Entering Link 1 = C:\G09W\l1.exe PID= 1596. 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\boat TS IRC 3.chk -------------------------------------------------------- # irc=(maxpoints=60,calcall) rhf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=60,44=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=1,71=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=4,18=10,42=60,44=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=1,71=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=4,18=10,42=60,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------- boat TS IRC 3 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06926 1.2065 -0.17823 C 1.38967 0.00011 0.41347 C 1.07036 -1.2065 -0.17827 C -1.07034 -1.20651 -0.17828 C -1.38967 0.00009 0.41346 C -1.06927 1.20649 -0.17822 H 1.27621 2.12384 0.34035 H 1.56503 0.00009 1.47547 H -1.56505 0.00006 1.47546 H -1.0952 1.28138 -1.24943 H -1.27623 2.12382 0.34038 H 1.09518 1.28136 -1.24944 H 1.27632 -2.12351 0.34136 H 1.09641 -1.2823 -1.24952 H -1.09638 -1.28231 -1.24953 H -1.27629 -2.12352 0.34135 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 = 60 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 1.069255 1.206502 -0.178230 2 6 0 1.389669 0.000108 0.413467 3 6 0 1.070362 -1.206499 -0.178271 4 6 0 -1.070343 -1.206512 -0.178280 5 6 0 -1.389674 0.000089 0.413458 6 6 0 -1.069269 1.206494 -0.178220 7 1 0 1.276210 2.123836 0.340350 8 1 0 1.565027 0.000091 1.475470 9 1 0 -1.565047 0.000061 1.475460 10 1 0 -1.095197 1.281381 -1.249432 11 1 0 -1.276227 2.123815 0.340379 12 1 0 1.095177 1.281365 -1.249443 13 1 0 1.276318 -2.123506 0.341364 14 1 0 1.096414 -1.282299 -1.249518 15 1 0 -1.096384 -1.282314 -1.249527 16 1 0 -1.276291 -2.123522 0.341354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.413002 1.381308 0.000000 4 C 3.224984 2.803169 2.140705 0.000000 5 C 2.802117 2.779343 2.803172 1.381308 0.000000 6 C 2.138524 2.802113 3.224989 2.413007 1.381360 7 H 1.073897 2.128013 3.376755 4.106885 3.409191 8 H 2.106167 1.076384 2.106042 3.337058 3.139766 9 H 3.336126 3.139773 3.337063 2.106041 1.076384 10 H 2.416182 3.252914 3.467935 2.708800 2.119818 11 H 2.571324 3.409175 4.106881 3.376755 2.128009 12 H 1.074139 2.119814 2.708780 3.467910 3.252905 13 H 3.376656 2.127859 1.073937 2.572494 3.409159 14 H 2.709710 2.120397 1.074241 2.418290 3.254326 15 H 3.468699 3.254322 2.418289 1.074241 2.120400 16 H 4.106168 3.409157 2.572493 1.073937 2.127857 6 7 8 9 10 6 C 0.000000 7 H 2.571323 0.000000 8 H 3.336108 2.425326 0.000000 9 H 2.106166 3.724464 3.130073 0.000000 10 H 1.074139 2.976694 4.017908 3.047552 0.000000 11 H 1.073897 2.552437 3.724427 2.425315 1.808306 12 H 2.416185 1.808306 3.047552 4.017913 2.190374 13 H 4.106172 4.247342 2.424709 3.724119 4.443869 14 H 3.468710 3.763211 3.047898 4.019120 3.372775 15 H 2.709722 4.445083 4.019114 3.047898 2.563694 16 H 3.376659 4.955332 3.724116 2.424702 3.762547 11 12 13 14 15 11 H 0.000000 12 H 2.976712 0.000000 13 H 4.955323 3.762529 0.000000 14 H 4.445088 2.563664 1.808563 0.000000 15 H 3.763224 3.372741 2.977961 2.192797 0.000000 16 H 4.247337 4.443844 2.552610 2.977962 1.808563 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): 4.5346442 3.7602502 2.3804509 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 228.8492498097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 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) = -231.602801741 A.U. after 13 cycles Convg = 0.2114D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+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= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.01D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-12 5.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09246 -1.03913 -0.94479 -0.87861 Alpha occ. eigenvalues -- -0.77589 -0.72505 -0.66475 -0.62739 -0.61215 Alpha occ. eigenvalues -- -0.56355 -0.54072 -0.52273 -0.50448 -0.48536 Alpha occ. eigenvalues -- -0.47648 -0.31358 -0.29220 Alpha virt. eigenvalues -- 0.14563 0.17073 0.26434 0.28741 0.30570 Alpha virt. eigenvalues -- 0.31836 0.34084 0.35694 0.37634 0.38691 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43042 0.48095 0.53559 Alpha virt. eigenvalues -- 0.59315 0.63323 0.84093 0.87179 0.96817 Alpha virt. eigenvalues -- 0.96897 0.98631 1.00471 1.01011 1.07046 Alpha virt. eigenvalues -- 1.08316 1.09485 1.12990 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25709 1.25771 1.31759 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37293 1.37351 1.40821 1.41338 Alpha virt. eigenvalues -- 1.43875 1.46666 1.47397 1.61230 1.78565 Alpha virt. eigenvalues -- 1.84843 1.86665 1.97415 2.11034 2.63564 Alpha virt. eigenvalues -- 2.69530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342596 0.438774 -0.105702 -0.020012 -0.033092 0.081619 2 C 0.438774 5.281846 0.439731 -0.032959 -0.086120 -0.033092 3 C -0.105702 0.439731 5.341947 0.080694 -0.032959 -0.020012 4 C -0.020012 -0.032959 0.080694 5.341945 0.439731 -0.105701 5 C -0.033092 -0.086120 -0.032959 0.439731 5.281846 0.438774 6 C 0.081619 -0.033092 -0.020012 -0.105701 0.438774 5.342595 7 H 0.392479 -0.044215 0.003247 0.000121 0.000416 -0.009541 8 H -0.043591 0.407787 -0.043577 0.000481 -0.000286 0.000477 9 H 0.000477 -0.000286 0.000481 -0.043577 0.407787 -0.043591 10 H -0.016375 -0.000069 0.000336 0.000907 -0.054305 0.395147 11 H -0.009541 0.000416 0.000121 0.003247 -0.044216 0.392479 12 H 0.395147 -0.054306 0.000907 0.000337 -0.000069 -0.016375 13 H 0.003248 -0.044281 0.392483 -0.009454 0.000417 0.000120 14 H 0.000901 -0.054227 0.395151 -0.016223 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016223 0.395151 -0.054227 0.000901 16 H 0.000120 0.000417 -0.009454 0.392482 -0.044281 0.003248 7 8 9 10 11 12 1 C 0.392479 -0.043591 0.000477 -0.016375 -0.009541 0.395147 2 C -0.044215 0.407787 -0.000286 -0.000069 0.000416 -0.054306 3 C 0.003247 -0.043577 0.000481 0.000336 0.000121 0.000907 4 C 0.000121 0.000481 -0.043577 0.000907 0.003247 0.000337 5 C 0.000416 -0.000286 0.407787 -0.054305 -0.044216 -0.000069 6 C -0.009541 0.000477 -0.043591 0.395147 0.392479 -0.016375 7 H 0.468311 -0.002379 -0.000007 0.000229 -0.000083 -0.023490 8 H -0.002379 0.470039 0.000042 -0.000006 -0.000007 0.002382 9 H -0.000007 0.000042 0.470040 0.002382 -0.002379 -0.000006 10 H 0.000229 -0.000006 0.002382 0.477517 -0.023490 -0.001584 11 H -0.000083 -0.000007 -0.002379 -0.023490 0.468312 0.000229 12 H -0.023490 0.002382 -0.000006 -0.001584 0.000229 0.477518 13 H -0.000059 -0.002382 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002377 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002382 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000901 0.000331 0.000120 2 C -0.044281 -0.054227 -0.000078 0.000417 3 C 0.392483 0.395151 -0.016223 -0.009454 4 C -0.009454 -0.016223 0.395151 0.392482 5 C 0.000417 -0.000078 -0.054227 -0.044281 6 C 0.000120 0.000331 0.000901 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002382 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002382 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023504 0.000225 -0.000082 14 H -0.023504 0.477385 -0.001567 0.000225 15 H 0.000225 -0.001567 0.477385 -0.023504 16 H -0.000082 0.000225 -0.023504 0.468346 Mulliken atomic charges: 1 1 C -0.427380 2 C -0.219338 3 C -0.427170 4 C -0.427170 5 C -0.219339 6 C -0.427380 7 H 0.215005 8 H 0.208656 9 H 0.208655 10 H 0.217670 11 H 0.215004 12 H 0.217670 13 H 0.214965 14 H 0.217593 15 H 0.217593 16 H 0.214965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005294 2 C -0.010682 3 C 0.005388 4 C 0.005389 5 C -0.010684 6 C 0.005294 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064663 2 C -0.169139 3 C 0.064356 4 C 0.064359 5 C -0.169140 6 C 0.064664 7 H 0.004869 8 H 0.022796 9 H 0.022795 10 H 0.003617 11 H 0.004867 12 H 0.003616 13 H 0.005064 14 H 0.003775 15 H 0.003775 16 H 0.005063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073148 2 C -0.146343 3 C 0.073195 4 C 0.073197 5 C -0.146344 6 C 0.073147 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8334 YY= -35.7105 ZZ= -36.1449 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9372 YY= 3.1857 ZZ= 2.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0016 ZZZ= -1.4129 XYY= 0.0001 XXY= 0.0082 XXZ= 2.2325 XZZ= 0.0000 YZZ= -0.0071 YYZ= 1.4185 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0848 YYYY= -307.8347 ZZZZ= -89.1202 XXXY= -0.0003 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0063 XXYY= -116.4500 XXZZ= -76.0080 YYZZ= -68.2218 XXYZ= 0.0087 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288492498097D+02 E-N=-9.960449446557D+02 KE= 2.312157345274D+02 Exact polarizability: 63.723 0.000 74.228 0.000 0.021 50.335 Approx polarizability: 59.558 0.000 74.146 0.000 0.032 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168305 0.000204635 -0.000179256 2 6 -0.000127406 -0.000327041 0.000236449 3 6 0.000181899 0.000049130 0.000014268 4 6 -0.000182391 0.000049419 0.000013903 5 6 0.000127795 -0.000327452 0.000237168 6 6 0.000168022 0.000204902 -0.000179596 7 1 -0.000031322 0.000024477 0.000040067 8 1 0.000136141 0.000001818 -0.000004739 9 1 -0.000135595 0.000001824 -0.000004775 10 1 -0.000098017 0.000010512 -0.000094089 11 1 0.000030913 0.000024625 0.000039741 12 1 0.000098387 0.000010946 -0.000094135 13 1 -0.000016023 -0.000009924 -0.000010996 14 1 -0.000010922 0.000045987 -0.000001453 15 1 0.000011011 0.000046198 -0.000001421 16 1 0.000015813 -0.000010056 -0.000011136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327452 RMS 0.000122584 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 0.2909 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 1.048252 1.209662 -0.188135 2 6 0 1.389660 -0.006461 0.405205 3 6 0 1.091338 -1.203340 -0.184890 4 6 0 -1.091319 -1.203354 -0.184899 5 6 0 -1.389665 -0.006480 0.405197 6 6 0 -1.048266 1.209654 -0.188126 7 1 0 1.275271 2.123185 0.330319 8 1 0 1.565012 -0.002764 1.467210 9 1 0 -1.565032 -0.002793 1.467200 10 1 0 -1.109460 1.284671 -1.259248 11 1 0 -1.275288 2.123164 0.330349 12 1 0 1.109439 1.284655 -1.259259 13 1 0 1.277308 -2.124146 0.334839 14 1 0 1.082149 -1.278996 -1.256233 15 1 0 -1.082119 -1.279010 -1.256242 16 1 0 -1.277281 -2.124162 0.334829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395553 0.000000 3 C 2.413389 1.367380 0.000000 4 C 3.224969 2.817097 2.182657 0.000000 5 C 2.788277 2.779325 2.817100 1.367381 0.000000 6 C 2.096518 2.788272 3.224974 2.413394 1.395553 7 H 1.074643 2.134030 3.371208 4.114858 3.412179 8 H 2.115936 1.076391 2.096470 3.350668 3.139746 9 H 3.322565 3.139754 3.350674 2.096468 1.076391 10 H 2.410110 3.268490 3.491125 2.710133 2.125080 11 H 2.549931 3.412163 4.114854 3.371209 2.134027 12 H 1.075488 2.125075 2.710114 3.491099 3.268480 13 H 3.382343 2.121830 1.073585 2.593912 3.406201 14 H 2.708395 2.115251 1.074051 2.424344 3.238752 15 H 3.445696 3.238747 2.424342 1.074051 2.115253 16 H 4.098290 3.406198 2.593911 1.073585 2.121828 6 7 8 9 10 6 C 0.000000 7 H 2.549931 0.000000 8 H 3.322547 2.428194 0.000000 9 H 2.115935 3.725534 3.130045 0.000000 10 H 1.075488 2.986096 4.030368 3.049365 0.000000 11 H 1.074643 2.550559 3.725497 2.428184 1.804824 12 H 2.410112 1.804825 3.049365 4.030372 2.218899 13 H 4.098293 4.247334 2.421838 3.723073 4.456210 14 H 3.445707 3.758894 3.046157 4.006663 3.372765 15 H 2.708407 4.432764 4.006657 3.046157 2.563828 16 H 3.382345 4.955350 3.723070 2.421832 3.766880 11 12 13 14 15 11 H 0.000000 12 H 2.986113 0.000000 13 H 4.955341 3.766862 0.000000 14 H 4.432770 2.563798 1.812147 0.000000 15 H 3.758907 3.372730 2.968617 2.164267 0.000000 16 H 4.247329 4.456184 2.554589 2.968618 1.812147 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): 4.5345776 3.7596730 2.3801893 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 228.8466967534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.603955147 A.U. after 11 cycles Convg = 0.4484D-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= 2.91D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-05 2.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.57D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-12 4.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.44D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012849713 0.002474143 -0.001724544 2 6 -0.000229722 -0.003858330 0.000803557 3 6 0.012090788 0.001186250 0.000257511 4 6 -0.012091226 0.001186404 0.000257055 5 6 0.000230136 -0.003858710 0.000804220 6 6 0.012849383 0.002474557 -0.001724957 7 1 -0.000080271 -0.000108351 -0.000083235 8 1 0.000237489 -0.000136050 -0.000017081 9 1 -0.000236970 -0.000136035 -0.000017127 10 1 -0.000776673 0.000150948 0.000245865 11 1 0.000079899 -0.000108192 -0.000083542 12 1 0.000776997 0.000151380 0.000245790 13 1 0.000103394 0.000058463 0.000025504 14 1 -0.000647658 0.000232483 0.000492788 15 1 0.000647759 0.000232710 0.000492836 16 1 -0.000103612 0.000058329 0.000025362 ------------------------------------------------------------------- Cartesian Forces: Max 0.012849713 RMS 0.003758211 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 0.29080 # 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 1.026469 1.213288 -0.190260 2 6 0 1.389268 -0.012780 0.406037 3 6 0 1.111543 -1.200900 -0.183691 4 6 0 -1.111525 -1.200913 -0.183700 5 6 0 -1.389271 -0.012799 0.406030 6 6 0 -1.026483 1.213280 -0.190252 7 1 0 1.273846 2.122344 0.328484 8 1 0 1.568402 -0.005404 1.467294 9 1 0 -1.568416 -0.005433 1.467285 10 1 0 -1.124136 1.288012 -1.259774 11 1 0 -1.273867 2.122325 0.328507 12 1 0 1.124118 1.288003 -1.259784 13 1 0 1.280013 -2.124866 0.335657 14 1 0 1.068582 -1.275135 -1.253638 15 1 0 -1.068552 -1.275145 -1.253648 16 1 0 -1.279988 -2.124883 0.335643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410828 0.000000 3 C 2.415695 1.355189 0.000000 4 C 3.224814 2.830797 2.223068 0.000000 5 C 2.773923 2.778539 2.830799 1.355189 0.000000 6 C 2.052951 2.773920 3.224819 2.415699 1.410829 7 H 1.075488 2.139647 3.366395 4.122665 3.414242 8 H 2.127531 1.076295 2.088943 3.367051 3.142319 9 H 3.311520 3.142323 3.367052 2.088941 1.076295 10 H 2.403028 3.283928 3.514385 2.711613 2.130096 11 H 2.527254 3.414231 4.122663 3.366396 2.139646 12 H 1.076568 2.130094 2.711600 3.514365 3.283923 13 H 3.388827 2.116081 1.073228 2.615889 3.404534 14 H 2.706436 2.109716 1.073380 2.429639 3.223202 15 H 3.422310 3.223196 2.429637 1.073380 2.109717 16 H 4.091418 3.404535 2.615889 1.073228 2.116080 6 7 8 9 10 6 C 0.000000 7 H 2.527251 0.000000 8 H 3.311507 2.431247 0.000000 9 H 2.127530 3.728640 3.136817 0.000000 10 H 1.076568 2.994828 4.044699 3.050777 0.000000 11 H 1.075488 2.547714 3.728614 2.431241 1.800315 12 H 2.403032 1.800315 3.050778 4.044703 2.248254 13 H 4.091420 4.247221 2.419895 3.726408 4.469124 14 H 3.422323 3.753413 3.043930 3.996164 3.373096 15 H 2.706444 4.419604 3.996160 3.043930 2.563767 16 H 3.388829 4.955912 3.726413 2.419891 3.770610 11 12 13 14 15 11 H 0.000000 12 H 2.994845 0.000000 13 H 4.955904 3.770599 0.000000 14 H 4.419614 2.563747 1.814554 0.000000 15 H 3.753421 3.373065 2.960350 2.137134 0.000000 16 H 4.247219 4.469106 2.560001 2.960350 1.814554 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): 4.5312026 3.7595565 2.3794704 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 228.8185110249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.607112588 A.U. after 11 cycles Convg = 0.3822D-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= 2.82D+01 3.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.85D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-12 3.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 2.70D-08. Inverted reduced A of dimension 315 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023844115 0.003771133 -0.002464889 2 6 -0.000423358 -0.005786140 0.001059867 3 6 0.021642727 0.001821763 0.000603640 4 6 -0.021642958 0.001821778 0.000603206 5 6 0.000423874 -0.005786122 0.001060266 6 6 0.023843882 0.003771084 -0.002465451 7 1 -0.000228452 -0.000177828 -0.000198634 8 1 0.000246982 -0.000224178 -0.000007516 9 1 -0.000246888 -0.000224162 -0.000007465 10 1 -0.001128232 0.000266298 0.000375109 11 1 0.000228444 -0.000177825 -0.000198806 12 1 0.001128180 0.000266483 0.000375219 13 1 0.000408249 0.000012288 0.000050307 14 1 -0.001091239 0.000316523 0.000582467 15 1 0.001091183 0.000316645 0.000582464 16 1 -0.000408279 0.000012259 0.000050218 ------------------------------------------------------------------- Cartesian Forces: Max 0.023844115 RMS 0.006767666 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 0.58156 # 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 1.003956 1.216658 -0.192227 2 6 0 1.388734 -0.018072 0.406960 3 6 0 1.131588 -1.199172 -0.182877 4 6 0 -1.131571 -1.199185 -0.182887 5 6 0 -1.388737 -0.018091 0.406953 6 6 0 -1.003971 1.216650 -0.192219 7 1 0 1.270673 2.121224 0.326644 8 1 0 1.571406 -0.007518 1.467447 9 1 0 -1.571419 -0.007548 1.467438 10 1 0 -1.136115 1.291114 -1.259033 11 1 0 -1.270694 2.121205 0.326666 12 1 0 1.136096 1.291107 -1.259042 13 1 0 1.285739 -2.125457 0.336296 14 1 0 1.056897 -1.272116 -1.250589 15 1 0 -1.056867 -1.272125 -1.250599 16 1 0 -1.285715 -2.125474 0.336281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425355 0.000000 3 C 2.419217 1.345001 0.000000 4 C 3.224416 2.845151 2.263159 0.000000 5 C 2.758370 2.777471 2.845152 1.345002 0.000000 6 C 2.007927 2.758367 3.224421 2.419220 1.425355 7 H 1.076384 2.144055 3.362139 4.129832 3.414027 8 H 2.138954 1.076156 2.082558 3.383749 3.144393 9 H 3.299352 3.144396 3.383749 2.082556 1.076157 10 H 2.392389 3.296113 3.535832 2.712876 2.133856 11 H 2.502296 3.414016 4.129830 3.362141 2.144054 12 H 1.077543 2.133854 2.712865 3.535813 3.296107 13 H 3.395360 2.111084 1.072990 2.640250 3.405702 14 H 2.704983 2.104807 1.072804 2.436123 3.209541 15 H 3.400175 3.209535 2.436122 1.072804 2.104808 16 H 4.085555 3.405703 2.640249 1.072990 2.111083 6 7 8 9 10 6 C 0.000000 7 H 2.502294 0.000000 8 H 3.299340 2.433807 0.000000 9 H 2.138953 3.729687 3.142825 0.000000 10 H 1.077543 2.999347 4.055959 3.051173 0.000000 11 H 1.076384 2.541367 3.729662 2.433801 1.794882 12 H 2.392392 1.794883 3.051173 4.055963 2.272211 13 H 4.085557 4.246718 2.418010 3.732074 4.481451 14 H 3.400188 3.748083 3.041652 3.986835 3.373355 15 H 2.704989 4.406808 3.986831 3.041652 2.564478 16 H 3.395362 4.956778 3.732079 2.418007 3.773656 11 12 13 14 15 11 H 0.000000 12 H 2.999361 0.000000 13 H 4.956771 3.773646 0.000000 14 H 4.406818 2.564460 1.816250 0.000000 15 H 3.748090 3.373324 2.955371 2.113764 0.000000 16 H 4.246717 4.481433 2.571454 2.955369 1.816250 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): 4.5268932 3.7598466 2.3785380 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 228.7989587888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.611763863 A.U. after 11 cycles Convg = 0.3611D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.42D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-12 4.