4 6 0 -1.605873 -0.739163 -0.230911 5 1 0 -2.192138 -1.188495 -1.012079 6 6 0 -1.608292 0.739090 -0.228928 7 6 0 -0.972434 1.527401 0.618782 8 1 0 -1.041865 2.595418 0.542541 9 1 0 -2.201734 1.188562 -1.004597 10 1 0 -0.359553 1.148216 1.413191 11 6 0 2.468456 0.657940 -0.402280 12 6 0 2.468473 -0.657605 -0.401513 13 1 0 1.683354 1.220710 -0.872096 14 1 0 3.249940 1.225641 0.071527 15 1 0 3.249966 -1.224712 0.072967 16 1 0 1.683362 -1.220957 -0.870623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072599 0.000000 3 H 1.072980 1.821491 0.000000 4 C 1.320734 2.103149 2.088547 0.000000 5 H 2.064270 3.039860 2.391275 1.075095 0.000000 6 C 2.502096 2.796155 3.469268 1.478256 2.160969 7 C 3.055069 2.857849 4.124395 2.502106 3.394625 8 H 4.124364 3.903926 5.191120 3.469259 4.249467 9 H 3.394582 3.834100 4.249432 2.160963 2.377088 10 H 2.857922 2.296874 3.904025 2.796173 3.834126 11 C 4.203756 3.826255 4.875889 4.310618 5.049982 12 C 3.694623 3.408071 4.116188 4.078732 4.730321 13 H 4.103680 3.883799 4.895727 3.882169 4.565447 14 H 5.071757 4.534018 5.763259 5.246985 6.051320 15 H 4.269946 3.862937 4.526697 4.889507 5.549337 16 H 3.062080 3.077119 3.359904 3.385325 3.878217 6 7 8 9 10 6 C 0.000000 7 C 1.320743 0.000000 8 H 2.088529 1.072983 0.000000 9 H 1.075110 2.064304 2.391271 0.000000 10 H 2.103161 1.072609 1.821531 3.039894 0.000000 11 C 4.081239 3.693002 4.119328 4.738673 3.396166 12 C 4.312836 4.201797 4.878101 5.057952 3.814692 13 H 3.388297 3.061044 3.364199 3.887479 3.066148 14 H 4.891771 4.268372 4.529651 5.556993 3.851558 15 H 5.248841 5.069586 5.764868 6.058553 4.522789 16 H 3.884398 4.101835 4.897817 4.573587 3.873279 11 12 13 14 15 11 C 0.000000 12 C 1.315546 0.000000 13 H 1.074161 2.089481 0.000000 14 H 1.075869 2.093101 1.828836 0.000000 15 H 2.093082 1.075859 3.054096 2.450353 0.000000 16 H 2.089491 1.074164 2.441668 3.054121 1.828831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0857015 1.7265568 1.3361466 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 201.0499816598 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) = -231.655786989 A.U. after 9 cycles Convg = 0.4979D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-10 3.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-15 1.23D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342003 -0.000001278 -0.000025035 2 1 -0.000034018 -0.000001353 -0.000001923 3 1 -0.000026336 -0.000000077 -0.000003104 4 6 -0.000411234 -0.000000800 0.000038085 5 1 -0.000034439 0.000000509 0.000008877 6 6 -0.000450811 0.000007266 0.000073219 7 6 -0.000312768 -0.000006410 -0.000043064 8 1 -0.000029252 -0.000001080 0.000002022 9 1 -0.000041445 -0.000004299 0.000028550 10 1 -0.000027580 0.000005001 -0.000022888 11 6 0.000731898 0.001077449 -0.000014410 12 6 0.000722152 -0.001075755 -0.000008371 13 1 0.001045042 -0.000499336 0.000778156 14 1 -0.000921615 -0.000512077 -0.000798388 15 1 -0.000917232 0.000506144 -0.000794633 16 1 0.001049640 0.000506096 0.000782906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077449 RMS 0.000486821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 12.43725 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982610 -1.527787 0.619729 2 1 0 -0.379218 -1.148846 1.421531 3 1 0 -1.046296 -2.595811 0.538833 4 6 0 -1.615084 -0.739198 -0.230251 5 1 0 -2.200795 -1.188458 -1.011846 6 6 0 -1.618893 0.739126 -0.227142 7 6 0 -0.980055 1.527447 0.618323 8 1 0 -1.051018 2.595441 0.543262 9 1 0 -2.215983 1.188570 -0.999983 10 1 0 -0.363323 1.148317 1.409819 11 6 0 2.485842 0.657981 -0.403416 12 6 0 2.485725 -0.657573 -0.402328 13 1 0 1.681828 1.220494 -0.838101 14 1 0 3.286589 1.225698 0.034567 15 1 0 3.286368 -1.224679 0.036605 16 1 0 1.681568 -1.220674 -0.835986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072644 0.000000 3 H 1.072974 1.821498 0.000000 4 C 1.320742 2.103226 2.088545 0.000000 5 H 2.064256 3.039907 2.391258 1.075073 0.000000 6 C 2.502187 2.796310 3.469349 1.478332 2.161007 7 C 3.055236 2.858093 4.124556 2.502203 3.394672 8 H 4.124504 3.904146 5.191255 3.469338 4.249499 9 H 3.394594 3.834182 4.249430 2.160985 2.377106 10 H 2.858198 2.297248 3.904300 2.796328 3.834225 11 C 4.225467 3.847548 4.893975 4.335861 5.073863 12 C 3.719036 3.431576 4.137358 4.105230 4.755715 13 H 4.096041 3.868801 4.889048 3.883233 4.572526 14 H 5.113722 4.582605 5.799319 5.287470 6.085598 15 H 4.319269 3.919221 4.572113 4.932660 5.586548 16 H 3.051437 3.057513 3.349981 3.386244 3.886477 6 7 8 9 10 6 C 0.000000 7 C 1.320748 0.000000 8 H 2.088519 1.072977 0.000000 9 H 1.075082 2.064284 2.391241 0.000000 10 H 2.103220 1.072644 1.821541 3.039921 0.000000 11 C 4.109320 3.716499 4.142382 4.769127 3.412623 12 C 4.339280 4.222283 4.897427 5.086403 3.829125 13 H 3.391127 3.049755 3.356648 3.901301 3.039901 14 H 4.936496 4.316951 4.577095 5.599104 3.901175 15 H 5.290338 5.110280 5.801977 6.097061 4.564765 16 H 3.886457 4.092850 4.892043 4.585003 3.851927 11 12 13 14 15 11 C 0.000000 12 C 1.315554 0.000000 13 H 1.073225 2.088848 0.000000 14 H 1.074861 2.092598 1.826701 0.000000 15 H 2.092575 1.074849 3.052628 2.450378 0.000000 16 H 2.088856 1.073224 2.441169 3.052653 1.826695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0919409 1.7051101 1.3225600 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 200.7409118748 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) = -231.655926932 A.U. after 9 cycles Convg = 0.5487D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.64D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-10 3.60D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-15 1.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.01 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 -0.000338375 -0.000004792 0.000005169 2 1 -0.000036577 -0.000001095 0.000005540 3 1 -0.000023655 0.000000565 -0.000003148 4 6 -0.000347206 0.000002286 0.000011629 5 1 -0.000025293 0.000000130 -0.000001729 6 6 -0.000411418 0.000002060 0.000066144 7 6 -0.000292567 -0.000002277 -0.000024684 8 1 -0.000029388 -0.000001378 0.000003686 9 1 -0.000043067 -0.000002312 0.000021142 10 1 -0.000017794 0.000002609 -0.000017268 11 6 0.000677168 0.000462125 -0.000026275 12 6 0.000664331 -0.000459117 -0.000016006 13 1 0.000447108 -0.000210647 0.000383236 14 1 -0.000339977 -0.000221719 -0.000401362 15 1 -0.000335376 0.000215694 -0.000395917 16 1 0.000452087 0.000217867 0.000389846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677168 RMS 0.000260737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982272 -1.527789 0.619665 2 1 0 -0.379011 -1.148850 1.421567 3 1 0 -1.045997 -2.595811 0.538797 4 6 0 -1.614577 -0.739197 -0.230440 5 1 0 -2.200170 -1.188455 -1.012123 6 6 0 -1.618307 0.739125 -0.227391 7 6 0 -0.979773 1.527451 0.618295 8 1 0 -1.050620 2.595445 0.543147 9 1 0 -2.215037 1.188567 -1.000497 10 1 0 -0.363460 1.148323 1.410105 11 6 0 2.485018 0.657980 -0.403155 12 6 0 2.484909 -0.657575 -0.402078 13 1 0 1.679989 1.220476 -0.834179 14 1 0 3.286819 1.225678 0.031084 15 1 0 3.286611 -1.224686 0.033107 16 1 0 1.679740 -1.220634 -0.832072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072644 0.000000 3 H 1.072974 1.821497 0.000000 4 C 1.320745 2.103228 2.088546 0.000000 5 H 2.064257 3.039908 2.391259 1.075072 0.000000 6 C 2.502187 2.796313 3.469348 1.478329 2.161002 7 C 3.055241 2.858102 4.124560 2.502203 3.394669 8 H 4.124509 3.904154 5.191259 3.469340 4.249497 9 H 3.394587 3.834176 4.249423 2.160974 2.377096 10 H 2.858198 2.297254 3.904302 2.796322 3.834218 11 C 4.224434 3.846675 4.893107 4.334584 5.072589 12 C 3.717872 3.430608 4.136339 4.103890 4.754362 13 H 4.093196 3.865433 4.886728 3.880591 4.570585 14 H 5.114014 4.583682 5.799556 5.287042 6.084683 15 H 4.319639 3.920504 4.572439 4.932221 5.585570 16 H 3.047653 3.053277 3.346645 3.383233 3.884219 6 7 8 9 10 6 C 0.000000 7 C 1.320745 0.000000 8 H 2.088521 1.072975 0.000000 9 H 1.075071 2.064269 2.391236 0.000000 10 H 2.103207 1.072635 1.821529 3.039895 0.000000 11 C 4.107890 3.715390 4.141255 4.767479 3.412063 12 C 4.337934 4.221318 4.896483 5.084863 3.828640 13 H 3.388015 3.046022 3.353176 3.898705 3.036067 14 H 4.935971 4.317371 4.577319 5.597853 3.902848 15 H 5.289862 5.110650 5.802164 6.095921 4.566214 16 H 3.883736 4.090055 4.889637 4.582783 3.848894 11 12 13 14 15 11 C 0.000000 12 C 1.315556 0.000000 13 H 1.072500 2.088465 0.000000 14 H 1.074118 2.092207 1.824996 0.000000 15 H 2.092202 1.074117 3.051596 2.450365 0.000000 16 H 2.088453 1.072487 2.441111 3.051588 1.824990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0922972 1.7061914 1.3231730 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 200.7717932879 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) = -231.655929242 A.U. after 8 cycles Convg = 0.4506D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347586 -0.000005000 0.000010262 2 1 -0.000035506 -0.000000791 0.000005993 3 1 -0.000024564 -0.000000371 -0.000002959 4 6 -0.000347306 -0.000001409 0.000012377 5 1 -0.000024888 0.000000163 -0.000002236 6 6 -0.000410973 0.000001478 0.000064021 7 6 -0.000302078 0.000001463 -0.000017460 8 1 -0.000030933 0.000000035 0.000002901 9 1 -0.000046344 0.000000002 0.000014681 10 1 -0.000012808 0.000000327 -0.000011113 11 6 0.000680053 0.000007099 -0.000038923 12 6 0.000673862 -0.000003651 -0.000023656 13 1 -0.000009339 -0.000003053 0.000133381 14 1 0.000124910 -0.000002242 -0.000142854 15 1 0.000123903 0.000002523 -0.000140436 16 1 -0.000010404 0.000003429 0.000136022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680053 RMS 0.000179045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000860 Magnitude of corrector gradient = 0.0012502569 Magnitude of analytic gradient = 0.0012404580 Magnitude of difference = 0.0000236604 Angle between gradients (degrees)= 0.9908 Pt 48 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26413 NET REACTION COORDINATE UP TO THIS POINT = 12.70139 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990822 -1.527919 0.620006 2 1 0 -0.389774 -1.149089 1.423692 3 1 0 -1.053055 -2.595931 0.537909 4 6 0 -1.622823 -0.739235 -0.230270 5 1 0 -2.206809 -1.188408 -1.013182 6 6 0 -1.628285 0.739163 -0.225823 7 6 0 -0.987081 1.527485 0.617886 8 1 0 -1.059748 2.595453 0.544149 9 1 0 -2.228649 1.188582 -0.996125 10 1 0 -0.366834 1.148403 1.406733 11 6 0 2.501490 0.658034 -0.404129 12 6 0 2.501207 -0.657533 -0.402636 13 1 0 1.674655 1.220260 -0.797006 14 1 0 3.325516 1.225758 -0.008804 15 1 0 3.324984 -1.224647 -0.005997 16 1 0 1.674056 -1.220334 -0.794061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072699 0.000000 3 H 1.072970 1.821512 0.000000 4 C 1.320763 2.103326 2.088554 0.000000 5 H 2.064266 3.039986 2.391266 1.075057 0.000000 6 C 2.502288 2.796481 3.469443 1.478415 2.161054 7 C 3.055407 2.858348 4.124720 2.502310 3.394730 8 H 4.124645 3.904364 5.191393 3.469427 4.249545 9 H 3.394624 3.834277 4.249450 2.161027 2.377152 10 H 2.858495 2.297669 3.904586 2.796509 3.834342 11 C 4.245407 3.868595 4.910245 4.358043 5.093955 12 C 3.741342 3.454689 4.156295 4.128439 4.777030 13 H 4.082300 3.848010 4.877060 3.877392 4.573202 14 H 5.158383 4.636305 5.837473 5.328818 6.119117 15 H 4.371503 3.981099 4.619900 4.976617 5.622853 16 H 3.032453 3.030330 3.332199 3.379161 3.887178 6 7 8 9 10 6 C 0.000000 7 C 1.320772 0.000000 8 H 2.088517 1.072974 0.000000 9 H 1.075072 2.064310 2.391246 0.000000 10 H 2.103324 1.072702 1.821575 3.040015 0.000000 11 C 4.134418 3.737725 4.163561 4.796473 3.427385 12 C 4.362881 4.240745 4.915152 5.111938 3.841989 13 H 3.386313 3.030040 3.341678 3.908508 3.004880 14 H 4.982371 4.368326 4.627349 5.641359 3.955146 15 H 5.332893 5.153384 5.841378 6.135704 4.610498 16 H 3.881750 4.077470 4.881058 4.590732 3.823565 11 12 13 14 15 11 C 0.000000 12 C 1.315567 0.000000 13 H 1.074294 2.089216 0.000000 14 H 1.075924 2.093173 1.829381 0.000000 15 H 2.093116 1.075895 3.053989 2.450406 0.000000 16 H 2.089249 1.074308 2.440596 3.054066 1.829379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0981152 1.6861215 1.3104220 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 200.4507845423 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) = -231.656040494 A.U. after 9 cycles Convg = 0.6633D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+01 3.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 8.60D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.60D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350570 -0.000006716 0.000039574 2 1 -0.000051406 -0.000002461 0.000014656 3 1 -0.000021553 0.000001812 -0.000002312 4 6 -0.000286077 0.000006399 -0.000013140 5 1 -0.000011161 0.000000912 -0.000008727 6 6 -0.000378603 0.000001229 0.000066815 7 6 -0.000284699 -0.000004491 -0.000004838 8 1 -0.000029366 -0.000003308 0.000007900 9 1 -0.000035641 -0.000004651 0.000025922 10 1 -0.000025510 0.000004963 -0.000018818 11 6 0.000647646 0.001109861 -0.000037947 12 6 0.000619215 -0.001105962 -0.000022343 13 1 0.001145029 -0.000504736 0.000657160 14 1 -0.001055736 -0.000534243 -0.000691335 15 1 -0.001041823 0.000518291 -0.000681788 16 1 0.001160254 0.000523100 0.000669222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160254 RMS 0.000488724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991063 -1.527923 0.620290 2 1 0 -0.391001 -1.149101 1.424711 3 1 0 -1.052946 -2.595933 0.537928 4 6 0 -1.622412 -0.739227 -0.230458 5 1 0 -2.205548 -1.188389 -1.014007 6 6 0 -1.628141 0.739156 -0.225790 7 6 0 -0.987129 1.527473 0.618054 8 1 0 -1.059948 2.595436 0.544465 9 1 0 -2.228460 1.188578 -0.996099 10 1 0 -0.366929 1.148381 1.406907 11 6 0 2.501387 0.658040 -0.404313 12 6 0 2.501077 -0.657523 -0.402741 13 1 0 1.676287 1.220277 -0.796019 14 1 0 3.323703 1.225734 -0.010356 15 1 0 3.323123 -1.224646 -0.007398 16 1 0 1.675633 -1.220293 -0.792902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072695 0.000000 3 H 1.072967 1.821505 0.000000 4 C 1.320763 2.103320 2.088556 0.000000 5 H 2.064263 3.039979 2.391270 1.075055 0.000000 6 C 2.502273 2.796459 3.469428 1.478401 2.161045 7 C 3.055400 2.858341 4.124709 2.502295 3.394713 8 H 4.124631 3.904341 5.191377 3.469415 4.249537 9 H 3.394590 3.834230 4.249423 2.161002 2.377145 10 H 2.858481 2.297677 3.904566 2.796474 3.834298 11 C 4.245639 3.870012 4.910136 4.357556 5.092765 12 C 3.741555 3.456204 4.156124 4.127895 4.775749 13 H 4.083294 3.849581 4.877662 3.878263 4.573602 14 H 5.157281 4.636624 5.836164 5.326685 6.116202 15 H 4.370146 3.981377 4.618202 4.974304 5.619678 16 H 3.033647 3.032136 3.332962 3.380069 3.887604 6 7 8 9 10 6 C 0.000000 7 C 1.320762 0.000000 8 H 2.088519 1.072969 0.000000 9 H 1.075053 2.064278 2.391236 0.000000 10 H 2.103288 1.072683 1.821551 3.039959 0.000000 11 C 4.134180 3.737765 4.163747 4.796158 3.427564 12 C 4.362621 4.240733 4.915266 5.111622 3.842080 13 H 3.387607 3.031131 3.342894 3.909998 3.005459 14 H 4.980354 4.366832 4.626046 5.639112 3.954161 15 H 5.330969 5.152050 5.840282 6.133617 4.609556 16 H 3.882779 4.078150 4.881776 4.591937 3.823851 11 12 13 14 15 11 C 0.000000 12 C 1.315564 0.000000 13 H 1.072536 2.088320 0.000000 14 H 1.074097 2.092209 1.825179 0.000000 15 H 2.092199 1.074097 3.051498 2.450382 0.000000 16 H 2.088302 1.072517 2.440572 3.051486 1.825174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0979514 1.6863204 1.3105649 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 200.4757125983 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) = -231.656050856 A.U. after 8 cycles Convg = 0.6442D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359068 -0.000005538 0.000042196 2 1 -0.000046330 -0.000001077 0.000015382 3 1 -0.000022047 -0.000000343 -0.000002882 4 6 -0.000278528 -0.000000987 -0.000014118 5 1 -0.000010361 0.000000446 -0.000010572 6 6 -0.000377288 0.000000892 0.000065729 7 6 -0.000288237 0.000000043 -0.000000402 8 1 -0.000031948 -0.000000148 0.000006158 9 1 -0.000043963 0.000000026 0.000015171 10 1 -0.000010672 0.000000085 -0.000010448 11 6 0.000632664 -0.000003982 -0.000056493 12 6 0.000623105 0.000009550 -0.000031557 13 1 -0.000007147 0.000002689 0.000113540 14 1 0.000115287 0.000003609 -0.000126702 15 1 0.000113551 -0.000003134 -0.000122800 16 1 -0.000009016 -0.000002130 0.000117798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632664 RMS 0.000165949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000230 Magnitude of corrector gradient = 0.0011501520 Magnitude of analytic gradient = 0.0011497310 Magnitude of difference = 0.0000134853 Angle between gradients (degrees)= 0.6716 Pt 49 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991923 -1.527925 0.620564 2 1 0 -0.392969 -1.149102 1.425819 3 1 0 -1.053270 -2.595935 0.537805 4 6 0 -1.622606 -0.739222 -0.230668 5 1 0 -2.204741 -1.188379 -1.014971 6 6 0 -1.628805 0.739152 -0.225619 7 6 0 -0.987642 1.527445 0.618124 8 1 0 -1.060817 2.595405 0.544850 9 1 0 -2.229540 1.188588 -0.995598 10 1 0 -0.366887 1.148332 1.406533 11 6 0 2.502480 0.658050 -0.404523 12 6 0 2.502121 -0.657504 -0.402837 13 1 0 1.679853 1.220334 -0.800518 14 1 0 3.322274 1.225811 -0.006317 15 1 0 3.321601 -1.224675 -0.003149 16 1 0 1.679101 -1.220336 -0.797178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072702 0.000000 3 H 1.072967 1.821507 0.000000 4 C 1.320760 2.103320 2.088559 0.000000 5 H 2.064265 3.039986 2.391279 1.075060 0.000000 6 C 2.502255 2.796434 3.469418 1.478395 2.161053 7 C 3.055374 2.858306 4.124684 2.502280 3.394706 8 H 4.124600 3.904288 5.191350 3.469405 4.249543 9 H 3.394572 3.834195 4.249418 2.161004 2.377175 10 H 2.858456 2.297664 3.904529 2.796447 3.834267 11 C 4.247369 3.872928 4.911187 4.358776 5.093120 12 C 3.743438 3.459363 4.157298 4.129127 4.776095 13 H 4.087883 3.855826 4.881084 3.882116 4.575801 14 H 5.156388 4.636190 5.834997 5.325741 6.115030 15 H 4.368921 3.980664 4.616544 4.973189 5.618323 16 H 3.039568 3.039780 3.337709 3.384327 3.890075 6 7 8 9 10 6 C 0.000000 7 C 1.320757 0.000000 8 H 2.088518 1.072969 0.000000 9 H 1.075055 2.064275 2.391239 0.000000 10 H 2.103280 1.072684 1.821553 3.039955 0.000000 11 C 4.135952 3.739333 4.165542 4.798214 3.428348 12 C 4.364241 4.242029 4.916712 5.113515 3.842664 13 H 3.392531 3.036840 3.348449 3.914387 3.010881 14 H 4.979771 4.365351 4.625047 5.639388 3.951209 15 H 5.330350 5.150701 5.839426 6.133837 4.606876 16 H 3.886967 4.082267 4.885496 4.595624 3.827923 11 12 13 14 15 11 C 0.000000 12 C 1.315555 0.000000 13 H 1.072236 2.088192 0.000000 14 H 1.073771 2.092069 1.824371 0.000000 15 H 2.092059 1.073770 3.051098 2.450488 0.000000 16 H 2.088172 1.072216 2.440672 3.051084 1.824365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0972541 1.6850300 1.3098636 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 200.4522854629 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) = -231.656050209 A.U. after 8 cycles Convg = 0.7500D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349469 -0.000004261 0.000040555 2 1 -0.000048608 -0.000002557 0.000011112 3 1 -0.000022186 0.000000598 -0.000002785 4 6 -0.000271916 -0.000002549 -0.000018775 5 1 -0.000009448 0.000001619 -0.000008646 6 6 -0.000376701 0.000001273 0.000065353 7 6 -0.000274073 -0.000000706 -0.000005397 8 1 -0.000033294 -0.000000799 0.000006799 9 1 -0.000047623 -0.000000284 0.000017654 10 1 -0.000007540 0.000000502 -0.000014881 11 6 0.000615878 -0.000190676 -0.000053464 12 6 0.000604683 0.000196791 -0.000028590 13 1 -0.000219215 0.000088846 0.000017651 14 1 0.000331040 0.000092685 -0.000027094 15 1 0.000329502 -0.000092150 -0.000022233 16 1 -0.000221030 -0.000088334 0.000022740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615878 RMS 0.000182585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005401 Magnitude of corrector gradient = 0.0010994060 Magnitude of analytic gradient = 0.0012649884 Magnitude of difference = 0.0005603788 Angle between gradients (degrees)= 26.2389 Pt 49 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991179 -1.527926 0.620375 2 1 0 -0.391490 -1.149108 1.425068 3 1 0 -1.052909 -2.595934 0.537896 4 6 0 -1.622289 -0.739225 -0.230543 5 1 0 -2.205103 -1.188381 -1.014332 6 6 0 -1.628174 0.739154 -0.225752 7 6 0 -0.987132 1.527466 0.618073 8 1 0 -1.060098 2.595426 0.544604 9 1 0 -2.228646 1.188576 -0.995942 10 1 0 -0.366748 1.148371 1.406777 11 6 0 2.501417 0.658043 -0.404364 12 6 0 2.501091 -0.657516 -0.402755 13 1 0 1.676276 1.220314 -0.796599 14 1 0 3.323803 1.225764 -0.009902 15 1 0 3.323191 -1.224663 -0.006873 16 1 0 1.675586 -1.220321 -0.793405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072689 0.000000 3 H 1.072965 1.821498 0.000000 4 C 1.320762 2.103312 2.088555 0.000000 5 H 2.064260 3.039969 2.391270 1.075052 0.000000 6 C 2.502268 2.796449 3.469424 1.478398 2.161041 7 C 3.055396 2.858335 4.124704 2.502291 3.394705 8 H 4.124625 3.904330 5.191370 3.469411 4.249531 9 H 3.394582 3.834214 4.249416 2.161000 2.377144 10 H 2.858480 2.297685 3.904560 2.796465 3.834283 11 C 4.245795 3.870597 4.910138 4.357467 5.092412 12 C 3.741705 3.456823 4.156104 4.127784 4.775364 13 H 4.083621 3.850406 4.877815 3.878240 4.573218 14 H 5.157435 4.637085 5.836186 5.326696 6.116026 15 H 4.370263 3.981836 4.618160 4.974279 5.619459 16 H 3.033979 3.033067 3.333071 3.379978 3.887104 6 7 8 9 10 6 C 0.000000 7 C 1.320761 0.000000 8 H 2.088517 1.072968 0.000000 9 H 1.075053 2.064279 2.391237 0.000000 10 H 2.103284 1.072680 1.821550 3.039957 0.000000 11 C 4.134247 3.737814 4.163938 4.796345 3.427393 12 C 4.362665 4.240748 4.915403 5.111784 3.841892 13 H 3.387738 3.031400 3.343277 3.910136 3.005659 14 H 4.980508 4.366869 4.626234 5.639446 3.953876 15 H 5.331088 5.152054 5.840413 6.133912 4.609267 16 H 3.882860 4.078318 4.882024 4.592040 3.823954 11 12 13 14 15 11 C 0.000000 12 C 1.315560 0.000000 13 H 1.072779 2.088464 0.000000 14 H 1.074350 2.092351 1.825724 0.000000 15 H 2.092342 1.074349 3.051870 2.450429 0.000000 16 H 2.088444 1.072760 2.440637 3.051856 1.825719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0978008 1.6862779 1.3105551 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 200.4714577205 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) = -231.656050429 A.U. after 8 cycles Convg = 0.5955D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361007 -0.000006854 0.000040464 2 1 -0.000043860 0.000000303 0.000019007 3 1 -0.000021838 -0.000001239 -0.000003290 4 6 -0.000277787 -0.000000401 -0.000014861 5 1 -0.000011096 -0.000000739 -0.000012881 6 6 -0.000380036 0.000001460 0.000067395 7 6 -0.000287133 0.000000363 -0.000002562 8 1 -0.000031834 0.000000275 0.000006280 9 1 -0.000044229 0.000000305 0.000015254 10 1 -0.000009040 -0.000000258 -0.000009851 11 6 0.000637396 0.000161195 -0.000054502 12 6 0.000625955 -0.000155523 -0.000028476 13 1 0.000148225 -0.000072959 0.000188475 14 1 -0.000044582 -0.000075287 -0.000203445 15 1 -0.000046018 0.000075702 -0.000199628 16 1 0.000146885 0.000073657 0.000192623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637396 RMS 0.000178128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006585 Magnitude of corrector gradient = 0.0011743597 Magnitude of analytic gradient = 0.0012341062 Magnitude of difference = 0.0004546110 Angle between gradients (degrees)= 21.5760 Pt 49 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 12.96495 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001288 -1.528074 0.621598 2 1 0 -0.407255 -1.149381 1.430657 3 1 0 -1.060032 -2.596069 0.536772 4 6 0 -1.629948 -0.739248 -0.231047 5 1 0 -2.208115 -1.188287 -1.018351 6 6 0 -1.638922 0.739180 -0.223758 7 6 0 -0.995012 1.527435 0.617965 8 1 0 -1.070887 2.595355 0.546854 9 1 0 -2.244088 1.188604 -0.990278 10 1 0 -0.369334 1.148340 1.402587 11 6 0 2.519107 0.658134 -0.405988 12 6 0 2.518465 -0.657429 -0.403605 13 1 0 1.676781 1.220157 -0.764123 14 1 0 3.359107 1.225883 -0.046736 15 1 0 3.357906 -1.224589 -0.042256 16 1 0 1.675458 -1.219977 -0.759371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072782 0.000000 3 H 1.072968 1.821553 0.000000 4 C 1.320782 2.103438 2.088573 0.000000 5 H 2.064296 3.040107 2.391308 1.075063 0.000000 6 C 2.502328 2.796562 3.469496 1.478473 2.161131 7 C 3.055518 2.858544 4.124816 2.502362 3.394745 8 H 4.124694 3.904429 5.191445 3.469475 4.249600 9 H 3.394560 3.834196 4.249426 2.161067 2.377330 10 H 2.858759 2.298205 3.904779 2.796586 3.834303 11 C 4.269499 3.899227 4.928374 4.381545 5.111839 12 C 3.767987 3.488032 4.177113 4.152806 4.795861 13 H 4.079835 3.843823 4.872992 3.880450 4.577953 14 H 5.200384 4.691487 5.871677 5.365294 6.145422 15 H 4.419885 4.043707 4.662018 5.014967 5.651077 16 H 3.027701 3.023062 3.325135 3.381706 3.892328 6 7 8 9 10 6 C 0.000000 7 C 1.320782 0.000000 8 H 2.088515 1.072971 0.000000 9 H 1.075063 2.064326 2.391259 0.000000 10 H 2.103393 1.072762 1.821622 3.040086 0.000000 11 C 4.162810 3.762074 4.189128 4.828128 3.443014 12 C 4.389388 4.261661 4.936337 5.141393 3.855193 13 H 3.393703 3.023750 3.340586 3.927512 2.981003 14 H 5.024790 4.414874 4.674681 5.682204 4.000978 15 H 5.371930 5.192054 5.878200 6.172891 4.648729 16 H 3.887196 4.071454 4.879077 4.606237 3.803178 11 12 13 14 15 11 C 0.000000 12 C 1.315565 0.000000 13 H 1.074079 2.088955 0.000000 14 H 1.075639 2.093060 1.828906 0.000000 15 H 2.092971 1.075596 3.053532 2.450476 0.000000 16 H 2.089001 1.074099 2.440139 3.053646 1.828909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1021000 1.6651370 1.2972871 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 200.1265733646 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) = -231.656154055 A.U. after 9 cycles Convg = 0.7602D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+01 3.