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031825514 0.004500297 -0.002947281 2 6 -0.000939334 -0.006306533 0.001615225 3 6 0.027811908 0.001583262 0.000471689 4 6 -0.027812073 0.001583153 0.000471270 5 6 0.000939782 -0.006306484 0.001615542 6 6 0.031825293 0.004500315 -0.002947929 7 1 -0.000547812 -0.000210874 -0.000229124 8 1 0.000412205 -0.000217257 0.000006187 9 1 -0.000412146 -0.000217235 0.000006214 10 1 -0.001207309 0.000339492 0.000421667 11 1 0.000547830 -0.000210843 -0.000229248 12 1 0.001207235 0.000339644 0.000421699 13 1 0.000902599 -0.000036333 0.000022045 14 1 -0.001193032 0.000347822 0.000640045 15 1 0.001192980 0.000347929 0.000640033 16 1 -0.000902613 -0.000036354 0.000021966 ------------------------------------------------------------------- Cartesian Forces: Max 0.031825514 RMS 0.008818618 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 0.87233 # 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 0.980905 1.219701 -0.194107 2 6 0 1.387909 -0.022341 0.408110 3 6 0 1.151408 -1.198121 -0.182438 4 6 0 -1.151391 -1.198134 -0.182449 5 6 0 -1.387912 -0.022361 0.408103 6 6 0 -0.980920 1.219693 -0.194100 7 1 0 1.264988 2.119946 0.325013 8 1 0 1.575255 -0.008906 1.467604 9 1 0 -1.575268 -0.008935 1.467596 10 1 0 -1.145546 1.294031 -1.257431 11 1 0 -1.265008 2.119927 0.325034 12 1 0 1.145526 1.294025 -1.257440 13 1 0 1.295091 -2.126133 0.336367 14 1 0 1.047453 -1.269600 -1.247322 15 1 0 -1.047424 -1.269608 -1.247332 16 1 0 -1.295067 -2.126150 0.336352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439092 0.000000 3 C 2.423855 1.336838 0.000000 4 C 3.223779 2.859946 2.302799 0.000000 5 C 2.741654 2.775821 2.859947 1.336839 0.000000 6 C 1.961825 2.741652 3.223784 2.423857 1.439093 7 H 1.077324 2.147419 3.358567 4.135946 3.410902 8 H 2.150351 1.076014 2.077623 3.401696 3.146917 9 H 3.287069 3.146920 3.401697 2.077622 1.076014 10 H 2.378650 3.305337 3.555619 2.714131 2.136734 11 H 2.474680 3.410892 4.135945 3.358568 2.147418 12 H 1.078565 2.136733 2.714121 3.555600 3.305331 13 H 3.402165 2.107060 1.072852 2.667513 3.410207 14 H 2.703759 2.100481 1.072331 2.444172 3.197974 15 H 3.379358 3.197969 2.444171 1.072331 2.100482 16 H 4.081196 3.410208 2.667513 1.072852 2.107060 6 7 8 9 10 6 C 0.000000 7 H 2.474678 0.000000 8 H 3.287057 2.435937 0.000000 9 H 2.150351 3.728898 3.150523 0.000000 10 H 1.078565 2.999489 4.065245 3.050927 0.000000 11 H 1.077324 2.529996 3.728873 2.435931 1.789014 12 H 2.378653 1.789014 3.050928 4.065248 2.291072 13 H 4.081198 4.246201 2.416783 3.741813 4.493821 14 H 3.379372 3.742803 3.039531 3.979789 3.373655 15 H 2.703764 4.394154 3.979785 3.039531 2.565536 16 H 3.402166 4.958159 3.741819 2.416780 3.776261 11 12 13 14 15 11 H 0.000000 12 H 2.999502 0.000000 13 H 4.958151 3.776251 0.000000 14 H 4.394164 2.565520 1.817428 0.000000 15 H 3.742810 3.373625 2.954507 2.094876 0.000000 16 H 4.246199 4.493803 2.590158 2.954505 1.817428 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): 4.5216585 3.7601933 2.3773957 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 228.7809460236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.617346322 A.U. after 11 cycles Convg = 0.3445D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-09 9.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.41 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 -0.036579949 0.004472404 -0.003077299 2 6 -0.001570525 -0.005623647 0.002081227 3 6 0.031051203 0.000922316 0.000095000 4 6 -0.031051312 0.000922140 0.000094585 5 6 0.001570900 -0.005623589 0.002081475 6 6 0.036579741 0.004472513 -0.003077919 7 1 -0.000967665 -0.000230696 -0.000216126 8 1 0.000569497 -0.000131027 0.000008107 9 1 -0.000569458 -0.000131002 0.000008124 10 1 -0.000998761 0.000361498 0.000499918 11 1 0.000967695 -0.000230664 -0.000216227 12 1 0.000998686 0.000361623 0.000499942 13 1 0.001534916 -0.000077155 -0.000044317 14 1 -0.001041757 0.000306189 0.000653955 15 1 0.001041708 0.000306280 0.000653946 16 1 -0.001534918 -0.000077182 -0.000044390 ------------------------------------------------------------------- Cartesian Forces: Max 0.036579949 RMS 0.009953539 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 1.16309 # 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 0.957554 1.222305 -0.195846 2 6 0 1.386744 -0.025596 0.409418 3 6 0 1.171029 -1.197636 -0.182331 4 6 0 -1.171012 -1.197650 -0.182342 5 6 0 -1.386747 -0.025615 0.409411 6 6 0 -0.957568 1.222297 -0.195839 7 1 0 1.256528 2.118576 0.323685 8 1 0 1.579862 -0.009380 1.467704 9 1 0 -1.579875 -0.009409 1.467696 10 1 0 -1.152029 1.296741 -1.255109 11 1 0 -1.256548 2.118558 0.323705 12 1 0 1.152008 1.296736 -1.255118 13 1 0 1.308625 -2.126872 0.335822 14 1 0 1.040478 -1.267744 -1.244004 15 1 0 -1.040449 -1.267752 -1.244014 16 1 0 -1.308601 -2.126889 0.335806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451828 0.000000 3 C 2.429377 1.330556 0.000000 4 C 3.222911 2.875066 2.342041 0.000000 5 C 2.723855 2.773491 2.875067 1.330556 0.000000 6 C 1.915122 2.723853 3.222916 2.429379 1.451829 7 H 1.078239 2.149833 3.355686 4.140817 3.404674 8 H 2.161415 1.075884 2.074057 3.420810 3.149765 9 H 3.274604 3.149768 3.420810 2.074056 1.075884 10 H 2.361761 3.311282 3.573425 2.715359 2.138772 11 H 2.444473 3.404664 4.140815 3.355687 2.149832 12 H 1.079541 2.138771 2.715350 3.573406 3.311276 13 H 3.409239 2.104015 1.072797 2.698248 3.418439 14 H 2.702935 2.096816 1.071965 2.454125 3.188744 15 H 3.360216 3.188739 2.454124 1.071965 2.096816 16 H 4.078629 3.418441 2.698248 1.072797 2.104015 6 7 8 9 10 6 C 0.000000 7 H 2.444472 0.000000 8 H 3.274593 2.437523 0.000000 9 H 2.161415 3.725890 3.159737 0.000000 10 H 1.079541 2.994853 4.072209 3.050040 0.000000 11 H 1.078239 2.513076 3.725866 2.437518 1.782964 12 H 2.361763 1.782965 3.050041 4.072212 2.304037 13 H 4.078631 4.245785 2.416299 3.756091 4.506329 14 H 3.360230 3.737846 3.037726 3.975295 3.373988 15 H 2.702939 4.381894 3.975292 3.037725 2.566943 16 H 3.409240 4.960243 3.756096 2.416297 3.778461 11 12 13 14 15 11 H 0.000000 12 H 2.994865 0.000000 13 H 4.960235 3.778453 0.000000 14 H 4.381904 2.566928 1.818200 0.000000 15 H 3.737852 3.373958 2.958398 2.080927 0.000000 16 H 4.245784 4.506311 2.617226 2.958395 1.818200 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): 4.5160620 3.7603149 2.3760745 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 228.7696942100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.623385835 A.U. after 11 cycles Convg = 0.2972D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.57D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 2.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038435125 0.003867505 -0.002890615 2 6 -0.002234984 -0.004353578 0.002324586 3 6 0.032157607 0.000253314 -0.000314398 4 6 -0.032157672 0.000253098 -0.000314799 5 6 0.002235288 -0.004353511 0.002324780 6 6 0.038434934 0.003867679 -0.002891182 7 1 -0.001385694 -0.000235295 -0.000174188 8 1 0.000687175 0.000003200 -0.000003749 9 1 -0.000687149 0.000003225 -0.000003739 10 1 -0.000627189 0.000350225 0.000556755 11 1 0.001385723 -0.000235262 -0.000174273 12 1 0.000627124 0.000350325 0.000556774 13 1 0.002206290 -0.000096490 -0.000125443 14 1 -0.000744805 0.000211008 0.000627506 15 1 0.000744761 0.000211081 0.000627496 16 1 -0.002206285 -0.000096523 -0.000125511 ------------------------------------------------------------------- Cartesian Forces: Max 0.038435125 RMS 0.010354925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 1.45384 # 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 0.934210 1.224385 -0.197394 2 6 0 1.385209 -0.027926 0.410795 3 6 0 1.190537 -1.197553 -0.182492 4 6 0 -1.190519 -1.197567 -0.182503 5 6 0 -1.385212 -0.027945 0.410789 6 6 0 -0.934225 1.224377 -0.197388 7 1 0 1.245435 2.117153 0.322714 8 1 0 1.585085 -0.008825 1.467669 9 1 0 -1.585097 -0.008854 1.467661 10 1 0 -1.155476 1.299232 -1.252258 11 1 0 -1.245455 2.117135 0.322734 12 1 0 1.155456 1.299228 -1.252267 13 1 0 1.326690 -2.127563 0.334677 14 1 0 1.036041 -1.266690 -1.240750 15 1 0 -1.036013 -1.266697 -1.240760 16 1 0 -1.326666 -2.127581 0.334661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463413 0.000000 3 C 2.435510 1.325864 0.000000 4 C 3.221886 2.890405 2.381056 0.000000 5 C 2.705169 2.770422 2.890406 1.325864 0.000000 6 C 1.868435 2.705166 3.221891 2.435512 1.463414 7 H 1.079077 2.151431 3.353434 4.144452 3.395513 8 H 2.171838 1.075777 2.071660 3.440952 3.152780 9 H 3.261931 3.152784 3.440953 2.071659 1.075777 10 H 2.342036 3.313938 3.589166 2.716544 2.140071 11 H 2.412152 3.395503 4.144450 3.353435 2.151430 12 H 1.080420 2.140070 2.716535 3.589147 3.313931 13 H 3.416533 2.101831 1.072810 2.732895 3.430540 14 H 2.702668 2.093814 1.071708 2.466219 3.181908 15 H 3.343034 3.181903 2.466219 1.071708 2.093814 16 H 4.078029 3.430541 2.732894 1.072810 2.101831 6 7 8 9 10 6 C 0.000000 7 H 2.412151 0.000000 8 H 3.261920 2.438455 0.000000 9 H 2.171838 3.720580 3.170181 0.000000 10 H 1.080420 2.985617 4.076726 3.048545 0.000000 11 H 1.079077 2.490891 3.720556 2.438450 1.776981 12 H 2.342037 1.776981 3.048546 4.076728 2.310932 13 H 4.078031 4.245510 2.416504 3.775061 4.519120 14 H 3.343047 3.733451 3.036315 3.973412 3.374439 15 H 2.702671 4.370342 3.973409 3.036315 2.568734 16 H 3.416534 4.963226 3.775066 2.416502 3.780300 11 12 13 14 15 11 H 0.000000 12 H 2.985628 0.000000 13 H 4.963218 3.780292 0.000000 14 H 4.370352 2.568720 1.818667 0.000000 15 H 3.733456 3.374409 2.967399 2.072054 0.000000 16 H 4.245509 4.519102 2.653356 2.967396 1.818667 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): 4.5107747 3.7597042 2.3745303 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 228.7699356771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.629527452 A.U. after 11 cycles Convg = 0.2399D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.74D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.19 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 -0.037868428 0.002932094 -0.002493590 2 6 -0.002839526 -0.002981759 0.002330910 3 6 0.031882797 -0.000195703 -0.000639789 4 6 -0.031882828 -0.000195940 -0.000640168 5 6 0.002839764 -0.002981685 0.002331057 6 6 0.037868257 0.002932310 -0.002494087 7 1 -0.001704715 -0.000231223 -0.000118406 8 1 0.000755228 0.000152406 -0.000028750 9 1 -0.000755210 0.000152429 -0.000028745 10 1 -0.000220850 0.000319306 0.000576463 11 1 0.001704738 -0.000231191 -0.000118476 12 1 0.000220799 0.000319383 0.000576479 13 1 0.002829541 -0.000081425 -0.000201888 14 1 -0.000397105 0.000086203 0.000575477 15 1 0.000397067 0.000086260 0.000575465 16 1 -0.002829530 -0.000081464 -0.000201952 ------------------------------------------------------------------- Cartesian Forces: Max 0.037868428 RMS 0.010207797 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= -0.0017701930 Current lowest Hessian eigenvalue = 0.0005925483 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 1.74460 # 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 0.911234 1.225890 -0.198717 2 6 0 1.383300 -0.029465 0.412165 3 6 0 1.210101 -1.197695 -0.182859 4 6 0 -1.210084 -1.197709 -0.182870 5 6 0 -1.383302 -0.029484 0.412159 6 6 0 -0.911249 1.225883 -0.198711 7 1 0 1.232207 2.115662 0.322122 8 1 0 1.590786 -0.007196 1.467425 9 1 0 -1.590798 -0.007225 1.467417 10 1 0 -1.156122 1.301498 -1.249070 11 1 0 -1.232227 2.115645 0.322141 12 1 0 1.156102 1.301493 -1.249078 13 1 0 1.349514 -2.128023 0.332998 14 1 0 1.034096 -1.266545 -1.237616 15 1 0 -1.034068 -1.266551 -1.237626 16 1 0 -1.349490 -2.128041 0.332981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473750 0.000000 3 C 2.441995 1.322426 0.000000 4 C 3.220881 2.905941 2.420185 0.000000 5 C 2.685895 2.766602 2.905943 1.322426 0.000000 6 C 1.822484 2.685893 3.220886 2.441997 1.473751 7 H 1.079810 2.152326 3.351691 4.147074 3.383881 8 H 2.181358 1.075696 2.070180 3.462032 3.155834 9 H 3.249114 3.155837 3.462032 2.070179 1.075696 10 H 2.320113 3.313582 3.603024 2.717669 2.140748 11 H 2.378525 3.383870 4.147072 3.351691 2.152326 12 H 1.081172 2.140747 2.717661 3.603005 3.313575 13 H 3.423966 2.100322 1.072872 2.771849 3.446508 14 H 2.703080 2.091431 1.071555 2.480639 3.177403 15 H 3.328032 3.177398 2.480639 1.071555 2.091432 16 H 4.079514 3.446509 2.771848 1.072872 2.100322 6 7 8 9 10 6 C 0.000000 7 H 2.378524 0.000000 8 H 3.249104 2.438612 0.000000 9 H 2.181359 3.713180 3.181584 0.000000 10 H 1.081172 2.972478 4.078913 3.046473 0.000000 11 H 1.079810 2.464433 3.713156 2.438607 1.771252 12 H 2.320114 1.771252 3.046475 4.078915 2.312224 13 H 4.079516 4.245320 2.417239 3.798701 4.532413 14 H 3.328045 3.729793 3.035311 3.974061 3.375208 15 H 2.703082 4.359838 3.974058 3.035310 2.570973 16 H 3.423967 4.967322 3.798706 2.417237 3.781800 11 12 13 14 15 11 H 0.000000 12 H 2.972488 0.000000 13 H 4.967315 3.781792 0.000000 14 H 4.359847 2.570960 1.818917 0.000000 15 H 3.729798 3.375178 2.981687 2.068164 0.000000 16 H 4.245319 4.532395 2.699004 2.981683 1.818917 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): 4.5064404 3.7575664 2.3725958 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 228.7828310055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.635510561 A.U. after 11 cycles Convg = 0.1990D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.39D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-12 4.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.25 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 -0.035318528 0.001877691 -0.001989735 2 6 -0.003291028 -0.001773938 0.002150164 3 6 0.030777150 -0.000369209 -0.000847482 4 6 -0.030777158 -0.000369457 -0.000847836 5 6 0.003291208 -0.001773858 0.002150269 6 6 0.035318380 0.001877927 -0.001990151 7 1 -0.001861134 -0.000227146 -0.000060974 8 1 0.000775720 0.000289980 -0.000061939 9 1 -0.000775706 0.000290001 -0.000061937 10 1 0.000124610 0.000276060 0.000559590 11 1 0.001861150 -0.000227116 -0.000061031 12 1 -0.000124647 0.000276116 0.000559603 13 1 0.003344065 -0.000026627 -0.000261559 14 1 -0.000059318 -0.000046897 0.000512326 15 1 0.000059286 -0.000046855 0.000512311 16 1 -0.003344050 -0.000026671 -0.000261620 ------------------------------------------------------------------- Cartesian Forces: Max 0.035318528 RMS 0.009655963 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 = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 2.03536 # 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 0.889049 1.226798 -0.199795 2 6 0 1.381044 -0.030355 0.413470 3 6 0 1.229985 -1.197902 -0.183380 4 6 0 -1.229968 -1.197916 -0.183391 5 6 0 -1.381046 -0.030374 0.413463 6 6 0 -0.889064 1.226791 -0.199789 7 1 0 1.217600 2.114045 0.321908 8 1 0 1.596858 -0.004505 1.466915 9 1 0 -1.596870 -0.004534 1.466907 10 1 0 -1.154454 1.303512 -1.245709 11 1 0 -1.217620 2.114027 0.321927 12 1 0 1.154433 1.303508 -1.245717 13 1 0 1.377312 -2.128008 0.330870 14 1 0 1.034582 -1.267392 -1.234613 15 1 0 -1.034555 -1.267398 -1.234623 16 1 0 -1.377287 -2.128026 0.330852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482764 0.000000 3 C 2.448608 1.319929 0.000000 4 C 3.220209 2.921784 2.459953 0.000000 5 C 2.666440 2.762090 2.921785 1.319929 0.000000 6 C 1.778114 2.666439 3.220214 2.448609 1.482764 7 H 1.080428 2.152568 3.350292 4.149096 3.370442 8 H 2.189755 1.075636 2.069364 3.484062 3.158852 9 H 3.236336 3.158856 3.484062 2.069363 1.075636 10 H 2.296895 3.310714 3.615407 2.718706 2.140899 11 H 2.344658 3.370432 4.149094 3.350293 2.152567 12 H 1.081788 2.140898 2.718698 3.615387 3.310707 13 H 3.431433 2.099282 1.072966 2.815571 3.466328 14 H 2.704258 2.089610 1.071495 2.497615 3.175158 15 H 3.315439 3.175153 2.497615 1.071495 2.089610 16 H 4.083224 3.466330 2.815570 1.072966 2.099281 6 7 8 9 10 6 C 0.000000 7 H 2.344658 0.000000 8 H 3.236326 2.437854 0.000000 9 H 2.189755 3.704138 3.193729 0.000000 10 H 1.081788 2.956522 4.079088 3.043847 0.000000 11 H 1.080428 2.435219 3.704115 2.437850 1.765900 12 H 2.296896 1.765901 3.043848 4.079090 2.308887 13 H 4.083226 4.245068 2.418277 3.826942 4.546512 14 H 3.315452 3.726978 3.034682 3.977130 3.376618 15 H 2.704260 4.350763 3.977127 3.034681 2.573728 16 H 3.431434 4.972794 3.826947 2.418276 3.782943 11 12 13 14 15 11 H 0.000000 12 H 2.956532 0.000000 13 H 4.972787 3.782936 0.000000 14 H 4.350773 2.573716 1.819028 0.000000 15 H 3.726982 3.376588 3.001419 2.069137 0.000000 16 H 4.245067 4.546494 2.754599 3.001415 1.819028 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): 4.5036168 3.7527544 2.3699458 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 228.8036350527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.641139055 