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 8.57D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 3.62D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354076 -0.000003124 0.000081268 2 1 -0.000078903 -0.000010836 0.000007437 3 1 -0.000015969 0.000006769 -0.000001365 4 6 -0.000203184 0.000003226 -0.000053785 5 1 0.000014933 0.000007613 -0.000008652 6 6 -0.000356812 -0.000000960 0.000074572 7 6 -0.000246955 -0.000006249 0.000006066 8 1 -0.000030532 -0.000007748 0.000013247 9 1 -0.000036809 -0.000007237 0.000034093 10 1 -0.000021892 0.000007759 -0.000029491 11 6 0.000592185 0.000935352 -0.000053222 12 6 0.000546942 -0.000928498 -0.000024692 13 1 0.000987713 -0.000417919 0.000515084 14 1 -0.000914306 -0.000454905 -0.000554091 15 1 -0.000893340 0.000431450 -0.000539548 16 1 0.001011004 0.000445308 0.000533078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011004 RMS 0.000416282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001383 -1.528085 0.621863 2 1 0 -0.408486 -1.149412 1.431719 3 1 0 -1.059739 -2.596069 0.536757 4 6 0 -1.629285 -0.739236 -0.231313 5 1 0 -2.206484 -1.188247 -1.019313 6 6 0 -1.638577 0.739170 -0.223772 7 6 0 -0.994883 1.527427 0.618101 8 1 0 -1.070967 2.595334 0.547184 9 1 0 -2.243737 1.188583 -0.990269 10 1 0 -0.369221 1.148331 1.402694 11 6 0 2.518634 0.658140 -0.406098 12 6 0 2.517960 -0.657419 -0.403617 13 1 0 1.677268 1.220204 -0.762007 14 1 0 3.357740 1.225843 -0.049313 15 1 0 3.356482 -1.224602 -0.044642 16 1 0 1.675879 -1.219931 -0.757034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072747 0.000000 3 H 1.072958 1.821511 0.000000 4 C 1.320778 2.103395 2.088575 0.000000 5 H 2.064272 3.040044 2.391306 1.075041 0.000000 6 C 2.502312 2.796519 3.469478 1.478455 2.161097 7 C 3.055521 2.858549 4.124808 2.502345 3.394700 8 H 4.124682 3.904409 5.191426 3.469458 4.249564 9 H 3.394510 3.834109 4.249383 2.161030 2.377299 10 H 2.858763 2.298262 3.904765 2.796542 3.834221 11 C 4.269287 3.900366 4.927840 4.380462 5.109983 12 C 3.767684 3.489212 4.176433 4.151629 4.793874 13 H 4.079628 3.844202 4.872570 3.879992 4.577158 14 H 5.199668 4.692521 5.870657 5.363309 6.142420 15 H 4.418973 4.044784 4.660682 5.012814 5.647823 16 H 3.027218 3.023274 3.324343 3.381060 3.891342 6 7 8 9 10 6 C 0.000000 7 C 1.320773 0.000000 8 H 2.088516 1.072960 0.000000 9 H 1.075038 2.064293 2.391254 0.000000 10 H 2.103347 1.072731 1.821583 3.040017 0.000000 11 C 4.161997 3.761575 4.188879 4.827298 3.442634 12 C 4.388576 4.261164 4.936073 5.140588 3.854777 13 H 3.393511 3.023156 3.340323 3.927771 2.979801 14 H 5.022994 4.413810 4.673838 5.680082 4.000572 15 H 5.370205 5.191076 5.877455 6.170910 4.648275 16 H 3.886910 4.070865 4.878770 4.606380 3.802042 11 12 13 14 15 11 C 0.000000 12 C 1.315562 0.000000 13 H 1.072606 2.088223 0.000000 14 H 1.074095 2.092233 1.825363 0.000000 15 H 2.092214 1.074095 3.051467 2.450450 0.000000 16 H 2.088192 1.072578 2.440141 3.051448 1.825363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1020130 1.6657713 1.2976848 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 200.1571281236 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) = -231.656161585 A.U. after 8 cycles Convg = 0.8430D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373397 -0.000006393 0.000075485 2 1 -0.000060835 -0.000001350 0.000027444 3 1 -0.000017620 -0.000000342 -0.000004143 4 6 -0.000194141 -0.000000009 -0.000051095 5 1 0.000008370 0.000000825 -0.000022041 6 6 -0.000355783 -0.000000041 0.000078878 7 6 -0.000257024 -0.000002938 0.000006474 8 1 -0.000033741 -0.000000516 0.000010598 9 1 -0.000046595 -0.000000063 0.000019918 10 1 -0.000002508 -0.000000290 -0.000014605 11 6 0.000578391 0.000001832 -0.000073679 12 6 0.000562105 0.000007540 -0.000031957 13 1 0.000003947 0.000001350 0.000099774 14 1 0.000095288 0.000001630 -0.000117349 15 1 0.000092539 -0.000001149 -0.000110719 16 1 0.000001006 -0.000000086 0.000107016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578391 RMS 0.000152471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000214 Magnitude of corrector gradient = 0.0010602596 Magnitude of analytic gradient = 0.0010563479 Magnitude of difference = 0.0000114643 Angle between gradients (degrees)= 0.5834 Pt 50 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002177 -1.528096 0.622234 2 1 0 -0.410942 -1.149431 1.433335 3 1 0 -1.059743 -2.596079 0.536538 4 6 0 -1.629071 -0.739230 -0.231670 5 1 0 -2.204783 -1.188223 -1.020788 6 6 0 -1.639100 0.739164 -0.223533 7 6 0 -0.995132 1.527390 0.618155 8 1 0 -1.071820 2.595291 0.547758 9 1 0 -2.244989 1.188592 -0.989451 10 1 0 -0.368534 1.148268 1.401995 11 6 0 2.519325 0.658160 -0.406348 12 6 0 2.518570 -0.657391 -0.403682 13 1 0 1.679816 1.220262 -0.765880 14 1 0 3.356563 1.225919 -0.046033 15 1 0 3.355156 -1.224618 -0.041023 16 1 0 1.678269 -1.219949 -0.760546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072767 0.000000 3 H 1.072961 1.821531 0.000000 4 C 1.320779 2.103412 2.088580 0.000000 5 H 2.064291 3.040081 2.391327 1.075057 0.000000 6 C 2.502291 2.796494 3.469468 1.478450 2.161118 7 C 3.055497 2.858526 4.124783 2.502328 3.394693 8 H 4.124647 3.904350 5.191396 3.469447 4.249578 9 H 3.394481 3.834054 4.249375 2.161038 2.377361 10 H 2.858751 2.298305 3.904731 2.796509 3.834173 11 C 4.270676 3.903625 4.928371 4.380913 5.109194 12 C 3.769124 3.492675 4.176943 4.152013 4.792981 13 H 4.083310 3.850100 4.875033 3.882490 4.577761 14 H 5.199018 4.693071 5.869482 5.362165 6.140586 15 H 4.417958 4.045105 4.658950 5.011433 5.645723 16 H 3.031802 3.030328 3.327592 3.383681 3.891892 6 7 8 9 10 6 C 0.000000 7 C 1.320770 0.000000 8 H 2.088517 1.072963 0.000000 9 H 1.075043 2.064297 2.391263 0.000000 10 H 2.103342 1.072737 1.821595 3.040021 0.000000 11 C 4.163230 3.762522 4.190360 4.829084 3.442389 12 C 4.389652 4.261868 4.937214 5.142205 3.854380 13 H 3.397175 3.027413 3.344824 3.931295 2.983388 14 H 5.022458 4.412400 4.673151 5.680564 3.997394 15 H 5.369575 5.189707 5.876774 6.171281 4.645294 16 H 3.889915 4.073789 4.881670 4.609275 3.804529 11 12 13 14 15 11 C 0.000000 12 C 1.315554 0.000000 13 H 1.072379 2.088128 0.000000 14 H 1.073845 2.092128 1.824744 0.000000 15 H 2.092111 1.073845 3.051167 2.450542 0.000000 16 H 2.088092 1.072348 2.440218 3.051142 1.824743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1013348 1.6649899 1.2972864 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 200.1420252215 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) = -231.656161177 A.U. after 8 cycles Convg = 0.8731D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364631 -0.000002580 0.000077664 2 1 -0.000070916 -0.000006370 0.000016231 3 1 -0.000016853 0.000002614 -0.000003165 4 6 -0.000189043 -0.000004835 -0.000057452 5 1 0.000014670 0.000004961 -0.000014951 6 6 -0.000359609 0.000000492 0.000078834 7 6 -0.000241907 -0.000003693 0.000002774 8 1 -0.000035117 -0.000002729 0.000011964 9 1 -0.000049704 -0.000001371 0.000024677 10 1 -0.000001337 0.000001499 -0.000022011 11 6 0.000564393 -0.000138840 -0.000071454 12 6 0.000546391 0.000149070 -0.000029214 13 1 -0.000159544 0.000065620 0.000034515 14 1 0.000264658 0.000069424 -0.000049484 15 1 0.000261582 -0.000068362 -0.000041670 16 1 -0.000163032 -0.000064902 0.000042741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564393 RMS 0.000162239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002760 Magnitude of corrector gradient = 0.0010167986 Magnitude of analytic gradient = 0.0011240274 Magnitude of difference = 0.0004168937 Angle between gradients (degrees)= 21.7212 Pt 50 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001508 -1.528092 0.621999 2 1 0 -0.409262 -1.149429 1.432314 3 1 0 -1.059592 -2.596072 0.536696 4 6 0 -1.629003 -0.739232 -0.231461 5 1 0 -2.205639 -1.188226 -1.019868 6 6 0 -1.638565 0.739166 -0.223708 7 6 0 -0.994812 1.527417 0.618125 8 1 0 -1.071144 2.595318 0.547414 9 1 0 -2.243988 1.188575 -0.989995 10 1 0 -0.368833 1.148317 1.402455 11 6 0 2.518547 0.658147 -0.406176 12 6 0 2.517842 -0.657408 -0.403626 13 1 0 1.677087 1.220242 -0.762371 14 1 0 3.357797 1.225867 -0.049166 15 1 0 3.356478 -1.224611 -0.044362 16 1 0 1.675632 -1.219948 -0.757256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072731 0.000000 3 H 1.072954 1.821493 0.000000 4 C 1.320774 2.103373 2.088575 0.000000 5 H 2.064259 3.040012 2.391306 1.075031 0.000000 6 C 2.502303 2.796495 3.469472 1.478450 2.161084 7 C 3.055518 2.858544 4.124801 2.502337 3.394678 8 H 4.124672 3.904390 5.191413 3.469449 4.249548 9 H 3.394490 3.834066 4.249368 2.161023 2.377298 10 H 2.858767 2.298295 3.904757 2.796524 3.834180 11 C 4.269377 3.901210 4.927679 4.380110 5.109172 12 C 3.767734 3.490085 4.176200 4.151223 4.792994 13 H 4.079791 3.845105 4.872498 3.879643 4.576306 14 H 5.199836 4.693351 5.870585 5.363116 6.141817 15 H 4.419070 4.045617 4.660494 5.012546 5.647130 16 H 3.027273 3.024231 3.324076 3.380556 3.890275 6 7 8 9 10 6 C 0.000000 7 C 1.320772 0.000000 8 H 2.088515 1.072958 0.000000 9 H 1.075036 2.064293 2.391259 0.000000 10 H 2.103337 1.072725 1.821578 3.040007 0.000000 11 C 4.161903 3.761451 4.189015 4.827416 3.442147 12 C 4.388452 4.261006 4.936144 5.140672 3.854279 13 H 3.393396 3.023106 3.340530 3.927804 2.979503 14 H 5.023044 4.413775 4.674058 5.680365 4.000124 15 H 5.370199 5.190980 5.877575 6.171135 4.647796 16 H 3.886735 4.070744 4.878852 4.606363 3.801693 11 12 13 14 15 11 C 0.000000 12 C 1.315558 0.000000 13 H 1.072791 2.088334 0.000000 14 H 1.074291 2.092342 1.825782 0.000000 15 H 2.092323 1.074290 3.051753 2.450484 0.000000 16 H 2.088302 1.072763 2.440196 3.051734 1.825782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1018492 1.6658786 1.2977680 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 200.1564891496 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) = -231.656161261 A.U. after 8 cycles Convg = 0.6502D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377821 -0.000009678 0.000073408 2 1 -0.000054411 0.000002440 0.000037248 3 1 -0.000017913 -0.000002764 -0.000005604 4 6 -0.000192418 0.000002276 -0.000052546 5 1 0.000004841 -0.000002556 -0.000029022 6 6 -0.000359169 0.000000809 0.000082466 7 6 -0.000256697 -0.000002427 0.000003377 8 1 -0.000034015 0.000001011 0.000010369 9 1 -0.000048132 0.000001117 0.000018851 10 1 0.000001183 -0.000001670 -0.000012133 11 6 0.000585275 0.000129755 -0.000072891 12 6 0.000565587 -0.000120168 -0.000029270 13 1 0.000124947 -0.000056766 0.000151891 14 1 -0.000031228 -0.000059774 -0.000170937 15 1 -0.000033138 0.000059937 -0.000164317 16 1 0.000123111 0.000058458 0.000159110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585275 RMS 0.000161410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003497 Magnitude of corrector gradient = 0.0010820349 Magnitude of analytic gradient = 0.0011182785 Magnitude of difference = 0.0003587972 Angle between gradients (degrees)= 18.6755 Pt 50 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26337 NET REACTION COORDINATE UP TO THIS POINT = 13.22832 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012866 -1.528292 0.624361 2 1 0 -0.431720 -1.149811 1.443028 3 1 0 -1.065570 -2.596239 0.534931 4 6 0 -1.634585 -0.739230 -0.233201 5 1 0 -2.201819 -1.188015 -1.028646 6 6 0 -1.649516 0.739169 -0.221120 7 6 0 -1.002283 1.527293 0.618192 8 1 0 -1.083462 2.595118 0.551500 9 1 0 -2.261765 1.188589 -0.982018 10 1 0 -0.368386 1.148142 1.396283 11 6 0 2.535902 0.658304 -0.408456 12 6 0 2.534634 -0.657246 -0.404524 13 1 0 1.679269 1.220210 -0.731081 14 1 0 3.390948 1.226043 -0.086748 15 1 0 3.388589 -1.224504 -0.079352 16 1 0 1.676694 -1.219516 -0.723174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072938 0.000000 3 H 1.072980 1.821692 0.000000 4 C 1.320820 2.103618 2.088609 0.000000 5 H 2.064420 3.040377 2.391428 1.075126 0.000000 6 C 2.502307 2.796545 3.469518 1.478525 2.161291 7 C 3.055610 2.858808 4.124858 2.502360 3.394682 8 H 4.124657 3.904367 5.191414 3.469491 4.249668 9 H 3.394354 3.833801 4.249345 2.161150 2.377817 10 H 2.859111 2.299300 3.904918 2.796543 3.833979 11 C 4.294376 3.937518 4.944960 4.401906 5.122454 12 C 3.795007 3.529210 4.195681 4.173543 4.806791 13 H 4.079102 3.847079 4.868491 3.881871 4.577219 14 H 5.242672 4.753702 5.903971 5.398122 6.163918 15 H 4.467696 4.113147 4.700908 5.048905 5.670552 16 H 3.024057 3.023689 3.316354 3.381615 3.890652 6 7 8 9 10 6 C 0.000000 7 C 1.320793 0.000000 8 H 2.088516 1.072980 0.000000 9 H 1.075078 2.064386 2.391317 0.000000 10 H 2.103460 1.072850 1.821739 3.040203 0.000000 11 C 4.190388 3.785221 4.215751 4.860841 3.454260 12 C 4.414830 4.281115 4.958072 5.171658 3.863918 13 H 3.401803 3.017542 3.341866 3.949141 2.953601 14 H 5.065705 4.459615 4.722506 5.723292 4.042034 15 H 5.409123 5.228643 5.914957 6.210018 4.682073 16 H 3.892580 4.064621 4.877979 4.623573 3.778922 11 12 13 14 15 11 C 0.000000 12 C 1.315557 0.000000 13 H 1.074078 2.088811 0.000000 14 H 1.075605 2.093091 1.828945 0.000000 15 H 2.092928 1.075526 3.053383 2.450558 0.000000 16 H 2.088898 1.074126 2.439740 3.053598 1.828966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1047947 1.6455642 1.2851067 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 199.8167948984 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) = -231.656256674 A.U. after 10 cycles Convg = 0.6480D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+01 3.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 8.54D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.66D-06. 24 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= 4.48D-15 1.23D-08. Inverted reduced A of dimension 314 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 -0.000368870 0.000013061 0.000148196 2 1 -0.000144624 -0.000037590 -0.000038334 3 1 -0.000003999 0.000022419 0.000004503 4 6 -0.000106636 -0.000011875 -0.000115500 5 1 0.000071067 0.000029861 0.000016685 6 6 -0.000367182 -0.000004311 0.000092370 7 6 -0.000192446 -0.000009856 0.000017182 8 1 -0.000030658 -0.000021797 0.000024052 9 1 -0.000035385 -0.000016776 0.000058536 10 1 -0.000024581 0.000018471 -0.000060964 11 6 0.000559009 0.000908517 -0.000074204 12 6 0.000476397 -0.000897250 -0.000024861 13 1 0.000969667 -0.000392320 0.000438189 14 1 -0.000927958 -0.000452015 -0.000489225 15 1 -0.000888157 0.000409035 -0.000464786 16 1 0.001014358 0.000442425 0.000468162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014358 RMS 0.000402828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013098 -1.528304 0.624705 2 1 0 -0.433844 -1.149867 1.444554 3 1 0 -1.065005 -2.596218 0.534785 4 6 0 -1.633697 -0.739204 -0.233591 5 1 0 -2.199323 -1.187909 -1.030100 6 6 0 -1.649340 0.739146 -0.220968 7 6 0 -1.002014 1.527266 0.618256 8 1 0 -1.083737 2.595053 0.552091 9 1 0 -2.262143 1.188521 -0.981375 10 1 0 -0.367496 1.148114 1.395745 11 6 0 2.535422 0.658321 -0.408646 12 6 0 2.534083 -0.657225 -0.404508 13 1 0 1.680145 1.220315 -0.730037 14 1 0 3.389198 1.225977 -0.088502 15 1 0 3.386710 -1.224540 -0.080710 16 1 0 1.677428 -1.219433 -0.721680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072801 0.000000 3 H 1.072949 1.821530 0.000000 4 C 1.320793 2.103440 2.088615 0.000000 5 H 2.064311 3.040111 2.391417 1.075033 0.000000 6 C 2.502259 2.796384 3.469476 1.478487 2.161184 7 C 3.055597 2.858780 4.124809 2.502309 3.394525 8 H 4.124601 3.904264 5.191333 3.469441 4.249548 9 H 3.394223 3.833519 4.249251 2.161076 2.377760 10 H 2.859112 2.299457 3.904842 2.796421 3.833708 11 C 4.294315 3.939598 4.944204 4.400599 5.119822 12 C 3.794806 3.531333 4.194686 4.172089 4.803969 13 H 4.079681 3.849099 4.868424 3.881717 4.576009 14 H 5.241655 4.755055 5.902337 5.395597 6.159953 15 H 4.466340 4.114443 4.698734 5.046128 5.666255 16 H 3.024415 3.025703 3.315898 3.381183 3.889127 6 7 8 9 10 6 C 0.000000 7 C 1.320781 0.000000 8 H 2.088520 1.072952 0.000000 9 H 1.075028 2.064339 2.391336 0.000000 10 H 2.103365 1.072781 1.821644 3.040070 0.000000 11 C 4.189748 3.784580 4.215716 4.860634 3.452920 12 C 4.414133 4.280424 4.957924 5.171396 3.862554 13 H 3.402374 3.017630 3.342574 3.950421 2.952457 14 H 5.063736 4.457917 4.721428 5.721564 4.040025 15 H 5.407174 5.227034 5.913934 6.208350 4.680114 16 H 3.892830 4.064380 4.878199 4.624489 3.777629 11 12 13 14 15 11 C 0.000000 12 C 1.315553 0.000000 13 H 1.072673 2.088142 0.000000 14 H 1.074086 2.092256 1.825503 0.000000 15 H 2.092223 1.074087 3.051443 2.450530 0.000000 16 H 2.088086 1.072629 2.439764 3.051410 1.825518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1046727 1.6462194 1.2855334 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 199.8482209508 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) = -231.656263980 A.U. after 8 cycles Convg = 0.9632D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406531 -0.000007921 0.000117364 2 1 -0.000085013 -0.000002240 0.000043899 3 1 -0.000010592 -0.000000046 -0.000007091 4 6 -0.000087210 0.000001877 -0.000105191 5 1 0.000035759 0.000001997 -0.000038378 6 6 -0.000360441 -0.000002108 0.000112314 7 6 -0.000209496 -0.000007961 0.000002249 8 1 -0.000037751 -0.000001442 0.000017524 9 1 -0.000057379 -0.000000557 0.000031513 10 1 0.000013834 -0.000000732 -0.000025968 11 6 0.000529316 0.000004946 -0.000097915 12 6 0.000501400 0.000011264 -0.000026312 13 1 0.000010943 0.000002057 0.000081574 14 1 0.000081063 0.000001740 -0.000105436 15 1 0.000076303 -0.000001177 -0.000094081 16 1 0.000005795 0.000000303 0.000093936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529316 RMS 0.000143849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0009993867 Magnitude of analytic gradient = 0.0009966170 Magnitude of difference = 0.0000106794 Angle between gradients (degrees)= 0.5921 Pt 51 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013978 -1.528326 0.625196 2 1 0 -0.437323 -1.149909 1.446951 3 1 0 -1.064588 -2.596232 0.534327 4 6 0 -1.633063 -0.739190 -0.234172 5 1 0 -2.196389 -1.187850 -1.032389 6 6 0 -1.649972 0.739133 -0.220529 7 6 0 -1.001946 1.527203 0.618199 8 1 0 -1.084743 2.594974 0.552973 9 1 0 -2.264254 1.188521 -0.979756 10 1 0 -0.365593 1.148011 1.394198 11 6 0 2.535882 0.658359 -0.408960 12 6 0 2.534400 -0.657180 -0.404501 13 1 0 1.682734 1.220392 -0.735075 14 1 0 3.387551 1.226068 -0.084269 15 1 0 3.384799 -1.224544 -0.075888 16 1 0 1.679735 -1.219419 -0.726088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072852 0.000000 3 H 1.072960 1.821591 0.000000 4 C 1.320801 2.103488 2.088627 0.000000 5 H 2.064366 3.040211 2.391467 1.075073 0.000000 6 C 2.502221 2.796335 3.469459 1.478483 2.161239 7 C 3.055560 2.858769 4.124764 2.502275 3.394502 8 H 4.124539 3.904165 5.191279 3.469424 4.249575 9 H 3.394160 3.833386 4.249236 2.161103 2.377923 10 H 2.859116 2.299645 3.904783 2.796354 3.833586 11 C 4.295646 3.943879 4.944242 4.400431 5.117767 12 C 3.796072 3.535788 4.194525 4.171749 4.801689 13 H 4.083876 3.856709 4.870911 3.883989 4.575546 14 H 5.240562 4.756003 5.900354 5.393633 6.156811 15 H 4.464644 4.115000 4.695842 5.043765 5.662676 16 H 3.029437 3.034612 3.318971 3.383376 3.888336 6 7 8 9 10 6 C 0.000000 7 C 1.320778 0.000000 8 H 2.088524 1.072961 0.000000 9 H 1.075044 2.064362 2.391363 0.000000 10 H 2.103366 1.072802 1.821685 3.040101 0.000000 11 C 4.190871 3.784993 4.217192 4.862940 3.451043 12 C 4.415032 4.280559 4.958977 5.173453 3.860569 13 H 3.406361 3.022084 3.347756 3.954694 2.955450 14 H 5.062836 4.455539 4.720317 5.722431 4.034607 15 H 5.406095 5.224691 5.912782 6.208999 4.674999 16 H 3.895955 4.067242 4.881386 4.627913 3.779379 11 12 13 14 15 11 C 0.000000 12 C 1.315547 0.000000 13 H 1.072424 2.088035 0.000000 14 H 1.073806 2.092137 1.824824 0.000000 15 H 2.092110 1.073810 3.051109 2.450628 0.000000 16 H 2.087967 1.072373 2.439829 3.051061 1.824837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1039249 1.6457552 1.2853390 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 199.8378478486 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) = -231.656263780 A.U. after 9 cycles Convg = 0.2330D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391445 0.000001381 0.000125699 2 1 -0.000111587 -0.000015487 0.000015456 3 1 -0.000008088 0.000008159 -0.000003966 4 6 -0.000086047 -0.000009768 -0.000115244 5 1 0.000053070 0.000013071 -0.000019092 6 6 -0.000369825 -0.000000653 0.000109698 7 6 -0.000185688 -0.000009460 0.000001450 8 1 -0.000038909 -0.000008250 0.000020795 9 1 -0.000058498 -0.000005286 0.000043642 10 1 0.000008752 0.000005618 -0.000044102 11 6 0.000512040 -0.000153520 -0.000095104 12 6 0.000483067 0.000171155 -0.000022494 13 1 -0.000169906 0.000073281 0.000017275 14 1 0.000273564 0.000079123 -0.000039064 15 1 0.000266877 -0.000076441 -0.000025973 16 1 -0.000177376 -0.000072921 0.000031023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512040 RMS 0.000157430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004008 Magnitude of corrector gradient = 0.0009569175 Magnitude of analytic gradient = 0.0010907039 Magnitude of difference = 0.0004726704 Angle between gradients (degrees)= 25.6382 Pt 51 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013197 -1.528312 0.624841 2 1 0 -0.434838 -1.149890 1.445271 3 1 0 -1.064691 -2.596213 0.534654 4 6 0 -1.633289 -0.739193 -0.233784 5 1 0 -2.198156 -1.187862 -1.030809 6 6 0 -1.649347 0.739136 -0.220842 7 6 0 -1.001806 1.527246 0.618221 8 1 0 -1.083913 2.595018 0.552399 9 1 0 -2.262668 1.188492 -0.980827 10 1 0 -0.366693 1.148090 1.395194 11 6 0 2.535215 0.658332 -0.408722 12 6 0 2.533825 -0.657210 -0.404477 13 1 0 1.679953 1.220363 -0.730766 14 1 0 3.389060 1.225995 -0.088025 15 1 0 3.386469 -1.224539 -0.080025 16 1 0 1.677126 -1.219442 -0.722186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072757 0.000000 3 H 1.072939 1.821479 0.000000 4 C 1.320780 2.103374 2.088618 0.000000 5 H 2.064270 3.040018 2.391416 1.075002 0.000000 6 C 2.502236 2.796316 3.469459 1.478473 2.161148 7 C 3.055587 2.858763 4.124785 2.502285 3.394461 8 H 4.124573 3.904210 5.191297 3.469418 4.249502 9 H 3.394167 3.833399 4.249214 2.161055 2.377755 10 H 2.859115 2.299535 3.904809 2.796367 3.833591 11 C 4.294286 3.940580 4.943819 4.400012 5.118616 12 C 3.794691 3.532317 4.194164 4.171414 4.802659 13 H 4.079944 3.850399 4.868327 3.881291 4.574856 14 H 5.241588 4.755841 5.901940 5.395108 6.158939 15 H 4.466114 4.115153 4.698099 5.045510 5.665101 16 H 3.024519 3.027061 3.315524 3.380535 3.887680 6 7 8 9 10 6 C 0.000000 7 C 1.320777 0.000000 8 H 2.088520 1.072945 0.000000 9 H 1.075017 2.064335 2.391351 0.000000 10 H 2.103334 1.072761 1.821623 3.040038 0.000000 11 C 4.189557 3.784197 4.215756 4.860870 3.451818 12 C 4.413891 4.280006 4.957886 5.171571 3.861467 13 H 3.402328 3.017578 3.342925 3.950672 2.951896 14 H 5.063617 4.457493 4.721425 5.721934 4.038773 15 H 5.406967 5.226551 5.913823 6.208616 4.678874 16 H 3.892659 4.064193 4.878321 4.624610 3.776996 11 12 13 14 15 11 C 0.000000 12 C 1.315550 0.000000 13 H 1.072877 2.088264 0.000000 14 H 1.074308 2.092374 1.825978 0.000000 15 H 2.092338 1.074305 3.051755 2.450549 0.000000 16 H 2.088208 1.072836 2.439822 3.051727 1.825993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1045500 1.6464797 1.2857112 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 199.8505216520 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) = -231.656263457 A.U. after 8 cycles Convg = 0.9226D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415370 -0.000016548 0.000112210 2 1 -0.000067027 0.000008235 0.000070764 3 1 -0.000012151 -0.000007046 -0.000011539 4 6 -0.000083815 0.000008329 -0.000107251 5 1 0.000024153 -0.000007561 -0.000057865 6 6 -0.000364248 -0.000000296 0.000120818 7 6 -0.000211681 -0.000006560 -0.000005284 8 1 -0.000038891 0.000003803 0.000015924 9 1 -0.000062382 0.000003623 0.000026275 10 1 0.000024195 -0.000005621 -0.000016488 11 6 0.000541218 0.000145798 -0.000097419 12 6 0.000505874 -0.000129380 -0.000022823 13 1 0.000147210 -0.000060804 0.000134238 14 1 -0.000065066 -0.000066585 -0.000159965 15 1 -0.000067218 0.000065685 -0.000148467 16 1 0.000145199 0.000064928 0.000146872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541218 RMS 0.000156093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004716 Magnitude of corrector gradient = 0.0010272045 Magnitude of analytic gradient = 0.0010814438 Magnitude of difference = 0.0003978890 Angle between gradients (degrees)= 21.5549 Pt 51 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26180 NET REACTION COORDINATE UP TO THIS POINT = 13.49012 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026237 -1.528595 0.628687 2 1 0 -0.467810 -1.150481 1.463639 3 1 0 -1.068068 -2.596395 0.531363 4 6 0 -1.635575 -0.739130 -0.237475 5 1 0 -2.183391 -1.187353 -1.047023 6 6 0 -1.661175 0.739079 -0.216878 7 6 0 -1.007918 1.526937 0.618031 8 1 0 -1.098474 2.594533 0.559425 9 1 0 -2.286236 1.188403 -0.967487 10 1 0 -0.359009 1.147647 1.383850 11 6 0 2.551829 0.658618 -0.411904 12 6 0 2.549426 -0.656908 -0.405172 13 1 0 1.685125 1.220588 -0.705363 14 1 0 3.418049 1.226251 -0.122516 15 1 0 3.413589 -1.224391 -0.109854 16 1 0 1.680287 -1.218812 -0.691750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073292 0.000000 3 H 1.073041 1.822118 0.000000 4 C 1.320903 2.103966 2.088686 0.000000 5 H 2.064813 3.041052 2.391787 1.075348 0.000000 6 C 2.502094 2.796192 3.469442 1.478574 2.161710 7 C 3.055606 2.859254 4.124681 2.502179 3.394335 8 H 4.124342 3.903904 5.191093 3.469414 4.249751 9 H 3.393737 3.832417 4.249139 2.161402 2.379311 10 H 2.859674 2.302085 3.904785 2.796112 3.832719 11 C 4.320798 3.988574 4.958681 4.417972 5.121845 12 C 3.822836 3.583264 4.210103 4.189166 4.805507 13 H 4.085240 3.868031 4.866099 3.884130 4.569500 14 H 5.282534 4.823344 5.930044 5.423565 6.168981 15 H 4.511102 4.188866 4.730623 5.074034 5.675019 16 H 3.027342 3.043796 3.308655 3.381036 3.880106 6 7 8 9 10 6 C 0.000000 7 C 1.320809 0.000000 8 H 2.088537 1.073031 0.000000 9 H 1.075178 2.064599 2.391535 0.000000 10 H 2.103543 1.073044 1.822077 3.040502 0.000000 11 C 4.218282 3.806119 4.244521 4.898593 3.454976 12 C 4.439976 4.297769 4.980912 5.206246 3.862125 13 H 3.415873 3.016240 3.351990 3.980132 2.923801 14 H 5.103406 4.497556 4.768251 5.766652 4.067122 15 H 5.442416 5.258265 5.949019 6.248609 4.700022 16 H 3.901821 4.059693 4.881450 4.648012 3.750596 11 12 13 14 15 11 C 0.000000 12 C 1.315546 0.000000 13 H 1.073827 2.088570 0.000000 14 H 1.075309 2.093010 1.828324 0.000000 15 H 2.092747 1.075187 3.052891 2.450679 0.000000 16 H 2.088694 1.073901 2.439443 3.053224 1.828378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1059654 1.6275413 1.2740410 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 199.5240711258 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) = -231.656360160 A.U. after 10 cycles Convg = 0.7558D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 8.53D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 3.70D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 1.22D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381101 0.000063037 0.000265681 2 1 -0.000302950 -0.000115096 -0.000201019 3 1 0.000022165 0.000071501 0.000026191 4 6 0.000009367 -0.000057433 -0.000220320 5 1 0.000196007 0.000096201 0.000120713 6 6 -0.000437547 -0.000007736 0.000115828 7 6 -0.000080731 -0.000023138 0.000036393 8 1 -0.000024977 -0.000066348 0.000048234 9 1 -0.000017013 -0.000051190 0.000132951 10 1 -0.000064956 0.000058431 -0.000163317 11 6 0.000528077 0.000724122 -0.000103161 12 6 0.000393023 -0.000704178 -0.000013784 13 1 0.000769669 -0.000292229 0.000313313 14 1 -0.000755864 -0.000375843 -0.000377791 15 1 -0.000693554 0.000308682 -0.000339300 16 1 0.000840384 0.000371215 0.000359390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840384 RMS 0.000339163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026377 -1.528591 0.628966 2 1 0 -0.470417 -1.150565 1.465041 3 1 0 -1.067065 -2.596292 0.531179 4 6 0 -1.634401 -0.739064 -0.237915 5 1 0 -2.180162 -1.187086 -1.048549 6 6 0 -1.661001 0.739020 -0.216619 7 6 0 -1.007387 1.526889 0.617952 8 1 0 -1.098674 2.594383 0.560196 9 1 0 -2.287055 1.188187 -0.966282 10 1 0 -0.357434 1.147631 1.382603 11 6 0 2.551046 0.658634 -0.412056 12 6 0 2.548548 -0.656887 -0.405053 13 1 0 1.685612 1.220754 -0.705015 14 1 0 3.416130 1.226124 -0.123558 15 1 0 3.411496 -1.224457 -0.110371 16 1 0 1.680588 -1.218691 -0.690806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072854 0.000000 3 H 1.072942 1.821596 0.000000 4 C 1.320806 2.103390 2.088701 0.000000 5 H 2.064438 3.040180 2.391733 1.075038 0.000000 6 C 2.501963 2.795711 3.469332 1.478477 2.161370 7 C 3.055559 2.859136 4.124526 2.502039 3.393861 8 H 4.124180 3.903599 5.190852 3.469273 4.249375 9 H 3.393377 3.831614 4.248887 2.161197 2.379100 10 H 2.859653 2.302448 3.904543 2.795772 3.831937 11 C 4.320374 3.990730 4.957314 4.416091 5.118216 12 C 3.822192 3.585403 4.208382 4.187094 4.801656 13 H 4.085742 3.870498 4.865722 3.883499 4.567266 14 H 5.281157 4.824681 5.927780 5.420601 6.164225 15 H 4.509306 4.190063 4.727687 5.070795 5.669940 16 H 3.027457 3.046167 3.307661 3.379986 3.877418 6 7 8 9 10 6 C 0.000000 7 C 1.320780 0.000000 8 H 2.088546 1.072945 0.000000 9 H 1.075030 2.064478 2.391604 0.000000 10 H 2.103273 1.072830 1.821779 3.040122 0.000000 11 C 4.217345 3.804895 4.244156 4.898450 3.452416 12 C 4.438960 4.296520 4.980430 5.205990 3.859628 13 H 3.416200 3.015991 3.352591 3.981382 2.921906 14 H 5.101294 4.495308 4.766876 5.765236 4.063800 15 H 5.440291 5.256129 5.947675 6.247153 4.696873 16 H 3.901757 4.059097 4.881479 4.648779 3.748605 11 12 13 14 15 11 C 0.000000 12 C 1.315541 0.000000 13 H 1.072745 2.088102 0.000000 14 H 1.074079 2.092287 1.825600 0.000000 15 H 2.092228 1.074083 3.051448 2.450621 0.000000 16 H 2.088001 1.072676 2.439492 3.051393 1.825646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1061061 1.6285610 1.2746946 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 199.5641042150 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) = -231.656365622 A.U. after 8 cycles Convg = 0.9507D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467380 -0.000009992 0.000166363 2 1 -0.000123403 -0.000003675 0.000066291 3 1 0.000000703 0.000000868 -0.000012431 4 6 0.000052680 0.000007348 -0.000183000 5 1 0.000075697 0.000004616 -0.000061757 6 6 -0.000407661 -0.000007568 0.000178721 7 6 -0.000135017 -0.000017373 -0.000024148 8 1 -0.000044599 -0.000003443 0.000028335 9 1 -0.000080981 -0.000002301 0.000054706 10 1 0.000042540 -0.000001214 -0.000049891 11 6 0.000489395 0.000012749 -0.000129586 12 6 0.000440958 0.000014977 -0.000007674 13 1 0.000018131 0.000002198 0.000064510 14 1 0.000068658 0.000000474 -0.000097593 15 1 0.000060708 -0.000000068 -0.000078311 16 1 0.000009571 0.000002403 0.000085464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489395 RMS 0.000146700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000427 Magnitude of corrector gradient = 0.0010205643 Magnitude of analytic gradient = 0.0010163655 Magnitude of difference = 0.0000164569 Angle between gradients (degrees)= 0.8952 Pt 52 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026859 -1.528614 0.629358 2 1 0 -0.473347 -1.150615 1.467160 3 1 0 -1.066268 -2.596299 0.530679 4 6 0 -1.633478 -0.739039 -0.238479 5 1 0 -2.177088 -1.186992 -1.050670 6 6 0 -1.661367 0.738997 -0.216145 7 6 0 -1.006868 1.526816 0.617778 8 1 0 -1.099240 2.594286 0.561014 9 1 0 -2.289073 1.188157 -0.964475 10 1 0 -0.354911 1.147516 1.380761 11 6 0 2.550843 0.658678 -0.412308 12 6 0 2.548180 -0.656836 -0.404946 13 1 0 1.687125 1.220838 -0.709607 14 1 0 3.414272 1.226198 -0.119677 15 1 0 3.409332 -1.224460 -0.105836 16 1 0 1.681777 -1.218648 -0.694701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072926 0.000000 3 H 1.072959 1.821690 0.000000 4 C 1.320816 2.103449 2.088718 0.000000 5 H 2.064516 3.040316 2.391805 1.075095 0.000000 6 C 2.501907 2.795629 3.469307 1.478468 2.161442 7 C 3.055518 2.859149 4.124463 2.501983 3.393802 8 H 4.124101 3.903476 5.190778 3.469244 4.249393 9 H 3.393278 3.831391 4.248864 2.161240 2.379349 10 H 2.859684 2.302802 3.904462 2.795668 3.831724 11 C 4.320795 3.993954 4.956571 4.415017 5.115402 12 C 3.822393 3.588625 4.207274 4.185777 4.798560 13 H 4.088767 3.876821 4.867239 3.884518 4.565753 14 H 5.279554 4.825026 5.925343 5.418122 6.160644 15 H 4.506973 4.189865 4.724203 5.067855 5.665881 16 H 3.030828 3.053331 3.309265 3.380692 3.875378 6 7 8 9 10 6 C 0.000000 7 C 1.320779 0.000000 8 H 2.088554 1.072961 0.000000 9 H 1.075061 2.064526 2.391656 0.000000 10 H 2.103288 1.072873 1.821854 3.040191 0.000000 11 C 4.217541 3.804214 4.244648 4.900003 3.449270 12 C 4.438951 4.295657 4.980617 5.207312 3.856472 13 H 3.418783 3.018803 3.356288 3.984492 2.923170 14 H 5.099881 4.492292 4.765165 5.765698 4.057616 15 H 5.438688 5.253186 5.945984 6.247384 4.691031 16 H 3.903589 4.060663 4.883578 4.651144 3.748916 11 12 13 14 15 11 C 0.000000 12 C 1.315538 0.000000 13 H 1.072576 2.088036 0.000000 14 H 1.073881 2.092202 1.825126 0.000000 15 H 2.092161 1.073893 3.051232 2.450702 0.000000 16 H 2.087911 1.072494 2.439537 3.051141 1.825169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1056093 1.6288827 1.2749614 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 199.5675092067 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) = -231.656365858 A.U. after 9 cycles Convg = 0.2241D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445350 0.000001286 0.000182281 2 1 -0.000159812 -0.000023168 0.000026081 3 1 0.000004077 0.000013534 -0.000007753 4 6 0.000039825 -0.000010674 -0.000194928 5 1 0.000099700 0.000020325 -0.000033828 6 6 -0.000418206 -0.000001394 0.000167806 7 6 -0.000108713 -0.000019491 -0.000014486 8 1 -0.000044400 -0.000014917 0.000033152 9 1 -0.000075383 -0.000011167 0.000074783 10 1 0.000026393 0.000011386 -0.000079680 11 6 0.000475271 -0.000096013 -0.000127170 12 6 0.000429405 0.000125304 -0.000004497 13 1 -0.000104713 0.000048485 0.000025286 14 1 0.000207249 0.000055759 -0.000057108 15 1 0.000193981 -0.000049744 -0.000036668 16 1 -0.000119323 -0.000049509 0.000046730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475271 RMS 0.000152895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001705 Magnitude of corrector gradient = 0.0009913550 Magnitude of analytic gradient = 0.0010592874 Magnitude of difference = 0.0003333498 Angle between gradients (degrees)= 18.3250 Pt 52 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026352 -1.528594 0.629057 2 1 0 -0.471209 -1.150584 1.465596 3 1 0 -1.066648 -2.596275 0.531064 4 6 0 -1.633931 -0.739044 -0.238081 5 1 0 -2.179007 -1.187012 -1.049141 6 6 0 -1.660913 0.739001 -0.216497 7 6 0 -1.007074 1.526865 0.617890 8 1 0 -1.098697 2.594335 0.560478 9 1 0 -2.287467 1.188128 -0.965730 10 1 0 -0.356569 1.147604 1.382011 11 6 0 2.550660 0.658645 -0.412110 12 6 0 2.548103 -0.656872 -0.404995 13 1 0 1.685397 1.220802 -0.705960 14 1 0 3.415666 1.226131 -0.122831 15 1 0 3.410911 -1.224452 -0.109423 16 1 0 1.680245 -1.218696 -0.691518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072788 0.000000 3 H 1.072925 1.821516 0.000000 4 C 1.320784 2.103284 2.088708 0.000000 5 H 2.064375 3.040034 2.391739 1.074989 0.000000 6 C 2.501923 2.795597 3.469303 1.478449 2.161306 7 C 3.055540 2.859107 4.124484 2.501995 3.393751 8 H 4.124134 3.903511 5.190792 3.469234 4.249297 9 H 3.393278 3.831412 4.248823 2.161151 2.379078 10 H 2.859647 2.302563 3.904478 2.795673 3.831737 11 C 4.320076 3.991338 4.956713 4.415271 5.116836 12 C 3.821765 3.585960 4.207602 4.186170 4.800161 13 H 4.085955 3.871701 4.865599 3.883020 4.566066 14 H 5.280660 4.824901 5.927015 5.419744 6.162928 15 H 4.508565 4.190107 4.726591 5.069774 5.668480 16 H 3.027478 3.047382 3.307243 3.379266 3.875917 6 7 8 9 10 6 C 0.000000 7 C 1.320771 0.000000 8 H 2.088550 1.072932 0.000000 9 H 1.075005 2.064461 2.391632 0.000000 10 H 2.103211 1.072790 1.821730 3.040049 0.000000 11 C 4.216879 3.804232 4.243893 4.898399 3.451077 12 C 4.438446 4.295845 4.980124 5.205880 3.858321 13 H 3.416064 3.015900 3.352855 3.981481 2.921405 14 H 5.100757 4.494412 4.766379 5.765210 4.062078 15 H 5.439670 5.255219 5.947139 6.247024 4.695203 16 H 3.901482 4.058859 4.881518 4.648735 3.748001 11 12 13 14 15 11 C 0.000000 12 C 1.315539 0.000000 13 H 1.072869 2.088181 0.000000 14 H 1.074224 2.092363 1.825897 0.000000 15 H 2.092297 1.074220 3.051642 2.450624 0.000000 16 H 2.088085 1.072808 2.439546 3.051600 1.825944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1060537 1.6290385 1.2750054 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 199.5719648981 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) = -231.656364963 A.U. after 8 cycles Convg = 0.8538D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477098 -0.000022132 0.000160782 2 1 -0.000096436 0.000011983 0.000107408 3 1 -0.000002441 -0.000010883 -0.000020093 4 6 0.000055537 0.000013906 -0.000186223 5 1 0.000057164 -0.000010389 -0.000091449 6 6 -0.000409970 -0.000004608 0.000189738 7 6 -0.000141577 -0.000013075 -0.000034776 8 1 -0.000047728 0.000006503 0.000024454 9 1 -0.000092059 0.000006949 0.000041649 10 1 0.000063297 -0.000011467 -0.000028866 11 6 0.000503145 0.000103597 -0.000129836 12 6 0.000443463 -0.000075786 -0.000005512 13 1 0.000102879 -0.000036708 0.000094870 14 1 -0.000027509 -0.000044387 -0.000129280 15 1 -0.000030561 0.000041686 -0.000109481 16 1 0.000099896 0.000044811 0.000116614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503145 RMS 0.000153611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002134 Magnitude of corrector gradient = 0.0010413690 Magnitude of analytic gradient = 0.0010642507 Magnitude of difference = 0.0002670397 Angle between gradients (degrees)= 14.5190 Pt 52 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25997 NET REACTION COORDINATE UP TO THIS POINT = 13.75009 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040071 -1.528945 0.633998 2 1 0 -0.513934 -1.151442 1.490665 3 1 0 -1.066061 -2.596352 0.526026 4 6 0 -1.632098 -0.738856 -0.243724 5 1 0 -2.152385 -1.185938 -1.072391 6 6 0 -1.673137 0.738820 -0.210964 7 6 0 -1.010588 1.526327 0.616974 8 1 0 -1.114462 2.593420 0.570447 9 1 0 -2.317233 1.187692 -0.945938 10 1 0 -0.339571 1.146895 1.363952 11 6 0 2.564829 0.659073 -0.415922 12 6 0 2.560755 -0.656416 -0.405099 13 1 0 1.691292 1.221369 -0.686691 14 1 0 3.439479 1.226386 -0.153562 15 1 0 3.431924 -1.224282 -0.133202 16 1 0 1.683138 -1.217789 -0.664733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073875 0.000000 3 H 1.073168 1.822947 0.000000 4 C 1.321035 2.104430 2.088829 0.000000 5 H 2.065589 3.042198 2.392552 1.075764 0.000000 6 C 2.501498 2.795064 3.469160 1.478609 2.162505 7 C 3.055461 2.860148 4.124054 2.501625 3.393234 8 H 4.123526 3.902746 5.190187 3.469133 4.249676 9 H 3.392264 3.828899 4.248658 2.161967 2.382706 10 H 2.860708 2.308421 3.904075 2.794871 3.829382 11 C 4.345694 4.048681 4.966732 4.426970 5.107556 12 C 3.847983 3.645913 4.217125 4.196767 4.789505 13 H 4.094971 3.903092 4.862990 3.883764 4.551675 14 H 5.317750 4.897654 5.947693 5.439779 6.158936 15 H 4.547543 4.267557 4.748582 5.088435 5.662866 16 H 3.033049 3.078517 3.297944 3.376006 3.857257 6 7 8 9 10 6 C 0.000000 7 C 1.320841 0.000000 8 H 2.088603 1.073146 0.000000 9 H 1.075421 2.065112 2.392102 0.000000 10 H 2.103636 1.073410 1.822784 3.041118 0.000000 11 C 4.243669 3.821337 4.272213 4.939118 3.441142 12 C 4.462086 4.308537 5.002034 5.242900 3.846213 13 H 3.431989 3.015410 3.366775 4.017040 2.887055 14 H 5.136133 4.526233 4.809506 5.811117 4.073129 15 H 5.470052 5.278686 5.978260 6.287365 4.699800 16 H 3.911369 4.053283 4.886466 4.676364 3.714652 11 12 13 14 15 11 C 0.000000 12 C 1.315540 0.000000 13 H 1.073574 2.088381 0.000000 14 H 1.075029 2.092933 1.827679 0.000000 15 H 2.092561 1.074866 3.052436 2.450764 0.000000 16 H 2.088516 1.073667 2.439271 3.052871 1.827791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1068212 1.6133787 1.2654604 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 199.2911979133 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) = -231.656474954 A.U. after 10 cycles Convg = 0.8626D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+01 3.13D+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= 6.31D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 8.54D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-10 3.76D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-15 1.20D-08. Inverted reduced A of dimension 315 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 -0.000401785 0.000146751 0.000447132 2 1 -0.000545210 -0.000252353 -0.000514819 3 1 0.000061691 0.000164377 0.000072505 4 6 0.000130593 -0.000129286 -0.000374027 5 1 0.000387931 0.000215026 0.000326889 6 6 -0.000578882 -0.000005910 0.000134422 7 6 0.000087520 -0.000053797 0.000081576 8 1 -0.000002739 -0.000154526 0.000088875 9 1 0.000049231 -0.000126174 0.000277836 10 1 -0.000185768 0.000145346 -0.000362998 11 6 0.000521937 0.000545889 -0.000144545 12 6 0.000325149 -0.000512502 0.000008957 13 1 0.000569207 -0.000195986 0.000209581 14 1 -0.000583122 -0.000303443 -0.000289232 15 1 -0.000499978 0.000212635 -0.000235039 16 1 0.000664224 0.000303954 0.000272887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664224 RMS 0.000324284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040072 -1.528901 0.634107 2 1 0 -0.516625 -1.151558 1.491278 3 1 0 -1.064684 -2.596097 0.525994 4 6 0 -1.630827 -0.738724 -0.244064 5 1 0 -2.148896 -1.185401 -1.073430 6 6 0 -1.672975 0.738697 -0.210605 7 6 0 -1.009886 1.526248 0.616743 8 1 0 -1.114375 2.593126 0.571324 9 1 0 -2.318216 1.187210 -0.944254 10 1 0 -0.337796 1.146915 1.362046 11 6 0 2.563850 0.659081 -0.416023 12 6 0 2.559674 -0.656397 -0.404916 13 1 0 1.691727 1.221566 -0.687912 14 1 0 3.437212 1.226213 -0.152906 15 1 0 3.429474 -1.224380 -0.131994 16 1 0 1.683382 -1.217640 -0.665329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.072941 1.821767 0.000000 4 C 1.320817 2.103162 2.088861 0.000000 5 H 2.064744 3.040260 2.392433 1.075065 0.000000 6 C 2.501222 2.794032 3.468926 1.478401 2.161741 7 C 3.055348 2.859854 4.123709 2.501331 3.392208 8 H 4.123175 3.902086 5.189659 3.468833 4.248849 9 H 3.391481 3.827190 4.248104 2.161480 2.382151 10 H 2.860608 2.309039 3.903523 2.794128 3.827705 11 C 4.344916 4.050375 4.964861 4.424787 5.103359 12 C 3.846947 3.647513 4.214855 4.194395 4.785121 13 H 4.095795 3.906073 4.862707 3.883182 4.548901 14 H 5.315649 4.897956 5.944580 5.436387 6.153686 15 H 4.544940 