A.U. after 11 cycles Convg = 0.1918D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.42 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 -0.031160625 0.000860696 -0.001461856 2 6 -0.003504129 -0.000837695 0.001855573 3 6 0.029189011 -0.000310076 -0.000947971 4 6 -0.029189005 -0.000310328 -0.000948299 5 6 0.003504261 -0.000837612 0.001855639 6 6 0.031160501 0.000860934 -0.001462186 7 1 -0.001831795 -0.000227346 -0.000009808 8 1 0.000755793 0.000397776 -0.000096060 9 1 -0.000755782 0.000397793 -0.000096061 10 1 0.000355311 0.000223091 0.000512875 11 1 0.001831805 -0.000227319 -0.000009852 12 1 -0.000355336 0.000223129 0.000512886 13 1 0.003712848 0.000065460 -0.000299637 14 1 0.000239578 -0.000171972 0.000447233 15 1 -0.000239604 -0.000171943 0.000447216 16 1 -0.003712831 0.000065412 -0.000299692 ------------------------------------------------------------------- Cartesian Forces: Max 0.031160625 RMS 0.008808207 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 2.32611 # 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 0.868191 1.227105 -0.200621 2 6 0 1.378521 -0.030729 0.414677 3 6 0 1.250541 -1.198039 -0.184024 4 6 0 -1.250524 -1.198053 -0.184036 5 6 0 -1.378523 -0.030748 0.414671 6 6 0 -0.868206 1.227097 -0.200616 7 1 0 1.202556 2.112214 0.322056 8 1 0 1.603223 -0.000807 1.466111 9 1 0 -1.603234 -0.000835 1.466103 10 1 0 -1.151136 1.305214 -1.242318 11 1 0 -1.202576 2.112197 0.322075 12 1 0 1.151115 1.305210 -1.242326 13 1 0 1.410349 -2.127228 0.328385 14 1 0 1.037524 -1.269300 -1.231732 15 1 0 -1.037497 -1.269306 -1.231742 16 1 0 -1.410325 -2.127247 0.328368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490361 0.000000 3 C 2.455156 1.318118 0.000000 4 C 3.220344 2.938193 2.501065 0.000000 5 C 2.647358 2.757044 2.938194 1.318118 0.000000 6 C 1.736396 2.647356 3.220349 2.455157 1.490361 7 H 1.080931 2.152150 3.349059 4.151097 3.356015 8 H 2.196823 1.075592 2.068985 3.507172 3.161840 9 H 3.223933 3.161843 3.507172 2.068984 1.075592 10 H 2.273525 3.305986 3.626888 2.719593 2.140587 11 H 2.311855 3.356005 4.151095 3.349060 2.152149 12 H 1.082265 2.140586 2.719586 3.626869 3.305979 13 H 3.438798 2.098515 1.073077 2.864644 3.490055 14 H 2.706270 2.088301 1.071516 2.517521 3.175207 15 H 3.305589 3.175203 2.517521 1.071516 2.088301 16 H 4.089393 3.490057 2.864643 1.073077 2.098515 6 7 8 9 10 6 C 0.000000 7 H 2.311855 0.000000 8 H 3.223923 2.436032 0.000000 9 H 2.196824 3.694087 3.206457 0.000000 10 H 1.082265 2.939113 4.077716 3.040675 0.000000 11 H 1.080931 2.405132 3.694064 2.436028 1.761021 12 H 2.273525 1.761021 3.040677 4.077718 2.302251 13 H 4.089395 4.244537 2.419357 3.859746 4.561796 14 H 3.305602 3.725068 3.034378 3.982578 3.379123 15 H 2.706272 4.343594 3.982575 3.034378 2.577048 16 H 3.438799 4.979982 3.859751 2.419356 3.783652 11 12 13 14 15 11 H 0.000000 12 H 2.939122 0.000000 13 H 4.979974 3.783645 0.000000 14 H 4.343603 2.577037 1.819068 0.000000 15 H 3.725072 3.379093 3.026876 2.075021 0.000000 16 H 4.244536 4.561778 2.820674 3.026871 1.819068 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): 4.5027616 3.7436947 2.3660663 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 228.8197012001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.646266942 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.41D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-12 4.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.58D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025778698 -0.000009987 -0.000971387 2 6 -0.003405349 -0.000198057 0.001519146 3 6 0.027316216 -0.000098055 -0.000965055 4 6 -0.027316201 -0.000098305 -0.000965358 5 6 0.003405440 -0.000197976 0.001519178 6 6 0.025778597 -0.000009764 -0.000971631 7 1 -0.001630573 -0.000229681 0.000030256 8 1 0.000703876 0.000464696 -0.000123285 9 1 -0.000703865 0.000464709 -0.000123288 10 1 0.000454579 0.000161528 0.000443400 11 1 0.001630579 -0.000229658 0.000030225 12 1 -0.000454595 0.000161550 0.000443407 13 1 0.003913638 0.000186307 -0.000316712 14 1 0.000491695 -0.000276792 0.000383942 15 1 -0.000491715 -0.000276775 0.000383923 16 1 -0.003913621 0.000186258 -0.000316761 ------------------------------------------------------------------- Cartesian Forces: Max 0.027316216 RMS 0.007762969 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 2.61682 # 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 0.849366 1.226822 -0.201199 2 6 0 1.375894 -0.030713 0.415780 3 6 0 1.272168 -1.197993 -0.184774 4 6 0 -1.272151 -1.198007 -0.184786 5 6 0 -1.375897 -0.030732 0.415774 6 6 0 -0.849381 1.226815 -0.201194 7 1 0 1.188161 2.110102 0.322535 8 1 0 1.609808 0.003789 1.465029 9 1 0 -1.609820 0.003760 1.465021 10 1 0 -1.146955 1.306491 -1.239046 11 1 0 -1.188181 2.110085 0.322554 12 1 0 1.146933 1.306487 -1.239054 13 1 0 1.448869 -2.125355 0.325643 14 1 0 1.043110 -1.272320 -1.228973 15 1 0 -1.043083 -1.272326 -1.228983 16 1 0 -1.448844 -2.125374 0.325625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496426 0.000000 3 C 2.461455 1.316802 0.000000 4 C 3.221940 2.955571 2.544319 0.000000 5 C 2.629428 2.751791 2.955572 1.316802 0.000000 6 C 1.698747 2.629426 3.221945 2.461456 1.496426 7 H 1.081325 2.151052 3.347822 4.153805 3.341595 8 H 2.202362 1.075560 2.068848 3.531556 3.164895 9 H 3.212439 3.164898 3.531556 2.068847 1.075560 10 H 2.251393 3.300202 3.638143 2.720229 2.139862 11 H 2.281681 3.341585 4.153803 3.347823 2.151052 12 H 1.082606 2.139861 2.720222 3.638123 3.300194 13 H 3.445875 2.097850 1.073196 2.919667 3.517793 14 H 2.709163 2.087474 1.071607 2.540921 3.177786 15 H 3.299006 3.177782 2.540922 1.071607 2.087474 16 H 4.098357 3.517795 2.919666 1.073196 2.097850 6 7 8 9 10 6 C 0.000000 7 H 2.281681 0.000000 8 H 3.212429 2.433030 0.000000 9 H 2.202363 3.683836 3.219628 0.000000 10 H 1.082606 2.921831 4.075389 3.036994 0.000000 11 H 1.081325 2.376343 3.683813 2.433026 1.756718 12 H 2.251393 1.756718 3.036996 4.075390 2.293888 13 H 4.098359 4.243474 2.420197 3.897036 4.578659 14 H 3.299019 3.724110 3.034344 3.990491 3.383305 15 H 2.709165 4.338949 3.990488 3.034344 2.580928 16 H 3.445876 4.989295 3.897041 2.420196 3.783785 11 12 13 14 15 11 H 0.000000 12 H 2.921840 0.000000 13 H 4.989288 3.783779 0.000000 14 H 4.338959 2.580916 1.819104 0.000000 15 H 3.724114 3.383275 3.058487 2.086193 0.000000 16 H 4.243474 4.578641 2.897713 3.058482 1.819104 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): 4.5042215 3.7283704 2.3602439 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 228.8088094744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.650802114 A.U. after 11 cycles Convg = 0.2149D-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= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-07 1.22D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 6.99D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019691354 -0.000662862 -0.000563126 2 6 -0.002943381 0.000157831 0.001201129 3 6 0.025263645 0.000182617 -0.000920738 4 6 -0.025263627 0.000182373 -0.000921017 5 6 0.002943440 0.000157903 0.001201131 6 6 0.019691273 -0.000662666 -0.000563286 7 1 -0.001303777 -0.000227372 0.000055651 8 1 0.000628703 0.000485123 -0.000136267 9 1 -0.000628693 0.000485131 -0.000136270 10 1 0.000436129 0.000094035 0.000357847 11 1 0.001303782 -0.000227354 0.000055633 12 1 -0.000436140 0.000094044 0.000357851 13 1 0.003932724 0.000321830 -0.000316564 14 1 0.000699417 -0.000351210 0.000322327 15 1 -0.000699432 -0.000351203 0.000322306 16 1 -0.003932708 0.000321780 -0.000316606 ------------------------------------------------------------------- Cartesian Forces: Max 0.025263645 RMS 0.006636030 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.90744 # 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 0.833435 1.225993 -0.201548 2 6 0 1.373466 -0.030438 0.416793 3 6 0 1.295188 -1.197669 -0.185619 4 6 0 -1.295170 -1.197684 -0.185631 5 6 0 -1.373468 -0.030456 0.416787 6 6 0 -0.833450 1.225985 -0.201543 7 1 0 1.175571 2.107707 0.323266 8 1 0 1.616512 0.009059 1.463761 9 1 0 -1.616524 0.009031 1.463753 10 1 0 -1.142760 1.307184 -1.236067 11 1 0 -1.175591 2.107690 0.323284 12 1 0 1.142738 1.307180 -1.236075 13 1 0 1.492740 -2.122074 0.322759 14 1 0 1.051696 -1.276424 -1.226379 15 1 0 -1.051669 -1.276429 -1.226389 16 1 0 -1.492715 -2.122093 0.322741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500865 0.000000 3 C 2.467308 1.315849 0.000000 4 C 3.225743 2.974390 2.590358 0.000000 5 C 2.613699 2.746934 2.974391 1.315849 0.000000 6 C 1.666884 2.613698 3.225749 2.467309 1.500866 7 H 1.081623 2.149319 3.346459 4.158022 3.328377 8 H 2.206218 1.075534 2.068791 3.557333 3.168233 9 H 3.202581 3.168236 3.557333 2.068791 1.075534 10 H 2.232077 3.294324 3.649838 2.720479 2.138793 11 H 2.255887 3.328367 4.158020 3.346460 2.149318 12 H 1.082823 2.138792 2.720472 3.649818 3.294316 13 H 3.452409 2.097143 1.073312 2.980839 3.549486 14 H 2.712933 2.087111 1.071761 2.568489 3.183371 15 H 3.296366 3.183366 2.568490 1.071761 2.087111 16 H 4.110418 3.549488 2.980838 1.073312 2.097143 6 7 8 9 10 6 C 0.000000 7 H 2.255886 0.000000 8 H 3.202572 2.428886 0.000000 9 H 2.206218 3.674364 3.233036 0.000000 10 H 1.082823 2.906375 4.072811 3.032934 0.000000 11 H 1.081623 2.351162 3.674342 2.428882 1.753130 12 H 2.232077 1.753130 3.032936 4.072812 2.285498 13 H 4.110420 4.241655 2.420523 3.938400 4.597348 14 H 3.296379 3.724122 3.034524 4.001075 3.389802 15 H 2.712934 4.337558 4.001073 3.034524 2.585237 16 H 3.452410 5.001096 3.938405 2.420522 3.783159 11 12 13 14 15 11 H 0.000000 12 H 2.906384 0.000000 13 H 5.001089 3.783153 0.000000 14 H 4.337567 2.585226 1.819196 0.000000 15 H 3.724125 3.389772 3.096610 2.103365 0.000000 16 H 4.241655 4.597329 2.985456 3.096604 1.819196 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): 4.5081698 3.7045931 2.3516508 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 228.7399743197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.654721297 A.U. after 11 cycles Convg = 0.2251D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.70 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 -0.013654741 -0.001065458 -0.000266952 2 6 -0.002121039 0.000270232 0.000944436 3 6 0.023095945 0.000457974 -0.000832888 4 6 -0.023095924 0.000457742 -0.000833145 5 6 0.002121074 0.000270290 0.000944412 6 6 0.013654678 -0.001065293 -0.000267038 7 1 -0.000925222 -0.000213441 0.000063415 8 1 0.000540199 0.000459770 -0.000129565 9 1 -0.000540190 0.000459772 -0.000129568 10 1 0.000338902 0.000026605 0.000265073 11 1 0.000925227 -0.000213428 0.000063409 12 1 -0.000338912 0.000026603 0.000265073 13 1 0.003768012 0.000450694 -0.000303734 14 1 0.000866528 -0.000386353 0.000260432 15 1 -0.000866540 -0.000386353 0.000260410 16 1 -0.003767998 0.000450646 -0.000303770 ------------------------------------------------------------------- Cartesian Forces: Max 0.023095945 RMS 0.005569708 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 3.19793 # 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 0.821125 1.224706 -0.201711 2 6 0 1.371692 -0.030050 0.417753 3 6 0 1.319644 -1.197008 -0.186541 4 6 0 -1.319627 -1.197023 -0.186553 5 6 0 -1.371694 -0.030069 0.417747 6 6 0 -0.821140 1.224699 -0.201706 7 1 0 1.165737 2.105140 0.324081 8 1 0 1.623165 0.014623 1.462499 9 1 0 -1.623176 0.014595 1.462491 10 1 0 -1.139300 1.307135 -1.233567 11 1 0 -1.165756 2.105124 0.324099 12 1 0 1.139278 1.307132 -1.233575 13 1 0 1.540901 -2.117224 0.319873 14 1 0 1.063664 -1.281385 -1.224070 15 1 0 -1.063637 -1.281391 -1.224081 16 1 0 -1.540876 -2.117244 0.319854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503752 0.000000 3 C 2.472539 1.315170 0.000000 4 C 3.232309 2.995031 2.639271 0.000000 5 C 2.601277 2.743386 2.995032 1.315170 0.000000 6 C 1.642265 2.601276 3.232314 2.472540 1.503753 7 H 1.081841 2.147144 3.344938 4.164380 3.317597 8 H 2.208430 1.075513 2.068697 3.584339 3.172174 9 H 3.195081 3.172177 3.584338 2.068697 1.075513 10 H 2.216932 3.289378 3.662432 2.720214 2.137513 11 H 2.235914 3.317587 4.164378 3.344939 2.147144 12 H 1.082940 2.137512 2.720208 3.662412 3.289370 13 H 3.458124 2.096308 1.073408 3.047270 3.584552 14 H 2.717450 2.087177 1.071967 2.600699 3.192542 15 H 3.298194 3.192538 2.600700 1.071967 2.087177 16 H 4.125495 3.584553 3.047269 1.073408 2.096308 6 7 8 9 10 6 C 0.000000 7 H 2.235913 0.000000 8 H 3.195072 2.423943 0.000000 9 H 2.208430 3.666660 3.246341 0.000000 10 H 1.082940 2.894179 4.070697 3.028783 0.000000 11 H 1.081841 2.331493 3.666637 2.423939 1.750374 12 H 2.216933 1.750374 3.028786 4.070698 2.278578 13 H 4.125497 4.239000 2.420152 3.982664 4.617672 14 H 3.298207 3.725016 3.034853 4.014510 3.399055 15 H 2.717451 4.339989 4.014507 3.034853 2.589649 16 H 3.458124 5.015406 3.982669 2.420151 3.781634 11 12 13 14 15 11 H 0.000000 12 H 2.894188 0.000000 13 H 5.015399 3.781628 0.000000 14 H 4.339998 2.589638 1.819380 0.000000 15 H 3.725019 3.399025 3.141023 2.127301 0.000000 16 H 4.239000 4.617653 3.081777 3.141017 1.819380 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): 4.5144853 3.6708870 2.3396522 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 228.5821598061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.658075016 A.U. after 10 cycles Convg = 0.9787D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 3.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.40D-08. Inverted reduced A of dimension 312 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 -0.008549071 -0.001241009 -0.000090891 2 6 -0.001046162 0.000215499 0.000767212 3 6 0.020880280 0.000678194 -0.000720572 4 6 -0.020880259 0.000677977 -0.000720810 5 6 0.001046180 0.000215537 0.000767171 6 6 0.008549023 -0.001240873 -0.000090917 7 1 -0.000579954 -0.000186355 0.000053002 8 1 0.000449990 0.000399037 -0.000102752 9 1 -0.000449983 0.000399035 -0.000102755 10 1 0.000217655 -0.000032342 0.000177963 11 1 0.000579960 -0.000186346 0.000053006 12 1 -0.000217663 -0.000032353 0.000177959 13 1 0.003443959 0.000544501 -0.000280879 14 1 0.000992397 -0.000377477 0.000197097 15 1 -0.000992405 -0.000377482 0.000197075 16 1 -0.003443948 0.000544457 -0.000280908 ------------------------------------------------------------------- Cartesian Forces: Max 0.020880280 RMS 0.004688449 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 3.48835 # 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 0.812518 1.223081 -0.201753 2 6 0 1.371059 -0.029682 0.418709 3 6 0 1.345223 -1.195997 -0.187509 4 6 0 -1.345206 -1.196012 -0.187521 5 6 0 -1.371061 -0.029701 0.418702 6 6 0 -0.812533 1.223074 -0.201747 7 1 0 1.158931 2.102594 0.324734 8 1 0 1.629562 0.020023 1.461496 9 1 0 -1.629573 0.019994 1.461488 10 1 0 -1.136931 1.306272 -1.231661 11 1 0 -1.158951 2.102577 0.324753 12 1 0 1.136909 1.306269 -1.231669 13 1 0 1.591248 -2.110957 0.317121 14 1 0 1.079166 -1.286718 -1.222218 15 1 0 -1.079139 -1.286724 -1.222229 16 1 0 -1.591223 -2.110977 0.317101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505442 0.000000 3 C 2.477078 1.314708 0.000000 4 C 3.241603 3.017604 2.690429 0.000000 5 C 2.592768 2.742120 3.017605 1.314708 0.000000 6 C 1.625052 2.592767 3.241608 2.477079 1.505442 7 H 1.082004 2.144861 3.343321 4.172998 3.310041 8 H 2.209368 1.075500 2.068518 3.612097 3.177047 9 H 3.190235 3.177050 3.612096 2.068518 1.075500 10 H 2.206351 3.286108 3.675962 2.719381 2.136198 11 H 2.222029 3.310031 4.172996 3.343323 2.144860 12 H 1.082995 2.136197 2.719375 3.675942 3.286100 13 H 3.462868 2.095354 1.073466 3.116817 3.621770 14 H 2.722415 2.087578 1.072213 2.637500 3.205671 15 H 3.304370 3.205667 2.637501 1.072213 2.087578 16 H 4.142841 3.621771 3.116815 1.073466 2.095354 6 7 8 9 10 6 C 0.000000 7 H 2.222029 0.000000 8 H 3.190226 2.418847 0.000000 9 H 2.209368 3.661309 3.259135 0.000000 10 H 1.082995 2.885737 4.069523 3.024939 0.000000 11 H 1.082004 2.317883 3.661287 2.418843 1.748431 12 H 2.206351 1.748431 3.024942 4.069523 2.273840 13 H 4.142843 4.235677 2.419119 4.027930 4.638873 14 H 3.304383 3.726507 3.035264 4.030762 3.410979 15 H 2.722416 4.346209 4.030760 3.035264 2.593657 16 H 3.462869 5.031659 4.027935 2.419118 3.779238 11 12 13 14 15 11 H 0.000000 12 H 2.885746 0.000000 13 H 5.031652 3.779233 0.000000 14 H 4.346218 2.593647 1.819660 0.000000 15 H 3.726511 3.410948 3.190600 2.158305 0.000000 16 H 4.235677 4.638854 3.182471 3.190593 1.819660 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): 4.5227479 3.6275786 2.3242287 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 228.3211156462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.660958547 A.U. after 10 cycles Convg = 0.9174D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.71D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004937278 -0.001272592 -0.000012824 2 6 0.000064335 0.000096178 0.000658860 3 6 0.018698145 0.000831887 -0.000606401 4 6 -0.018698124 0.000831687 -0.000606622 5 6 -0.000064329 0.000096195 0.000658808 6 6 0.004937242 -0.001272477 -0.000012805 7 1 -0.000328049 -0.000152373 0.000029158 8 1 0.000368101 0.000322751 -0.000063359 9 1 -0.000368095 0.000322745 -0.000063362 10 1 0.000120010 -0.000076408 0.000108874 11 1 0.000328057 -0.000152367 0.000029170 12 1 -0.000120018 -0.000076425 0.000108867 13 1 0.003021536 0.000580339 -0.000248745 14 1 0.001072733 -0.000329716 0.000134587 15 1 -0.001072738 -0.000329725 0.000134565 16 1 -0.003021527 0.000580300 -0.000248769 ------------------------------------------------------------------- Cartesian Forces: Max 0.018698145 RMS 0.004022524 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 3.77883 # 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 0.806912 1.221204 -0.201742 2 6 0 1.371853 -0.029406 0.419703 3 6 0 1.371474 -1.194654 -0.188493 4 6 0 -1.371457 -1.194669 -0.188506 5 6 0 -1.371856 -0.029424 0.419696 6 6 0 -0.806928 1.221198 -0.201737 7 1 0 1.154615 2.100223 0.324993 8 1 0 1.635549 0.024929 1.460958 9 1 0 -1.635560 0.024900 1.460949 10 1 0 -1.135499 1.304632 -1.230335 11 1 0 -1.154635 2.100206 0.325012 12 1 0 1.135477 1.304628 -1.230344 13 1 0 1.641530 -2.103692 0.314584 14 1 0 1.098030 -1.291816 -1.220970 15 1 0 -1.098003 -1.291822 -1.220982 16 1 0 -1.641504 -2.103713 0.314564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506445 0.000000 3 C 2.480983 1.314422 0.000000 4 C 3.252985 3.041958 2.742931 0.000000 5 C 2.587912 2.743709 3.041959 1.314422 0.000000 6 C 1.613840 2.587911 3.252991 2.480984 1.506446 7 H 1.082137 2.142774 3.341692 4.183424 3.305665 8 H 2.209589 1.075499 2.068286 3.640087 3.183027 9 H 3.187689 3.183030 3.640087 2.068285 1.075499 10 H 2.199529 3.284677 3.690093 2.718013 2.134989 11 H 2.213093 3.305655 4.183422 3.341694 2.142773 12 H 1.083022 2.134988 2.718006 3.690072 3.284668 13 H 3.466715 2.094382 1.073483 3.187085 3.659798 14 H 2.727425 2.088173 1.072484 2.678393 3.222694 15 H 3.314039 3.222690 2.678394 1.072484 2.088173 16 H 4.161297 3.659799 3.187083 1.073483 2.094382 6 7 8 9 10 6 C 0.000000 7 H 2.213093 0.000000 8 H 3.187680 2.414241 0.000000 9 H 2.209589 3.658202 3.271110 0.000000 10 H 1.083022 2.880388 4.069326 3.021720 0.000000 11 H 1.082137 2.309250 3.658180 2.414237 1.747115 12 H 2.199529 1.747115 3.021722 4.069326 2.270977 13 H 4.161300 4.232031 2.417692 4.072392 4.659972 14 H 3.314052 3.728154 3.035701 4.049562 3.424951 15 H 2.727426 4.355491 4.049561 3.035701 2.596742 16 H 3.466716 5.048908 4.072397 2.417691 3.776185 11 12 13 14 15 11 H 0.000000 12 H 2.880398 0.000000 13 H 5.048901 3.776180 0.000000 14 H 4.355500 2.596731 1.820017 0.000000 15 H 3.728158 3.424920 3.243784 2.196034 0.000000 16 H 4.232031 4.659952 3.283034 3.243777 1.820017 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): 4.5325249 3.5767262 2.3060243 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 227.9677957564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.663464094 A.U. after 10 cycles Convg = 0.8465D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002755732 -0.001256470 0.000007543 2 6 0.000988124 -0.000008008 0.000592720 3 6 0.016621204 0.000938289 -0.000507274 4 6 -0.016621183 0.000938109 -0.000507481 5 6 -0.000988125 -0.000008010 0.000592663 6 6 0.002755705 -0.001256368 0.000007593 7 1 -0.000177632 -0.000120470 0.000000780 8 1 0.000297888 0.000250289 -0.000023232 9 1 -0.000297884 0.000250281 -0.000023234 10 1 0.000063519 -0.000105187 0.000061701 11 1 0.000177641 -0.000120466 0.000000799 12 1 -0.000063529 -0.000105209 0.000061692 13 1 0.002576357 0.000560139 -0.000210366 14 1 0.001106653 -0.000258507 0.000078251 15 1 -0.001106657 -0.000258517 0.000078231 16 1 -0.002576350 0.000560104 -0.000210387 ------------------------------------------------------------------- Cartesian Forces: Max 0.016621204 RMS 0.003514329 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.06946 # 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 0.803321 1.219083 -0.201725 2 6 0 1.374070 -0.029223 0.420765 3 6 0 1.398056 -1.192990 -0.189477 4 6 0 -1.398038 -1.193006 -0.189490 5 6 0 -1.374072 -0.029242 0.420759 6 6 0 -0.803336 1.219077 -0.201720 7 1 0 1.151903 2.098069 0.324726 8 1 0 1.641021 0.029237 1.460981 9 1 0 -1.641032 0.029208 1.460973 10 1 0 -1.134601 1.302296 -1.229492 11 1 0 -1.151922 2.098052 0.324745 12 1 0 1.134579 1.302291 -1.229500 13 1 0 1.690260 -2.095878 0.312278 14 1 0 1.119896 -1.296173 -1.220401 15 1 0 -1.119869 -1.296179 -1.220413 16 1 0 -1.690235 -2.095900 0.312257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507155 0.000000 3 C 2.484343 1.314277 0.000000 4 C 3.265625 3.067798 2.796095 0.000000 5 C 2.585893 2.748142 3.067799 1.314277 0.000000 6 C 1.606657 2.585892 3.265631 2.484343 1.507155 7 H 1.082255 2.141017 3.340070 4.194972 3.303819 8 H 2.209540 1.075514 2.068062 3.667944 3.190027 9 H 3.186727 3.190029 3.667944 2.068062 1.075514 10 H 2.195170 3.284771 3.704381 2.716162 2.133932 11 H 2.207427 3.303809 4.194970 3.340071 2.141016 12 H 1.083041 2.133931 2.716155 3.704360 3.284762 13 H 3.469846 2.093516 1.073475 3.256461 3.697687 14 H 2.732112 2.088826 1.072765 2.722759 3.243207 15 H 3.326098 3.243204 2.722760 1.072765 2.088826 16 H 4.179846 3.697687 3.256459 1.073475 2.093516 6 7 8 9 10 6 C 0.000000 7 H 2.207426 0.000000 8 H 3.186719 2.410473 0.000000 9 H 2.209540 3.656737 3.282053 0.000000 10 H 1.083041 2.876969 4.069816 3.019243 0.000000 11 H 1.082255 2.303825 3.656715 2.410469 1.746190 12 H 2.195170 1.746191 3.019245 4.069816 2.269180 13 H 4.179850 4.228377 2.416207 4.114973 4.680223 14 H 3.326111 3.729520 3.036131 4.070519 3.440186 15 H 2.732113 4.366843 4.070518 3.036131 2.598533 16 H 3.469846 5.066288 4.114978 2.416207 3.772725 11 12 13 14 15 11 H 0.000000 12 H 2.876978 0.000000 13 H 5.066282 3.772720 0.000000 14 H 4.366852 2.598521 1.820425 0.000000 15 H 3.729524 3.440155 3.299316 2.239765 0.000000 16 H 4.228378 4.680202 3.380495 3.299309 1.820425 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): 4.5436567 3.5209098 2.2859561 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 227.5484734958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.665657618 A.U. after 10 cycles Convg = 0.7746D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563610 -0.001244049 0.000002490 2 6 0.001608115 -0.000072203 0.000547299 3 6 0.014693882 0.001018533 -0.000427666 4 6 -0.014693861 0.001018374 -0.000427860 5 6 -0.001608120 -0.000072219 0.000547242 6 6 0.001563590 -0.001243954 0.000002563 7 1 -0.000100457 -0.000095906 -0.000024611 8 1 0.000236203 0.000190625 0.000009643 9 1 -0.000236201 0.000190616 0.000009641 10 1 0.000039158 -0.000122687 0.000032071 11 1 0.000100467 -0.000095904 -0.000024587 12 1 -0.000039168 -0.000122712 0.000032060 13 1 0.002163684 0.000507075 -0.000171570 14 1 0.001100795 -0.000181313 0.000032447 15 1 -0.001100797 -0.000181321 0.000032428 16 1 -0.002163680 0.000507045 -0.000171589 ------------------------------------------------------------------- Cartesian Forces: Max 0.014693882 RMS 0.003098096 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 4.36020 # 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 0.800947 1.216681 -0.201730 2 6 0 1.377482 -0.029109 0.421914 3 6 0 1.424769 -1.190998 -0.190455 4 6 0 -1.424752 -1.191014 -0.190469 5 6 0 -1.377484 -0.029127 0.421908 6 6 0 -0.800962 1.216675 -0.201725 7 1 0 1.150055 2.096083 0.323901 8 1 0 1.645838 0.032968 1.461586 9 1 0 -1.645849 0.032939 1.461578 10 1 0 -1.133891 1.299318 -1.229026 11 1 0 -1.150074 2.096067 0.323921 12 1 0 1.133868 1.299312 -1.229034 13 1 0 1.736820 -2.087823 0.310184 14 1 0 1.144381 -1.299477 -1.220522 15 1 0 -1.144354 -1.299483 -1.220534 16 1 0 -1.736794 -2.087846 0.310163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507752 0.000000 3 C 2.487207 1.314237 0.000000 4 C 3.278850 3.094762 2.849521 0.000000 5 C 2.585832 2.754966 3.094763 1.314237 0.000000 6 C 1.601909 2.585831 3.278856 2.487208 1.507753 7 H 1.082364 2.139572 3.338403 4.207043 3.303722 8 H 2.209443 1.075540 2.067899 3.695394 3.197697 9 H 3.186636 3.197699 3.695393 2.067898 1.075540 10 H 2.192205 3.285926 3.718473 2.713845 2.132999 11 H 2.203658 3.303712 4.207041 3.338404 2.139572 12 H 1.083060 2.132998 2.713838 3.718451 3.285917 13 H 3.472414 2.092824 1.073457 3.324222 3.734916 14 H 2.736226 2.089442 1.073044 2.770057 3.266675 15 H 3.339647 3.266672 2.770059 1.073044 2.089442 16 H 4.197864 3.734917 3.324220 1.073457 2.092824 6 7 8 9 10 6 C 0.000000 7 H 2.203658 0.000000 8 H 3.186628 2.407607 0.000000 9 H 2.209443 3.656221 3.291686 0.000000 10 H 1.083060 2.874513 4.070617 3.017476 0.000000 11 H 1.082364 2.300129 3.656198 2.407603 1.745483 12 H 2.192205 1.745484 3.017479 4.070617 2.267759 13 H 4.197868 4.224873 2.414904 4.155212 4.699241 14 H 3.339660 3.730295 3.036540 4.093211 3.456056 15 H 2.736228 4.379436 4.093210 3.036540 2.598836 16 H 3.472415 5.083242 4.155217 2.414903 3.769014 11 12 13 14 15 11 H 0.000000 12 H 2.874522 0.000000 13 H 5.083235 3.769009 0.000000 14 H 4.379445 2.598824 1.820861 0.000000 15 H 3.730299 3.456025 3.356447 2.288735 0.000000 16 H 4.224873 4.699220 3.473614 3.356440 1.820861 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): 4.5562232 3.4623279 2.2648632 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 227.0907344403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.667583980 A.U. after 10 cycles Convg = 0.7033D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930983 -0.001237488 -0.000013645 2 6 0.001920822 -0.000108218 0.000513260 3 6 0.012938595 0.001080548 -0.000364671 4 6 -0.012938575 0.001080409 -0.000364855 5 6 -0.001920830 -0.000108244 0.000513206 6 6 0.000930968 -0.001237397 -0.000013553 7 1 -0.000063697 -0.000079048 -0.000043933 8 1 0.000178040 0.000143201 0.000033745 9 1 -0.000178040 0.000143191 0.000033743 10 1 0.000031098 -0.000133151 0.000013753 11 1 0.000063707 -0.000079046 -0.000043906 12 1 -0.000031109 -0.000133179 0.000013740 13 1 0.001807475 0.000444226 -0.000136735 14 1 0.001066699 -0.000109999 -0.000001688 15 1 -0.001066699 -0.000110007 -0.000001707 16 1 -0.001807471 0.000444200 -0.000136754 ------------------------------------------------------------------- Cartesian Forces: Max 0.012938595 RMS 0.002736998 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 4.65099 # 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 0.799293 1.213970 -0.201781 2 6 0 1.381759 -0.029048 0.423169 3 6 0 1.451510 -1.188660 -0.191431 4 6 0 -1.451493 -1.188677 -0.191445 5 6 0 -1.381762 -0.029067 0.423162 6 6 0 -0.799308 1.213964 -0.201776 7 1 0 1.148633 2.094190 0.322538 8 1 0 1.649761 0.036148 1.462776 9 1 0 -1.649772 0.036119 1.462767 10 1 0 -1.133185 1.295717 -1.228860 11 1 0 -1.148651 2.094173 0.322558 12 1 0 1.133163 1.295711 -1.228869 13 1 0 1.781118 -2.079678 0.308284 14 1 0 1.171187 -1.301578 -1.221318 15 1 0 -1.171160 -1.301584 -1.221330 16 1 0 -1.781092 -2.079702 0.308262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508284 0.000000 3 C 2.489604 1.314268 0.000000 4 C 3.292241 3.122468 2.903003 0.000000 5 C 2.587023 2.763521 3.122469 1.314268 0.000000 6 C 1.598600 2.587023 3.292247 2.489605 1.508285 7 H 1.082468 2.138367 3.336616 4.219247 3.304730 8 H 2.209368 1.075573 2.067815 3.722152 3.205492 9 H 3.186843 3.205494 3.722151 2.067815 1.075573 10 H 2.189987 3.287727 3.732164 2.711044 2.132139 11 H 2.200949 3.304719 4.219244 3.336617 2.138366 12 H 1.083079 2.132139 2.711038 3.732141 3.287717 13 H 3.474517 2.092313 1.073438 3.390190 3.771209 14 H 2.739660 2.089978 1.073312 2.819899 3.292589 15 H 3.354128 3.292586 2.819901 1.073312 2.089978 16 H 4.215068 3.771209 3.390187 1.073438 2.092312 6 7 8 9 10 6 C 0.000000 7 H 2.200949 0.000000 8 H 3.186835 2.405578 0.000000 9 H 2.209368 3.656070 3.299533 0.000000 10 H 1.083079 2.872470 4.071389 3.016340 0.000000 11 H 1.082468 2.297284 3.656046 2.405574 1.744898 12 H 2.189988 1.744898 3.016343 4.071388 2.266348 13 H 4.215072 4.221542 2.413883 4.192904 4.716913 14 H 3.354141 3.730313 3.036923 4.117227 3.472194 15 H 2.739662 4.392749 4.117226 3.036923 2.597590 16 H 3.474517 5.099496 4.192908 2.413882 3.765101 11 12 13 14 15 11 H 0.000000 12 H 2.872480 0.000000 13 H 5.099489 3.765095 0.000000 14 H 4.392758 2.597578 1.821301 0.000000 15 H 3.730317 3.472161 3.414834 2.342347 0.000000 16 H 4.221542 4.716892 3.562210 3.414827 1.821301 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): 4.5703435 3.4025858 2.2433814 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 226.6163018433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.669276985 A.U. after 10 cycles Convg = 0.5421D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584709 -0.001220740 -0.000036935 2 6 0.001984344 -0.000135209 0.000487269 3 6 0.011363635 0.001124200 -0.000313470 4 6 -0.011363616 0.001124079 -0.000313647 5 6 -0.001984354 -0.000135241 0.000487219 6 6 0.000584698 -0.001220651 -0.000036827 7 1 -0.000045412 -0.000067812 -0.000057310 8 1 0.000119792 0.000104077 0.000050742 9 1 -0.000119793 0.000104066 0.000050740 10 1 0.000028512 -0.000139043 0.000002138 11 1 0.000045424 -0.000067811 -0.000057278 12 1 -0.000028524 -0.000139073 0.000002124 13 1 0.001509784 0.000384106 -0.000107048 14 1 0.001016479 -0.000049513 -0.000025316 15 1 -0.001016478 -0.000049519 -0.000025334 16 1 -0.001509781 0.000384084 -0.000107067 ------------------------------------------------------------------- Cartesian Forces: Max 0.011363635 RMS 0.002415689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 4.94180 # 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 0.798079 1.210951 -0.201906 2 6 0 1.386543 -0.029049 0.424550 3 6 0 1.478231 -1.185964 -0.192409 4 6 0 -1.478213 -1.185980 -0.192423 5 6 0 -1.386545 -0.029068 0.424543 6 6 0 -0.798095 1.210945 -0.201900 7 1 0 1.147430 2.092326 0.320668 8 1 0 1.652439 0.038750 1.464569 9 1 0 -1.652450 0.038721 1.464561 10 1 0 -1.132432 1.291500 -1.228950 11 1 0 -1.147448 2.092310 0.320690 12 1 0 1.132409 1.291493 -1.228959 13 1 0 1.823274 -2.071507 0.306579 14 1 0 1.200147 -1.302417 -1.222769 15 1 0 -1.200120 -1.302424 -1.222782 16 1 0 -1.823248 -2.071531 0.306557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508753 0.000000 3 C 2.491565 1.314342 0.000000 4 C 3.305582 3.150551 2.956444 0.000000 5 C 2.588952 2.773088 3.150552 1.314342 0.000000 6 C 1.596174 2.588951 3.305589 2.491566 1.508753 7 H 1.082567 2.137335 3.334645 4.231377 3.306378 8 H 2.209327 1.075611 2.067813 3.747876 3.212738 9 H 3.186900 3.212740 3.747875 2.067812 1.075611 10 H 2.188191 3.289855 3.745371 2.707740 2.131317 11 H 2.198858 3.306367 4.231375 3.334647 2.137334 12 H 1.083098 2.131316 2.707733 3.745347 3.289845 13 H 3.476221 2.091957 1.073421 3.454414 3.806365 14 H 2.742415 2.090423 1.073561 2.872070 3.320547 15 H 3.369280 3.320544 2.872072 1.073561 2.090423 16 H 4.231380 3.806365 3.454411 1.073421 2.091957 6 7 8 9 10 6 C 0.000000 7 H 2.198858 0.000000 8 H 3.186891 2.404312 0.000000 9 H 2.209326 3.655833 3.304890 0.000000 10 H 1.083098 2.870611 4.071847 3.015771 0.000000 11 H 1.082567 2.294878 3.655808 2.404307 1.744392 12 H 2.188192 1.744392 3.015774 4.071846 2.264841 13 H 4.231385 4.218349 2.413154 4.227842 4.733272 14 H 3.369293 3.729512 3.037282 4.142186 3.488463 15 H 2.742417 4.406536 4.142186 3.037282 2.594814 16 H 3.476222 5.114962 4.227846 2.413153 3.760982 11 12 13 14 15 11 H 0.000000 12 H 2.870621 0.000000 13 H 5.114954 3.760976 0.000000 14 H 4.406545 2.594802 1.821728 0.000000 15 H 3.729517 3.488429 3.474384 2.400268 0.000000 16 H 4.218350 4.733249 3.646522 3.474377 1.821728 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): 4.5860495 3.3428033 2.2219556 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 226.1400978768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.670764860 A.U. after 10 cycles Convg = 0.5416D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.61D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.01D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383480 -0.001182829 -0.000065863 2 6 0.001871925 -0.000165646 0.000466389 3 6 0.009967054 0.001149629 -0.000269603 4 6 -0.009967034 0.001149525 -0.000269776 5 6 -0.001871936 -0.000165682 0.000466345 6 6 0.000383470 -0.001182740 -0.000065739 7 1 -0.000034613 -0.000059990 -0.000065882 8 1 0.000060045 0.000069784 0.000062322 9 1 -0.000060047 0.000069774 0.000062321 10 1 0.000026589 -0.000141387 -0.000005505 11 1 0.000034625 -0.000059989 -0.000065847 12 1 -0.000026602 -0.000141419 -0.000005521 13 1 0.001263137 0.000330648 -0.000081650 14 1 0.000960052 -0.000000151 -0.000040153 15 1 -0.000960051 -0.000000155 -0.000040170 16 1 -0.001263134 0.000330629 -0.000081669 ------------------------------------------------------------------- Cartesian Forces: Max 0.009967054 RMS 0.002128308 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 5.23264 # 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 0.797154 1.207656 -0.202135 2 6 0 1.391486 -0.029142 0.426077 3 6 0 1.504909 -1.182900 -0.193387 4 6 0 -1.504891 -1.182916 -0.193402 5 6 0 -1.391488 -0.029161 0.426070 6 6 0 -0.797169 1.207650 -0.202129 7 1 0 1.146373 2.090450 0.318327 8 1 0 1.653422 0.040689 1.467008 9 1 0 -1.653434 0.040659 1.467000 10 1 0 -1.131644 1.286676 -1.229272 11 1 0 -1.146391 2.090433 0.318349 12 1 0 1.131620 1.286668 -1.229282 13 1 0 1.863423 -2.063337 0.305104 14 1 0 1.231232 -1.301967 -1.224866 15 1 0 -1.231205 -1.301974 -1.224880 16 1 0 -1.863397 -2.063362 0.305081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509156 0.000000 3 C 2.493141 1.314442 0.000000 4 C 3.318784 3.178671 3.009801 0.000000 5 C 2.591238 2.782974 3.178672 1.314442 0.000000 6 C 1.594323 2.591237 3.318791 2.493142 1.509156 7 H 1.082663 2.136436 3.332449 4.243347 3.308338 8 H 2.209310 1.075651 2.067883 3.772150 3.218682 9 H 3.186420 3.218684 3.772149 2.067882 1.075651 10 H 2.186668 3.292073 3.758094 2.703928 2.130517 11 H 2.197173 3.308327 4.243345 3.332451 2.136436 12 H 1.083117 2.130517 2.703920 3.758070 3.292062 13 H 3.477588 2.091724 1.073404 3.516986 3.840176 14 H 2.744560 2.090784 1.073790 2.926510 3.350267 15 H 3.385039 3.350263 2.926512 1.073790 2.090784 16 H 4.246806 3.840176 3.516983 1.073404 2.091724 6 7 8 9 10 6 C 0.000000 7 H 2.197173 0.000000 8 H 3.186412 2.403766 0.000000 9 H 2.209310 3.655135 3.306856 0.000000 10 H 1.083117 2.868881 4.071733 3.015743 0.000000 11 H 1.082663 2.292765 3.655110 2.403761 1.743954 12 H 2.186668 1.743954 3.015746 4.071732 2.263265 13 H 4.246810 4.215244 2.412685 4.259705 4.748402 14 H 3.385053 3.727887 3.037624 4.167743 3.504893 15 H 2.744562 4.420736 4.167743 3.037624 2.590568 16 H 3.477589 5.129624 4.259709 2.412684 3.756655 11 12 13 14 15 11 H 0.000000 12 H 2.868892 0.000000 13 H 5.129617 3.756649 0.000000 14 H 4.420745 2.590555 1.822130 0.000000 15 H 3.727892 3.504858 3.535144 2.462437 