4.267553 4.744682 5.084787 5.657387 16 H 3.033581 3.081452 3.297159 3.375026 3.854081 6 7 8 9 10 6 C 0.000000 7 C 1.320769 0.000000 8 H 2.088624 1.072944 0.000000 9 H 1.075054 2.064797 2.392239 0.000000 10 H 2.102992 1.072882 1.822043 3.040182 0.000000 11 C 4.242549 3.819709 4.271384 4.938878 3.437886 12 C 4.460870 4.306912 5.001108 5.242479 3.843100 13 H 3.432522 3.015572 3.367649 4.018276 2.885631 14 H 5.133714 4.523170 4.807276 5.809708 4.068422 15 H 5.467617 5.275840 5.976167 6.285816 4.695478 16 H 3.911414 4.052941 4.886583 4.676953 3.713021 11 12 13 14 15 11 C 0.000000 12 C 1.315532 0.000000 13 H 1.072805 2.088100 0.000000 14 H 1.074072 2.092320 1.825642 0.000000 15 H 2.092225 1.074078 3.051469 2.450695 0.000000 16 H 2.087932 1.072705 2.439325 3.051380 1.825741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1074385 1.6146477 1.2662724 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 199.3428149114 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) = -231.656480351 A.U. after 9 cycles Convg = 0.3993D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557936 -0.000011677 0.000215563 2 1 -0.000173185 -0.000005342 0.000090700 3 1 0.000014947 0.000002868 -0.000018083 4 6 0.000214365 0.000019685 -0.000273075 5 1 0.000125067 0.000009482 -0.000088617 6 6 -0.000490521 -0.000019474 0.000273128 7 6 -0.000048451 -0.000032170 -0.000068454 8 1 -0.000052815 -0.000006885 0.000042675 9 1 -0.000113508 -0.000006275 0.000087470 10 1 0.000078012 -0.000001699 -0.000084139 11 6 0.000468225 0.000021853 -0.000170776 12 6 0.000390701 0.000021757 0.000021323 13 1 0.000024773 0.000003006 0.000047562 14 1 0.000060656 -0.000000634 -0.000092759 15 1 0.000048215 0.000000682 -0.000062656 16 1 0.000011456 0.000004824 0.000080138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557936 RMS 0.000166690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000927 Magnitude of corrector gradient = 0.0011590190 Magnitude of analytic gradient = 0.0011548607 Magnitude of difference = 0.0000266139 Angle between gradients (degrees)= 1.3019 Pt 53 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040171 -1.528920 0.634275 2 1 0 -0.518026 -1.151593 1.492291 3 1 0 -1.064084 -2.596096 0.525728 4 6 0 -1.630146 -0.738689 -0.244362 5 1 0 -2.147085 -1.185287 -1.074513 6 6 0 -1.673050 0.738665 -0.210287 7 6 0 -1.009315 1.526183 0.616566 8 1 0 -1.114408 2.593038 0.571779 9 1 0 -2.319364 1.187149 -0.943047 10 1 0 -0.335966 1.146809 1.360759 11 6 0 2.563410 0.659119 -0.416193 12 6 0 2.559081 -0.656354 -0.404770 13 1 0 1.692438 1.221647 -0.691319 14 1 0 3.435714 1.226254 -0.150030 15 1 0 3.427688 -1.224383 -0.128546 16 1 0 1.683795 -1.217592 -0.668142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072941 0.000000 3 H 1.072949 1.821815 0.000000 4 C 1.320810 2.103156 2.088882 0.000000 5 H 2.064776 3.040304 2.392498 1.075093 0.000000 6 C 2.501153 2.793910 3.468889 1.478370 2.161756 7 C 3.055311 2.859851 4.123644 2.501255 3.392099 8 H 4.123100 3.901958 5.189582 3.468786 4.248815 9 H 3.391358 3.826931 4.248055 2.161488 2.382312 10 H 2.860632 2.309351 3.903431 2.793997 3.827450 11 C 4.344744 4.051696 4.964107 4.423721 5.101371 12 C 3.846505 3.648656 4.213757 4.193106 4.782920 13 H 4.097556 3.909804 4.863618 3.883588 4.547758 14 H 5.314101 4.897289 5.942659 5.434413 6.151248 15 H 4.542730 4.266271 4.741907 5.082420 5.654598 16 H 3.035326 3.085424 3.297944 3.375077 3.852509 6 7 8 9 10 6 C 0.000000 7 C 1.320763 0.000000 8 H 2.088637 1.072953 0.000000 9 H 1.075079 2.064840 2.392308 0.000000 10 H 2.102989 1.072915 1.822097 3.040233 0.000000 11 C 4.242207 3.818738 4.271121 4.939420 3.435372 12 C 4.460363 4.305816 5.000672 5.242849 3.840545 13 H 3.433828 3.017081 3.369646 4.019840 2.886355 14 H 5.132334 4.520610 4.805489 5.809589 4.063788 15 H 5.466056 5.273310 5.974428 6.285499 4.691021 16 H 3.912159 4.053594 4.887560 4.677995 3.712987 11 12 13 14 15 11 C 0.000000 12 C 1.315530 0.000000 13 H 1.072718 2.088078 0.000000 14 H 1.073964 2.092270 1.825384 0.000000 15 H 2.092199 1.073981 3.051371 2.450744 0.000000 16 H 2.087881 1.072604 2.439365 3.051237 1.825479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1072751 1.6152355 1.2666738 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 199.3524972559 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) = -231.656480652 A.U. after 8 cycles Convg = 0.7745D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533924 -0.000008363 0.000233465 2 1 -0.000192356 -0.000017072 0.000072959 3 1 0.000016337 0.000009330 -0.000018531 4 6 0.000188768 0.000000228 -0.000286307 5 1 0.000136893 0.000016321 -0.000076125 6 6 -0.000496644 -0.000004353 0.000257831 7 6 -0.000028246 -0.000031856 -0.000052946 8 1 -0.000053271 -0.000014032 0.000044908 9 1 -0.000106960 -0.000011414 0.000102289 10 1 0.000065110 0.000008804 -0.000106074 11 6 0.000460602 -0.000034219 -0.000168427 12 6 0.000386964 0.000079039 0.000022524 13 1 -0.000039307 0.000024269 0.000029449 14 1 0.000137488 0.000030050 -0.000073538 15 1 0.000118592 -0.000022676 -0.000043092 16 1 -0.000060046 -0.000024056 0.000061616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533924 RMS 0.000166871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000010 Magnitude of corrector gradient = 0.0011372156 Magnitude of analytic gradient = 0.0011561178 Magnitude of difference = 0.0001765545 Angle between gradients (degrees)= 8.7801 Pt 53 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26171 NET REACTION COORDINATE UP TO THIS POINT = 14.01180 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053481 -1.529246 0.639484 2 1 0 -0.566132 -1.152667 1.519880 3 1 0 -1.060038 -2.595846 0.519900 4 6 0 -1.625183 -0.738298 -0.251012 5 1 0 -2.112538 -1.183377 -1.101066 6 6 0 -1.684899 0.738294 -0.203771 7 6 0 -1.010565 1.525476 0.614953 8 1 0 -1.129960 2.591630 0.583661 9 1 0 -2.352342 1.186005 -0.918806 10 1 0 -0.312936 1.146037 1.337747 11 6 0 2.574795 0.659606 -0.420209 12 6 0 2.568590 -0.655823 -0.404264 13 1 0 1.697286 1.222517 -0.675547 14 1 0 3.455469 1.226340 -0.178556 15 1 0 3.443962 -1.224242 -0.148540 16 1 0 1.684927 -1.216489 -0.643152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074439 0.000000 3 H 1.073303 1.823916 0.000000 4 C 1.321146 2.104603 2.089062 0.000000 5 H 2.066578 3.043300 2.393816 1.076198 0.000000 6 C 2.500301 2.792552 3.468521 1.478554 2.163524 7 C 3.055122 2.861619 4.122715 2.500465 3.390716 8 H 4.121964 3.900535 5.188339 3.468479 4.249052 9 H 3.389380 3.821926 4.247625 2.162787 2.388451 10 H 2.862362 2.319768 3.902400 2.792288 3.822637 11 C 4.367884 4.112627 4.969284 4.429738 5.082445 12 C 3.869325 3.711558 4.217192 4.197383 4.762017 13 H 4.107094 3.947715 4.859200 3.881214 4.525942 14 H 5.347249 4.971683 5.957076 5.447759 6.136812 15 H 4.576134 4.343915 4.755431 5.093415 5.637701 16 H 3.040042 3.122507 3.284836 3.367383 3.825118 6 7 8 9 10 6 C 0.000000 7 C 1.320867 0.000000 8 H 2.088746 1.073275 0.000000 9 H 1.075732 2.065919 2.393200 0.000000 10 H 2.103524 1.073821 1.823709 3.041842 0.000000 11 C 4.265915 3.830939 4.297171 4.980197 3.415554 12 C 4.480617 4.313608 5.020082 5.279456 3.818965 13 H 3.449089 3.014901 3.384286 4.057091 2.846083 14 H 5.163546 4.545832 4.844703 5.854934 4.062818 15 H 5.491795 5.290243 6.001479 6.324534 4.684181 16 H 3.920454 4.045600 4.891874 4.706113 3.673819 11 12 13 14 15 11 C 0.000000 12 C 1.315540 0.000000 13 H 1.073354 2.088283 0.000000 14 H 1.074789 2.092854 1.827080 0.000000 15 H 2.092400 1.074603 3.052088 2.450793 0.000000 16 H 2.088373 1.073440 2.439253 3.052554 1.827267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1086166 1.6030565 1.2593240 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 199.1278067134 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) = -231.656613216 A.U. after 10 cycles Convg = 0.9302D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.52D+01 3.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 8.57D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-10 3.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 1.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459759 0.000221244 0.000635880 2 1 -0.000742211 -0.000386174 -0.000840727 3 1 0.000094850 0.000258696 0.000123582 4 6 0.000258313 -0.000189890 -0.000547672 5 1 0.000555470 0.000331539 0.000541780 6 6 -0.000753279 0.000005481 0.000167992 7 6 0.000263791 -0.000095322 0.000121936 8 1 0.000031393 -0.000249305 0.000127510 9 1 0.000145322 -0.000213164 0.000436953 10 1 -0.000345410 0.000244454 -0.000572310 11 6 0.000540019 0.000395530 -0.000197650 12 6 0.000283888 -0.000343748 0.000041477 13 1 0.000394049 -0.000118160 0.000131576 14 1 -0.000430407 -0.000239988 -0.000223313 15 1 -0.000336683 0.000135490 -0.000155696 16 1 0.000500655 0.000243316 0.000208681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840727 RMS 0.000367603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053432 -1.529188 0.639372 2 1 0 -0.568081 -1.152847 1.519161 3 1 0 -1.058847 -2.595481 0.520209 4 6 0 -1.624249 -0.738125 -0.251106 5 1 0 -2.109935 -1.182622 -1.101047 6 6 0 -1.684750 0.738118 -0.203439 7 6 0 -1.010014 1.525367 0.614691 8 1 0 -1.129415 2.591218 0.584354 9 1 0 -2.352766 1.185313 -0.917311 10 1 0 -0.312086 1.146092 1.335960 11 6 0 2.574013 0.659623 -0.420270 12 6 0 2.567728 -0.655789 -0.404088 13 1 0 1.697802 1.222698 -0.677578 14 1 0 3.453429 1.226188 -0.176873 15 1 0 3.441788 -1.224341 -0.146414 16 1 0 1.685312 -1.216299 -0.644694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072952 0.000000 3 H 1.072945 1.822072 0.000000 4 C 1.320819 2.102696 2.089109 0.000000 5 H 2.065276 3.040344 2.393622 1.075113 0.000000 6 C 2.499913 2.791066 3.468184 1.478251 2.162342 7 C 3.054963 2.861155 4.122220 2.500057 3.389216 8 H 4.121473 3.899614 5.187575 3.468051 4.247807 9 H 3.388222 3.819489 4.246775 2.161985 2.387434 10 H 2.862159 2.320392 3.901599 2.791205 3.820232 11 C 4.367160 4.113295 4.967683 4.428061 5.079044 12 C 3.868388 3.712041 4.215302 4.195575 4.758553 13 H 4.108104 3.950077 4.859248 3.881074 4.523688 14 H 5.345104 4.970803 5.954134 5.444892 6.132494 15 H 4.573554 4.342615 4.751855 5.090393 5.633355 16 H 3.040960 3.124751 3.284745 3.367010 3.822733 6 7 8 9 10 6 C 0.000000 7 C 1.320745 0.000000 8 H 2.088778 1.072947 0.000000 9 H 1.075101 2.065345 2.393356 0.000000 10 H 2.102475 1.072932 1.822451 3.040254 0.000000 11 C 4.265002 3.829610 4.296011 4.979613 3.413292 12 C 4.479599 4.312260 5.018858 5.278665 3.816788 13 H 3.449824 3.015599 3.385037 4.057828 2.846025 14 H 5.161376 4.542951 4.842027 5.853359 4.058840 15 H 5.489617 5.287601 5.999034 6.322782 4.680594 16 H 3.920685 4.045685 4.891874 4.706180 3.673347 11 12 13 14 15 11 C 0.000000 12 C 1.315527 0.000000 13 H 1.072849 2.088128 0.000000 14 H 1.074062 2.092351 1.825635 0.000000 15 H 2.092212 1.074072 3.051495 2.450746 0.000000 16 H 2.087879 1.072716 2.439250 3.051366 1.825803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096934 1.6041185 1.2600020 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 199.1837147014 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) = -231.656619520 A.U. after 9 cycles Convg = 0.3857D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659414 -0.000013921 0.000251304 2 1 -0.000220016 -0.000005861 0.000112227 3 1 0.000028069 0.000004793 -0.000021893 4 6 0.000370104 0.000039252 -0.000352032 5 1 0.000171606 0.000015240 -0.000113536 6 6 -0.000576806 -0.000037950 0.000373717 7 6 0.000025712 -0.000049474 -0.000116843 8 1 -0.000059357 -0.000010457 0.000057022 9 1 -0.000145261 -0.000011459 0.000119689 10 1 0.000110270 -0.000003035 -0.000117074 11 6 0.000464817 0.000030376 -0.000217983 12 6 0.000352516 0.000031343 0.000055008 13 1 0.000029946 0.000004604 0.000030579 14 1 0.000057258 -0.000001258 -0.000089537 15 1 0.000039467 0.000000802 -0.000046983 16 1 0.000011091 0.000007005 0.000076334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659414 RMS 0.000195794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000677 Magnitude of corrector gradient = 0.0013580950 Magnitude of analytic gradient = 0.0013564990 Magnitude of difference = 0.0000214109 Angle between gradients (degrees)= 0.9013 Pt 54 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26367 NET REACTION COORDINATE UP TO THIS POINT = 14.27548 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066615 -1.529546 0.644665 2 1 0 -0.620683 -1.154297 1.547862 3 1 0 -1.052042 -2.594886 0.513943 4 6 0 -1.616812 -0.737493 -0.258468 5 1 0 -2.069002 -1.179645 -1.129728 6 6 0 -1.696492 0.737500 -0.195800 7 6 0 -1.008988 1.524367 0.612269 8 1 0 -1.143967 2.589147 0.597850 9 1 0 -2.388783 1.183364 -0.888533 10 1 0 -0.283495 1.145090 1.307841 11 6 0 2.583252 0.660260 -0.424805 12 6 0 2.574495 -0.655080 -0.402791 13 1 0 1.704332 1.223965 -0.671930 14 1 0 3.467600 1.226215 -0.197275 15 1 0 3.451396 -1.224241 -0.155877 16 1 0 1.687025 -1.214805 -0.627337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074910 0.000000 3 H 1.073429 1.824926 0.000000 4 C 1.321255 2.104478 2.089376 0.000000 5 H 2.067772 3.044299 2.395572 1.076600 0.000000 6 C 2.498524 2.788659 3.467542 1.478472 2.164816 7 C 3.054628 2.863801 4.120651 2.498728 3.386719 8 H 4.119685 3.897399 5.185527 3.467477 4.247824 9 H 3.385072 3.811412 4.246056 2.163935 2.396716 10 H 2.864743 2.336340 3.899789 2.788400 3.812370 11 C 4.388683 4.177227 4.969164 4.429664 5.052290 12 C 3.888385 3.776695 4.213671 4.194601 4.729236 13 H 4.122304 3.998663 4.856698 3.879210 4.497218 14 H 5.372353 5.042459 5.961024 5.450792 6.108321 15 H 4.598532 4.414685 4.754816 5.092561 5.605815 16 H 3.049521 3.171855 3.272557 3.358456 3.789640 6 7 8 9 10 6 C 0.000000 7 C 1.320907 0.000000 8 H 2.088961 1.073398 0.000000 9 H 1.076078 2.067009 2.394812 0.000000 10 H 2.103241 1.074249 1.824774 3.042658 0.000000 11 C 4.286562 3.837498 4.319559 5.020938 3.384576 12 C 4.497049 4.315285 5.035201 5.315069 3.786156 13 H 3.468278 3.016872 3.404243 4.099044 2.806630 14 H 5.187166 4.558958 4.874049 5.897194 4.042606 15 H 5.509153 5.295274 6.018920 6.359327 4.658928 16 H 3.930128 4.038338 4.897514 4.736207 3.632762 11 12 13 14 15 11 C 0.000000 12 C 1.315553 0.000000 13 H 1.073003 2.088164 0.000000 14 H 1.074312 2.092640 1.826038 0.000000 15 H 2.092210 1.074182 3.051599 2.450860 0.000000 16 H 2.088088 1.072994 2.439239 3.051881 1.826299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1117074 1.5947556 1.2544821 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 199.0056496810 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) = -231.656775522 A.U. after 10 cycles Convg = 0.9364D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D+01 3.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 8.62D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-10 3.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.45 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 -0.000539456 0.000285049 0.000735554 2 1 -0.000866528 -0.000490985 -0.001134338 3 1 0.000109082 0.000340776 0.000181133 4 6 0.000372299 -0.000216154 -0.000646286 5 1 0.000674416 0.000433386 0.000743073 6 6 -0.000869456 0.000008232 0.000200893 7 6 0.000407523 -0.000159237 0.000142682 8 1 0.000072784 -0.000333733 0.000161107 9 1 0.000261113 -0.000305454 0.000590503 10 1 -0.000546442 0.000343160 -0.000766126 11 6 0.000511067 0.000120674 -0.000250980 12 6 0.000264664 -0.000046294 0.000078445 13 1 0.000127520 -0.000009383 0.000036872 14 1 -0.000113827 -0.000099341 -0.000134028 15 1 -0.000056765 0.000019596 -0.000058088 16 1 0.000192004 0.000109710 0.000119585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134338 RMS 0.000417350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066638 -1.529482 0.644403 2 1 0 -0.622089 -1.154518 1.546129 3 1 0 -1.051316 -2.594454 0.514672 4 6 0 -1.616152 -0.737261 -0.258348 5 1 0 -2.067131 -1.178671 -1.128864 6 6 0 -1.696288 0.737267 -0.195545 7 6 0 -1.008777 1.524263 0.612065 8 1 0 -1.143239 2.588672 0.598433 9 1 0 -2.388525 1.182433 -0.887375 10 1 0 -0.283927 1.145221 1.306479 11 6 0 2.582782 0.660264 -0.424883 12 6 0 2.573937 -0.655044 -0.402651 13 1 0 1.704555 1.224121 -0.673601 14 1 0 3.466552 1.226068 -0.195974 15 1 0 3.450180 -1.224306 -0.154159 16 1 0 1.687084 -1.214660 -0.628579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073001 0.000000 3 H 1.072954 1.822514 0.000000 4 C 1.320810 2.101999 2.089442 0.000000 5 H 2.066043 3.040447 2.395315 1.075185 0.000000 6 C 2.498024 2.786788 3.467098 1.478039 2.163199 7 C 3.054464 2.863192 4.120088 2.498202 3.384789 8 H 4.119122 3.896305 5.184618 3.466922 4.246175 9 H 3.383521 3.808357 4.244849 2.162744 2.395084 10 H 2.864440 2.336790 3.898848 2.786978 3.809355 11 C 4.388237 4.177262 4.968161 4.428528 5.049650 12 C 3.887769 3.776480 4.212512 4.193379 4.726635 13 H 4.122981 3.999800 4.856782 3.878988 4.495141 14 H 5.371135 5.041735 5.959240 5.449076 6.105301 15 H 4.597007 4.413527 4.752694 5.090755 5.602932 16 H 3.050014 3.172579 3.272567 3.358028 3.787574 6 7 8 9 10 6 C 0.000000 7 C 1.320707 0.000000 8 H 2.089010 1.072955 0.000000 9 H 1.075171 2.066125 2.394968 0.000000 10 H 2.101729 1.072982 1.822990 3.040347 0.000000 11 C 4.285903 3.836802 4.318467 5.020005 3.383905 12 C 4.496248 4.314495 5.034010 5.313879 3.785428 13 H 3.468616 3.017481 3.404409 4.098871 2.807312 14 H 5.185928 4.557457 4.872160 5.895919 4.041039 15 H 5.507778 5.293772 6.017033 6.357710 4.657432 16 H 3.929981 4.038386 4.897103 4.735359 3.632957 11 12 13 14 15 11 C 0.000000 12 C 1.315526 0.000000 13 H 1.072883 2.088181 0.000000 14 H 1.074049 2.092381 1.825586 0.000000 15 H 2.092194 1.074062 3.051528 2.450786 0.000000 16 H 2.087847 1.072716 2.439259 3.051361 1.825834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1131533 1.5954880 1.2549470 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 199.0621549006 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) = -231.656783314 A.U. after 8 cycles Convg = 0.7845D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745043 -0.000018573 0.000261654 2 1 -0.000254717 -0.000006717 0.000122506 3 1 0.000036567 0.000006625 -0.000022115 4 6 0.000491342 0.000062971 -0.000399258 5 1 0.000206603 0.000022121 -0.000128601 6 6 -0.000635055 -0.000060762 0.000456551 7 6 0.000072645 -0.000064673 -0.000156419 8 1 -0.000061715 -0.000014039 0.000068269 9 1 -0.000166696 -0.000017745 0.000144477 10 1 0.000129782 -0.000004221 -0.000141248 11 6 0.000471335 0.000037325 -0.000265038 12 6 0.000321053 0.000043186 0.000090632 13 1 0.000033064 0.000006967 0.000015196 14 1 0.000057934 -0.000001622 -0.000088521 15 1 0.000034457 0.000000308 -0.000032726 16 1 0.000008443 0.000008849 0.000074642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745043 RMS 0.000220865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000319 Magnitude of corrector gradient = 0.0015307533 Magnitude of analytic gradient = 0.0015301980 Magnitude of difference = 0.0000202843 Angle between gradients (degrees)= 0.7591 Pt 55 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26414 NET REACTION COORDINATE UP TO THIS POINT = 14.53962 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079716 -1.529869 0.649370 2 1 0 -0.676232 -1.156381 1.573187 3 1 0 -1.043560 -2.593495 0.508930 4 6 0 -1.607778 -0.736394 -0.265662 5 1 0 -2.023831 -1.174614 -1.156906 6 6 0 -1.707615 0.736412 -0.187550 7 6 0 -1.007185 1.523113 0.609450 8 1 0 -1.156775 2.586065 0.612682 9 1 0 -2.424252 1.179568 -0.857110 10 1 0 -0.255206 1.144283 1.276726 11 6 0 2.591243 0.660969 -0.429793 12 6 0 2.579525 -0.654223 -0.400891 13 1 0 1.711373 1.225664 -0.671313 14 1 0 3.479264 1.225933 -0.214494 15 1 0 3.457580 -1.224239 -0.160154 16 1 0 1.688345 -1.212876 -0.613004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075049 0.000000 3 H 1.073467 1.825615 0.000000 4 C 1.321263 2.103695 2.089774 0.000000 5 H 2.068863 3.044629 2.397742 1.076779 0.000000 6 C 2.496141 2.783273 3.466170 1.478251 2.166025 7 C 3.054104 2.866706 4.117995 2.496378 3.381022 8 H 4.116818 3.893506 5.181835 3.466067 4.245695 9 H 3.379098 3.797179 4.243627 2.165028 2.406737 10 H 2.867835 2.357585 3.896408 2.783048 3.798405 11 C 4.409115 4.241589 4.968352 4.428469 5.019658 12 C 3.906386 3.840455 4.208954 4.190292 4.693959 13 H 4.138519 4.051243 4.854750 3.876982 4.466417 14 H 5.396758 5.112667 5.963833 5.452646 6.077403 15 H 4.619069 4.483021 4.752136 5.089890 5.571521 16 H 3.058796 3.220845 3.260083 3.348449 3.752005 6 7 8 9 10 6 C 0.000000 7 C 1.320874 0.000000 8 H 2.089260 1.073431 0.000000 9 H 1.076227 2.068066 2.396877 0.000000 10 H 2.102368 1.074356 1.825518 3.042903 0.000000 11 C 4.306338 3.843436 4.340551 5.060309 3.353814 12 C 4.512089 4.315793 5.048439 5.348711 3.752962 13 H 3.487530 3.019832 3.424267 4.140052 2.769280 14 H 5.209997 4.571151 4.901738 5.938569 4.022023 15 H 5.524866 5.298524 6.033901 6.392181 4.632419 16 H 3.938690 4.030621 4.901935 4.764118 3.592307 11 12 13 14 15 11 C 0.000000 12 C 1.315562 0.000000 13 H 1.073025 2.088251 0.000000 14 H 1.074300 2.092669 1.825958 0.000000 15 H 2.092189 1.074175 3.051647 2.450870 0.000000 16 H 2.088082 1.072981 2.439346 3.051884 1.826307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1162273 1.5872657 1.2501568 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 198.9067938148 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) = -231.656953500 A.U. after 10 cycles Convg = 0.9390D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 3.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-01 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-03 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 8.66D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 3.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 1.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.49 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 -0.000641376 0.000293697 0.000748774 2 1 -0.000836605 -0.000513489 -0.001229517 3 1 0.000098174 0.000355708 0.000205036 4 6 0.000475367 -0.000206518 -0.000690887 5 1 0.000681966 0.000460551 0.000815258 6 6 -0.000920770 -0.000007444 0.000259336 7 6 0.000440167 -0.000180594 0.000106585 8 1 0.000094211 -0.000349606 0.000161009 9 1 0.000301168 -0.000328718 0.000616837 10 1 -0.000604358 0.000359459 -0.000769853 11 6 0.000531567 0.000117556 -0.000303065 12 6 0.000246100 -0.000023027 0.000116796 13 1 0.000127330 -0.000008256 0.000022501 14 1 -0.000114122 -0.000100299 -0.000129610 15 1 -0.000063141 0.000020646 -0.000043839 16 1 0.000184324 0.000110335 0.000114638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229517 RMS 0.000441613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079878 -1.529856 0.649054 2 1 0 -0.677121 -1.156694 1.570997 3 1 0 -1.043390 -2.593130 0.509842 4 6 0 -1.607298 -0.736151 -0.265455 5 1 0 -2.022550 -1.173585 -1.155644 6 6 0 -1.707436 0.736168 -0.187324 7 6 0 -1.007204 1.523034 0.609314 8 1 0 -1.155970 2.585632 0.613041 9 1 0 -2.423612 1.178592 -0.856303 10 1 0 -0.256387 1.144474 1.275922 11 6 0 2.591075 0.660981 -0.429954 12 6 0 2.579224 -0.654168 -0.400737 13 1 0 1.711722 1.225823 -0.672505 14 1 0 3.478693 1.225782 -0.213877 15 1 0 3.456762 -1.224311 -0.158964 16 1 0 1.688458 -1.212674 -0.613627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073054 0.000000 3 H 1.072969 1.823061 0.000000 4 C 1.320783 2.101106 2.089845 0.000000 5 H 2.067001 3.040566 2.397438 1.075276 0.000000 6 C 2.495640 2.781397 3.465721 1.477786 2.164277 7 C 3.054014 2.866136 4.117525 2.495847 3.379018 8 H 4.116349 3.892554 5.181013 3.465500 4.243927 9 H 3.377486 3.794151 4.242317 2.163726 2.404827 10 H 2.867602 2.357851 3.895630 2.781646 3.795424 11 C 4.409073 4.241327 4.968077 4.427795 5.017748 12 C 3.906138 3.839798 4.208569 4.189509 4.692121 13 H 4.139241 4.051699 4.855203 3.876974 4.464905 14 H 5.396180 5.112021 5.962976 5.451526 6.075159 15 H 4.618155 4.481777 4.751035 5.088648 5.569453 16 H 3.059191 3.220509 3.260496 3.348179 3.750585 6 7 8 9 10 6 C 0.000000 7 C 1.320650 0.000000 8 H 2.089310 1.072967 0.000000 9 H 1.075259 2.067096 2.397008 0.000000 10 H 2.100796 1.073033 1.823622 3.040462 0.000000 11 C 4.306010 3.843283 4.339639 5.059326 3.354372 12 C 4.511544 4.315423 5.047348 5.347422 3.753263 13 H 3.487951 3.020588 3.424232 4.139686 2.770638 14 H 5.209257 4.570478 4.900315 5.937351 4.022055 15 H 5.523877 5.297655 6.032326 6.390542 4.632225 16 H 3.938503 4.030666 4.901286 4.762999 3.592904 11 12 13 14 15 11 C 0.000000 12 C 1.315527 0.000000 13 H 1.072912 2.088249 0.000000 14 H 1.074036 2.092409 1.825520 0.000000 15 H 2.092170 1.074053 3.051565 2.450807 0.000000 16 H 2.087830 1.072713 2.439319 3.051361 1.825857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1176713 1.5876968 1.2504190 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 198.9603003374 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) = -231.656961855 A.U. after 8 cycles Convg = 0.7458D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795121 -0.000029488 0.000251107 2 1 -0.000270501 -0.000009675 0.000119364 3 1 0.000037813 0.000007493 -0.000019913 4 6 0.000554837 0.000080621 -0.000409803 5 1 0.000223509 0.000028362 -0.000130661 6 6 -0.000646993 -0.000078330 0.000499654 7 6 0.000085215 -0.000072414 -0.000168005 8 1 -0.000059900 -0.000016481 0.000073320 9 1 -0.000171511 -0.000022986 0.000155629 10 1 0.000131773 -0.000003763 -0.000150649 11 6 0.000483781 0.000043891 -0.000311912 12 6 0.000295529 0.000055081 0.000124981 13 1 0.000037284 0.000008994 0.000000938 14 1 0.000058481 -0.000002195 -0.000087869 15 1 0.000029067 -0.000000052 -0.000019329 16 1 0.000006738 0.000010941 0.000073150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795121 RMS 0.000233312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000032 Magnitude of corrector gradient = 0.0016152741 Magnitude of analytic gradient = 0.0016164313 Magnitude of difference = 0.0000165342 Angle between gradients (degrees)= 0.5848 Pt 56 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26424 NET REACTION COORDINATE UP TO THIS POINT = 14.80386 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093242 -1.530404 0.653647 2 1 0 -0.732241 -1.159207 1.595887 3 1 0 -1.035745 -2.591972 0.504809 4 6 0 -1.598476 -0.735070 -0.272573 5 1 0 -1.978026 -1.168434 -1.182488 6 6 0 -1.718407 0.735090 -0.179093 7 6 0 -1.005576 1.521768 0.606754 8 1 0 -1.168577 2.582566 0.627757 9 1 0 -2.458309 1.174876 -0.825381 10 1 0 -0.228961 1.143661 1.245732 11 6 0 2.599556 0.661794 -0.435538 12 6 0 2.584261 -0.653173 -0.398439 13 1 0 1.719429 1.227719 -0.673039 14 1 0 3.491028 1.225470 -0.231910 15 1 0 3.462731 -1.224289 -0.162220 16 1 0 1.689571 -1.210445 -0.598661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075140 0.000000 3 H 1.073492 1.826303 0.000000 4 C 1.321250 2.102712 2.090233 0.000000 5 H 2.070086 3.044903 2.400275 1.076944 0.000000 6 C 2.493342 2.776948 3.464548 1.478003 2.167397 7 C 3.053791 2.870666 4.115113 2.493604 3.374053 8 H 4.113742 3.889541 5.177703 3.464407 4.242900 9 H 3.371865 3.780185 4.240547 2.166288 2.418533 10 H 2.871963 2.383087 3.892919 2.776770 3.781701 11 C 4.430442 4.306229 4.968567 4.427331 4.986174 12 C 3.924340 3.902895 4.204669 4.185431 4.657755 13 H 4.156737 4.105621 4.854724 3.875746 4.435343 14 H 5.421678 5.183004 5.967185 5.454211 6.045240 15 H 4.638560 4.548952 4.748871 5.085994 5.535874 16 H 3.068339 3.268615 3.248633 3.338199 3.714012 6 7 8 9 10 6 C 0.000000 7 C 1.320812 0.000000 8 H 2.089614 1.073454 0.000000 9 H 1.076362 2.069246 2.399294 0.000000 10 H 2.101310 1.074425 1.826258 3.043103 0.000000 11 C 4.326193 3.850053 4.361054 5.098748 3.325564 12 C 4.526404 4.315983 5.060324 5.380664 3.721038 13 H 3.507903 3.024895 3.445034 4.180848 2.735867 14 H 5.232731 4.583732 4.928758 5.979078 4.003553 15 H 5.539282 5.300747 6.046919 6.422966 4.606312 16 H 3.946576 4.022665 4.905104 4.790205 3.553078 11 12 13 14 15 11 C 0.000000 12 C 1.315579 0.000000 13 H 1.072988 2.088323 0.000000 14 H 1.074206 2.092668 1.825695 0.000000 15 H 2.092148 1.074097 3.051620 2.450913 0.000000 16 H 2.088051 1.072898 2.439481 3.051792 1.826135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1215304 1.5798087 1.2458362 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 198.8136491797 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) = -231.657133135 A.U. after 10 cycles Convg = 0.9321D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.48D+01 3.04D+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= 6.16D-01 2.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-03 2.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 8.67D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 3.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 9.91D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691965 0.000292991 0.000705265 2 1 -0.000772822 -0.000523454 -0.001298868 3 1 0.000075974 0.000356705 0.000223427 4 6 0.000494801 -0.000214430 -0.000666639 5 1 0.000658480 0.000475715 0.000884283 6 6 -0.000892525 -0.000011001 0.000260992 7 6 0.000423382 -0.000187485 0.000100001 8 1 0.000113264 -0.000353536 0.000150746 9 1 0.000345381 -0.000340544 0.000614116 10 1 -0.000657352 0.000367109 -0.000737614 11 6 0.000539684 0.000061774 -0.000348486 12 6 0.000227357 0.000052433 0.000149310 13 1 0.000084563 0.000008824 -0.000002937 14 1 -0.000057459 -0.000078443 -0.000114002 15 1 -0.000018240 0.000003098 -0.000017700 16 1 0.000127477 0.000090242 0.000098106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298868 RMS 0.000445139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093527 -1.530473 0.653281 2 1 0 -0.732866 -1.159667 1.593485 3 1 0 -1.036032 -2.591716 0.505766 4 6 0 -1.598100 -0.734826 -0.272298 5 1 0 -1.977051 -1.167362 -1.181008 6 6 0 -1.718211 0.734845 -0.178891 7 6 0 -1.005784 1.521738 0.606701 8 1 0 -1.167802 2.582206 0.627939 9 1 0 -2.457382 1.173877 -0.824857 10 1 0 -0.230671 1.143950 1.245436 11 6 0 2.599623 0.661812 -0.435812 12 6 0 2.584122 -0.653090 -0.398246 13 1 0 1.719856 1.227893 -0.674058 14 1 0 3.490912 1.225293 -0.231809 15 1 0 3.462234 -1.224343 -0.161263 16 1 0 1.689632 -1.210184 -0.598848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073107 0.000000 3 H 1.072987 1.823679 0.000000 4 C 1.320736 2.100063 2.090297 0.000000 5 H 2.068110 3.040701 2.399897 1.075381 0.000000 6 C 2.492871 2.775139 3.464120 1.477526 2.165554 7 C 3.053827 2.870219 4.114803 2.493102 3.372020 8 H 4.113428 3.888838 5.177041 3.463854 4.241040 9 H 3.370238 3.777269 4.239161 2.164910 2.416394 10 H 2.871882 2.383272 3.892417 2.775460 3.778840 11 C 4.430755 4.305962 4.968903 4.426987 4.984690 12 C 3.924361 3.902053 4.204881 4.184916 4.656338 13 H 4.157588 4.105854 4.855545 3.875889 4.434114 14 H 5.421689 5.182666 5.967143 5.453599 6.043541 15 H 4.638120 4.547767 4.748582 5.085168 5.534342 16 H 3.068613 3.267625 3.249315 3.337931 3.712857 6 7 8 9 10 6 C 0.000000 7 C 1.320571 0.000000 8 H 2.089657 1.072983 0.000000 9 H 1.075359 2.068212 2.399379 0.000000 10 H 2.099726 1.073083 1.824308 3.040601 0.000000 11 C 4.326088 3.850360 4.360387 5.097732 3.327103 12 C 4.525986 4.315927 5.059361 5.379273 3.722110 13 H 3.508361 3.025856 3.444986 4.180309 2.737894 14 H 5.232428 4.583803 4.927879 5.978006 4.004878 15 H 5.538569 5.300370 6.045651 6.421345 4.607077 16 H 3.946251 4.022688 4.904300 4.788795 3.553996 11 12 13 14 15 11 C 0.000000 12 C 1.315530 0.000000 13 H 1.072939 2.088331 0.000000 14 H 1.074023 2.092437 1.825439 0.000000 15 H 2.092141 1.074044 3.051606 2.450820 0.000000 16 H 2.087829 1.072710 2.439424 3.051372 1.825869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1228222 1.5800236 1.2459449 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 198.8631277042 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) = -231.657141884 A.U. after 9 cycles Convg = 0.2465D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800253 -0.000049111 0.000217233 2 1 -0.000263956 -0.000013957 0.000104882 3 1 0.000031628 0.000006890 -0.000016201 4 6 0.000549930 0.000088813 -0.000378846 5 1 0.000218936 0.000032526 -0.000119926 6 6 -0.000603451 -0.000087061 0.000493405 7 6 0.000063221 -0.000070239 -0.000147579 8 1 -0.000054373 -0.000017253 0.000071481 9 1 -0.000158514 -0.000026026 0.000150433 10 1 0.000116878 -0.000002062 -0.000142374 11 6 0.000497205 0.000049667 -0.000355264 12 6 0.000272769 0.000067130 0.000157256 13 1 0.000041307 0.000010691 -0.000011638 14 1 0.000059158 -0.000003148 -0.000087634 15 1 0.000024166 -0.000000167 -0.000007209 16 1 0.000005348 0.000013305 0.000071981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800253 RMS 0.000229343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000083 Magnitude of corrector gradient = 0.0015875621 Magnitude of analytic gradient = 0.0015889354 Magnitude of difference = 0.0000148768 Angle between gradients (degrees)= 0.5344 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000035926 Current lowest Hessian eigenvalue = 0.0000007595 Pt 57 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26417 NET REACTION COORDINATE UP TO THIS POINT = 15.06803 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -0.382394 -1.407797 0.493674 2 1 0 -0.108790 -1.048335 1.466001 3 1 0 -0.322961 -2.475238 0.383322 4 6 0 -1.267038 -0.691858 -0.289010 5 1 0 -1.807720 -1.206026 -1.062229 6 6 0 -1.267141 0.691824 -0.288924 7 6 0 -0.382577 1.407742 0.493934 8 1 0 -0.323334 2.475240 0.384132 9 1 0 -1.807826 1.206011 -1.062120 10 1 0 -0.108148 1.047447 1.465769 11 6 0 1.540505 0.695348 -0.220761 12 6 0 1.540529 -0.695216 -0.220300 13 1 0 1.461928 1.221365 -1.151183 14 1 0 2.075856 1.219107 0.549780 15 1 0 2.076073 -1.218273 0.550590 16 1 0 1.462006 -1.221825 -1.150340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072143 0.000000 3 H 1.074774 1.803917 0.000000 4 C 1.381216 2.132763 2.126912 0.000000 5 H 2.119693 3.050110 2.430026 1.074510 0.000000 6 C 2.409076 2.729412 3.372488 1.383683 2.119448 7 C 2.815539 2.655596 3.885013 2.409065 3.359235 8 H 3.885031 3.692160 4.950478 3.372567 4.224581 9 H 3.359218 3.789484 4.224419 2.119448 2.412037 10 H 2.654883 2.095782 3.691496 2.729003 3.789123 11 C 2.937886 2.933560 3.726934 3.132299 3.941307 12 C 2.171443 2.385070 2.646778 2.808410 3.490063 13 H 3.608264 3.803727 4.382397 3.442531 4.073173 14 H 3.598161 3.279243 4.407972 3.940850 4.854071 15 H 2.466418 2.374970 2.713540 3.486894 4.205375 16 H 2.477737 3.056589 2.666322 2.910402 3.270952 6 7 8 9 10 6 C 0.000000 7 C 1.381253 0.000000 8 H 2.127052 1.074764 0.000000 9 H 1.074504 2.119748 2.430289 0.000000 10 H 2.132764 1.072188 1.804117 3.050290 0.000000 11 C 2.808476 2.171760 2.647226 3.489983 2.384621 12 C 3.132348 2.937840 3.727078 3.941421 2.932207 13 H 2.910622 2.478577 2.667687 3.271002 3.056767 14 H 3.486701 2.466293 2.713194 4.204923 2.374527 15 H 3.940855 3.597795 4.407596 4.854138 3.277478 16 H 3.442722 3.608428 4.382959 4.073570 3.802500 11 12 13 14 15 11 C 0.000000 12 C 1.390564 0.000000 13 H 1.071705 2.132135 0.000000 14 H 1.074551 2.131720 1.808367 0.000000 15 H 2.131610 1.074555 3.037275 2.437380 0.000000 16 H 2.132095 1.071661 2.443190 3.037329 1.808384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4595304 3.6615991 2.3727362 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 227.8204848511 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) = -231.604170462 A.U. after 14 cycles Convg = 0.5018D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 3.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-01 1.88D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-03 2.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-09 6.39D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.36D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 62.52 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 0.011453983 0.002704852 -0.001891243 2 1 -0.000811566 -0.000376945 0.000160455 3 1 0.000236050 0.000181981 -0.000028481 4 6 -0.001101945 0.003555432 -0.001809572 5 1 -0.000385295 0.000025453 0.000320773 6 6 -0.001061885 -0.003525872 -0.001765080 7 6 0.011473315 -0.002792238 -0.001924384 8 1 0.000237602 -0.000184610 -0.000026232 9 1 -0.000402695 -0.000017890 0.000334675 10 1 -0.000862174 0.000434330 0.000144363 11 6 -0.010457620 0.005949268 0.003662380 12 6 -0.010447502 -0.005924312 0.003685927 13 1 0.000587358 -0.000259180 0.000076539 14 1 0.000471203 -0.000328915 -0.000491614 15 1 0.000452322 0.000308868 -0.000491783 16 1 0.000618848 0.000249778 0.000043275 ------------------------------------------------------------------- Cartesian Forces: Max 0.011473315 RMS 0.003650047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26466 NET REACTION COORDINATE UP TO THIS POINT = 0.26466 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364774 -1.403672 0.490083 2 1 0 -0.122555 -1.053460 1.475070 3 1 0 -0.318849 -2.472652 0.383036 4 6 0 -1.268653 -0.686379 -0.291691 5 1 0 -1.815662 -1.206043 -1.056676 6 6 0 -1.268743 0.686353 -0.291575 7 6 0 -0.364928 1.403585 0.490305 8 1 0 -0.319200 2.472613 0.383705 9 1 0 -1.815874 1.206090 -1.056424 10 1 0 -0.122288 1.052937 1.475043 11 6 0 1.524053 0.703806 -0.214959 12 6 0 1.524105 -0.703674 -0.214528 13 1 0 1.472946 1.219372 -1.153850 14 1 0 2.087476 1.216104 0.543895 15 1 0 2.087530 -1.215401 0.544708 16 1 0 1.473347 -1.219790 -1.153144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073088 0.000000 3 H 1.075307 1.801436 0.000000 4 C 1.393800 2.137694 2.132640 0.000000 5 H 2.129929 3.049530 2.432595 1.074463 0.000000 6 C 2.407562 2.731617 3.367003 1.372732 2.113212 7 C 2.807257 2.658115 3.877994 2.407527 3.362728 8 H 3.878013 3.696342 4.945265 3.367025 4.224525 9 H 3.362772 3.792277 4.224485 2.113222 2.412133 10 H 2.657795 2.106397 3.696064 2.731432 3.792111 11 C 2.916542 2.942024 3.720722 3.120530 3.938236 12 C 2.134090 2.385075 2.623518 2.793878 3.480751 13 H 3.600013 3.823953 4.382190 3.448416 4.087422 14 H 3.588823 3.301855 4.407175 3.947309 4.864474 15 H 2.460126 2.403388 2.719830 3.499056 4.218936 16 H 2.472386 3.079298 2.672354 2.923216 3.290451 6 7 8 9 10 6 C 0.000000 7 C 1.393786 0.000000 8 H 2.132688 1.075303 0.000000 9 H 1.074464 2.129935 2.432712 0.000000 10 H 2.137681 1.073096 1.801464 3.049592 0.000000 11 C 2.793901 2.134323 2.623864 3.480727 2.385045 12 C 3.120594 2.916466 3.720814 3.938457 2.941249 13 H 2.923095 2.472845 2.673290 3.290289 3.079538 14 H 3.498978 2.460143 2.719662 4.218680 2.403480 15 H 3.947228 3.588397 4.406782 4.864546 3.300633 16 H 3.448875 3.600316 4.382804 4.088181 3.823442 11 12 13 14 15 11 C 0.000000 12 C 1.407480 0.000000 13 H 1.072351 2.140805 0.000000 14 H 1.075060 2.139659 1.805546 0.000000 15 H 2.139616 1.075059 3.031656 2.431506 0.000000 16 H 2.140790 1.072358 2.439163 3.031613 1.805531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4700979 3.6959817 2.3887102 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 228.0143748900 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) = -231.607263419 A.U. after 11 cycles Convg = 0.3584D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.98D+01 3.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-05 1.62D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-09 6.19D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 1.98D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 62.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024133685 0.005628615 -0.004566240 2 1 -0.001666021 -0.000722973 0.000668064 3 1 0.000472644 0.000345572 -0.000060961 4 6 -0.002154010 0.006906136 -0.003715070 5 1 -0.000928508 0.000006008 0.000716605 6 6 -0.002151995 -0.006907910 -0.003706716 7 6 0.024148832 -0.005632720 -0.004569591 8 1 0.000474624 -0.000346005 -0.000068262 9 1 -0.000928601 -0.000006025 0.000719379 10 1 -0.001677162 0.000735095 0.000664531 11 6 -0.022200132 0.011987440 0.007915444 12 6 -0.022183703 -0.011993256 0.007882552 13 1 0.001204645 -0.000393198 -0.000086247 14 1 0.001122113 -0.000511955 -0.000855351 15 1 0.001119673 0.000506963 -0.000852313 16 1 0.001213917 0.000398212 -0.000085824 ------------------------------------------------------------------- Cartesian Forces: Max 0.024148832 RMS 0.007663482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 0.52927 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347044 -1.399658 0.486519 2 1 0 -0.136538 -1.059044 1.483227 3 1 0 -0.314768 -2.470032 0.382504 4 6 0 -1.270226 -0.681316 -0.294437 5 1 0 -1.824333 -1.206358 -1.050465 6 6 0 -1.270314 0.681289 -0.294316 7 6 0 -0.347191 1.399572 0.486734 8 1 0 -0.315102 2.469988 0.383122 9 1 0 -1.824543 1.206406 -1.050202 10 1 0 -0.136323 1.058574 1.483230 11 6 0 1.507657 0.712473 -0.209102 12 6 0 1.507721 -0.712344 -0.208687 13 1 0 1.483285 1.216816 -1.156075 14 1 0 2.098439 1.212697 0.537795 15 1 0 2.098465 -1.212017 0.538614 16 1 0 1.483748 -1.217215 -1.155391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074131 0.000000 3 H 1.075900 1.798400 0.000000 4 C 1.406475 2.141965 2.137908 0.000000 5 H 2.140576 3.047941 2.434966 1.074375 0.000000 6 C 2.406756 2.733838 3.361842 1.362606 2.107583 7 C 2.799231 2.661234 3.871143 2.406724 3.366868 8 H 3.871159 3.700835 4.940020 3.361854 4.224744 9 H 3.366910 3.794719 4.224721 2.107592 2.412763 10 H 2.660967 2.117618 3.700608 2.733689 3.794589 11 C 2.895670 2.950530 3.714777 3.109110 3.935983 12 C 2.096632 2.384609 2.600084 2.779442 3.472063 13 H 3.590844 3.843082 4.380990 3.453571 4.101617 14 H 3.578746 3.324120 4.405698 3.953201 4.874683 15 H 2.453250 2.431241 2.725924 3.510511 4.232439 16 H 2.465959 3.100427 2.677560 2.934757 3.309762 6 7 8 9 10 6 C 0.000000 7 C 1.406459 0.000000 8 H 2.137941 1.075897 0.000000 9 H 1.074375 2.140574 2.435050 0.000000 10 H 2.141951 1.074128 1.798413 3.047987 0.000000 11 C 2.779452 2.096844 2.600392 3.472028 2.384627 12 C 3.109184 2.895600 3.714856 3.936208 2.949850 13 H 2.934574 2.466346 2.678388 3.309538 3.100662 14 H 3.510456 2.453291 2.725782 4.232206 2.431412 15 H 3.953106 3.578313 4.405297 4.874740 3.322974 16 H 3.454074 3.591168 4.381592 4.102413 3.842677 11 12 13 14 15 11 C 0.000000 12 C 1.424817 0.000000 13 H 1.073179 2.149372 0.000000 14 H 1.075687 2.147549 1.802117 0.000000 15 H 2.147509 1.075690 3.024838 2.424714 0.000000 16 H 2.149356 1.073181 2.434032 3.024764 1.802098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4799205 3.7305183 2.4041757 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 228.2131691796 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) = -231.612510691 A.U. after 11 cycles Convg = 0.3210D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.90D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-01 1.89D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-07 8.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 5.45D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-14 2.29D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036045437 0.008241961 -0.007086490 2 1 -0.002377541 -0.001058560 0.001008731 3 1 0.000729258 0.000494979 -0.000132101 4 6 -0.002987390 0.009401149 -0.005576612 5 1 -0.001515064 -0.000054166 0.001156023 6 6 -0.002985571 -0.009405272 -0.005571938 7 6 0.036055289 -0.008235845 -0.007098428 8 1 0.000731361 -0.000495321 -0.000138224 9 1 -0.001513901 0.000053750 0.001156204 10 1 -0.002382266 0.001063957 0.001012013 11 6 -0.033180144 0.017749712 0.011985851 12 6 -0.033162293 -0.017756036 0.011958624 13 1 0.001631473 -0.000563306 -0.000159574 14 1 0.001637728 -0.000721792 -0.001175972 15 1 0.001634490 0.000718316 -0.001175485 16 1 0.001639134 0.000566474 -0.000162621 ------------------------------------------------------------------- Cartesian Forces: Max 0.036055289 RMS 0.011410686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 0.79389 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329199 -1.395638 0.482852 2 1 0 -0.149974 -1.064821 1.490156 3 1 0 -0.310281 -2.467261 0.381564 4 6 0 -1.271634 -0.676799 -0.297191 5 1 0 -1.833684 -1.207005 -1.043535 6 6 0 -1.271721 0.676770 -0.297069 7 6 0 -0.329342 1.395555 0.483061 8 1 0 -0.310605 2.467215 0.382152 9 1 0 -1.833887 1.207050 -1.043273 10 1 0 -0.149778 1.064373 1.490180 11 6 0 1.491158 0.721142 -0.203115 12 6 0 1.491229 -0.721016 -0.202712 13 1 0 1.492345 1.213856 -1.157623 14 1 0 2.108338 1.208926 0.531709 15 1 0 2.108343 -1.208263 0.532529 16 1 0 1.492847 -1.214240 -1.156958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075278 0.000000 3 H 1.076565 1.794857 0.000000 4 C 1.418936 2.145529 2.142583 0.000000 5 H 2.151491 3.045437 2.437193 1.074267 0.000000 6 C 2.406554 2.735989 3.357058 1.353569 2.102766 7 C 2.791193 2.664558 3.864196 2.406524 3.371478 8 H 3.864210 3.705233 4.934475 3.357068 4.225192 9 H 3.371517 3.796740 4.225174 2.102773 2.414056 10 H 2.664312 2.129195 3.705028 2.735861 3.796632 11 C 2.874893 2.958065 3.708496 3.097758 3.934289 12 C 2.058901 2.382762 2.576080 2.764832 3.463844 13 H 3.580314 3.860093 4.378262 3.457528 4.115344 14 H 3.567594 3.344924 4.403023 3.958187 4.884430 15 H 2.445238 2.457157 2.730862 3.520672 4.245416 16 H 2.457995 3.119039 2.681116 2.944554 3.328473 6 7 8 9 10 6 C 0.000000 7 C 1.418920 0.000000 8 H 2.142610 1.076563 0.000000 9 H 1.074266 2.151485 2.437261 0.000000 10 H 2.145520 1.075274 1.794869 3.045483 0.000000 11 C 2.764832 2.059100 2.576365 3.463797 2.382798 12 C 3.097839 2.874829 3.708569 3.934511 2.957432 13 H 2.944330 2.458334 2.681873 3.328204 3.119259 14 H 3.520634 2.445298 2.730740 4.245198 2.457366 15 H 3.958083 3.567159 4.402619 4.884472 3.343812 16 H 3.458059 3.580652 4.378859 4.116155 3.859746 11 12 13 14 15 11 C 0.000000 12 C 1.442158 0.000000 13 H 1.074176 2.157681 0.000000 14 H 1.076481 2.155197 1.798142 0.000000 15 H 2.155155 1.076484 3.017073 2.417189 0.000000 16 H 2.157666 1.074178 2.428097 3.016979 1.798121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4897835 3.7661614 2.4195600 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 228.4381280132 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) = -231.619608898 A.U. after 11 cycles Convg = 0.3042D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.73D+01 3.