0.000000 16 H 4.215245 4.748378 3.726820 3.535136 1.822130 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): 4.6032739 3.2837802 2.2008988 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 225.6720565045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.672072648 A.U. after 10 cycles Convg = 0.4277D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259875 -0.001122969 -0.000098525 2 6 0.001649054 -0.000204114 0.000447384 3 6 0.008739904 0.001159982 -0.000229814 4 6 -0.008739884 0.001159895 -0.000229986 5 6 -0.001649065 -0.000204152 0.000447346 6 6 0.000259866 -0.001122878 -0.000098386 7 1 -0.000026789 -0.000054124 -0.000070747 8 1 -0.000000803 0.000038209 0.000069015 9 1 0.000000800 0.000038198 0.000069014 10 1 0.000023927 -0.000140683 -0.000010664 11 1 0.000026802 -0.000054123 -0.000070709 12 1 -0.000023941 -0.000140717 -0.000010681 13 1 0.001058361 0.000283848 -0.000059259 14 1 0.000904155 0.000039900 -0.000047346 15 1 -0.000904153 0.000039897 -0.000047363 16 1 -0.001058358 0.000283832 -0.000059278 ------------------------------------------------------------------- Cartesian Forces: Max 0.008739904 RMS 0.001872435 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 5.52347 # 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 0.796425 1.204133 -0.202504 2 6 0 1.396262 -0.029369 0.427764 3 6 0 1.531530 -1.179464 -0.194359 4 6 0 -1.531512 -1.179481 -0.194375 5 6 0 -1.396265 -0.029388 0.427757 6 6 0 -0.796441 1.204128 -0.202497 7 1 0 1.145451 2.088535 0.315548 8 1 0 1.652201 0.041831 1.470139 9 1 0 -1.652212 0.041801 1.470130 10 1 0 -1.130864 1.281273 -1.229817 11 1 0 -1.145469 2.088518 0.315572 12 1 0 1.130839 1.281263 -1.229828 13 1 0 1.901638 -2.055194 0.303916 14 1 0 1.264509 -1.300194 -1.227605 15 1 0 -1.264482 -1.300201 -1.227619 16 1 0 -1.901612 -2.055219 0.303893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509493 0.000000 3 C 2.494390 1.314554 0.000000 4 C 3.331813 3.206506 3.063042 0.000000 5 C 2.593587 2.792527 3.206507 1.314554 0.000000 6 C 1.592866 2.593586 3.331820 2.494391 1.509493 7 H 1.082757 2.135653 3.329996 4.255124 3.310364 8 H 2.209305 1.075695 2.068013 3.794501 3.222542 9 H 3.185051 3.222544 3.794500 2.068012 1.075695 10 H 2.185353 3.294195 3.770376 2.699624 2.129747 11 H 2.195790 3.310352 4.255122 3.329999 2.135652 12 H 1.083133 2.129746 2.699616 3.770350 3.294184 13 H 3.478673 2.091580 1.073388 3.577945 3.872388 14 H 2.746195 2.091077 1.073998 2.983265 3.381551 15 H 3.401454 3.381548 2.983267 1.073998 2.091077 16 H 4.261363 3.872388 3.577942 1.073388 2.091580 6 7 8 9 10 6 C 0.000000 7 H 2.195789 0.000000 8 H 3.185042 2.403928 0.000000 9 H 2.209305 3.653642 3.304414 0.000000 10 H 1.083133 2.867305 4.070802 3.016258 0.000000 11 H 1.082757 2.290920 3.653616 2.403923 1.743585 12 H 2.185353 1.743585 3.016261 4.070801 2.261703 13 H 4.261368 4.212177 2.412428 4.288041 4.762396 14 H 3.401469 3.725450 3.037953 4.193565 3.521617 15 H 2.746198 4.435389 4.193565 3.037953 2.584931 16 H 3.478674 5.143484 4.288046 2.412427 3.752132 11 12 13 14 15 11 H 0.000000 12 H 2.867316 0.000000 13 H 5.143476 3.752126 0.000000 14 H 4.435399 2.584917 1.822502 0.000000 15 H 3.725456 3.521580 3.597211 2.528991 0.000000 16 H 4.212178 4.762371 3.803250 3.597203 1.822502 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): 4.6218917 3.2261250 2.1804486 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 225.2192351057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.673223404 A.U. after 9 cycles Convg = 0.8885D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-10 6.03D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.86D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181253 -0.001046734 -0.000132628 2 6 0.001367200 -0.000250451 0.000427831 3 6 0.007669760 0.001160106 -0.000192237 4 6 -0.007669739 0.001160035 -0.000192410 5 6 -0.001367210 -0.000250489 0.000427799 6 6 0.000181242 -0.001046640 -0.000132472 7 1 -0.000020366 -0.000049433 -0.000072779 8 1 -0.000061173 0.000008314 0.000070229 9 1 0.000061170 0.000008303 0.000070229 10 1 0.000020443 -0.000137448 -0.000014141 11 1 0.000020380 -0.000049432 -0.000072738 12 1 -0.000020459 -0.000137485 -0.000014159 13 1 0.000887753 0.000242740 -0.000039130 14 1 0.000852527 0.000072945 -0.000047114 15 1 -0.000852525 0.000072944 -0.000047131 16 1 -0.000887751 0.000242725 -0.000039150 ------------------------------------------------------------------- Cartesian Forces: Max 0.007669760 RMS 0.001646816 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 5.81429 # 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 0.795835 1.200437 -0.203044 2 6 0 1.400578 -0.029778 0.429612 3 6 0 1.558064 -1.175654 -0.195308 4 6 0 -1.558046 -1.175671 -0.195325 5 6 0 -1.400581 -0.029797 0.429605 6 6 0 -0.795850 1.200432 -0.203037 7 1 0 1.144674 2.086562 0.312375 8 1 0 1.648264 0.042020 1.473989 9 1 0 -1.648275 0.041989 1.473980 10 1 0 -1.130141 1.275337 -1.230580 11 1 0 -1.144691 2.086546 0.312401 12 1 0 1.130116 1.275325 -1.230591 13 1 0 1.937919 -2.047110 0.303091 14 1 0 1.300086 -1.297048 -1.230966 15 1 0 -1.300058 -1.297055 -1.230981 16 1 0 -1.937893 -2.047135 0.303067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509767 0.000000 3 C 2.495368 1.314671 0.000000 4 C 3.344653 3.233740 3.116110 0.000000 5 C 2.595759 2.801159 3.233742 1.314671 0.000000 6 C 1.591685 2.595758 3.344661 2.495369 1.509768 7 H 1.082850 2.134977 3.327264 4.266687 3.312256 8 H 2.209300 1.075744 2.068192 3.814420 3.223562 9 H 3.182465 3.223564 3.814419 2.068192 1.075744 10 H 2.184221 3.296074 3.782273 2.694864 2.129020 11 H 2.194655 3.312244 4.266685 3.327267 2.134976 12 H 1.083146 2.129019 2.694856 3.782245 3.296062 13 H 3.479524 2.091500 1.073372 3.637251 3.902709 14 H 2.747421 2.091314 1.074187 3.042401 3.414239 15 H 3.418609 3.414235 3.042404 1.074187 2.091314 16 H 4.275060 3.902709 3.637248 1.073372 2.091500 6 7 8 9 10 6 C 0.000000 7 H 2.194655 0.000000 8 H 3.182456 2.404808 0.000000 9 H 2.209300 3.651051 3.296540 0.000000 10 H 1.083146 2.865934 4.068820 3.017325 0.000000 11 H 1.082850 2.289365 3.651023 2.404803 1.743290 12 H 2.184221 1.743291 3.017329 4.068818 2.260257 13 H 4.275066 4.209106 2.412336 4.312321 4.775331 14 H 3.418624 3.722214 3.038275 4.219312 3.538808 15 H 2.747424 4.450566 4.219312 3.038275 2.577997 16 H 3.479525 5.156526 4.312325 2.412335 3.747446 11 12 13 14 15 11 H 0.000000 12 H 2.865947 0.000000 13 H 5.156518 3.747440 0.000000 14 H 4.450576 2.577983 1.822843 0.000000 15 H 3.722220 3.538769 3.660664 2.600144 0.000000 16 H 4.209107 4.775304 3.875812 3.660655 1.822843 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): 4.6417629 3.1703325 2.1608004 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 224.7872409015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.674238773 A.U. after 9 cycles Convg = 0.8995D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 5.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.78D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130528 -0.000961654 -0.000165860 2 6 0.001064850 -0.000302463 0.000406557 3 6 0.006743380 0.001154640 -0.000156124 4 6 -0.006743357 0.001154584 -0.000156302 5 6 -0.001064858 -0.000302502 0.000406531 6 6 0.000130515 -0.000961556 -0.000165688 7 1 -0.000014876 -0.000045503 -0.000072666 8 1 -0.000118890 -0.000020227 0.000064705 9 1 0.000118888 -0.000020239 0.000064705 10 1 0.000016426 -0.000132293 -0.000016378 11 1 0.000014890 -0.000045502 -0.000072621 12 1 -0.000016445 -0.000132332 -0.000016397 13 1 0.000745570 0.000206546 -0.000021248 14 1 0.000806652 0.000100984 -0.000038963 15 1 -0.000806650 0.000100985 -0.000038981 16 1 -0.000745568 0.000206533 -0.000021270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006743380 RMS 0.001450520 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 6.10510 # 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 0.795340 1.196624 -0.203784 2 6 0 1.404181 -0.030417 0.431611 3 6 0 1.584459 -1.171469 -0.196210 4 6 0 -1.584440 -1.171487 -0.196227 5 6 0 -1.404183 -0.030436 0.431604 6 6 0 -0.795355 1.196620 -0.203776 7 1 0 1.144057 2.084519 0.308861 8 1 0 1.641173 0.041092 1.478543 9 1 0 -1.641185 0.041060 1.478535 10 1 0 -1.129526 1.268935 -1.231553 11 1 0 -1.144073 2.084503 0.308889 12 1 0 1.129500 1.268921 -1.231565 13 1 0 1.972217 -2.039128 0.302697 14 1 0 1.338036 -1.292470 -1.234900 15 1 0 -1.338008 -1.292477 -1.234915 16 1 0 -1.972191 -2.039155 0.302672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509981 0.000000 3 C 2.496124 1.314785 0.000000 4 C 3.357285 3.260073 3.168899 0.000000 5 C 2.597556 2.808364 3.260074 1.314785 0.000000 6 C 1.590695 2.597555 3.357293 2.496125 1.509982 7 H 1.082943 2.134405 3.324231 4.278012 3.313855 8 H 2.209279 1.075800 2.068410 3.831421 3.221086 9 H 3.178392 3.221088 3.831419 2.068409 1.075800 10 H 2.183264 3.297589 3.793839 2.689703 2.128354 11 H 2.193737 3.313841 4.278009 3.324234 2.134405 12 H 1.083155 2.128353 2.689694 3.793809 3.297576 13 H 3.480181 2.091461 1.073358 3.694799 3.930845 14 H 2.748329 2.091509 1.074356 3.103924 3.448148 15 H 3.436573 3.448145 3.103927 1.074356 2.091510 16 H 4.287888 3.930844 3.694796 1.073358 2.091460 6 7 8 9 10 6 C 0.000000 7 H 2.193737 0.000000 8 H 3.178382 2.406424 0.000000 9 H 2.209279 3.647113 3.282358 0.000000 10 H 1.083155 2.864826 4.065586 3.018947 0.000000 11 H 1.082943 2.288131 3.647084 2.406418 1.743079 12 H 2.183265 1.743079 3.018951 4.065585 2.259025 13 H 4.287894 4.205991 2.412368 4.332027 4.787276 14 H 3.436589 3.718182 3.038594 4.244618 3.556636 15 H 2.748331 4.466318 4.244618 3.038593 2.569884 16 H 3.480182 5.168726 4.332032 2.412367 3.742644 11 12 13 14 15 11 H 0.000000 12 H 2.864840 0.000000 13 H 5.168717 3.742637 0.000000 14 H 4.466329 2.569869 1.823154 0.000000 15 H 3.718190 3.556595 3.725498 2.676044 0.000000 16 H 4.205992 4.787247 3.944408 3.725488 1.823154 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): 4.6627605 3.1168131 2.1421175 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 224.3808302173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.675139139 A.U. after 10 cycles Convg = 0.5180D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 5.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.69D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098045 -0.000874592 -0.000195989 2 6 0.000770141 -0.000357187 0.000383198 3 6 0.005947856 0.001146711 -0.000121355 4 6 -0.005947833 0.001146669 -0.000121539 5 6 -0.000770146 -0.000357228 0.000383177 6 6 0.000098028 -0.000874489 -0.000195799 7 1 -0.000010217 -0.000042153 -0.000070953 8 1 -0.000171489 -0.000047232 0.000051154 9 1 0.000171488 -0.000047246 0.000051154 10 1 0.000012198 -0.000125833 -0.000017637 11 1 0.000010233 -0.000042152 -0.000070903 12 1 -0.000012219 -0.000125874 -0.000017658 13 1 0.000627698 0.000174982 -0.000006107 14 1 0.000766339 0.000125325 -0.000022297 15 1 -0.000766338 0.000125329 -0.000022315 16 1 -0.000627694 0.000174970 -0.000006130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947856 RMS 0.001282453 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 6.39589 # 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 0.794908 1.192749 -0.204738 2 6 0 1.406877 -0.031329 0.433731 3 6 0 1.610640 -1.166917 -0.197031 4 6 0 -1.610622 -1.166935 -0.197049 5 6 0 -1.406879 -0.031348 0.433724 6 6 0 -0.794924 1.192745 -0.204729 7 1 0 1.143612 2.082393 0.305073 8 1 0 1.630656 0.038909 1.483718 9 1 0 -1.630667 0.038876 1.483709 10 1 0 -1.129060 1.262156 -1.232723 11 1 0 -1.143627 2.082376 0.305105 12 1 0 1.129033 1.262140 -1.232737 13 1 0 2.004487 -2.031294 0.302779 14 1 0 1.378330 -1.286416 -1.239297 15 1 0 -1.378302 -1.286422 -1.239314 16 1 0 -2.004460 -2.031321 0.302752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510138 0.000000 3 C 2.496699 1.314892 0.000000 4 C 3.369680 3.285237 3.221262 0.000000 5 C 2.598830 2.813756 3.285239 1.314892 0.000000 6 C 1.589832 2.598830 3.369689 2.496700 1.510138 7 H 1.083036 2.133935 3.320879 4.289063 3.315035 8 H 2.209232 1.075864 2.068655 3.845116 3.214661 9 H 3.172648 3.214663 3.845114 2.068654 1.075864 10 H 2.182481 3.298658 3.805130 2.684214 2.127764 11 H 2.193011 3.315021 4.289060 3.320883 2.133934 12 H 1.083160 2.127763 2.684205 3.805097 3.298644 13 H 3.480676 2.091446 1.073346 3.750461 3.956558 14 H 2.748991 2.091670 1.074508 3.167710 3.483042 15 H 3.455356 3.483039 3.167714 1.074508 2.091670 16 H 4.299842 3.956557 3.750457 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193010 0.000000 8 H 3.172638 2.408784 0.000000 9 H 2.209232 3.641671 3.261323 0.000000 10 H 1.083160 2.864026 4.060962 3.021097 0.000000 11 H 1.083036 2.287240 3.641639 2.408777 1.742954 12 H 2.182482 1.742954 3.021101 4.060961 2.258093 13 H 4.299848 4.202800 2.412489 4.346786 4.798301 14 H 3.455373 3.713360 3.038908 4.269101 3.575229 15 H 2.748994 4.482644 4.269102 3.038908 2.560745 16 H 3.480677 5.180058 4.346792 2.412488 3.737779 11 12 13 14 15 11 H 0.000000 12 H 2.864041 0.000000 13 H 5.180049 3.737772 0.000000 14 H 4.482656 2.560728 1.823435 0.000000 15 H 3.713368 3.575184 3.791589 2.756632 0.000000 16 H 4.202801 4.798269 4.008947 3.791578 1.823435 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): 4.6847901 3.0658800 2.1245189 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 224.0038224092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.675943352 A.U. after 10 cycles Convg = 0.4925D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 4.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077667 -0.000790827 -0.000221001 2 6 0.000503209 -0.000411336 0.000357422 3 6 0.005270498 0.001137558 -0.000087962 4 6 -0.005270473 0.001137529 -0.000088157 5 6 -0.000503210 -0.000411380 0.000357407 6 6 0.000077646 -0.000790718 -0.000220793 7 1 -0.000006409 -0.000039292 -0.000068015 8 1 -0.000216638 -0.000072171 0.000029147 9 1 0.000216639 -0.000072186 0.000029148 10 1 0.000008066 -0.000118535 -0.000018082 11 1 0.000006425 -0.000039290 -0.000067961 12 1 -0.000008089 -0.000118579 -0.000018104 13 1 0.000530808 0.000148073 0.000005757 14 1 0.000730475 0.000146544 0.000002739 15 1 -0.000730476 0.000146550 0.000002721 16 1 -0.000530803 0.000148061 0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270498 RMS 0.001140952 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 6.68667 # 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 0.794515 1.188859 -0.205909 2 6 0 1.408559 -0.032544 0.435925 3 6 0 1.636530 -1.162013 -0.197734 4 6 0 -1.636512 -1.162031 -0.197753 5 6 0 -1.408562 -0.032564 0.435917 6 6 0 -0.794531 1.188855 -0.205899 7 1 0 1.143340 2.080170 0.301100 8 1 0 1.616668 0.035387 1.489351 9 1 0 -1.616680 0.035353 1.489343 10 1 0 -1.128774 1.255111 -1.234067 11 1 0 -1.143354 2.080154 0.301134 12 1 0 1.128746 1.255093 -1.234083 13 1 0 2.034738 -2.023641 0.303346 14 1 0 1.420806 -1.278880 -1.243991 15 1 0 -1.420779 -1.278886 -1.244010 16 1 0 -2.034710 -2.023668 0.303318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510240 0.000000 3 C 2.497129 1.314988 0.000000 4 C 3.381810 3.309039 3.273042 0.000000 5 C 2.599493 2.817121 3.309041 1.314988 0.000000 6 C 1.589047 2.599492 3.381820 2.497131 1.510240 7 H 1.083131 2.133561 3.317201 4.299802 3.315723 8 H 2.209149 1.075933 2.068917 3.855296 3.204115 9 H 3.165172 3.204118 3.855294 2.068916 1.075933 10 H 2.181867 3.299241 3.816200 2.678492 2.127260 11 H 2.192450 3.315708 4.299798 3.317205 2.133560 12 H 1.083161 2.127259 2.678482 3.816165 3.299225 13 H 3.481041 2.091445 1.073337 3.804148 3.979732 14 H 2.749470 2.091798 1.074639 3.233491 3.518624 15 H 3.474902 3.518622 3.233495 1.074639 2.091799 16 H 4.310935 3.979731 3.804144 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192449 0.000000 8 H 3.165161 2.411871 0.000000 9 H 2.209149 3.634681 3.233348 0.000000 10 H 1.083161 2.863558 4.054897 3.023710 0.000000 11 H 1.083131 2.286693 3.634646 2.411863 1.742915 12 H 2.181867 1.742915 3.023714 4.054895 2.257520 13 H 4.310942 4.199507 2.412671 4.356477 4.808499 14 H 3.474920 3.707764 3.039214 4.292394 3.594658 15 H 2.749474 4.499480 4.292395 3.039214 2.550785 16 H 3.481042 5.190520 4.356483 2.412670 3.732916 11 12 13 14 15 11 H 0.000000 12 H 2.863573 0.000000 13 H 5.190510 3.732908 0.000000 14 H 4.499493 2.550767 1.823687 0.000000 15 H 3.707773 3.594610 3.858700 2.841585 0.000000 16 H 4.199509 4.808464 4.069448 3.858688 1.823687 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): 4.7078021 3.0177103 2.1080559 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 223.6585977472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.676668185 A.U. after 10 cycles Convg = 0.3825D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.79D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065296 -0.000713820 -0.000239334 2 6 0.000277092 -0.000461785 0.000328621 3 6 0.004698158 0.001126990 -0.000055907 4 6 -0.004698135 0.001126974 -0.000056116 5 6 -0.000277087 -0.000461835 0.000328610 6 6 0.000065269 -0.000713705 -0.000239105 7 1 -0.000003455 -0.000036871 -0.000064070 8 1 -0.000252200 -0.000094258 -0.000000325 9 1 0.000252204 -0.000094275 -0.000000325 10 1 0.000004244 -0.000110694 -0.000017848 11 1 0.000003473 -0.000036869 -0.000064012 12 1 -0.000004270 -0.000110741 -0.000017872 13 1 0.000452117 0.000125884 0.000014093 14 1 0.000697289 0.000164561 0.000034770 15 1 -0.000697292 0.000164570 0.000034752 16 1 -0.000452111 0.000125872 0.000014066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698158 RMS 0.001023481 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 6.97745 # 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 0.794142 1.184988 -0.207279 2 6 0 1.409218 -0.034078 0.438128 3 6 0 1.662066 -1.156780 -0.198279 4 6 0 -1.662048 -1.156798 -0.198299 5 6 0 -1.409220 -0.034098 0.438121 6 6 0 -0.794158 1.184985 -0.207268 7 1 0 1.143225 2.077838 0.297042 8 1 0 1.599431 0.030514 1.495215 9 1 0 -1.599442 0.030479 1.495207 10 1 0 -1.128683 1.247927 -1.235550 11 1 0 -1.143238 2.077822 0.297080 12 1 0 1.128653 1.247905 -1.235568 13 1 0 2.063077 -2.016181 0.304375 14 1 0 1.465175 -1.269913 -1.248766 15 1 0 -1.465148 -1.269919 -1.248786 16 1 0 -2.063050 -2.016209 0.304345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.497449 1.315070 0.000000 4 C 3.393657 3.331398 3.324114 0.000000 5 C 2.599522 2.818438 3.331399 1.315070 0.000000 6 C 1.588300 2.599522 3.393668 2.497451 1.510295 7 H 1.083227 2.133271 3.313200 4.310196 3.315894 8 H 2.209024 1.076004 2.069182 3.861987 3.189608 9 H 3.156041 3.189610 3.861983 2.069181 1.076004 10 H 2.181412 3.299345 3.827117 2.672652 2.126843 11 H 2.192024 3.315877 4.310193 3.313205 2.133270 12 H 1.083159 2.126842 2.672641 3.827079 3.299328 13 H 3.481303 2.091448 1.073332 3.855876 4.000424 14 H 2.749822 2.091897 1.074750 3.300878 3.554571 15 H 3.495096 3.554569 3.300883 1.074750 2.091897 16 H 4.321223 4.000423 3.855870 1.073332 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.192024 0.000000 8 H 3.156029 2.415632 0.000000 9 H 2.209024 3.626224 3.198873 0.000000 10 H 1.083159 2.863418 4.047441 3.026685 0.000000 11 H 1.083227 2.286463 3.626186 2.415624 1.742955 12 H 2.181412 1.742956 3.026689 4.047438 2.257336 13 H 4.321231 4.196090 2.412887 4.361301 4.817998 14 H 3.495115 3.701434 3.039501 4.314196 3.614941 15 H 2.749826 4.516710 4.314198 3.039501 2.540262 16 H 3.481304 5.200142 4.361308 2.412886 3.728122 11 12 13 14 15 11 H 0.000000 12 H 2.863435 0.000000 13 H 5.200131 3.728114 0.000000 14 H 4.516723 2.540242 1.823911 0.000000 15 H 3.701445 3.614888 3.926524 2.930323 0.000000 16 H 4.196092 4.817960 4.126127 3.926510 1.823911 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): 4.7318018 2.9723064 2.0926927 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 223.3455513864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.677327729 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057984 -0.000645366 -0.000250082 2 6 0.000098708 -0.000505811 0.000295921 3 6 0.004216739 0.001113997 -0.000024956 4 6 -0.004216718 0.001113994 -0.000025182 5 6 -0.000098694 -0.000505869 0.000295915 6 6 0.000057952 -0.000645244 -0.000249831 7 1 -0.000001335 -0.000034873 -0.000059287 8 1 -0.000276595 -0.000112688 -0.000034641 9 1 0.000276603 -0.000112708 -0.000034644 10 1 0.000000905 -0.000102476 -0.000017082 11 1 0.000001354 -0.000034870 -0.000059223 12 1 -0.000000935 -0.000102526 -0.000017108 13 1 0.000389041 0.000108279 0.000019144 14 1 0.000664797 0.000178941 0.000070979 15 1 -0.000664803 0.000178954 0.000070962 16 1 -0.000389034 0.000108266 0.000019115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216739 RMS 0.000926603 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 7.26824 # 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 0.793774 1.181158 -0.208819 2 6 0 1.408938 -0.035926 0.440270 3 6 0 1.687224 -1.151249 -0.198632 4 6 0 -1.687206 -1.151267 -0.198654 5 6 0 -1.408941 -0.035947 0.440262 6 6 0 -0.793790 1.181156 -0.208806 7 1 0 1.143243 2.075382 0.293006 8 1 0 1.579393 0.024352 1.501045 9 1 0 -1.579404 0.024315 1.501037 10 1 0 -1.128784 1.240732 -1.237130 11 1 0 -1.143254 2.075365 0.293049 12 1 0 1.128752 1.240707 -1.237151 13 1 0 2.089728 -2.008897 0.305814 14 1 0 1.511064 -1.259625 -1.253383 15 1 0 -1.511037 -1.259629 -1.253404 16 1 0 -2.089700 -2.008926 0.305781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510310 0.000000 3 C 2.497695 1.315136 0.000000 4 C 3.405227 3.352360 3.374430 0.000000 5 C 2.598962 2.817879 3.352361 1.315136 0.000000 6 C 1.587564 2.598961 3.405239 2.497697 1.510311 7 H 1.083325 2.133050 3.308892 4.320235 3.315575 8 H 2.208853 1.076073 2.069436 3.865453 3.171598 9 H 3.145452 3.171600 3.865448 2.069436 1.076073 10 H 2.181102 3.299024 3.837963 2.666819 2.126510 11 H 2.191701 3.315556 4.320231 3.308898 2.133049 12 H 1.083154 2.126508 2.666808 3.837920 3.299006 13 H 3.481493 2.091450 1.073329 3.905797 4.018867 14 H 2.750098 2.091967 1.074838 3.369440 3.590578 15 H 3.515787 3.590576 3.369446 1.074838 2.091967 16 H 4.330805 4.018866 3.905791 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191701 0.000000 8 H 3.145439 2.419981 0.000000 9 H 2.208853 3.616493 3.158798 0.000000 10 H 1.083154 2.863576 4.038739 3.029899 0.000000 11 H 1.083324 2.286498 3.616451 2.419972 1.743063 12 H 2.181102 1.743063 3.029903 4.038736 2.257536 13 H 4.330814 4.192532 2.413114 4.361771 4.826964 14 H 3.515808 3.694439 3.039759 4.334320 3.636049 15 H 2.750102 4.534191 4.334323 3.039759 2.529464 16 H 3.481494 5.208997 4.361779 2.413112 3.723467 11 12 13 14 15 11 H 0.000000 12 H 2.863595 0.000000 13 H 5.208986 3.723458 0.000000 14 H 4.534205 2.529444 1.824104 0.000000 15 H 3.694450 3.635991 3.994756 3.022101 0.000000 16 H 4.192535 4.826922 4.179428 3.994740 1.824104 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): 4.7568514 2.9294860 2.0783035 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 223.0628848287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677933026 A.U. after 10 cycles Convg = 0.2540D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-15 1.45D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053588 -0.000585983 -0.000253144 2 6 -0.000030294 -0.000541497 0.000258665 3 6 0.003811314 0.001097577 0.000005099 4 6 -0.003811297 0.001097587 0.000004853 5 6 0.000030317 -0.000541568 0.000258662 6 6 0.000053551 -0.000585853 -0.000252868 7 1 0.000000022 -0.000033267 -0.000053842 8 1 -0.000289059 -0.000126857 -0.000070226 9 1 0.000289071 -0.000126881 -0.000070234 10 1 -0.000001834 -0.000094000 -0.000015949 11 1 -0.000000002 -0.000033264 -0.000053773 12 1 0.000001800 -0.000094054 -0.000015977 13 1 0.000339131 0.000094794 0.000021590 14 1 0.000631209 0.000189234 0.000107800 15 1 -0.000631219 0.000189251 0.000107786 16 1 -0.000339123 0.000094780 0.000021557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811314 RMS 0.000846316 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 7.55904 # 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 0.793404 1.177372 -0.210487 2 6 0 1.407881 -0.038075 0.442278 3 6 0 1.712027 -1.145449 -0.198766 4 6 0 -1.712008 -1.145467 -0.198790 5 6 0 -1.407883 -0.038096 0.442271 6 6 0 -0.793421 1.177371 -0.210472 7 1 0 1.143359 2.072783 0.289091 8 1 0 1.557165 0.017019 1.506582 9 1 0 -1.557174 0.016981 1.506575 10 1 0 -1.129060 1.233643 -1.238765 11 1 0 -1.143368 2.072766 0.289140 12 1 0 1.129025 1.233613 -1.238788 13 1 0 2.115006 -2.001743 0.307595 14 1 0 1.558072 -1.248163 -1.257616 15 1 0 -1.558045 -1.248165 -1.257639 16 1 0 -2.114977 -2.001773 0.307560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510296 0.000000 3 C 2.497900 1.315189 0.000000 4 C 3.416549 3.372090 3.424035 0.000000 5 C 2.597907 2.815764 3.372091 1.315189 0.000000 6 C 1.586825 2.597907 3.416562 2.497902 1.510297 7 H 1.083424 2.132876 3.304302 4.329928 3.314832 8 H 2.208637 1.076134 2.069669 3.866155 3.150763 9 H 3.133693 3.150763 3.866149 2.069668 1.076134 10 H 2.180915 3.298370 3.848825 2.661116 2.126251 11 H 2.191448 3.314811 4.329924 3.304308 2.132875 12 H 1.083147 2.126249 2.661104 3.848777 3.298349 13 H 3.481639 2.091449 1.073328 3.954197 4.035443 14 H 2.750348 2.092011 1.074902 3.438762 3.626398 15 H 3.536817 3.626397 3.438769 1.074902 2.092011 16 H 4.339818 4.035441 3.954190 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191447 0.000000 8 H 3.133679 2.424807 0.000000 9 H 2.208636 3.605755 3.114339 0.000000 10 H 1.083147 2.863981 4.029008 3.033222 0.000000 11 H 1.083424 2.286726 3.605709 2.424797 1.743222 12 H 2.180916 1.743223 3.033226 4.029004 2.258085 13 H 4.339828 4.188819 2.413329 4.358636 4.835589 14 H 3.536840 3.686865 3.039980 4.352711 3.657922 15 H 2.750352 4.551775 4.352717 3.039980 2.518682 16 H 3.481641 5.217193 4.358647 2.413327 3.719014 11 12 13 14 15 11 H 0.000000 12 H 2.864002 0.000000 13 H 5.217180 3.719004 0.000000 14 H 4.551790 2.518660 1.824266 0.000000 15 H 3.686878 3.657858 4.063145 3.116117 0.000000 16 H 4.188822 4.835542 4.229984 4.063126 1.824266 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): 4.7830645 2.8889129 2.0646917 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 222.8068854285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.678492092 A.U. after 10 cycles Convg = 0.2633D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 1.41D-08. Inverted reduced A of dimension 313 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 -0.000050590 -0.000535329 -0.000249138 2 6 -0.000112255 -0.000567831 0.000216876 3 6 0.003466872 0.001077113 0.000034211 4 6 -0.003466862 0.001077135 0.000033940 5 6 0.000112292 -0.000567920 0.000216874 6 6 0.000050547 -0.000535192 -0.000248834 7 1 0.000000726 -0.000031996 -0.000047961 8 1 -0.000289789 -0.000136505 -0.000103527 9 1 0.000289806 -0.000136535 -0.000103541 10 1 -0.000003904 -0.000085397 -0.000014600 11 1 -0.000000704 -0.000031993 -0.000047885 12 1 0.000003866 -0.000085455 -0.000014631 13 1 0.000300054 0.000084722 0.000022300 14 1 0.000595249 0.000195227 0.000141831 15 1 -0.000595263 0.000195249 0.000141822 16 1 -0.000300045 0.000084707 0.000022263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466872 RMS 0.000778571 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 7.84986 # 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 0.793029 1.173619 -0.212241 2 6 0 1.406252 -0.040496 0.444093 3 6 0 1.736533 -1.139406 -0.198664 4 6 0 -1.736515 -1.139424 -0.198689 5 6 0 -1.406254 -0.040518 0.444086 6 6 0 -0.793046 1.173619 -0.212223 7 1 0 1.143532 2.070028 0.285379 8 1 0 1.533426 0.008671 1.511605 9 1 0 -1.533435 0.008630 1.511597 10 1 0 -1.129484 1.226750 -1.240414 11 1 0 -1.143539 2.070011 0.285434 12 1 0 1.129445 1.226715 -1.240440 13 1 0 2.139285 -1.994649 0.309652 14 1 0 1.605811 -1.235693 -1.261277 15 1 0 -1.605785 -1.235693 -1.261303 16 1 0 -2.139255 -1.994680 0.309613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510263 0.000000 3 C 2.498094 1.315229 0.000000 4 C 3.427673 3.390840 3.473048 0.000000 5 C 2.596487 2.812507 3.390840 1.315228 0.000000 6 C 1.586076 2.596487 3.427688 2.498096 1.510263 7 H 1.083525 2.132727 3.299457 4.339305 3.313759 8 H 2.208379 1.076184 2.069868 3.864679 3.127897 9 H 3.121098 3.127897 3.864670 2.069867 1.076184 10 H 2.180830 3.297489 3.859792 2.655646 2.126055 11 H 2.191231 3.313736 4.339300 3.299464 2.132726 12 H 1.083138 2.126053 2.655633 3.859739 3.297466 13 H 3.481767 2.091441 1.073329 4.001455 4.050624 14 H 2.750614 2.092034 1.074944 3.508489 3.661863 15 H 3.558038 3.661863 3.508499 1.074944 2.092034 16 H 4.348419 4.050623 4.001447 1.073329 2.091440 6 7 8 9 10 6 C 0.000000 7 H 2.191230 0.000000 8 H 3.121084 2.429988 0.000000 9 H 2.208378 3.594318 3.066861 0.000000 10 H 1.083138 2.864569 4.018509 3.036537 0.000000 11 H 1.083525 2.287070 3.594267 2.429977 1.743415 12 H 2.180830 1.743416 3.036542 4.018504 2.258929 13 H 4.348430 4.184939 2.413513 4.352777 4.844065 14 H 3.558063 3.678809 3.040157 4.369443 3.680475 15 H 2.750618 4.569328 4.369452 3.040156 2.508173 16 H 3.481769 5.224857 4.352791 2.413511 3.714813 11 12 13 14 15 11 H 0.000000 12 H 2.864593 0.000000 13 H 5.224842 3.714802 0.000000 14 H 4.569345 2.508149 1.824398 0.000000 15 H 3.678824 3.680404 4.131521 3.211596 0.000000 16 H 4.184943 4.844012 4.278540 4.131498 1.824398 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): 4.8105935 2.8501554 2.0516207 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 222.5725513654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.679010311 A.U. after 10 cycles Convg = 0.2732D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-15 1.39D-08. Inverted reduced A of dimension 313 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 -0.000047982 -0.000492558 -0.000239167 2 6 -0.000152190 -0.000584551 0.000171486 3 6 0.003169299 0.001052371 0.000061976 4 6 -0.003169296 0.001052408 0.000061676 5 6 0.000152241 -0.000584663 0.000171485 6 6 0.000047933 -0.000492411 -0.000238830 7 1 0.000000904 -0.000030982 -0.000041911 8 1 -0.000279887 -0.000141733 -0.000131797 9 1 0.000279910 -0.000141770 -0.000131821 10 1 -0.000005290 -0.000076834 -0.000013165 11 1 -0.000000880 -0.000030979 -0.000041826 12 1 0.000005248 -0.000076898 -0.000013200 13 1 0.000269609 0.000077280 0.000022077 14 1 0.000556294 0.000197014 0.000170491 15 1 -0.000556314 0.000197042 0.000170490 16 1 -0.000269599 0.000077263 0.000022035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169299 RMS 0.000719758 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 8.14070 # 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 0.792650 1.169876 -0.214040 2 6 0 1.404279 -0.043159 0.445668 3 6 0 1.760828 -1.133140 -0.198320 4 6 0 -1.760810 -1.133157 -0.198348 5 6 0 -1.404280 -0.043182 0.445661 6 6 0 -0.792668 1.169877 -0.214020 7 1 0 1.143724 2.067101 0.281926 8 1 0 1.508866 -0.000523 1.515946 9 1 0 -1.508872 -0.000567 1.515938 10 1 0 -1.130019 1.220114 -1.242046 11 1 0 -1.143728 2.067083 0.281989 12 1 0 1.129977 1.220073 -1.242077 13 1 0 2.162952 -1.987534 0.311919 14 1 0 1.653928 -1.222382 -1.264228 15 1 0 -1.653905 -1.222380 -1.264257 16 1 0 -2.162921 -1.987566 0.311876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510219 0.000000 3 C 2.498299 1.315259 0.000000 4 C 3.438658 3.408906 3.521638 0.000000 5 C 2.594845 2.808559 3.408905 1.315259 0.000000 6 C 1.585318 2.594845 3.438674 2.498302 1.510219 7 H 1.083627 2.132581 3.294389 4.348406 3.312466 8 H 2.208087 1.076220 2.070027 3.861663 3.103828 9 H 3.108017 3.103827 3.861650 2.070026 1.076220 10 H 2.180821 3.296499 3.870939 2.650488 2.125909 11 H 2.191024 3.312440 4.348399 3.294397 2.132580 12 H 1.083129 2.125907 2.650474 3.870879 3.296472 13 H 3.481896 2.091427 1.073330 4.047992 4.064916 14 H 2.750926 2.092041 1.074966 3.578337 3.696874 15 H 3.579312 3.696876 3.578350 1.074966 2.092042 16 H 4.356769 4.064915 4.047982 1.073330 2.091426 6 7 8 9 10 6 C 0.000000 7 H 2.191023 0.000000 8 H 3.108001 2.435406 0.000000 9 H 2.208086 3.582500 3.017738 0.000000 10 H 1.083129 2.865273 4.007517 3.039749 0.000000 11 H 1.083627 2.287452 3.582443 2.435393 1.743625 12 H 2.180821 1.743626 3.039753 4.007510 2.259996 13 H 4.356782 4.180884 2.413653 4.345111 4.852574 14 H 3.579340 3.670368 3.040288 4.384685 3.703599 15 H 2.750931 4.586730 4.384698 3.040288 2.498144 16 H 3.481898 5.232125 4.345129 2.413651 3.710899 11 12 13 14 15 11 H 0.000000 12 H 2.865299 0.000000 13 H 5.232108 3.710887 0.000000 14 H 4.586748 2.498119 1.824501 0.000000 15 H 3.670385 3.703520 4.199785 3.307833 0.000000 16 H 4.180889 4.852514 4.325874 4.199756 1.824501 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): 4.8396131 2.8127489 2.0388456 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 222.3542966370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.679491041 A.U. after 10 cycles Convg = 0.2824D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045162 -0.000456572 -0.000224582 2 6 -0.000156729 -0.000591883 0.000124211 3 6 0.002906179 0.001023321 0.000087700 4 6 -0.002906186 0.001023373 0.000087367 5 6 0.000156797 -0.000592025 0.000124208 6 6 0.000045107 -0.000456414 -0.000224204 7 1 0.000000690 -0.000030131 -0.000035963 8 1 -0.000261142 -0.000142920 -0.000153366 9 1 0.000261170 -0.000142964 -0.000153402 10 1 -0.000006022 -0.000068504 -0.000011737 11 1 -0.000000663 -0.000030129 -0.000035869 12 1 0.000005975 -0.000068574 -0.000011777 13 1 0.000245752 0.000071753 0.000021514 14 1 0.000514355 0.000194950 0.000192214 15 1 -0.000514380 0.000194985 0.000192222 16 1 -0.000245741 0.000071734 0.000021466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906186 RMS 0.000666982 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 8.43154 # 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 0.792270 1.166112 -0.215848 2 6 0 1.402185 -0.046031 0.446973 3 6 0 1.785003 -1.126663 -0.197738 4 6 0 -1.784985 -1.126680 -0.197769 5 6 0 -1.402186 -0.046055 0.446965 6 6 0 -0.792287 1.166114 -0.215824 7 1 0 1.143900 2.063992 0.278763 8 1 0 1.484130 -0.010392 1.519500 9 1 0 -1.484133 -0.010441 1.519493 10 1 0 -1.130630 1.213762 -1.243639 11 1 0 -1.143901 2.063973 0.278836 12 1 0 1.130583 1.213713 -1.243674 13 1 0 2.186377 -1.980310 0.314341 14 1 0 1.702111 -1.208384 -1.266388 15 1 0 -1.702090 -1.208378 -1.266421 16 1 0 -2.186344 -1.980344 0.314293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510172 0.000000 3 C 2.498532 1.315283 0.000000 4 C 3.449559 3.426594 3.569988 0.000000 5 C 2.593126 2.804371 3.426592 1.315282 0.000000 6 C 1.584557 2.593127 3.449577 2.498535 1.510172 7 H 1.083730 2.132417 3.289125 4.357273 3.311063 8 H 2.207773 1.076243 2.070143 3.857748 3.079354 9 H 3.094785 3.079350 3.857730 2.070142 1.076243 10 H 2.180864 3.295512 3.882321 2.645693 2.125799 11 H 2.190805 3.311034 4.357266 3.289134 2.132415 12 H 1.083120 2.125797 2.645677 3.882253 3.295481 13 H 3.482041 2.091407 1.073331 4.094222 4.078813 14 H 2.751305 2.092039 1.074971 3.648076 3.731387 15 H 3.600519 3.731393 3.648092 1.074971 2.092040 16 H 4.365017 4.078813 4.094209 1.073331 2.091407 6 7 8 9 10 6 C 0.000000 7 H 2.190804 0.000000 8 H 3.094768 2.440954 0.000000 9 H 2.207772 3.570608 2.968263 0.000000 10 H 1.083120 2.866022 3.996305 3.042784 0.000000 11 H 1.083730 2.287801 3.570544 2.440939 1.743836 12 H 2.180865 1.743836 3.042788 3.996296 2.261213 13 H 4.365032 4.176649 2.413739 4.336521 4.861269 14 H 3.600549 3.661630 3.040374 4.398676 3.727161 15 H 2.751310 4.603874 4.398695 3.040373 2.488745 16 H 3.482042 5.239126 4.336544 2.413736 3.707290 11 12 13 14 15 11 H 0.000000 12 H 2.866052 0.000000 13 H 5.239107 3.707276 0.000000 14 H 4.603892 2.488718 1.824579 0.000000 15 H 3.661649 3.727074 4.267887 3.404201 0.000000 16 H 4.176655 4.861201 4.372721 4.267852 1.824579 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): 4.8703042 2.7762488 2.0261391 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 222.1465511465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.679936260 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 3.