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 2.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 8.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 5.23D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-12 3.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-14 2.45D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045675506 0.010436021 -0.009402689 2 1 -0.002799280 -0.001315337 0.001104002 3 1 0.001042816 0.000647922 -0.000268265 4 6 -0.003242545 0.010437079 -0.006994535 5 1 -0.002052603 -0.000153781 0.001606015 6 6 -0.003240704 -0.010441223 -0.006991903 7 6 0.045684058 -0.010427497 -0.009417349 8 1 0.001044938 -0.000648144 -0.000273595 9 1 -0.002050936 0.000152912 0.001605398 10 1 -0.002802408 0.001319096 0.001107327 11 6 -0.042215164 0.022083260 0.015487637 12 6 -0.042197380 -0.022089930 0.015459968 13 1 0.001732489 -0.000740434 -0.000112961 14 1 0.001842494 -0.000927425 -0.001396687 15 1 0.001838874 0.000923696 -0.001396188 16 1 0.001739845 0.000743784 -0.000116175 ------------------------------------------------------------------- Cartesian Forces: Max 0.045684058 RMS 0.014419312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 1.05852 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311246 -1.391543 0.478988 2 1 0 -0.162380 -1.070607 1.495694 3 1 0 -0.305014 -2.464252 0.380039 4 6 0 -1.272781 -0.672911 -0.299907 5 1 0 -1.843644 -1.208046 -1.035805 6 6 0 -1.272868 0.672880 -0.299785 7 6 0 -0.311386 1.391464 0.479191 8 1 0 -0.305329 2.464205 0.380605 9 1 0 -1.843839 1.208086 -1.035547 10 1 0 -0.162196 1.070173 1.495733 11 6 0 1.474466 0.729656 -0.196957 12 6 0 1.474544 -0.729533 -0.196564 13 1 0 1.499626 1.210581 -1.158370 14 1 0 2.116721 1.204878 0.525853 15 1 0 2.116709 -1.204230 0.526675 16 1 0 1.500160 -1.210951 -1.157721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076500 0.000000 3 H 1.077281 1.790887 0.000000 4 C 1.430965 2.148334 2.146580 0.000000 5 H 2.162524 3.042043 2.439272 1.074150 0.000000 6 C 2.406875 2.738006 3.352685 1.345791 2.098902 7 C 2.783007 2.667822 3.856996 2.406848 3.376459 8 H 3.857007 3.709279 4.928457 3.352693 4.225879 9 H 3.376496 3.798279 4.225864 2.098909 2.416131 10 H 2.667589 2.140780 3.709087 2.737894 3.798188 11 C 2.853972 2.963998 3.701422 3.086286 3.932964 12 C 2.020810 2.378990 2.551186 2.749851 3.455962 13 H 3.568087 3.874292 4.373537 3.459876 4.128224 14 H 3.555084 3.363440 4.398701 3.961905 4.893410 15 H 2.435637 2.480142 2.733843 3.529049 4.257435 16 H 2.447983 3.134381 2.682186 2.952039 3.346027 6 7 8 9 10 6 C 0.000000 7 C 1.430949 0.000000 8 H 2.146603 1.077278 0.000000 9 H 1.074150 2.162515 2.439331 0.000000 10 H 2.148330 1.076496 1.790900 3.042092 0.000000 11 C 2.749844 2.020998 2.551452 3.455904 2.379037 12 C 3.086372 2.853912 3.701490 3.933182 2.963398 13 H 2.951781 2.448283 2.682886 3.345721 3.134586 14 H 3.529024 2.435712 2.733738 4.257231 2.480378 15 H 3.961794 3.554649 4.398297 4.893439 3.362349 16 H 3.460427 3.568436 4.374129 4.129042 3.873986 11 12 13 14 15 11 C 0.000000 12 C 1.459189 0.000000 13 H 1.075284 2.165581 0.000000 14 H 1.077396 2.162457 1.793724 0.000000 15 H 2.162415 1.077399 3.008568 2.409108 0.000000 16 H 2.165567 1.075286 2.421532 3.008454 1.793702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5002231 3.8036671 2.4351816 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 228.7056304882 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) = -231.628082915 A.U. after 11 cycles Convg = 0.2689D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-09 4.55D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-14 2.18D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.92 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 0.052443474 0.012155289 -0.011465212 2 1 -0.002880424 -0.001460986 0.000973500 3 1 0.001418050 0.000795299 -0.000464139 4 6 -0.002853178 0.010135822 -0.007839979 5 1 -0.002483020 -0.000280876 0.002034093 6 6 -0.002851593 -0.010139716 -0.007838690 7 6 0.052452221 -0.012146036 -0.011481808 8 1 0.001420173 -0.000795410 -0.000468956 9 1 -0.002481208 0.000279703 0.002033093 10 1 -0.002882898 0.001464002 0.000976535 11 6 -0.048875770 0.024542123 0.018229443 12 6 -0.048857814 -0.024548742 0.018200703 13 1 0.001496390 -0.000886810 0.000037117 14 1 0.001717947 -0.001086495 -0.001480140 15 1 0.001714121 0.001082441 -0.001479438 16 1 0.001503528 0.000890393 0.000033879 ------------------------------------------------------------------- Cartesian Forces: Max 0.052452221 RMS 0.016531078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 1.32314 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293220 -1.387341 0.474861 2 1 0 -0.173349 -1.076243 1.499746 3 1 0 -0.298678 -2.460963 0.377798 4 6 0 -1.273594 -0.669668 -0.302553 5 1 0 -1.854113 -1.209516 -1.027202 6 6 0 -1.273680 0.669637 -0.302431 7 6 0 -0.293356 1.387265 0.475059 8 1 0 -0.298984 2.460915 0.378346 9 1 0 -1.854300 1.209551 -1.026948 10 1 0 -0.173173 1.075819 1.499797 11 6 0 1.457541 0.737881 -0.190606 12 6 0 1.457625 -0.737760 -0.190223 13 1 0 1.504732 1.207087 -1.158243 14 1 0 2.123220 1.200667 0.520435 15 1 0 2.123192 -1.200035 0.521259 16 1 0 1.505294 -1.207444 -1.157608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077747 0.000000 3 H 1.078015 1.786595 0.000000 4 C 1.442415 2.150377 2.149902 0.000000 5 H 2.173523 3.037794 2.441213 1.074035 0.000000 6 C 2.407622 2.739829 3.348731 1.339305 2.096046 7 C 2.774606 2.670816 3.849460 2.407596 3.381718 8 H 3.849471 3.712791 4.921879 3.348737 4.226825 9 H 3.381752 3.799294 4.226813 2.096051 2.419066 10 H 2.670592 2.152063 3.712609 2.739729 3.799215 11 C 2.832769 2.967851 3.693236 3.074545 3.931831 12 C 1.982359 2.372897 2.525208 2.734376 3.448288 13 H 3.553972 3.885159 4.366498 3.460276 4.139925 14 H 3.541051 3.378994 4.392433 3.964065 4.901360 15 H 2.424105 2.499373 2.734223 3.535267 4.268112 16 H 2.435563 3.145883 2.680129 2.956778 3.361937 6 7 8 9 10 6 C 0.000000 7 C 1.442399 0.000000 8 H 2.149923 1.078013 0.000000 9 H 1.074035 2.173511 2.441265 0.000000 10 H 2.150377 1.077743 1.786609 3.037846 0.000000 11 C 2.734361 1.982536 2.525457 3.448221 2.372950 12 C 3.074636 2.832713 3.693300 3.932045 2.967278 13 H 2.956492 2.435829 2.680780 3.361598 3.146073 14 H 3.535256 2.424195 2.734134 4.267920 2.499632 15 H 3.963948 3.540616 4.392029 4.901377 3.377920 16 H 3.460846 3.554329 4.367085 4.140749 3.884886 11 12 13 14 15 11 C 0.000000 12 C 1.475641 0.000000 13 H 1.076431 2.172951 0.000000 14 H 1.078369 2.169228 1.789002 0.000000 15 H 2.169185 1.078372 2.999577 2.400702 0.000000 16 H 2.172938 1.076433 2.414531 2.999442 1.788980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5116549 3.8436038 2.4512796 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0284943291 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) = -231.637445484 A.U. after 10 cycles Convg = 0.7508D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.33D+01 2.78D+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= 6.84D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-03 2.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-07 9.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 4.80D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-14 1.99D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.17 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 0.056448388 0.013375533 -0.013229253 2 1 -0.002662119 -0.001496480 0.000693332 3 1 0.001831215 0.000922888 -0.000697057 4 6 -0.001943414 0.008959556 -0.008166551 5 1 -0.002783416 -0.000418282 0.002420601 6 6 -0.001942170 -0.008963125 -0.008166178 7 6 0.056458136 -0.013366458 -0.013247194 8 1 0.001833352 -0.000922906 -0.000701542 9 1 -0.002781655 0.000416910 0.002419425 10 1 -0.002664291 0.001499151 0.000696017 11 6 -0.053238729 0.025241342 0.020186470 12 6 -0.053220376 -0.025247604 0.020156591 13 1 0.000998921 -0.000981403 0.000246406 14 1 0.001332096 -0.001175336 -0.001427527 15 1 0.001328337 0.001171081 -0.001426704 16 1 0.001005726 0.000985131 0.000243165 ------------------------------------------------------------------- Cartesian Forces: Max 0.056458136 RMS 0.017800794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 1.58774 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275179 -1.383027 0.470434 2 1 0 -0.182564 -1.081605 1.502300 3 1 0 -0.291078 -2.457395 0.374759 4 6 0 -1.274019 -0.667040 -0.305106 5 1 0 -1.864974 -1.211427 -1.017665 6 6 0 -1.274105 0.667007 -0.304983 7 6 0 -0.275313 1.382954 0.470625 8 1 0 -0.291376 2.457347 0.375290 9 1 0 -1.865155 1.211457 -1.017416 10 1 0 -0.182396 1.081190 1.502361 11 6 0 1.440378 0.745705 -0.184060 12 6 0 1.440468 -0.745585 -0.183686 13 1 0 1.507399 1.203475 -1.157234 14 1 0 2.127579 1.196425 0.515639 15 1 0 2.127537 -1.195808 0.516466 16 1 0 1.507986 -1.203817 -1.156611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078972 0.000000 3 H 1.078737 1.782112 0.000000 4 C 1.453197 2.151710 2.152617 0.000000 5 H 2.184338 3.032751 2.443037 1.073930 0.000000 6 C 2.408685 2.741419 3.345188 1.334047 2.094172 7 C 2.765981 2.673388 3.841578 2.408661 3.387158 8 H 3.841587 3.715666 4.914742 3.345194 4.228054 9 H 3.387191 3.799765 4.228042 2.094177 2.422884 10 H 2.673172 2.162796 3.715493 2.741329 3.799696 11 C 2.811228 2.969312 3.683758 3.062426 3.930727 12 C 1.943618 2.364253 2.498080 2.718336 3.440708 13 H 3.537921 3.892389 4.357005 3.458502 4.150196 14 H 3.525459 3.391118 4.384079 3.964466 4.908080 15 H 2.410439 2.514255 2.731553 3.539090 4.277142 16 H 2.420552 3.153205 2.674544 2.958503 3.375829 6 7 8 9 10 6 C 0.000000 7 C 1.453181 0.000000 8 H 2.152637 1.078734 0.000000 9 H 1.073930 2.184325 2.443083 0.000000 10 H 2.151713 1.078968 1.782126 3.032807 0.000000 11 C 2.718314 1.943784 2.498313 3.440633 2.364310 12 C 3.062521 2.811176 3.683818 3.930937 2.968763 13 H 2.958191 2.420786 2.675149 3.375461 3.153380 14 H 3.539090 2.410541 2.731477 4.276963 2.514534 15 H 3.964345 3.525025 4.383676 4.908086 3.390059 16 H 3.459087 3.538282 4.357586 4.151024 3.892144 11 12 13 14 15 11 C 0.000000 12 C 1.491291 0.000000 13 H 1.077550 2.179705 0.000000 14 H 1.079339 2.175449 1.784147 0.000000 15 H 2.175408 1.079341 2.990385 2.392233 0.000000 16 H 2.179694 1.077552 2.407292 2.990231 1.784124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5243684 3.8863547 2.4680157 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4157992957 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) = -231.647279303 A.U. after 10 cycles Convg = 0.2796D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.19D+01 2.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-03 2.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 9.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 4.92D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.91D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 60.37 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 0.058078751 0.014101447 -0.014653423 2 1 -0.002230796 -0.001444138 0.000345176 3 1 0.002244926 0.001018860 -0.000939766 4 6 -0.000698354 0.007388275 -0.008092639 5 1 -0.002953515 -0.000548607 0.002754480 6 6 -0.000697385 -0.007391510 -0.008092923 7 6 0.058089911 -0.014093120 -0.014672166 8 1 0.002247101 -0.001018806 -0.000944033 9 1 -0.002951909 0.000547117 0.002753252 10 1 -0.002232799 0.001446676 0.000347468 11 6 -0.055594025 0.024531358 0.021409149 12 6 -0.055575196 -0.024537040 0.021378358 13 1 0.000350347 -0.001021457 0.000469833 14 1 0.000784834 -0.001189306 -0.001265075 15 1 0.000781408 0.001185022 -0.001264274 16 1 0.000356701 0.001025226 0.000466583 ------------------------------------------------------------------- Cartesian Forces: Max 0.058089911 RMS 0.018363410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 1.85234 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257198 -1.378618 0.465690 2 1 0 -0.189822 -1.086611 1.503423 3 1 0 -0.282114 -2.453579 0.370883 4 6 0 -1.274019 -0.664960 -0.307551 5 1 0 -1.876102 -1.213764 -1.007148 6 6 0 -1.274105 0.664926 -0.307429 7 6 0 -0.257328 1.378547 0.465875 8 1 0 -0.282404 2.453532 0.371399 9 1 0 -1.876278 1.213788 -1.006903 10 1 0 -0.189661 1.086205 1.503492 11 6 0 1.422998 0.753035 -0.177331 12 6 0 1.423094 -0.752917 -0.176967 13 1 0 1.507512 1.199824 -1.155387 14 1 0 2.129664 1.192282 0.511614 15 1 0 2.129609 -1.191680 0.512443 16 1 0 1.508121 -1.200153 -1.154777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080138 0.000000 3 H 1.079422 1.777573 0.000000 4 C 1.463261 2.152417 2.154833 0.000000 5 H 2.194830 3.026991 2.444771 1.073837 0.000000 6 C 2.409956 2.742761 3.342040 1.329887 2.093200 7 C 2.757165 2.675457 3.833384 2.409932 3.392684 8 H 3.833393 3.717884 4.907111 3.342045 4.229577 9 H 3.392716 3.799698 4.229567 2.093204 2.427553 10 H 2.675248 2.172817 3.717718 2.742679 3.799639 11 C 2.789350 2.968235 3.672917 3.049847 3.929498 12 C 1.904702 2.352989 2.469843 2.701704 3.433114 13 H 3.520008 3.895895 4.345068 3.454441 4.158873 14 H 3.508382 3.399566 4.373646 3.963008 4.913436 15 H 2.394573 2.524449 2.725590 3.540411 4.284317 16 H 2.402938 3.156252 2.665268 2.957115 3.387469 6 7 8 9 10 6 C 0.000000 7 C 1.463246 0.000000 8 H 2.154852 1.079420 0.000000 9 H 1.073837 2.194816 2.444813 0.000000 10 H 2.152424 1.080135 1.777588 3.027051 0.000000 11 C 2.701676 1.904855 2.470059 3.433031 2.353048 12 C 3.049947 2.789301 3.672974 3.929704 2.967707 13 H 2.956779 2.403142 2.665831 3.387074 3.156412 14 H 3.540420 2.394685 2.725524 4.284147 2.524745 15 H 3.962884 3.507949 4.373245 4.913433 3.398522 16 H 3.455040 3.520372 4.345642 4.159704 3.895676 11 12 13 14 15 11 C 0.000000 12 C 1.505951 0.000000 13 H 1.078590 2.185779 0.000000 14 H 1.080259 2.181096 1.779332 0.000000 15 H 2.181056 1.080261 2.981268 2.383962 0.000000 16 H 2.185770 1.078593 2.399978 2.981093 1.779309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5385462 3.9321453 2.4854886 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8733466564 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) = -231.657253824 A.U. after 10 cycles Convg = 0.4455D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.67D+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= 6.32D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 2.44D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.03D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-12 3.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.88D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.57 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 0.057768288 0.014357361 -0.015700872 2 1 -0.001682407 -0.001334434 -0.000005533 3 1 0.002619793 0.001076476 -0.001167995 4 6 0.000707412 0.005772829 -0.007734810 5 1 -0.003004714 -0.000657363 0.003028656 6 6 0.000708264 -0.005775757 -0.007735594 7 6 0.057780997 -0.014350133 -0.015719929 8 1 0.002622023 -0.001076374 -0.001172115 9 1 -0.003003306 0.000655822 0.003027457 10 1 -0.001684261 0.001336942 -0.000003653 11 6 -0.056261020 0.022796695 0.021966357 12 6 -0.056241755 -0.022801643 0.021935057 13 1 -0.000340213 -0.001016812 0.000672946 14 1 0.000174090 -0.001137912 -0.001030142 15 1 0.000171204 0.001133771 -0.001029508 16 1 -0.000334395 0.001020533 0.000669680 ------------------------------------------------------------------- Cartesian Forces: Max 0.057780997 RMS 0.018356322 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= -0.0034125896 Current lowest Hessian eigenvalue = 0.0001244397 Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.11694 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239352 -1.374142 0.460628 2 1 0 -0.195040 -1.091231 1.503238 3 1 0 -0.271767 -2.449567 0.366160 4 6 0 -1.273569 -0.663349 -0.309879 5 1 0 -1.887375 -1.216490 -0.995613 6 6 0 -1.273654 0.663314 -0.309757 7 6 0 -0.239478 1.374073 0.460807 8 1 0 -0.272048 2.449520 0.366661 9 1 0 -1.887545 1.216508 -0.995373 10 1 0 -0.194885 1.090834 1.503313 11 6 0 1.405431 0.759796 -0.170442 12 6 0 1.405533 -0.759680 -0.170087 13 1 0 1.505098 1.196185 -1.152784 14 1 0 2.129457 1.188348 0.508454 15 1 0 2.129392 -1.187761 0.509285 16 1 0 1.505728 -1.196501 -1.152186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081221 0.000000 3 H 1.080052 1.773107 0.000000 4 C 1.472587 2.152603 2.156667 0.000000 5 H 2.204875 3.020586 2.446446 1.073757 0.000000 6 C 2.411328 2.743863 3.339262 1.326663 2.093016 7 C 2.748216 2.677006 3.824948 2.411305 3.398197 8 H 3.824956 3.719496 4.899087 3.339266 4.231394 9 H 3.398227 3.799117 4.231385 2.093019 2.432998 10 H 2.676804 2.182065 3.719337 2.743790 3.799066 11 C 2.767174 2.964627 3.660730 3.036746 3.928000 12 C 1.865747 2.339183 2.440618 2.684476 3.425407 13 H 3.500398 3.895792 4.330814 3.448093 4.165883 14 H 3.489971 3.404315 4.361255 3.959676 4.917357 15 H 2.376564 2.529871 2.716285 3.539235 4.289518 16 H 2.382862 3.155150 2.652365 2.952664 3.396773 6 7 8 9 10 6 C 0.000000 7 C 1.472572 0.000000 8 H 2.156684 1.080051 0.000000 9 H 1.073757 2.204861 2.446484 0.000000 10 H 2.152612 1.081218 1.773121 3.020650 0.000000 11 C 2.684440 1.865888 2.440816 3.425316 2.339243 12 C 3.036851 2.767127 3.660784 3.928203 2.964121 13 H 2.952306 2.383037 2.652887 3.396354 3.155297 14 H 3.539250 2.376681 2.716226 4.289358 2.530182 15 H 3.959550 3.489540 4.360857 4.917346 3.403286 16 H 3.448705 3.500763 4.331380 4.166715 3.895596 11 12 13 14 15 11 C 0.000000 12 C 1.519476 0.000000 13 H 1.079521 2.191121 0.000000 14 H 1.081096 2.186160 1.774711 0.000000 15 H 2.186122 1.081098 2.972443 2.376109 0.000000 16 H 2.191114 1.079523 2.392687 2.972250 1.774689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5542861 3.9810799 2.5037487 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4042532321 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) = -231.667110565 A.U. after 10 cycles Convg = 0.5847D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.04D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 8.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 5.07D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-12 3.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.89D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055889807 0.014175567 -0.016338286 2 1 -0.001102972 -0.001197400 -0.000315061 3 1 0.002921300 0.001093718 -0.001363544 4 6 0.002133583 0.004314401 -0.007184538 5 1 -0.002953242 -0.000734306 0.003237435 6 6 0.002134507 -0.004317072 -0.007185717 7 6 0.055903994 -0.014169637 -0.016357223 8 1 0.002923590 -0.001093594 -0.001367557 9 1 -0.002952037 0.000732769 0.003236314 10 1 -0.001104646 0.001199914 -0.000313588 11 6 -0.055505956 0.020371238 0.021920356 12 6 -0.055486390 -0.020375353 0.021889046 13 1 -0.000982744 -0.000983265 0.000833975 14 1 -0.000419528 -0.001038963 -0.000761329 15 1 -0.000421747 0.001035111 -0.000760983 16 1 -0.000977518 0.000986873 0.000830700 ------------------------------------------------------------------- Cartesian Forces: Max 0.055903994 RMS 0.017889287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.38153 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221715 -1.369636 0.455259 2 1 0 -0.198253 -1.095487 1.501904 3 1 0 -0.260082 -2.445417 0.360601 4 6 0 -1.272649 -0.662122 -0.312084 5 1 0 -1.898686 -1.219548 -0.983025 6 6 0 -1.272734 0.662086 -0.311962 7 6 0 -0.221836 1.369569 0.455433 8 1 0 -0.260355 2.445370 0.361086 9 1 0 -1.898852 1.219560 -0.982789 10 1 0 -0.198104 1.095100 1.501985 11 6 0 1.387712 0.765932 -0.163422 12 6 0 1.387820 -0.765816 -0.163077 13 1 0 1.500308 1.192564 -1.149529 14 1 0 2.127039 1.184695 0.506200 15 1 0 2.126967 -1.184122 0.507032 16 1 0 1.500957 -1.192866 -1.148944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082208 0.000000 3 H 1.080619 1.768815 0.000000 4 C 1.481167 2.152368 2.158226 0.000000 5 H 2.214367 3.013592 2.448083 1.073689 0.000000 6 C 2.412709 2.744756 3.336822 1.324208 2.093487 7 C 2.739204 2.678089 3.816356 2.412686 3.403603 8 H 3.816364 3.720618 4.890787 3.336826 4.233484 9 H 3.403631 3.798050 4.233476 2.093490 2.439108 10 H 2.677894 2.190588 3.720465 2.744690 3.798006 11 C 2.744753 2.958628 3.647271 3.023071 3.926104 12 C 1.826894 2.323031 2.410576 2.666656 3.417501 13 H 3.479306 3.892349 4.314437 3.439543 4.171230 14 H 3.470424 3.405531 4.347097 3.954516 4.919821 15 H 2.356566 2.530667 2.703758 3.535650 4.292715 16 H 2.360575 3.150205 2.636070 2.945320 3.403794 6 7 8 9 10 6 C 0.000000 7 C 1.481153 0.000000 8 H 2.158242 1.080617 0.000000 9 H 1.073689 2.214355 2.448119 0.000000 10 H 2.152379 1.082205 1.768829 3.013658 0.000000 11 C 2.666612 1.827020 2.410756 3.417403 2.323090 12 C 3.023181 2.744707 3.647321 3.926304 2.958141 13 H 2.944942 2.360722 2.636553 3.403354 3.150338 14 H 3.535670 2.356686 2.703702 4.292563 2.530989 15 H 3.954390 3.469996 4.346702 4.919804 3.404518 16 H 3.440167 3.479671 4.314994 4.172063 3.892175 11 12 13 14 15 11 C 0.000000 12 C 1.531748 0.000000 13 H 1.080324 2.195676 0.000000 14 H 1.081832 2.190632 1.770393 0.000000 15 H 2.190597 1.081833 2.964039 2.368817 0.000000 16 H 2.195670 1.080326 2.385430 2.963828 1.770373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5716231 4.0331839 2.5228144 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0096500598 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) = -231.676639492 A.U. after 10 cycles Convg = 0.5288D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 7.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 4.82D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.84D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.06 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 0.052722850 0.013585505 -0.016534645 2 1 -0.000560252 -0.001058031 -0.000558815 3 1 0.003122819 0.001071639 -0.001514600 4 6 0.003474442 0.003097767 -0.006506029 5 1 -0.002816198 -0.000773393 0.003375432 6 6 0.003475621 -0.003100237 -0.006507519 7 6 0.052738272 -0.013580958 -0.016553059 8 1 0.003125156 -0.001071515 -0.001518514 9 1 -0.002815176 0.000771905 0.003374420 10 1 -0.000561699 0.001060546 -0.000557719 11 6 -0.053514867 0.017514936 0.021318243 12 6 -0.053495224 -0.017518158 0.021287476 13 1 -0.001512557 -0.000937004 0.000941681 14 1 -0.000936863 -0.000913170 -0.000492376 15 1 -0.000938362 0.000909715 -0.000492396 16 1 -0.001507962 0.000940454 0.000938421 ------------------------------------------------------------------- Cartesian Forces: Max 0.053514867 RMS 0.017037989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.64613 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204354 -1.365141 0.449603 2 1 0 -0.199593 -1.099460 1.499596 3 1 0 -0.247148 -2.441190 0.354210 4 6 0 -1.271241 -0.661201 -0.314164 5 1 0 -1.909956 -1.222874 -0.969333 6 6 0 -1.271326 0.661165 -0.314043 7 6 0 -0.204470 1.365075 0.449770 8 1 0 -0.247411 2.441144 0.354680 9 1 0 -1.910119 1.222880 -0.969100 10 1 0 -0.199449 1.099082 1.499681 11 6 0 1.369867 0.771395 -0.156299 12 6 0 1.369982 -0.771280 -0.155965 13 1 0 1.493374 1.188917 -1.145731 14 1 0 2.122559 1.181349 0.504841 15 1 0 2.122482 -1.180789 0.505671 16 1 0 1.494041 -1.189206 -1.145160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083095 0.000000 3 H 1.081117 1.764769 0.000000 4 C 1.488999 2.151796 2.159596 0.000000 5 H 2.223217 3.006025 2.449693 1.073629 0.000000 6 C 2.414021 2.745487 3.334683 1.322366 2.094482 7 C 2.730215 2.678822 3.807704 2.413999 3.408814 8 H 3.807711 3.721424 4.882335 3.334685 4.235811 9 H 3.408841 3.796527 4.235804 2.094485 2.445754 10 H 2.678634 2.198542 3.721278 2.745427 3.796491 11 C 2.722145 2.950473 3.632638 3.008771 3.923694 12 C 1.788272 2.304810 2.379913 2.648246 3.409326 13 H 3.456961 3.885944 4.296152 3.428926 4.174986 14 H 3.449955 3.403530 4.331396 3.947612 4.920839 15 H 2.334801 2.527159 2.688252 3.529796 4.293946 16 H 2.336400 3.141843 2.616737 2.935323 3.408701 6 7 8 9 10 6 C 0.000000 7 C 1.488986 0.000000 8 H 2.159611 1.081116 0.000000 9 H 1.073629 2.223207 2.449726 0.000000 10 H 2.151810 1.083093 1.764783 3.006093 0.000000 11 C 2.648194 1.788383 2.380074 3.409221 2.304865 12 C 3.008886 2.722100 3.632684 3.923892 2.950006 13 H 2.934926 2.336521 2.617181 3.408242 3.141962 14 H 3.529818 2.334920 2.688194 4.293800 2.527488 15 H 3.947487 3.449529 4.331003 4.920817 3.402533 16 H 3.429559 3.457324 4.296698 4.175818 3.885789 11 12 13 14 15 11 C 0.000000 12 C 1.542675 0.000000 13 H 1.080997 2.199372 0.000000 14 H 1.082457 2.194492 1.766443 0.000000 15 H 2.194460 1.082458 2.956081 2.362138 0.000000 16 H 2.199368 1.080999 2.378123 2.955853 1.766424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905482 4.0884497 2.5426878 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6894468168 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) = -231.685656853 A.U. after 9 cycles Convg = 0.9416D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 8.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 4.85D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 1.90D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.36 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 0.048453696 0.012606146 -0.016260066 2 1 -0.000102133 -0.000934606 -0.000726111 3 1 0.003205833 0.001012535 -0.001614631 4 6 0.004650248 0.002134740 -0.005741010 5 1 -0.002609286 -0.000771855 0.003436879 6 6 0.004651830 -0.002137067 -0.005742730 7 6 0.048469952 -0.012602980 -0.016277564 8 1 0.003208183 -0.001012432 -0.001618433 9 1 -0.002608415 0.000770457 0.003435993 10 1 -0.000103309 0.000937096 -0.000725342 11 6 -0.050391715 0.014416985 0.020190508 12 6 -0.050372327 -0.014419288 0.020160877 13 1 -0.001889441 -0.000890709 0.000991912 14 1 -0.001338405 -0.000779944 -0.000249285 15 1 -0.001339200 0.000776952 -0.000249706 16 1 -0.001885512 0.000893970 0.000988708 ------------------------------------------------------------------- Cartesian Forces: Max 0.050391715 RMS 0.015846789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 2.91074 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187333 -1.360707 0.443677 2 1 0 -0.199263 -1.103284 1.496483 3 1 0 -0.233067 -2.436950 0.346969 4 6 0 -1.269318 -0.660519 -0.316118 5 1 0 -1.921142 -1.226399 -0.954449 6 6 0 -1.269402 0.660482 -0.315997 7 6 0 -0.187442 1.360643 0.443838 8 1 0 -0.233320 2.436904 0.347423 9 1 0 -1.921301 1.226399 -0.954220 10 1 0 -0.199124 1.102917 1.496571 11 6 0 1.351917 0.776139 -0.149102 12 6 0 1.352040 -0.776025 -0.148779 13 1 0 1.484574 1.185151 -1.141498 14 1 0 2.116206 1.178287 0.504325 15 1 0 2.116126 -1.177739 0.505153 16 1 0 1.485257 -1.185427 -1.140941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083886 0.000000 3 H 1.081546 1.761019 0.000000 4 C 1.496076 2.150949 2.160834 0.000000 5 H 2.231342 2.997848 2.451269 1.073574 0.000000 6 C 2.415199 2.746116 3.332807 1.321002 2.095878 7 C 2.721350 2.679391 3.799102 2.415178 3.413752 8 H 3.799109 3.722154 4.873853 3.332808 4.238325 9 H 3.413778 3.794573 4.238319 2.095881 2.452798 10 H 2.679211 2.206202 3.722015 2.746064 3.794544 11 C 2.699406 2.940466 3.616933 2.993786 3.920670 12 C 1.750007 2.284846 2.348829 2.629232 3.400832 13 H 3.433577 3.877007 4.276148 3.416383 4.177255 14 H 3.428769 3.398726 4.314369 3.939049 4.920438 15 H 2.311532 2.519783 2.670083 3.521823 4.293290 16 H 2.310691 3.130552 2.594768 2.922934 3.411746 6 7 8 9 10 6 C 0.000000 7 C 1.496065 0.000000 8 H 2.160848 1.081544 0.000000 9 H 1.073574 2.231334 2.451300 0.000000 10 H 2.150965 1.083885 1.761031 2.997919 0.000000 11 C 2.629172 1.750100 2.348969 3.400721 2.284897 12 C 2.993906 2.699361 3.616973 3.920866 2.940019 13 H 2.922519 2.310784 2.595174 3.411269 3.130656 14 H 3.521845 2.311646 2.670020 4.293149 2.520116 15 H 3.938927 3.428348 4.313979 4.920413 3.397747 16 H 3.417025 3.433936 4.276682 4.178086 3.876871 11 12 13 14 15 11 C 0.000000 12 C 1.552164 0.000000 13 H 1.081544 2.202106 0.000000 14 H 1.082972 2.197687 1.762878 0.000000 15 H 2.197658 1.082972 2.948486 2.356025 0.000000 16 H 2.202104 1.081546 2.370578 2.948243 1.762861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6110241 4.1468839 2.5633686 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 232.4430955779 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) = -231.693988223 A.U. after 9 cycles Convg = 0.9210D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.87D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 2.03D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.70 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 0.043188451 0.011242137 -0.015484965 2 1 0.000241307 -0.000838843 -0.000814833 3 1 0.003158383 0.000918581 -0.001660676 4 6 0.005595713 0.001399654 -0.004914365 5 1 -0.002345512 -0.000728832 0.003414717 6 6 0.005597792 -0.001401889 -0.004916225 7 6 0.043204962 -0.011240266 -0.015501129 8 1 0.003160689 -0.000918510 -0.001664330 9 1 -0.002344756 0.000727557 0.003413963 10 1 0.000240426 0.000841269 -0.000814331 11 6 -0.046166740 0.011209988 0.018552325 12 6 -0.046148090 -0.011211392 0.018524469 13 1 -0.002093065 -0.000851353 0.000984520 14 1 -0.001599782 -0.000654675 -0.000049879 15 1 -0.001599945 0.000652174 -0.000050693 16 1 -0.002089832 0.000854400 0.000981430 ------------------------------------------------------------------- Cartesian Forces: Max 0.046166740 RMS 0.014334431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.17535 # OF POINTS ALONG THE PATH = 69 # 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 -0.170718 -1.356405 0.437498 2 1 0 -0.197520 -1.107171 1.492722 3 1 0 -0.217936 -2.432764 0.338800 4 6 0 -1.266837 -0.660022 -0.317941 5 1 0 -1.932246 -1.230050 -0.938218 6 6 0 -1.266920 0.659984 -0.317821 7 6 0 -0.170820 1.356341 0.437652 8 1 0 -0.218177 2.432718 0.339236 9 1 0 -1.932401 1.230044 -0.937992 10 1 0 -0.197384 1.106816 1.492813 11 6 0 1.333874 0.780103 -0.141856 12 6 0 1.334004 -0.779990 -0.141543 13 1 0 1.474190 1.181121 -1.136927 14 1 0 2.108177 1.175433 0.504577 15 1 0 2.108098 -1.174896 0.505400 16 1 0 1.474887 -1.181382 -1.136385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084589 0.000000 3 H 1.081905 1.757597 0.000000 4 C 1.502370 2.149857 2.161971 0.000000 5 H 2.238647 2.988953 2.452785 1.073520 0.000000 6 C 2.416193 2.746729 3.331157 1.320005 2.097564 7 C 2.712746 2.680070 3.790686 2.416173 3.418341 8 H 3.790694 3.723140 4.865482 3.331157 4.240965 9 H 3.418365 3.792197 4.240961 2.097567 2.460094 10 H 2.679899 2.213987 3.723008 2.746684 3.792176 11 C 2.676587 2.928962 3.600230 2.978031 3.916944 12 C 1.712230 2.263501 2.317521 2.609576 3.391995 13 H 3.409337 3.866000 4.254553 3.402025 4.178162 14 H 3.407061 3.391600 4.296204 3.928887 4.918640 15 H 2.287041 2.509037 2.649607 3.511862 4.290857 16 H 2.283803 3.116835 2.570559 2.908388 3.413238 6 7 8 9 10 6 C 0.000000 7 C 1.502361 0.000000 8 H 2.161984 1.081904 0.000000 9 H 1.073520 2.238641 2.452814 0.000000 10 H 2.149875 1.084589 1.757609 2.989026 0.000000 11 C 2.609507 1.712304 2.317638 3.391877 2.263545 12 C 2.978155 2.676541 3.600265 3.917138 2.928533 13 H 2.907955 2.283870 2.570926 3.412745 3.116924 14 H 3.511881 2.287146 2.649534 4.290718 2.509369 15 H 3.928769 3.406643 4.295817 4.918612 3.390640 16 H 3.402673 3.409690 4.255073 4.178989 3.865880 11 12 13 14 15 11 C 0.000000 12 C 1.560094 0.000000 13 H 1.081976 2.203724 0.000000 14 H 1.083377 2.200112 1.759690 0.000000 15 H 2.200087 1.083377 2.941070 2.350329 0.000000 16 H 2.203724 1.081977 2.362503 2.940815 1.759675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6329901 4.2085525 2.5848643 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 233.2702307381 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) = -231.701456748 A.U. after 9 cycles Convg = 0.7797D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.81D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 3.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.89D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036973520 0.009483913 -0.014179631 2 1 0.000453978 -0.000777060 -0.000827385 3 1 0.002972490 0.000791038 -0.001651455 4 6 0.006246668 0.000852992 -0.004038616 5 1 -0.002034395 -0.000643929 0.003298902 6 6 0.006249269 -0.000855174 -0.004040517 7 6 0.036989491 -0.009483157 -0.014193987 8 1 0.002974671 -0.000791006 -0.001654899 9 1 -0.002033718 0.000642807 0.003298278 10 1 0.000453389 0.000779375 -0.000827083 11 6 -0.040809074 0.007990858 0.016406602 12 6 -0.040791850 -0.007991445 0.016381228 13 1 -0.002116992 -0.000819138 0.000921330 14 1 -0.001706656 -0.000547290 0.000094981 15 1 -0.001706306 0.000545274 0.000093824 16 1 -0.002114484 0.000821941 0.000918429 ------------------------------------------------------------------- Cartesian Forces: Max 0.040809074 RMS 0.012500934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.43996 # OF POINTS ALONG THE PATH = 70 # 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 -0.154601 -1.352342 0.431072 2 1 0 -0.194666 -1.111451 1.488454 3 1 0 -0.201819 -2.428725 0.329509 4 6 0 -1.263718 -0.659665 -0.319624 5 1 0 -1.943331 -1.233743 -0.920364 6 6 0 -1.263800 0.659626 -0.319505 7 6 0 -0.154696 1.352277 0.431220 8 1 0 -0.202049 2.428679 0.329926 9 1 0 -1.943482 1.233731 -0.920140 10 1 0 -0.194533 1.111109 1.488547 11 6 0 1.315749 0.783187 -0.134579 12 6 0 1.315886 -0.783074 -0.134278 13 1 0 1.462483 1.176611 -1.132107 14 1 0 2.098665 1.172656 0.505508 15 1 0 2.098589 -1.172129 0.506323 16 1 0 1.463192 -1.176857 -1.131581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085214 0.000000 3 H 1.082195 1.754541 0.000000 4 C 1.507809 2.148518 2.163002 0.000000 5 H 2.244994 2.979125 2.454186 1.073465 0.000000 6 C 2.416961 2.747450 3.329705 1.319290 2.099437 7 C 2.704619 2.681287 3.782664 2.416942 3.422498 8 H 3.782671 3.724885 4.857405 3.329704 4.243657 9 H 3.422520 3.789402 4.243654 2.099439 2.467473 10 H 2.681126 2.222560 3.724761 2.747413 3.789389 11 C 2.653747 2.916375 3.582565 2.961370 3.912424 12 C 1.675118 2.241174 2.286197 2.589197 3.382829 13 H 3.384389 3.853403 4.231391 3.385884 4.177823 14 H 3.385020 3.382706 4.277049 3.917125 4.915445 15 H 2.261637 2.495452 2.627199 3.499988 4.286764 16 H 2.256088 3.101186 2.544449 2.891851 3.413539 6 7 8 9 10 6 C 0.000000 7 C 1.507802 0.000000 8 H 2.163014 1.082194 0.000000 9 H 1.073465 2.244991 2.454213 0.000000 10 H 2.148540 1.085214 1.754552 2.979200 0.000000 11 C 2.589119 1.675172 2.286290 3.382704 2.241210 12 C 2.961499 2.653701 3.582593 3.912616 2.915965 13 H 2.891403 2.256129 2.544776 3.413033 3.101261 14 H 3.500003 2.261730 2.627110 4.286626 2.495779 15 H 3.917011 3.384607 4.276666 4.915414 3.381767 16 H 3.386536 3.384735 4.231894 4.178645 3.853299 11 12 13 14 15 11 C 0.000000 12 C 1.566261 0.000000 13 H 1.082301 2.203978 0.000000 14 H 1.083677 2.201579 1.756851 0.000000 15 H 2.201557 1.083677 2.933541 2.344785 0.000000 16 H 2.203979 1.082302 2.353468 2.933274 1.756838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6563464 4.2736326 2.6071930 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 234.1710645129 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) = -231.707876729 A.U. after 9 cycles Convg = 0.6543D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.55D+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= 5.79D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 8.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 4.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.67D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029825650 0.007312761 -0.012316747 2 1 0.000530076 -0.000751366 -0.000768181 3 1 0.002641438 0.000630446 -0.001585440 4 6 0.006523117 0.000454192 -0.003116860 5 1 -0.001681216 -0.000515771 0.003073726 6 6 0.006526171 -0.000456346 -0.003118693 7 6 0.029840025 -0.007312812 -0.012328742 8 1 0.002643381 -0.000630447 -0.001588587 9 1 -0.001680594 0.000514829 0.003073224 10 1 0.000529746 0.000753512 -0.000768011 11 6 -0.034244722 0.004850814 0.013750490 12 6 -0.034229884 -0.004850761 0.013728396 13 1 -0.001962824 -0.000786664 0.000805091 14 1 -0.001649996 -0.000461456 0.000179636 15 1 -0.001649300 0.000459892 0.000178226 16 1 -0.001961068 0.000789178 0.000802471 ------------------------------------------------------------------- Cartesian Forces: Max 0.034244722 RMS 0.010336573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 3.70456 # OF POINTS ALONG THE PATH = 71 # 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 -0.139142 -1.348721 0.424385 2 1 0 -0.191074 -1.116712 1.483809 3 1 0 -0.184741 -2.424994 0.318663 4 6 0 -1.259815 -0.659416 -0.321137 5 1 0 -1.954557 -1.237349 -0.900394 6 6 0 -1.259895 0.659375 -0.321019 7 6 0 -0.139229 1.348656 0.424526 8 1 0 -0.184958 2.424948 0.319059 9 1 0 -1.954704 1.237331 -0.900173 10 1 0 -0.190943 1.116383 1.483903 11 6 0 1.297567 0.785201 -0.127289 12 6 0 1.297712 -0.785088 -0.127000 13 1 0 1.449682 1.171300 -1.127118 14 1 0 2.087855 1.169747 0.507017 15 1 0 2.087784 -1.169229 0.507822 16 1 0 1.450401 -1.171530 -1.126610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085774 0.000000 3 H 1.082414 1.751915 0.000000 4 C 1.512234 2.146895 2.163884 0.000000 5 H 2.250150 2.967970 2.455371 1.073411 0.000000 6 C 2.417470 2.748503 3.328435 1.318791 2.101379 7 C 2.697377 2.683804 3.775409 2.417453 3.426113 8 H 3.775416 3.728275 4.849942 3.328433 4.246288 9 H 3.426132 3.786196 4.246287 2.101381 2.474680 10 H 2.683654 2.233095 3.728159 2.748476 3.786194 11 C 2.630988 2.903267 3.563911 2.943586 3.907008 12 C 1.638980 2.218369 2.255122 2.567962 3.373416 13 H 3.358873 3.839794 4.206537 3.367863 4.176343 14 H 3.362889 3.372763 4.257033 3.903661 4.910806 15 H 2.235705 2.479617 2.603285 3.486187 4.281148 16 H 2.227920 3.084109 2.516679 2.873381 3.413099 6 7 8 9 10 6 C 0.000000 7 C 1.512230 0.000000 8 H 2.163894 1.082413 0.000000 9 H 1.073411 2.250149 2.455394 0.000000 10 H 2.146919 1.085773 1.751925 2.968047 0.000000 11 C 2.567873 1.639014 2.255189 3.373283 2.218396 12 C 2.943717 2.630940 3.563932 3.907197 2.902877 13 H 2.872920 2.227935 2.516964 3.412581 3.084168 14 H 3.486195 2.235781 2.603179 4.281009 2.479934 15 H 3.903553 3.362480 4.256653 4.910773 3.371847 16 H 3.368515 3.359209 4.207020 4.177155 3.839704 11 12 13 14 15 11 C 0.000000 12 C 1.570289 0.000000 13 H 1.082529 2.202450 0.000000 14 H 1.083871 2.201745 1.754328 0.000000 15 H 2.201728 1.083871 2.925454 2.338976 0.000000 16 H 2.202452 1.082530 2.342831 2.925177 1.754317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6808713 4.3424734 2.6303601 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 235.1459903446 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) = -231.713053713 A.U. after 9 cycles Convg = 0.6513D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 8.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 4.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.68D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021790214 0.004717590 -0.009882155 2 1 0.000471970 -0.000759989 -0.000643437 3 1 0.002157389 0.000438050 -0.001458559 4 6 0.006301654 0.000167310 -0.002144582 5 1 -0.001285622 -0.000340787 0.002712808 6 6 0.006304962 -0.000169437 -0.002146225 7 6 0.021801647 -0.004717975 -0.009891161 8 1 0.002158953 -0.000438068 -0.001461280 9 1 -0.001285048 0.000340048 0.002712413 10 1 0.000471825 0.000761895 -0.000643338 11 6 -0.026391663 0.001929313 0.010591726 12 6 -0.026380465 -0.001928925 0.010573809 13 1 -0.001635636 -0.000736980 0.000639820 14 1 -0.001423182 -0.000393354 0.000202048 15 1 -0.001422352 0.000392183 0.000200518 16 1 -0.001634647 0.000739128 0.000637596 ------------------------------------------------------------------- Cartesian Forces: Max 0.026391663 RMS 0.007838309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.96912 # OF POINTS ALONG THE PATH = 72 # 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 -0.124685 -1.346015 0.417366 2 1 0 -0.187311 -1.124235 1.478923 3 1 0 -0.166711 -2.421932 0.305217 4 6 0 -1.254853 -0.659249 -0.322379 5 1 0 -1.966266 -1.240587 -0.877406 6 6 0 -1.254930 0.659207 -0.322262 7 6 0 -0.124765 1.345951 0.417502 8 1 0 -0.166916 2.421886 0.305589 9 1 0 -1.966408 1.240563 -0.877189 10 1 0 -0.187181 1.123923 1.479020 11 6 0 1.279434 0.785776 -0.119999 12 6 0 1.279587 -0.785663 -0.119723 13 1 0 1.436033 1.164665 -1.122041 14 1 0 2.075977 1.166357 0.508995 15 1 0 2.075914 -1.165849 0.509784 16 1 0 1.436758 -1.164876 -1.121552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086284 0.000000 3 H 1.082562 1.749865 0.000000 4 C 1.515305 2.144889 2.164481 0.000000 5 H 2.253657 2.954744 2.456130 1.073368 0.000000 6 C 2.417730 2.750408 3.327366 1.318455 2.103188 7 C 2.691966 2.689302 3.769788 2.417715 3.429007 8 H 3.769796 3.735252 4.843818 3.327363 4.248629 9 H 3.429023 3.782687 4.248630 2.103190 2.481149 10 H 2.689165 2.248158 3.735146 2.750393 3.782697 11 C 2.608610 2.890681 3.544226 2.924322 3.900562 12 C 1.604506 2.195926 2.224798 2.545669 3.364016 13 H 3.333036 3.826137 4.179657 3.347683 4.173814 14 H 3.341156 3.363042 4.236389 3.888245 4.904612 15 H 2.209895 2.462346 2.578557 3.470323 4.274237 16 H 2.199815 3.066223 2.487362 2.852912 3.412611 6 7 8 9 10 6 C 0.000000 7 C 1.515302 0.000000 8 H 2.164489 1.082561 0.000000 9 H 1.073368 2.253659 2.456148 0.000000 10 H 2.144917 1.086284 1.749874 2.954822 0.000000 11 C 2.545570 1.604517 2.224839 3.363875 2.195943 12 C 2.924456 2.608561 3.544239 3.900746 2.890312 13 H 2.852440 2.199805 2.487605 3.412083 3.066268 14 H 3.470322 2.209953 2.578429 4.274095 2.462647 15 H 3.888142 3.340754 4.236015 4.904577 3.362152 16 H 3.348332 3.333361 4.180116 4.174612 3.826062 11 12 13 14 15 11 C 0.000000 12 C 1.571439 0.000000 13 H 1.082666 2.198385 0.000000 14 H 1.083955 2.199979 1.752087 0.000000 15 H 2.199966 1.083955 2.916093 2.332207 0.000000 16 H 2.198387 1.082667 2.329542 2.915808 1.752078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7058521 4.4156223 2.6542032 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 236.1911714221 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) = -231.716798451 A.U. after 9 cycles Convg = 0.7445D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 8.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 4.84D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.67D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.46 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 0.013091562 0.001749290 -0.006913449 2 1 0.000294185 -0.000793951 -0.000465828 3 1 0.001512418 0.000221569 -0.001260014 4 6 0.005358891 -0.000037684 -0.001114225 5 1 -0.000838050 -0.000113373 0.002170145 6 6 0.005362030 0.000035630 -0.001115556 7 6 0.013098568 -0.001749355 -0.006918881 8 1 0.001513432 -0.000221585 -0.001262129 9 1 -0.000837554 0.000112851 0.002169833 10 1 0.000294105 0.000795519 -0.000465762 11 6 -0.017261985 -0.000462574 0.006997431 12 6 -0.017255801 0.000462864 0.006984598 13 1 -0.001142658 -0.000638064 0.000433761 14 1 -0.001023712 -0.000327506 0.000164733 15 1 -0.001023004 0.000326650 0.000163267 16 1 -0.001142427 0.000639719 0.000432076 ------------------------------------------------------------------- Cartesian Forces: Max 0.017261985 RMS 0.005052557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26439 NET REACTION COORDINATE UP TO THIS POINT = 4.23351 # OF POINTS ALONG THE PATH = 73 # 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 -0.112204 -1.345727 0.409746 2 1 0 -0.184629 -1.137883 1.474006 3 1 0 -0.148102 -2.420698 0.286047 4 6 0 -1.248356 -0.659136 -0.322928 5 1 0 -1.979185 -1.242526 -0.849860 6 6 0 -1.248429 0.659091 -0.322813 7 6 0 -0.112277 1.345663 0.409876 8 1 0 -0.148296 2.420655 0.286391 9 1 0 -1.979319 1.242495 -0.849646 10 1 0 -0.184501 1.137593 1.474106 11 6 0 1.261933 0.784214 -0.112728 12 6 0 1.262090 -0.784100 -0.112466 13 1 0 1.422270 1.155800 -1.116973 14 1 0 2.063680 1.161895 0.511318 15 1 0 2.063625 -1.161399 0.512085 16 1 0 1.422993 -1.155990 -1.116508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086781 0.000000 3 H 1.082660 1.748770 0.000000 4 C 1.516265 2.142355 2.164373 0.000000 5 H 2.254523 2.937981 2.455858 1.073365 0.000000 6 C 2.418046 2.754877 3.326640 1.318227 2.104265 7 C 2.691390 2.702889 3.768566 2.418035 3.430889 8 H 3.768574 3.751659 4.841353 3.326636 4.249955 9 H 3.430900 3.779745 4.249957 2.104266 2.485021 10 H 2.702770 2.275476 3.751566 2.754878 3.779772 11 C 2.588026 2.881792 3.524015 2.903272 3.893056 12 C 1.573790 2.176018 2.196795 2.522350 3.355558 13 H 3.308038 3.815269 4.150407 3.325167 4.170517 14 H 3.321589 3.357177 4.216361 3.870620 4.896815 15 H 2.186020 2.445504 2.555125 3.452351 4.266824 16 H 2.173081 3.048859 2.456621 2.830678 3.413708 6 7 8 9 10 6 C 0.000000 7 C 1.516264 0.000000 8 H 2.164377 1.082660 0.000000 9 H 1.073365 2.254525 2.455868 0.000000 10 H 2.142388 1.086782 1.748779 2.938061 0.000000 11 C 2.522242 1.573783 2.196811 3.355410 2.176026 12 C 2.903404 2.587976 3.524022 3.893232 2.881448 13 H 2.830201 2.173051 2.456819 3.413178 3.048890 14 H 3.452340 2.186058 2.554977 4.266680 2.445785 15 H 3.870522 3.321198 4.215998 4.896775 3.356325 16 H 3.325803 3.308348 4.150838 4.171291 3.815211 11 12 13 14 15 11 C 0.000000 12 C 1.568315 0.000000 13 H 1.082724 2.190412 0.000000 14 H 1.083916 2.195119 1.750078 0.000000 15 H 2.195111 1.083917 2.904234 2.323294 0.000000 16 H 2.190412 1.082724 2.311790 2.903943 1.750072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7278774 4.4930065 2.6772361 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 237.2627987718 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) = -231.718987046 A.U. after 9 cycles Convg = 0.9657D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 8.