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.34D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041832 -0.000426159 -0.000206806 2 6 -0.000133428 -0.000590377 0.000077205 3 6 0.002667272 0.000989999 0.000110587 4 6 -0.002667290 0.000990069 0.000110213 5 6 0.000133516 -0.000590558 0.000077198 6 6 0.000041770 -0.000425988 -0.000206377 7 1 0.000000211 -0.000029347 -0.000030360 8 1 -0.000235766 -0.000140621 -0.000167561 9 1 0.000235800 -0.000140675 -0.000167611 10 1 -0.000006170 -0.000060593 -0.000010378 11 1 -0.000000180 -0.000029346 -0.000030254 12 1 0.000006117 -0.000060671 -0.000010424 13 1 0.000226629 0.000067568 0.000020955 14 1 0.000469961 0.000189555 0.000206346 15 1 -0.000469992 0.000189599 0.000206367 16 1 -0.000226618 0.000067546 0.000020900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667290 RMS 0.000618128 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 8.72239 # 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 0.791892 1.162291 -0.217635 2 6 0 1.400180 -0.049076 0.447995 3 6 0 1.809142 -1.119982 -0.196931 4 6 0 -1.809124 -1.119999 -0.196965 5 6 0 -1.400180 -0.049101 0.447987 6 6 0 -0.791910 1.162295 -0.217607 7 1 0 1.144029 2.060692 0.275896 8 1 0 1.459795 -0.020776 1.522220 9 1 0 -1.459795 -0.020831 1.522213 10 1 0 -1.131278 1.207696 -1.245177 11 1 0 -1.144027 2.060672 0.275981 12 1 0 1.131224 1.207638 -1.245218 13 1 0 2.209882 -1.972893 0.316871 14 1 0 1.750080 -1.193836 -1.267726 15 1 0 -1.750062 -1.193826 -1.267762 16 1 0 -2.209848 -1.972929 0.316818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510128 0.000000 3 C 2.498799 1.315303 0.000000 4 C 3.460427 3.444195 3.618266 0.000000 5 C 2.591467 2.800360 3.444191 1.315303 0.000000 6 C 1.583802 2.591468 3.460447 2.498803 1.510128 7 H 1.083835 2.132217 3.283691 4.365948 3.309659 8 H 2.207450 1.076251 2.070213 3.853534 3.055198 9 H 3.081711 3.055192 3.853510 2.070212 1.076251 10 H 2.180937 3.294630 3.893966 2.641285 2.125712 11 H 2.190554 3.309625 4.365938 3.283702 2.132215 12 H 1.083112 2.125709 2.641268 3.893889 3.294593 13 H 3.482208 2.091383 1.073333 4.140515 4.092764 14 H 2.751753 2.092033 1.074962 3.717514 3.765398 15 H 3.621544 3.765408 3.717534 1.074962 2.092034 16 H 4.373292 4.092765 4.140500 1.073333 2.091383 6 7 8 9 10 6 C 0.000000 7 H 2.190554 0.000000 8 H 3.081693 2.446536 0.000000 9 H 2.207449 3.558924 2.919590 0.000000 10 H 1.083112 2.866755 3.985133 3.045595 0.000000 11 H 1.083834 2.288057 3.558852 2.446520 1.744033 12 H 2.180937 1.744033 3.045600 3.985122 2.262502 13 H 4.373309 4.172233 2.413765 4.327808 4.870266 14 H 3.621576 3.652672 3.040417 4.411688 3.751011 15 H 2.751760 4.620663 4.411715 3.040416 2.480062 16 H 3.482210 5.245976 4.327838 2.413762 3.703986 11 12 13 14 15 11 H 0.000000 12 H 2.866790 0.000000 13 H 5.245954 3.703972 0.000000 14 H 4.620682 2.480033 1.824636 0.000000 15 H 3.652694 3.750912 4.335800 3.500141 0.000000 16 H 4.172239 4.870188 4.419730 4.335757 1.824636 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): 4.9028378 2.7402682 2.0133086 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 221.9442014419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.680347134 A.U. after 10 cycles Convg = 0.2877D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037917 -0.000400050 -0.000187210 2 6 -0.000090322 -0.000580836 0.000032691 3 6 0.002444661 0.000952478 0.000129922 4 6 -0.002444690 0.000952571 0.000129498 5 6 0.000090431 -0.000581065 0.000032679 6 6 0.000037847 -0.000399860 -0.000186716 7 1 -0.000000417 -0.000028539 -0.000025285 8 1 -0.000206164 -0.000135493 -0.000174513 9 1 0.000206204 -0.000135559 -0.000174582 10 1 -0.000005838 -0.000053257 -0.000009125 11 1 0.000000452 -0.000028540 -0.000025162 12 1 0.000005777 -0.000053347 -0.000009180 13 1 0.000210613 0.000064294 0.000020539 14 1 0.000424024 0.000181440 0.000212965 15 1 -0.000424061 0.000181494 0.000213002 16 1 -0.000210600 0.000064268 0.000020476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444690 RMS 0.000571782 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 9.01324 # 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 0.791522 1.158377 -0.219379 2 6 0 1.398445 -0.052261 0.448735 3 6 0 1.833312 -1.113102 -0.195919 4 6 0 -1.833294 -1.113118 -0.195957 5 6 0 -1.398444 -0.052289 0.448727 6 6 0 -0.791541 1.158383 -0.219346 7 1 0 1.144088 2.057197 0.273311 8 1 0 1.436348 -0.031527 1.524112 9 1 0 -1.436343 -0.031590 1.524105 10 1 0 -1.131926 1.201893 -1.246653 11 1 0 -1.144081 2.057176 0.273412 12 1 0 1.131865 1.201824 -1.246703 13 1 0 2.233729 -1.965209 0.319470 14 1 0 1.797589 -1.178855 -1.268254 15 1 0 -1.797576 -1.178839 -1.268294 16 1 0 -2.233693 -1.965247 0.319409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.499099 1.315322 0.000000 4 C 3.471296 3.461963 3.666606 0.000000 5 C 2.589986 2.796889 3.461956 1.315322 0.000000 6 C 1.583064 2.589987 3.471318 2.499102 1.510092 7 H 1.083940 2.131968 3.278110 4.374462 3.308348 8 H 2.207132 1.076245 2.070240 3.849551 3.031984 9 H 3.069062 3.031974 3.849519 2.070239 1.076245 10 H 2.181018 3.293937 3.905878 2.637263 2.125633 11 H 2.190261 3.308309 4.374450 3.278123 2.131966 12 H 1.083104 2.125630 2.637244 3.905790 3.293895 13 H 3.482400 2.091358 1.073334 4.187171 4.107146 14 H 2.752265 2.092027 1.074942 3.786483 3.798921 15 H 3.642283 3.798936 3.786510 1.074942 2.092028 16 H 4.381695 4.107149 4.187153 1.073334 2.091357 6 7 8 9 10 6 C 0.000000 7 H 2.190260 0.000000 8 H 3.069043 2.452078 0.000000 9 H 2.207131 3.547695 2.872691 0.000000 10 H 1.083104 2.867417 3.974230 3.048156 0.000000 11 H 1.083939 2.288170 3.547612 2.452059 1.744206 12 H 2.181019 1.744206 3.048160 3.974214 2.263792 13 H 4.381713 4.167637 2.413733 4.319659 4.879643 14 H 3.642319 3.643559 3.040422 4.424003 3.774982 15 H 2.752272 4.637010 4.424039 3.040422 2.472133 16 H 3.482402 5.252770 4.319698 2.413730 3.700976 11 12 13 14 15 11 H 0.000000 12 H 2.867457 0.000000 13 H 5.252743 3.700959 0.000000 14 H 4.637031 2.472101 1.824675 0.000000 15 H 3.643584 3.774870 4.403498 3.595165 0.000000 16 H 4.167644 4.879552 4.467423 4.403445 1.824675 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): 4.9373617 2.7045026 2.0002074 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 221.7429025205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.680724458 A.U. after 10 cycles Convg = 0.2833D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033500 -0.000376949 -0.000167037 2 6 -0.000035533 -0.000564317 -0.000007381 3 6 0.002232681 0.000910918 0.000145221 4 6 -0.002232722 0.000911039 0.000144735 5 6 0.000035666 -0.000564607 -0.000007401 6 6 0.000033420 -0.000376733 -0.000166458 7 1 -0.000001092 -0.000027635 -0.000020850 8 1 -0.000174721 -0.000128239 -0.000174986 9 1 0.000174768 -0.000128321 -0.000175079 10 1 -0.000005154 -0.000046601 -0.000007998 11 1 0.000001133 -0.000027639 -0.000020707 12 1 0.000005082 -0.000046706 -0.000008064 13 1 0.000196325 0.000061614 0.000020261 14 1 0.000377696 0.000171263 0.000212750 15 1 -0.000377738 0.000171330 0.000212807 16 1 -0.000196312 0.000061583 0.000020187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232722 RMS 0.000527093 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 9.30408 # 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 0.791165 1.154337 -0.221065 2 6 0 1.397125 -0.055557 0.449206 3 6 0 1.857555 -1.106025 -0.194725 4 6 0 -1.857538 -1.106040 -0.194769 5 6 0 -1.397122 -0.055587 0.449198 6 6 0 -0.791185 1.154346 -0.221025 7 1 0 1.144058 2.053510 0.270980 8 1 0 1.414166 -0.042521 1.525221 9 1 0 -1.414153 -0.042595 1.525213 10 1 0 -1.132545 1.196318 -1.248066 11 1 0 -1.144046 2.053487 0.271101 12 1 0 1.132475 1.196233 -1.248126 13 1 0 2.258104 -1.957197 0.322108 14 1 0 1.844432 -1.163537 -1.268021 15 1 0 -1.844425 -1.163512 -1.268067 16 1 0 -2.258066 -1.957238 0.322037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510064 0.000000 3 C 2.499423 1.315343 0.000000 4 C 3.482187 3.480094 3.715093 0.000000 5 C 2.588777 2.794247 3.480083 1.315343 0.000000 6 C 1.582351 2.588779 3.482211 2.499428 1.510065 7 H 1.084045 2.131659 3.272403 4.382837 3.307211 8 H 2.206833 1.076228 2.070229 3.846230 3.010205 9 H 3.057051 3.010190 3.846186 2.070228 1.076228 10 H 2.181091 3.293502 3.918037 2.633610 2.125552 11 H 2.189917 3.307164 4.382821 3.272417 2.131657 12 H 1.083098 2.125548 2.633588 3.917933 3.293451 13 H 3.482613 2.091333 1.073336 4.234400 4.122250 14 H 2.752822 2.092026 1.074915 3.854836 3.831979 15 H 3.662646 3.832002 3.854870 1.074916 2.092027 16 H 4.390293 4.122255 4.234377 1.073336 2.091332 6 7 8 9 10 6 C 0.000000 7 H 2.189916 0.000000 8 H 3.057031 2.457523 0.000000 9 H 2.206831 3.537117 2.828319 0.000000 10 H 1.083099 2.867962 3.963783 3.050456 0.000000 11 H 1.084045 2.288104 3.537020 2.457501 1.744345 12 H 2.181091 1.744346 3.050461 3.963763 2.265020 13 H 4.390314 4.162870 2.413648 4.312614 4.889438 14 H 3.662685 3.634341 3.040395 4.435881 3.798908 15 H 2.752830 4.652841 4.435931 3.040395 2.464948 16 H 3.482615 5.259578 4.312665 2.413644 3.698234 11 12 13 14 15 11 H 0.000000 12 H 2.868010 0.000000 13 H 5.259545 3.698215 0.000000 14 H 4.652863 2.464912 1.824700 0.000000 15 H 3.634371 3.798780 4.470943 3.688857 0.000000 16 H 4.162878 4.889331 4.516171 4.470877 1.824700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739910 2.6687449 1.9867404 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 221.5392989286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.681068955 A.U. after 10 cycles Convg = 0.2756D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 1.15D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028761 -0.000355584 -0.000147331 2 6 0.000023245 -0.000542143 -0.000041592 3 6 0.002027690 0.000865646 0.000156310 4 6 -0.002027741 0.000865806 0.000155742 5 6 -0.000023083 -0.000542512 -0.000041623 6 6 0.000028667 -0.000355332 -0.000146638 7 1 -0.000001730 -0.000026584 -0.000017096 8 1 -0.000143593 -0.000119571 -0.000170235 9 1 0.000143647 -0.000119673 -0.000170358 10 1 -0.000004257 -0.000040666 -0.000007001 11 1 0.000001779 -0.000026591 -0.000016925 12 1 0.000004172 -0.000040791 -0.000007083 13 1 0.000182682 0.000059285 0.000020032 14 1 0.000332191 0.000159691 0.000206887 15 1 -0.000332239 0.000159774 0.000206968 16 1 -0.000182669 0.000059247 0.000019944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027741 RMS 0.000483618 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 9.59493 # 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 0.790825 1.150145 -0.222683 2 6 0 1.396321 -0.058936 0.449432 3 6 0 1.881889 -1.098751 -0.193375 4 6 0 -1.881873 -1.098764 -0.193426 5 6 0 -1.396315 -0.058971 0.449423 6 6 0 -0.790847 1.150157 -0.222635 7 1 0 1.143928 2.049634 0.268865 8 1 0 1.393500 -0.053660 1.525617 9 1 0 -1.393479 -0.053749 1.525608 10 1 0 -1.133111 1.190923 -1.249419 11 1 0 -1.143908 2.049609 0.269012 12 1 0 1.133028 1.190819 -1.249492 13 1 0 2.283114 -1.948815 0.324761 14 1 0 1.890445 -1.147952 -1.267098 15 1 0 -1.890446 -1.147917 -1.267152 16 1 0 -2.283073 -1.948859 0.324677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510047 0.000000 3 C 2.499763 1.315367 0.000000 4 C 3.493103 3.498723 3.763762 0.000000 5 C 2.587909 2.792636 3.498707 1.315367 0.000000 6 C 1.581672 2.587911 3.493130 2.499768 1.510048 7 H 1.084150 2.131285 3.266585 4.391082 3.306305 8 H 2.206563 1.076202 2.070186 3.843881 2.990199 9 H 3.045828 2.990178 3.843821 2.070185 1.076202 10 H 2.181142 3.293368 3.930402 2.630292 2.125459 11 H 2.189519 3.306248 4.391061 3.266603 2.131283 12 H 1.083095 2.125454 2.630267 3.930279 3.293306 13 H 3.482840 2.091312 1.073338 4.282314 4.138266 14 H 2.753402 2.092031 1.074884 3.922446 3.864598 15 H 3.682556 3.864631 3.922490 1.074885 2.092032 16 H 4.399123 4.138274 4.282286 1.073338 2.091310 6 7 8 9 10 6 C 0.000000 7 H 2.189517 0.000000 8 H 3.045806 2.462835 0.000000 9 H 2.206560 3.527330 2.786979 0.000000 10 H 1.083095 2.868359 3.953932 3.052503 0.000000 11 H 1.084150 2.287837 3.527214 2.462810 1.744446 12 H 2.181143 1.744446 3.052508 3.953905 2.266139 13 H 4.399148 4.157939 2.413520 4.307046 4.899652 14 H 3.682600 3.625056 3.040344 4.447544 3.822636 15 H 2.753412 4.668095 4.447613 3.040344 2.458464 16 H 3.482843 5.266442 4.307114 2.413516 3.695731 11 12 13 14 15 11 H 0.000000 12 H 2.868417 0.000000 13 H 5.266401 3.695709 0.000000 14 H 4.668119 2.458422 1.824715 0.000000 15 H 3.625091 3.822485 4.538086 3.780892 0.000000 16 H 4.157949 4.899524 4.566187 4.538002 1.824715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0128023 2.6328885 1.9728653 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 221.3311581328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.681381444 A.U. after 10 cycles Convg = 0.2656D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023930 -0.000334780 -0.000128881 2 6 0.000079390 -0.000515851 -0.000069214 3 6 0.001827728 0.000817212 0.000163332 4 6 -0.001827789 0.000817422 0.000162654 5 6 -0.000079194 -0.000516324 -0.000069260 6 6 0.000023815 -0.000334476 -0.000128031 7 1 -0.000002269 -0.000025361 -0.000013995 8 1 -0.000114503 -0.000110158 -0.000161829 9 1 0.000114566 -0.000110287 -0.000161992 10 1 -0.000003283 -0.000035429 -0.000006125 11 1 0.000002329 -0.000025372 -0.000013786 12 1 0.000003181 -0.000035583 -0.000006227 13 1 0.000168922 0.000057104 0.000019736 14 1 0.000288611 0.000147360 0.000196935 15 1 -0.000288666 0.000147466 0.000197051 16 1 -0.000168907 0.000057056 0.000019631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827789 RMS 0.000441183 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 9.88577 # 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 0.790505 1.145782 -0.224234 2 6 0 1.396085 -0.062381 0.449439 3 6 0 1.906307 -1.091282 -0.191892 4 6 0 -1.906292 -1.091293 -0.191952 5 6 0 -1.396076 -0.062421 0.449429 6 6 0 -0.790528 1.145799 -0.224173 7 1 0 1.143696 2.045578 0.266923 8 1 0 1.374474 -0.064879 1.525388 9 1 0 -1.374439 -0.064989 1.525377 10 1 0 -1.133610 1.185662 -1.250718 11 1 0 -1.143665 2.045548 0.267107 12 1 0 1.133508 1.185530 -1.250810 13 1 0 2.308787 -1.940039 0.327415 14 1 0 1.935522 -1.132148 -1.265569 15 1 0 -1.935535 -1.132097 -1.265632 16 1 0 -2.308742 -1.940089 0.327314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510040 0.000000 3 C 2.500103 1.315396 0.000000 4 C 3.504036 3.517917 3.812599 0.000000 5 C 2.587415 2.792161 3.517894 1.315396 0.000000 6 C 1.581033 2.587418 3.504068 2.500109 1.510041 7 H 1.084256 2.130846 3.260671 4.399199 3.305663 8 H 2.206331 1.076168 2.070120 3.842683 2.972144 9 H 3.035472 2.972113 3.842601 2.070118 1.076169 10 H 2.181164 3.293555 3.942927 2.627270 2.125348 11 H 2.189065 3.305592 4.399171 3.260691 2.130842 12 H 1.083093 2.125341 2.627241 3.942777 3.293477 13 H 3.483072 2.091295 1.073340 4.330936 4.155279 14 H 2.753981 2.092044 1.074852 3.989219 3.896804 15 H 3.701963 3.896851 3.989277 1.074852 2.092045 16 H 4.408191 4.155292 4.330899 1.073340 2.091294 6 7 8 9 10 6 C 0.000000 7 H 2.189064 0.000000 8 H 3.035447 2.468000 0.000000 9 H 2.206328 3.518409 2.748913 0.000000 10 H 1.083093 2.868590 3.944756 3.054314 0.000000 11 H 1.084256 2.287360 3.518266 2.467968 1.744505 12 H 2.181165 1.744506 3.054318 3.944720 2.267118 13 H 4.408219 4.152859 2.413360 4.303148 4.910255 14 H 3.702013 3.615725 3.040276 4.459154 3.846042 15 H 2.753994 4.682734 4.459249 3.040276 2.452613 16 H 3.483076 5.273378 4.303240 2.413354 3.693433 11 12 13 14 15 11 H 0.000000 12 H 2.868662 0.000000 13 H 5.273326 3.693407 0.000000 14 H 4.682760 2.452565 1.824722 0.000000 15 H 3.615767 3.845860 4.604870 3.871057 0.000000 16 H 4.152871 4.910098 4.617529 4.604762 1.824723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0538362 2.5969203 1.9585877 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 221.1173904009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.681662890 A.U. after 10 cycles Convg = 0.2545D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019231 -0.000313562 -0.000112180 2 6 0.000127996 -0.000487042 -0.000090236 3 6 0.001632103 0.000766361 0.000166698 4 6 -0.001632172 0.000766645 0.000165866 5 6 -0.000127757 -0.000487658 -0.000090300 6 6 0.000019087 -0.000313182 -0.000111110 7 1 -0.000002672 -0.000023961 -0.000011473 8 1 -0.000088591 -0.000100569 -0.000151421 9 1 0.000088664 -0.000100735 -0.000151641 10 1 -0.000002346 -0.000030816 -0.000005347 11 1 0.000002748 -0.000023977 -0.000011209 12 1 0.000002218 -0.000031010 -0.000005479 13 1 0.000154618 0.000054890 0.000019283 14 1 0.000247780 0.000134826 0.000184616 15 1 -0.000247842 0.000134963 0.000184780 16 1 -0.000154602 0.000054826 0.000019154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632172 RMS 0.000399778 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 10.17661 # 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 0.790206 1.141239 -0.225722 2 6 0 1.396425 -0.065878 0.449256 3 6 0 1.930786 -1.083617 -0.190295 4 6 0 -1.930774 -1.083626 -0.190369 5 6 0 -1.396411 -0.065927 0.449244 6 6 0 -0.790232 1.141261 -0.225643 7 1 0 1.143362 2.041350 0.265113 8 1 0 1.357086 -0.076147 1.524618 9 1 0 -1.357033 -0.076286 1.524605 10 1 0 -1.134035 1.180492 -1.251971 11 1 0 -1.143316 2.041315 0.265350 12 1 0 1.133908 1.180320 -1.252090 13 1 0 2.335086 -1.930867 0.330065 14 1 0 1.979616 -1.116144 -1.263513 15 1 0 -1.979644 -1.116069 -1.263588 16 1 0 -2.335036 -1.930924 0.329940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500433 1.315432 0.000000 4 C 3.514969 3.537680 3.861560 0.000000 5 C 2.587300 2.792836 3.537646 1.315431 0.000000 6 C 1.580438 2.587304 3.515007 2.500441 1.510043 7 H 1.084361 2.130343 3.254667 4.407182 3.305294 8 H 2.206144 1.076131 2.070038 3.842683 2.956057 9 H 3.025995 2.956013 