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 4.92D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.68D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004658650 -0.001244545 -0.003660082 2 1 0.000054444 -0.000815239 -0.000280730 3 1 0.000725906 0.000023624 -0.000960024 4 6 0.003263958 -0.000187121 -0.000049353 5 1 -0.000318229 0.000158315 0.001373834 6 6 0.003266107 0.000185311 -0.000050296 7 6 0.004660433 0.001245451 -0.003661915 8 1 0.000726238 -0.000023664 -0.000961281 9 1 -0.000317917 -0.000158614 0.001373568 10 1 0.000054276 0.000816324 -0.000280753 11 6 -0.007397269 -0.001524043 0.003282028 12 6 -0.007396658 0.001523837 0.003274780 13 1 -0.000509074 -0.000431083 0.000212477 14 1 -0.000480849 -0.000223296 0.000088715 15 1 -0.000480525 0.000222672 0.000087549 16 1 -0.000509491 0.000432070 0.000211481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007397269 RMS 0.002237349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26320 NET REACTION COORDINATE UP TO THIS POINT = 4.49670 # OF POINTS ALONG THE PATH = 74 # 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 -0.105390 -1.353718 0.400501 2 1 0 -0.185945 -1.171125 1.469374 3 1 0 -0.133800 -2.425962 0.251390 4 6 0 -1.241774 -0.659041 -0.320444 5 1 0 -1.993311 -1.239666 -0.820540 6 6 0 -1.241843 0.658991 -0.320333 7 6 0 -0.105463 1.353658 0.400627 8 1 0 -0.133992 2.425925 0.251700 9 1 0 -1.993437 1.239623 -0.820335 10 1 0 -0.185827 1.170864 1.469481 11 6 0 1.249986 0.781036 -0.105847 12 6 0 1.250141 -0.780923 -0.105603 13 1 0 1.415084 1.145358 -1.112019 14 1 0 2.054750 1.156968 0.515115 15 1 0 2.054701 -1.156496 0.515840 16 1 0 1.415781 -1.145521 -1.111586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087345 0.000000 3 H 1.082935 1.749520 0.000000 4 C 1.514499 2.140200 2.162547 0.000000 5 H 2.251266 2.918044 2.452369 1.073327 0.000000 6 C 2.421183 2.768988 3.327396 1.318032 2.102335 7 C 2.707377 2.742850 3.782672 2.421179 3.432281 8 H 3.782680 3.797921 4.851888 3.327393 4.247744 9 H 3.432285 3.784376 4.247748 2.102335 2.479289 10 H 2.742754 2.341988 3.797842 2.769008 3.784422 11 C 2.578877 2.890355 3.511029 2.885956 3.887545 12 C 1.556181 2.166830 2.179195 2.504126 3.352844 13 H 3.293166 3.820075 4.124592 3.307769 4.170186 14 H 3.314044 3.369175 4.206744 3.855272 4.890259 15 H 2.172140 2.435146 2.543819 3.437089 4.263711 16 H 2.154929 3.037687 2.428671 2.815168 3.422789 6 7 8 9 10 6 C 0.000000 7 C 1.514499 0.000000 8 H 2.162547 1.082936 0.000000 9 H 1.073327 2.251267 2.452368 0.000000 10 H 2.140237 1.087346 1.749531 2.918123 0.000000 11 C 2.504019 1.556166 2.179197 3.352699 2.166837 12 C 2.886077 2.578830 3.511035 3.887704 2.890046 13 H 2.814707 2.154889 2.428831 3.422277 3.037714 14 H 3.437075 2.172168 2.543666 4.263576 2.435405 15 H 3.855176 3.313677 4.206411 4.890212 3.368383 16 H 3.308370 3.293459 4.124994 4.170912 3.820039 11 12 13 14 15 11 C 0.000000 12 C 1.561959 0.000000 13 H 1.082761 2.179596 0.000000 14 H 1.083773 2.188175 1.748392 0.000000 15 H 2.188171 1.083773 2.890946 2.313465 0.000000 16 H 2.179592 1.082761 2.290879 2.890656 1.748386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7256358 4.5574716 2.6859167 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 237.9164449198 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) = -231.719845100 A.U. after 10 cycles Convg = 0.2140D-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= 1.82D+01 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 8.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.91D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 3.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.73D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155882 -0.002364187 -0.001387611 2 1 -0.000028561 -0.000660582 -0.000304128 3 1 0.000110821 0.000089964 -0.000514721 4 6 0.000280073 -0.000235934 0.000675834 5 1 0.000078021 0.000262375 0.000475877 6 6 0.000280530 0.000234904 0.000675021 7 6 0.000155142 0.002365471 -0.001387948 8 1 0.000110808 -0.000090295 -0.000515078 9 1 0.000078027 -0.000262483 0.000475633 10 1 -0.000028833 0.000661112 -0.000304535 11 6 -0.000569723 -0.000296440 0.000895907 12 6 -0.000571234 0.000296107 0.000892618 13 1 0.000037373 -0.000120478 0.000083922 14 1 -0.000062555 -0.000049841 0.000078227 15 1 -0.000062523 0.000049459 0.000077463 16 1 0.000036750 0.000120847 0.000083520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365471 RMS 0.000661376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 2 CHANGE IN THE REACTION COORDINATE = 0.25021 NET REACTION COORDINATE UP TO THIS POINT = 4.74691 # OF POINTS ALONG THE PATH = 75 # 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 -0.104294 -1.367069 0.389439 2 1 0 -0.188179 -1.215031 1.463089 3 1 0 -0.129363 -2.434975 0.209694 4 6 0 -1.242372 -0.659003 -0.314063 5 1 0 -2.006378 -1.234082 -0.801105 6 6 0 -1.242440 0.658947 -0.313961 7 6 0 -0.104372 1.367015 0.389558 8 1 0 -0.129560 2.434947 0.209977 9 1 0 -2.006501 1.234024 -0.800917 10 1 0 -0.188084 1.214792 1.463196 11 6 0 1.249777 0.780746 -0.100111 12 6 0 1.249921 -0.780634 -0.099890 13 1 0 1.425984 1.140447 -1.106168 14 1 0 2.051399 1.155483 0.525556 15 1 0 2.051354 -1.155043 0.526215 16 1 0 1.426628 -1.140580 -1.105772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087601 0.000000 3 H 1.083218 1.750064 0.000000 4 C 1.513768 2.139804 2.160367 0.000000 5 H 2.247889 2.903926 2.446844 1.073140 0.000000 6 C 2.427939 2.789474 3.329491 1.317951 2.098683 7 C 2.734084 2.797580 3.806324 2.427937 3.435260 8 H 3.806333 3.859541 4.869922 3.329489 4.243407 9 H 3.435262 3.798669 4.243411 2.098683 2.468106 10 H 2.797495 2.429823 3.859471 2.789495 3.798715 11 C 2.585784 2.914522 3.512672 2.886081 3.892746 12 C 1.554750 2.167888 2.176031 2.504435 3.361667 13 H 3.296396 3.841208 4.115123 3.314449 4.184801 14 H 3.320965 3.393230 4.212704 3.853083 4.892402 15 H 2.170364 2.428341 2.548321 3.435222 4.270036 16 H 2.151900 3.035159 2.413921 2.825293 3.447766 6 7 8 9 10 6 C 0.000000 7 C 1.513769 0.000000 8 H 2.160367 1.083218 0.000000 9 H 1.073140 2.247890 2.446841 0.000000 10 H 2.139840 1.087602 1.750074 2.904000 0.000000 11 C 2.504339 1.554737 2.176030 3.361538 2.167895 12 C 2.886189 2.585743 3.512684 3.892887 2.914245 13 H 2.824875 2.151864 2.414060 3.447301 3.035189 14 H 3.435215 2.170389 2.548175 4.269923 2.428574 15 H 3.852990 3.320633 4.212412 4.892351 3.392511 16 H 3.314994 3.296665 4.115496 4.185457 3.841180 11 12 13 14 15 11 C 0.000000 12 C 1.561380 0.000000 13 H 1.082860 2.175809 0.000000 14 H 1.083736 2.186800 1.747539 0.000000 15 H 2.186798 1.083735 2.885313 2.310526 0.000000 16 H 2.175804 1.082859 2.281027 2.885043 1.747533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6981209 4.5707573 2.6681171 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 237.6999155952 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) = -231.720188858 A.U. after 9 cycles Convg = 0.7783D-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= 1.82D+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= 5.56D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 8.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.86D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 3.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 1.71D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035978 -0.001149175 -0.000766680 2 1 0.000008092 -0.000368593 -0.000376652 3 1 0.000027306 0.000258915 -0.000217992 4 6 -0.000254784 -0.000111663 0.000535882 5 1 -0.000011319 0.000082188 0.000195864 6 6 -0.000254596 0.000111192 0.000535036 7 6 0.000035588 0.001149777 -0.000767111 8 1 0.000027347 -0.000259229 -0.000218147 9 1 -0.000011319 -0.000082239 0.000195695 10 1 0.000007877 0.000368867 -0.000377037 11 6 0.000134292 0.000069828 0.000459186 12 6 0.000133346 -0.000069747 0.000457177 13 1 0.000092620 -0.000034316 0.000094660 14 1 -0.000031426 -0.000012822 0.000078177 15 1 -0.000031205 0.000012562 0.000077769 16 1 0.000092203 0.000034453 0.000094172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149777 RMS 0.000351896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 5.00783 # OF POINTS ALONG THE PATH = 76 # 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 -0.103203 -1.378223 0.376739 2 1 0 -0.189553 -1.255866 1.454061 3 1 0 -0.125762 -2.441149 0.168725 4 6 0 -1.246096 -0.658932 -0.306977 5 1 0 -2.022650 -1.229962 -0.779088 6 6 0 -1.246160 0.658869 -0.306890 7 6 0 -0.103287 1.378175 0.376845 8 1 0 -0.125962 2.441128 0.168979 9 1 0 -2.022767 1.229887 -0.778928 10 1 0 -0.189491 1.255651 1.454161 11 6 0 1.252434 0.780795 -0.094013 12 6 0 1.252564 -0.780684 -0.093825 13 1 0 1.443736 1.137422 -1.098505 14 1 0 2.047556 1.154461 0.540577 15 1 0 2.047522 -1.154062 0.541140 16 1 0 1.444301 -1.137515 -1.098161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087681 0.000000 3 H 1.083324 1.749587 0.000000 4 C 1.513622 2.138660 2.158180 0.000000 5 H 2.245483 2.889268 2.442030 1.073313 0.000000 6 C 2.433812 2.807771 3.330408 1.317801 2.096090 7 C 2.756397 2.847105 3.825056 2.433810 3.438389 8 H 3.825065 3.914492 4.882278 3.330406 4.239477 9 H 3.438391 3.811283 4.239479 2.096090 2.459849 10 H 2.847029 2.511517 3.914427 2.807783 3.811318 11 C 2.592434 2.936638 3.514168 2.891508 3.903671 12 C 1.554538 2.168283 2.173905 2.510690 3.376162 13 H 3.301187 3.861484 4.107964 3.329955 4.209795 14 H 3.326724 3.413032 4.217819 3.854203 4.898323 15 H 2.168616 2.418325 2.553126 3.436914 4.279611 16 H 2.151287 3.032708 2.401991 2.844864 3.482830 6 7 8 9 10 6 C 0.000000 7 C 1.513622 0.000000 8 H 2.158180 1.083325 0.000000 9 H 1.073313 2.245486 2.442029 0.000000 10 H 2.138690 1.087682 1.749596 2.889334 0.000000 11 C 2.510608 1.554526 2.173902 3.376053 2.168289 12 C 2.891597 2.592399 3.514182 3.903788 2.936399 13 H 2.844505 2.151256 2.402107 3.482431 3.032740 14 H 3.436914 2.168636 2.552994 4.279523 2.418523 15 H 3.854117 3.326439 4.217574 4.898270 3.412411 16 H 3.330418 3.301418 4.108291 4.210352 3.861458 11 12 13 14 15 11 C 0.000000 12 C 1.561479 0.000000 13 H 1.082951 2.173721 0.000000 14 H 1.083767 2.186152 1.746848 0.000000 15 H 2.186151 1.083766 2.881648 2.308523 0.000000 16 H 2.173714 1.082950 2.274937 2.881411 1.746842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6789797 4.5685077 2.6466898 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 237.3914143830 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) = -231.720349808 A.U. after 9 cycles Convg = 0.7668D-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= 1.82D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.87D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 1.73D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 53.82 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 -0.000016369 -0.000413242 -0.000158982 2 1 0.000013658 -0.000154433 -0.000320267 3 1 0.000008123 0.000260494 -0.000039474 4 6 -0.000130187 -0.000108919 0.000173739 5 1 0.000075380 0.000060340 0.000114121 6 6 -0.000130106 0.000108602 0.000173343 7 6 -0.000016424 0.000413608 -0.000159163 8 1 0.000008183 -0.000260820 -0.000039545 9 1 0.000075320 -0.000060279 0.000113997 10 1 0.000013546 0.000154616 -0.000320666 11 6 0.000066405 0.000076618 0.000134562 12 6 0.000065729 -0.000076269 0.000133577 13 1 0.000022162 -0.000023634 0.000095855 14 1 -0.000038932 -0.000014935 0.000001879 15 1 -0.000038471 0.000014689 0.000001886 16 1 0.000021983 0.000023564 0.000095138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413608 RMS 0.000146359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 2 CHANGE IN THE REACTION COORDINATE = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 5.27225 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603209 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11714 -5.27225 2 -0.11698 -5.00783 3 -0.11663 -4.74691 4 -0.11578 -4.49670 5 -0.11359 -4.23351 6 -0.10984 -3.96912 7 -0.10467 -3.70456 8 -0.09825 -3.43996 9 -0.09078 -3.17535 10 -0.08245 -2.91074 11 -0.07343 -2.64613 12 -0.06390 -2.38153 13 -0.05404 -2.11694 14 -0.04407 -1.85234 15 -0.03424 -1.58774 16 -0.02487 -1.32314 17 -0.01640 -1.05852 18 -0.00930 -0.79389 19 -0.00406 -0.52927 20 -0.00096 -0.26466 21 0.00000 0.00000 22 -0.00080 0.26460 23 -0.00281 0.52913 24 -0.00554 0.79367 25 -0.00862 1.05821 26 -0.01179 1.32277 27 -0.01493 1.58735 28 -0.01796 1.85196 29 -0.02084 2.11659 30 -0.02354 2.38123 31 -0.02605 2.64588 32 -0.02838 2.91053 33 -0.03052 3.17518 34 -0.03249 3.43983 35 -0.03428 3.70448 36 -0.03592 3.96913 37 -0.03741 4.23378 38 -0.03877 4.49842 39 -0.04001 4.76307 40 -0.04113 5.02772 41 -0.04216 5.29236 42 -0.04309 5.55701 43 -0.04394 5.82166 44 -0.04472 6.08632 45 -0.04544 6.35097 46 -0.04609 6.61562 47 -0.04669 6.88028 48 -0.04724 7.14493 49 -0.04774 7.40959 50 -0.04820 7.67424 51 -0.04862 7.93889 52 -0.04901 8.20354 53 -0.04937 8.46818 54 -0.04969 8.73282 55 -0.04999 8.99745 56 -0.05027 9.26208 57 -0.05053 9.52670 58 -0.05077 9.79132 59 -0.05100 10.05593 60 -0.05121 10.32055 61 -0.05141 10.58516 62 -0.05160 10.84978 63 -0.05179 11.11440 64 -0.05196 11.37902 65 -0.05213 11.64363 66 -0.05229 11.90822 67 -0.05245 12.17272 68 -0.05259 12.43725 69 -0.05272 12.70139 70 -0.05284 12.96495 71 -0.05295 13.22832 72 -0.05305 13.49012 73 -0.05316 13.75009 74 -0.05327 14.01180 75 -0.05341 14.27548 76 -0.05357 14.53962 77 -0.05375 14.80386 78 -0.05393 15.06803 -------------------------------------------------------------------------- Total number of points: 77 Total number of gradient calculations: 98 Total number of Hessian calculations: 78 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103203 -1.378223 0.376739 2 1 0 -0.189553 -1.255866 1.454061 3 1 0 -0.125762 -2.441149 0.168725 4 6 0 -1.246096 -0.658932 -0.306977 5 1 0 -2.022650 -1.229962 -0.779088 6 6 0 -1.246160 0.658869 -0.306890 7 6 0 -0.103287 1.378175 0.376845 8 1 0 -0.125962 2.441128 0.168979 9 1 0 -2.022767 1.229887 -0.778928 10 1 0 -0.189491 1.255651 1.454161 11 6 0 1.252434 0.780795 -0.094013 12 6 0 1.252564 -0.780684 -0.093825 13 1 0 1.443736 1.137422 -1.098505 14 1 0 2.047556 1.154461 0.540577 15 1 0 2.047522 -1.154062 0.541140 16 1 0 1.444301 -1.137515 -1.098161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087681 0.000000 3 H 1.083324 1.749587 0.000000 4 C 1.513622 2.138660 2.158180 0.000000 5 H 2.245483 2.889268 2.442030 1.073313 0.000000 6 C 2.433812 2.807771 3.330408 1.317801 2.096090 7 C 2.756397 2.847105 3.825056 2.433810 3.438389 8 H 3.825065 3.914492 4.882278 3.330406 4.239477 9 H 3.438391 3.811283 4.239479 2.096090 2.459849 10 H 2.847029 2.511517 3.914427 2.807783 3.811318 11 C 2.592434 2.936638 3.514168 2.891508 3.903671 12 C 1.554538 2.168283 2.173905 2.510690 3.376162 13 H 3.301187 3.861484 4.107964 3.329955 4.209795 14 H 3.326724 3.413032 4.217819 3.854203 4.898323 15 H 2.168616 2.418325 2.553126 3.436914 4.279611 16 H 2.151287 3.032708 2.401991 2.844864 3.482830 6 7 8 9 10 6 C 0.000000 7 C 1.513622 0.000000 8 H 2.158180 1.083325 0.000000 9 H 1.073313 2.245486 2.442029 0.000000 10 H 2.138690 1.087682 1.749596 2.889334 0.000000 11 C 2.510608 1.554526 2.173902 3.376053 2.168289 12 C 2.891597 2.592399 3.514182 3.903788 2.936399 13 H 2.844505 2.151256 2.402107 3.482431 3.032740 14 H 3.436914 2.168636 2.552994 4.279523 2.418523 15 H 3.854117 3.326439 4.217574 4.898270 3.412411 16 H 3.330418 3.301418 4.108291 4.210352 3.861458 11 12 13 14 15 11 C 0.000000 12 C 1.561479 0.000000 13 H 1.082951 2.173721 0.000000 14 H 1.083767 2.186152 1.746848 0.000000 15 H 2.186151 1.083766 2.881648 2.308523 0.000000 16 H 2.173714 1.082950 2.274937 2.881411 1.746842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6789797 4.5685077 2.6466898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16110 -11.16055 -11.15955 -11.15923 -11.15822 Alpha occ. eigenvalues -- -11.15821 -1.11977 -1.00390 -0.99584 -0.85204 Alpha occ. eigenvalues -- -0.80861 -0.69177 -0.67541 -0.64453 -0.55515 Alpha occ. eigenvalues -- -0.55344 -0.54945 -0.52528 -0.52316 -0.45394 Alpha occ. eigenvalues -- -0.44671 -0.42769 -0.34245 Alpha virt. eigenvalues -- 0.19171 0.25962 0.28566 0.30445 0.32526 Alpha virt. eigenvalues -- 0.33845 0.35558 0.36833 0.38581 0.39918 Alpha virt. eigenvalues -- 0.39964 0.41490 0.43863 0.44370 0.52228 Alpha virt. eigenvalues -- 0.59040 0.64214 0.87997 0.91697 0.95215 Alpha virt. eigenvalues -- 1.00753 1.03931 1.04310 1.04764 1.06039 Alpha virt. eigenvalues -- 1.06845 1.09332 1.12081 1.16697 1.18859 Alpha virt. eigenvalues -- 1.22703 1.27126 1.31191 1.31660 1.32836 Alpha virt. eigenvalues -- 1.35488 1.36976 1.38666 1.40556 1.41411 Alpha virt. eigenvalues -- 1.45062 1.47685 1.49628 1.64189 1.72988 Alpha virt. eigenvalues -- 1.83336 2.02619 2.20215 2.28259 2.51237 Alpha virt. eigenvalues -- 2.87728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452435 0.388198 0.392264 0.285453 -0.029718 -0.102135 2 H 0.388198 0.508550 -0.025076 -0.051874 0.001224 -0.001635 3 H 0.392264 -0.025076 0.495791 -0.040460 -0.002482 0.003516 4 C 0.285453 -0.051874 -0.040460 5.320941 0.405732 0.520217 5 H -0.029718 0.001224 -0.002482 0.405732 0.439857 -0.039149 6 C -0.102135 -0.001635 0.003516 0.520217 -0.039149 5.320948 7 C -0.026541 0.000991 0.000034 -0.102138 0.002469 0.285459 8 H 0.000034 -0.000062 0.000002 0.003517 -0.000042 -0.040461 9 H 0.002469 -0.000028 -0.000042 -0.039150 -0.001611 0.405733 10 H 0.000990 0.002809 -0.000062 -0.001633 -0.000028 -0.051869 11 C -0.059565 -0.001201 0.002941 0.000739 -0.000013 -0.095098 12 C 0.250536 -0.046964 -0.035982 -0.095073 0.001781 0.000747 13 H 0.002612 0.000008 -0.000067 0.001365 -0.000003 -0.000025 14 H 0.002754 0.000280 -0.000049 -0.000211 0.000001 0.004366 15 H -0.041736 -0.001844 -0.000876 0.004365 -0.000021 -0.000211 16 H -0.046763 0.003144 -0.002809 -0.000022 -0.000012 0.001363 7 8 9 10 11 12 1 C -0.026541 0.000034 0.002469 0.000990 -0.059565 0.250536 2 H 0.000991 -0.000062 -0.000028 0.002809 -0.001201 -0.046964 3 H 0.000034 0.000002 -0.000042 -0.000062 0.002941 -0.035982 4 C -0.102138 0.003517 -0.039150 -0.001633 0.000739 -0.095073 5 H 0.002469 -0.000042 -0.001611 -0.000028 -0.000013 0.001781 6 C 0.285459 -0.040461 0.405733 -0.051869 -0.095098 0.000747 7 C 5.452435 0.392266 -0.029718 0.388195 0.250545 -0.059578 8 H 0.392266 0.495791 -0.002482 -0.025075 -0.035982 0.002941 9 H -0.029718 -0.002482 0.439856 0.001224 0.001781 -0.000013 10 H 0.388195 -0.025075 0.001224 0.508549 -0.046962 -0.001204 11 C 0.250545 -0.035982 0.001781 -0.046962 5.449461 0.240269 12 C -0.059578 0.002941 -0.000013 -0.001204 0.240269 5.449450 13 H -0.046769 -0.002807 -0.000012 0.003145 0.388658 -0.042891 14 H -0.041732 -0.000878 -0.000021 -0.001842 0.388471 -0.041898 15 H 0.002754 -0.000049 0.000001 0.000281 -0.041900 0.388470 16 H 0.002614 -0.000067 -0.000003 0.000008 -0.042889 0.388659 13 14 15 16 1 C 0.002612 0.002754 -0.041736 -0.046763 2 H 0.000008 0.000280 -0.001844 0.003144 3 H -0.000067 -0.000049 -0.000876 -0.002809 4 C 0.001365 -0.000211 0.004365 -0.000022 5 H -0.000003 0.000001 -0.000021 -0.000012 6 C -0.000025 0.004366 -0.000211 0.001363 7 C -0.046769 -0.041732 0.002754 0.002614 8 H -0.002807 -0.000878 -0.000049 -0.000067 9 H -0.000012 -0.000021 0.000001 -0.000003 10 H 0.003145 -0.001842 0.000281 0.000008 11 C 0.388658 0.388471 -0.041900 -0.042889 12 C -0.042891 -0.041898 0.388470 0.388659 13 H 0.509039 -0.025716 0.002218 -0.004494 14 H -0.025716 0.509995 -0.003455 0.002217 15 H 0.002218 -0.003455 0.510002 -0.025717 16 H -0.004494 0.002217 -0.025717 0.509035 Mulliken atomic charges: 1 1 C -0.471288 2 H 0.223481 3 H 0.213357 4 C -0.211767 5 H 0.222016 6 C -0.211764 7 C -0.471287 8 H 0.213355 9 H 0.222016 10 H 0.223475 11 C -0.399254 12 C -0.399251 13 H 0.215739 14 H 0.207718 15 H 0.207718 16 H 0.215737 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034450 4 C 0.010249 6 C 0.010251 7 C -0.034456 11 C 0.024202 12 C 0.024204 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.088555 2 H -0.030413 3 H -0.026269 4 C -0.056255 5 H 0.014869 6 C -0.056260 7 C 0.088555 8 H -0.026270 9 H 0.014871 10 H -0.030410 11 C 0.079933 12 C 0.079938 13 H -0.032490 14 H -0.037931 15 H -0.037933 16 H -0.032491 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031873 2 H 0.000000 3 H 0.000000 4 C -0.041386 5 H 0.000000 6 C -0.041389 7 C 0.031876 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.009512 12 C 0.009514 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): = 545.1786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2226 Y= 0.0000 Z= 0.0388 Tot= 0.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1085 YY= -37.3765 ZZ= -39.4272 XY= -0.0001 XZ= 1.2494 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4711 YY= 1.2609 ZZ= -0.7898 XY= -0.0001 XZ= 1.2494 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1924 YYY= 0.0000 ZZZ= 1.1137 XYY= -2.9295 XXY= 0.0006 XXZ= -3.0956 XZZ= 0.3211 YZZ= -0.0005 YYZ= -1.7418 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.9006 YYYY= -316.9158 ZZZZ= -90.4138 XXXY= 0.0015 XXXZ= 1.6705 YYYX= 0.0008 YYYZ= 0.0014 ZZZX= -12.5148 ZZZY= -0.0015 XXYY= -105.9430 XXZZ= -68.4085 YYZZ= -70.1607 XXYZ= 0.0010 YYXZ= -0.3208 ZZXY= 0.0002 N-N= 2.373914143830D+02 E-N=-1.013337348000D+03 KE= 2.313658239161D+02 Exact polarizability: 52.701 -0.001 65.557 4.541 0.001 43.210 Approx polarizability: 43.663 -0.001 56.903 4.040 0.001 40.554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016369 -0.000413242 -0.000158982 2 1 0.000013658 -0.000154433 -0.000320267 3 1 0.000008123 0.000260494 -0.000039474 4 6 -0.000130187 -0.000108919 0.000173739 5 1 0.000075380 0.000060340 0.000114121 6 6 -0.000130106 0.000108602 0.000173343 7 6 -0.000016424 0.000413608 -0.000159163 8 1 0.000008183 -0.000260820 -0.000039545 9 1 0.000075320 -0.000060279 0.000113997 10 1 0.000013546 0.000154616 -0.000320666 11 6 0.000066405 0.000076618 0.000134562 12 6 0.000065729 -0.000076269 0.000133577 13 1 0.000022162 -0.000023634 0.000095855 14 1 -0.000038932 -0.000014935 0.000001879 15 1 -0.000038471 0.000014689 0.000001886 16 1 0.000021983 0.000023564 0.000095138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413608 RMS 0.000146359 This type of calculation cannot be archived. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:24:27 2012.