3.842571 2.070035 1.076131 10 H 2.181154 3.294061 3.955563 2.624504 2.125214 11 H 2.188560 3.305203 4.407144 3.254692 2.130339 12 H 1.083092 2.125206 2.624468 3.955373 3.293962 13 H 3.483301 2.091285 1.073343 4.380209 4.173281 14 H 2.754538 2.092068 1.074821 4.055101 3.928619 15 H 3.720843 3.928686 4.055179 1.074821 2.092069 16 H 4.417475 4.173300 4.380162 1.073343 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.188558 0.000000 8 H 3.025966 2.473019 0.000000 9 H 2.206139 3.510367 2.714118 0.000000 10 H 1.083093 2.868651 3.936276 3.055911 0.000000 11 H 1.084361 2.286678 3.510186 2.472980 1.744524 12 H 2.181154 1.744525 3.055916 3.936226 2.267943 13 H 4.417510 4.147642 2.413178 4.300946 4.921198 14 H 3.720901 3.606353 3.040200 4.470808 3.869042 15 H 2.754555 4.696742 4.470939 3.040199 2.447322 16 H 3.483306 5.280381 4.301072 2.413171 3.691309 11 12 13 14 15 11 H 0.000000 12 H 2.868743 0.000000 13 H 5.280312 3.691277 0.000000 14 H 4.696772 2.447263 1.824726 0.000000 15 H 3.606407 3.868816 4.671244 3.959259 0.000000 16 H 4.147656 4.920999 4.670123 4.671101 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0971056 2.5609017 1.9439509 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 220.8979276609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.681914388 A.U. after 10 cycles Convg = 0.2430D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.21D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014852 -0.000291247 -0.000097436 2 6 0.000166262 -0.000457174 -0.000105240 3 6 0.001440942 0.000713938 0.000166981 4 6 -0.001441017 0.000714327 0.000165925 5 6 -0.000165963 -0.000457997 -0.000105327 6 6 0.000014663 -0.000290753 -0.000096044 7 1 -0.000002926 -0.000022393 -0.000009433 8 1 -0.000066359 -0.000091226 -0.000140483 9 1 0.000066445 -0.000091445 -0.000140790 10 1 -0.000001524 -0.000026718 -0.000004643 11 1 0.000003024 -0.000022417 -0.000009090 12 1 0.000001360 -0.000026970 -0.000004817 13 1 0.000139647 0.000052484 0.000018633 14 1 0.000210141 0.000122506 0.000171528 15 1 -0.000210213 0.000122689 0.000171766 16 1 -0.000139630 0.000052396 0.000018469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441017 RMS 0.000359488 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 = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 10.46745 # 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 0.789928 1.136513 -0.227157 2 6 0 1.397310 -0.069424 0.448907 3 6 0 1.955295 -1.075758 -0.188598 4 6 0 -1.955286 -1.075762 -0.188691 5 6 0 -1.397288 -0.069486 0.448894 6 6 0 -0.789958 1.136545 -0.227050 7 1 0 1.142936 2.036960 0.263398 8 1 0 1.341239 -0.087460 1.523384 9 1 0 -1.341158 -0.087646 1.523366 10 1 0 -1.134391 1.175381 -1.253184 11 1 0 -1.142867 2.036916 0.263715 12 1 0 1.134226 1.175149 -1.253344 13 1 0 2.361932 -1.921305 0.332714 14 1 0 2.022732 -1.099936 -1.260999 15 1 0 -2.022784 -1.099827 -1.261092 16 1 0 -2.361874 -1.921374 0.332554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500742 1.315473 0.000000 4 C 3.525881 3.557970 3.910581 0.000000 5 C 2.587546 2.794598 3.557920 1.315472 0.000000 6 C 1.579886 2.587551 3.525929 2.500752 1.510053 7 H 1.084465 2.129783 3.248576 4.415021 3.305187 8 H 2.206003 1.076090 2.069947 3.843828 2.941833 9 H 3.017354 2.941769 3.843669 2.069943 1.076091 10 H 2.181112 3.294870 3.968266 2.621957 2.125059 11 H 2.188008 3.305067 4.414967 3.248609 2.129777 12 H 1.083094 2.125049 2.621912 3.968019 3.294737 13 H 3.483518 2.091282 1.073345 4.430031 4.192191 14 H 2.755057 2.092101 1.074792 4.120080 3.960063 15 H 3.739196 3.960161 4.120187 1.074793 2.092104 16 H 4.426940 4.192221 4.429968 1.073345 2.091279 6 7 8 9 10 6 C 0.000000 7 H 2.188005 0.000000 8 H 3.017318 2.477913 0.000000 9 H 2.205996 3.503169 2.682397 0.000000 10 H 1.083094 2.868547 3.928466 3.057322 0.000000 11 H 1.084465 2.285803 3.502931 2.477862 1.744505 12 H 2.181113 1.744506 3.057328 3.928396 2.268618 13 H 4.426984 4.142297 2.412985 4.300330 4.932425 14 H 3.739267 3.596936 3.040120 4.482542 3.891601 15 H 2.755079 4.710126 4.482727 3.040120 2.442515 16 H 3.483525 5.287427 4.300507 2.412976 3.689332 11 12 13 14 15 11 H 0.000000 12 H 2.868669 0.000000 13 H 5.287333 3.689291 0.000000 14 H 4.710161 2.442440 1.824726 0.000000 15 H 3.597005 3.891310 4.737170 4.045516 0.000000 16 H 4.142315 4.932164 4.723805 4.736976 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1426075 2.5249415 1.9290217 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 220.6734729089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682137104 A.U. after 10 cycles Convg = 0.2321D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 3.62D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010915 -0.000267488 -0.000084626 2 6 0.000193430 -0.000427357 -0.000115160 3 6 0.001254785 0.000660721 0.000164803 4 6 -0.001254863 0.000661277 0.000163407 5 6 -0.000193048 -0.000428495 -0.000115282 6 6 0.000010658 -0.000266818 -0.000082744 7 1 -0.000003033 -0.000020677 -0.000007779 8 1 -0.000047761 -0.000082370 -0.000130096 9 1 0.000047864 -0.000082670 -0.000130540 10 1 -0.000000859 -0.000023016 -0.000003982 11 1 0.000003164 -0.000020712 -0.000007316 12 1 0.000000639 -0.000023359 -0.000004223 13 1 0.000124117 0.000049766 0.000017796 14 1 0.000175770 0.000110654 0.000158901 15 1 -0.000175851 0.000110905 0.000159259 16 1 -0.000124098 0.000049639 0.000017581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254863 RMS 0.000320447 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 10.75830 # 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 0.789670 1.131607 -0.228553 2 6 0 1.398687 -0.073018 0.448414 3 6 0 1.979799 -1.067703 -0.186805 4 6 0 -1.979795 -1.067700 -0.186928 5 6 0 -1.398654 -0.073101 0.448397 6 6 0 -0.789706 1.131654 -0.228403 7 1 0 1.142429 2.032417 0.261744 8 1 0 1.326777 -0.098839 1.521746 9 1 0 -1.326654 -0.099096 1.521719 10 1 0 -1.134690 1.170310 -1.254363 11 1 0 -1.142325 2.032358 0.262188 12 1 0 1.134464 1.169984 -1.254587 13 1 0 2.389219 -1.911373 0.335375 14 1 0 2.064919 -1.083509 -1.258079 15 1 0 -2.065009 -1.083345 -1.258198 16 1 0 -2.389148 -1.911459 0.335159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510069 0.000000 3 C 2.501023 1.315519 0.000000 4 C 3.536753 3.578714 3.959594 0.000000 5 C 2.588116 2.797341 3.578639 1.315519 0.000000 6 C 1.579376 2.588123 3.536815 2.501038 1.510069 7 H 1.084569 2.129172 3.242396 4.422705 3.305321 8 H 2.205907 1.076049 2.069851 3.845995 2.929285 9 H 3.009470 2.929189 3.845762 2.069846 1.076049 10 H 2.181042 3.295954 3.981008 2.619601 2.124886 11 H 2.187415 3.305153 4.422627 3.242441 2.129164 12 H 1.083098 2.124871 2.619540 3.980670 3.295770 13 H 3.483719 2.091286 1.073347 4.480275 4.211887 14 H 2.755525 2.092145 1.074766 4.184175 3.991155 15 H 3.757043 3.991300 4.184327 1.074767 2.092149 16 H 4.436542 4.211934 4.480186 1.073347 2.091282 6 7 8 9 10 6 C 0.000000 7 H 2.187411 0.000000 8 H 3.009424 2.482708 0.000000 9 H 2.205898 3.496749 2.653431 0.000000 10 H 1.083098 2.868289 3.921267 3.058574 0.000000 11 H 1.084568 2.284753 3.496419 2.482639 1.744452 12 H 2.181044 1.744453 3.058581 3.921166 2.269154 13 H 4.436600 4.136833 2.412787 4.301101 4.943882 14 H 3.757135 3.587457 3.040042 4.494342 3.913721 15 H 2.755557 4.722907 4.494613 3.040042 2.438128 16 H 3.483727 5.294486 4.301358 2.412774 3.687485 11 12 13 14 15 11 H 0.000000 12 H 2.868460 0.000000 13 H 5.294353 3.687430 0.000000 14 H 4.722949 2.438029 1.824725 0.000000 15 H 3.587552 3.913327 4.802629 4.129928 0.000000 16 H 4.136858 4.943523 4.778367 4.802356 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1903362 2.4891686 1.9138763 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 220.4451814457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682332220 A.U. after 10 cycles Convg = 0.2225D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 3.57D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 1.18D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007480 -0.000242246 -0.000073593 2 6 0.000210313 -0.000398233 -0.000121019 3 6 0.001074270 0.000607290 0.000160739 4 6 -0.001074344 0.000608120 0.000158800 5 6 -0.000209804 -0.000399884 -0.000121196 6 6 0.000007113 -0.000241290 -0.000070926 7 1 -0.000003005 -0.000018831 -0.000006439 8 1 -0.000032385 -0.000074076 -0.000120853 9 1 0.000032512 -0.000074507 -0.000121534 10 1 -0.000000361 -0.000019599 -0.000003338 11 1 0.000003191 -0.000018884 -0.000005783 12 1 0.000000054 -0.000020089 -0.000003685 13 1 0.000108259 0.000046671 0.000016822 14 1 0.000144457 0.000099358 0.000147458 15 1 -0.000144550 0.000099722 0.000148025 16 1 -0.000108240 0.000046477 0.000016524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074344 RMS 0.000282812 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 11.04915 # 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 0.789429 1.126527 -0.229928 2 6 0 1.400495 -0.076665 0.447791 3 6 0 2.004265 -1.059452 -0.184916 4 6 0 -2.004269 -1.059437 -0.185089 5 6 0 -1.400441 -0.076782 0.447768 6 6 0 -0.789476 1.126599 -0.229705 7 1 0 1.141856 2.027729 0.260115 8 1 0 1.313524 -0.110307 1.519748 9 1 0 -1.313329 -0.110687 1.519707 10 1 0 -1.134950 1.165278 -1.255505 11 1 0 -1.141691 2.027646 0.260774 12 1 0 1.134621 1.164790 -1.255837 13 1 0 2.416841 -1.901088 0.338065 14 1 0 2.106244 -1.066839 -1.254785 15 1 0 -2.106396 -1.066582 -1.254947 16 1 0 -2.416748 -1.901205 0.337757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.501271 1.315571 0.000000 4 C 3.547563 3.599833 4.008534 0.000000 5 C 2.588969 2.800936 3.599716 1.315571 0.000000 6 C 1.578905 2.588980 3.547650 2.501293 1.510091 7 H 1.084671 2.128518 3.236123 4.430226 3.305671 8 H 2.205856 1.076006 2.069753 3.849035 2.918197 9 H 3.002251 2.918048 3.848679 2.069747 1.076007 10 H 2.180951 3.297290 3.993777 2.617415 2.124697 11 H 2.186785 3.305421 4.430108 3.236189 2.128506 12 H 1.083103 2.124676 2.617328 3.993285 3.297016 13 H 3.483897 2.091296 1.073349 4.530815 4.232230 14 H 2.755937 2.092198 1.074744 4.247426 4.021908 15 H 3.774414 4.022131 4.247653 1.074746 2.092203 16 H 4.446234 4.232304 4.530683 1.073349 2.091291 6 7 8 9 10 6 C 0.000000 7 H 2.186779 0.000000 8 H 3.002188 2.487437 0.000000 9 H 2.205843 3.491036 2.626853 0.000000 10 H 1.083103 2.867887 3.914610 3.059690 0.000000 11 H 1.084671 2.283547 3.490551 2.487336 1.744369 12 H 2.180953 1.744371 3.059698 3.914454 2.269572 13 H 4.446316 4.131255 2.412588 4.303020 4.955531 14 H 3.774541 3.577894 3.039966 4.506164 3.935440 15 H 2.755983 4.735116 4.506579 3.039966 2.434113 16 H 3.483909 5.301529 4.303411 2.412569 3.685757 11 12 13 14 15 11 H 0.000000 12 H 2.868140 0.000000 13 H 5.301328 3.685678 0.000000 14 H 4.735171 2.433972 1.824723 0.000000 15 H 3.578032 3.934872 4.867624 4.212640 0.000000 16 H 4.131291 4.955006 4.833589 4.867218 1.824725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2402915 2.4537091 1.8985885 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 220.2143581294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682500893 A.U. after 10 cycles Convg = 0.2142D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004559 -0.000215710 -0.000064177 2 6 0.000218587 -0.000369972 -0.000123723 3 6 0.000899935 0.000553939 0.000155289 4 6 -0.000899987 0.000555262 0.000152421 5 6 -0.000217876 -0.000372522 -0.000123994 6 6 0.000004004 -0.000214260 -0.000060166 7 1 -0.000002857 -0.000016871 -0.000005379 8 1 -0.000019658 -0.000066286 -0.000112904 9 1 0.000019816 -0.000066943 -0.000114027 10 1 -0.000000026 -0.000016367 -0.000002676 11 1 0.000003135 -0.000016957 -0.000004391 12 1 -0.000000429 -0.000017107 -0.000003210 13 1 0.000092336 0.000043197 0.000015771 14 1 0.000115848 0.000088579 0.000137433 15 1 -0.000115949 0.000089137 0.000138399 16 1 -0.000092320 0.000042880 0.000015333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899987 RMS 0.000246759 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 11.34000 # 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 0.789202 1.121277 -0.231309 2 6 0 1.402673 -0.080363 0.447050 3 6 0 2.028665 -1.051006 -0.182920 4 6 0 -2.028684 -1.050969 -0.183182 5 6 0 -1.402584 -0.080546 0.447017 6 6 0 -0.789269 1.121396 -0.230951 7 1 0 1.141240 2.022906 0.258452 8 1 0 1.301319 -0.121879 1.517423 9 1 0 -1.300993 -0.122486 1.517352 10 1 0 -1.135205 1.160308 -1.256593 11 1 0 -1.140964 2.022778 0.259508 12 1 0 1.134685 1.159523 -1.257127 13 1 0 2.444704 -1.890467 0.340817 14 1 0 2.146772 -1.049915 -1.251135 15 1 0 -2.147039 -1.049485 -1.251372 16 1 0 -2.444569 -1.890639 0.340340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510118 0.000000 3 C 2.501484 1.315627 0.000000 4 C 3.558292 3.621254 4.057349 0.000000 5 C 2.590063 2.805257 3.621061 1.315626 0.000000 6 C 1.578471 2.590081 3.558425 2.501519 1.510118 7 H 1.084773 2.127829 3.229747 4.437585 3.306222 8 H 2.205848 1.075963 2.069655 3.852815 2.908362 9 H 2.995609 2.908115 3.852233 2.069646 1.075964 10 H 2.180842 3.298862 4.006589 2.615389 2.124498 11 H 2.186126 3.305823 4.437391 3.229851 2.127810 12 H 1.083109 2.124465 2.615255 4.005812 3.298425 13 H 3.484051 2.091312 1.073351 4.581542 4.253083 14 H 2.756287 2.092258 1.074725 4.309867 4.052323 15 H 3.791339 4.052690 4.310232 1.074728 2.092267 16 H 4.455973 4.253206 4.581333 1.073351 2.091304 6 7 8 9 10 6 C 0.000000 7 H 2.186116 0.000000 8 H 2.995514 2.492135 0.000000 9 H 2.205826 3.485977 2.602312 0.000000 10 H 1.083110 2.867340 3.908429 3.060689 0.000000 11 H 1.084772 2.282204 3.485205 2.491975 1.744262 12 H 2.180846 1.744264 3.060701 3.908172 2.269890 13 H 4.456098 4.125565 2.412391 4.305837 4.967363 14 H 3.791530 3.568218 3.039894 4.517934 3.956828 15 H 2.756360 4.746782 4.518612 3.039895 2.430437 16 H 3.484070 5.308538 4.306474 2.412362 3.684143 11 12 13 14 15 11 H 0.000000 12 H 2.867747 0.000000 13 H 5.308211 3.684021 0.000000 14 H 4.746861 2.430220 1.824720 0.000000 15 H 3.568438 3.955940 4.932182 4.293811 0.000000 16 H 4.125622 4.966533 4.889273 4.931533 1.824723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2924838 2.4186726 1.8832231 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 219.9822385641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682644233 A.U. after 10 cycles Convg = 0.2072D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-10 3.44D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 1.15D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002152 -0.000188226 -0.000056391 2 6 0.000220163 -0.000342310 -0.000123961 3 6 0.000732130 0.000500657 0.000148949 4 6 -0.000732109 0.000502951 0.000144348 5 6 -0.000219109 -0.000346596 -0.000124409 6 6 0.000001252 -0.000185843 -0.000049867 7 1 -0.000002589 -0.000014809 -0.000004627 8 1 -0.000009010 -0.000058843 -0.000106039 9 1 0.000009203 -0.000059927 -0.000108072 10 1 0.000000142 -0.000013208 -0.000001938 11 1 0.000003039 -0.000014957 -0.000003020 12 1 -0.000000868 -0.000014419 -0.000002829 13 1 0.000076568 0.000039405 0.000014713 14 1 0.000089556 0.000078178 0.000128663 15 1 -0.000089646 0.000079107 0.000130464 16 1 -0.000076570 0.000038840 0.000014016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732130 RMS 0.000212482 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 = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 11.63086 # 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 0.788980 1.115850 -0.232746 2 6 0 1.405179 -0.084101 0.446201 3 6 0 2.052972 -1.042369 -0.180788 4 6 0 -2.053020 -1.042286 -0.181234 5 6 0 -1.405013 -0.084418 0.446146 6 6 0 -0.789089 1.116066 -0.232107 7 1 0 1.140623 2.017966 0.256625 8 1 0 1.290048 -0.133523 1.514799 9 1 0 -1.289448 -0.134603 1.514665 10 1 0 -1.135522 1.155489 -1.257570 11 1 0 -1.140116 2.017743 0.258509 12 1 0 1.134605 1.154083 -1.258524 13 1 0 2.472734 -1.879511 0.343692 14 1 0 2.186539 -1.032758 -1.247121 15 1 0 -2.187045 -1.031969 -1.247508 16 1 0 -2.472513 -1.879800 0.342867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510150 0.000000 3 C 2.501657 1.315686 0.000000 4 C 3.568917 3.642929 4.105992 0.000000 5 C 2.591359 2.810192 3.642579 1.315686 0.000000 6 C 1.578069 2.591392 3.569144 2.501718 1.510150 7 H 1.084873 2.127113 3.223253 4.444797 3.306993 8 H 2.205882 1.075918 2.069558 3.857264 2.899619 9 H 2.989471 2.899168 3.856212 2.069542 1.075921 10 H 2.180721 3.300693 4.019519 2.613526 2.124298 11 H 2.185441 3.306282 4.444444 3.223437 2.127078 12 H 1.083116 2.124240 2.613295 4.018152 3.299916 13 H 3.484178 2.091334 1.073353 4.632380 4.274316 14 H 2.756565 2.092323 1.074708 4.371507 4.082371 15 H 3.807833 4.083035 4.372156 1.074714 2.092341 16 H 4.465712 4.274542 4.632011 1.073352 2.091320 6 7 8 9 10 6 C 0.000000 7 H 2.185423 0.000000 8 H 2.989309 2.496845 0.000000 9 H 2.205844 3.481589 2.579496 0.000000 10 H 1.083117 2.866617 3.902688 3.061587 0.000000 11 H 1.084872 2.280741 3.480217 2.496562 1.744132 12 H 2.180728 1.744136 3.061604 3.902220 2.270128 13 H 4.465928 4.119760 2.412200 4.309280 4.979435 14 H 3.808157 3.558386 3.039823 4.529529 3.978018 15 H 2.756696 4.757930 4.530753 3.039827 2.427091 16 H 3.484211 5.315522 4.310426 2.412150 3.682651 11 12 13 14 15 11 H 0.000000 12 H 2.867343 0.000000 13 H 5.314935 3.682442 0.000000 14 H 4.758058 2.426720 1.824715 0.000000 15 H 3.558777 3.976468 4.996378 4.373585 0.000000 16 H 4.119859 4.977971 4.945248 4.995229 1.824720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3469335 2.3841478 1.8678337 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 219.7498798195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682763282 A.U. after 10 cycles Convg = 0.2002D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000310 -0.000160328 -0.000050782 2 6 0.000216797 -0.000314434 -0.000122178 3 6 0.000571040 0.000447038 0.000142452 4 6 -0.000570782 0.000451511 0.000134210 5 6 -0.000215110 -0.000322513 -0.000123007 6 6 -0.000001306 -0.000155962 -0.000038972 7 1 -0.000002170 -0.000012647 -0.000004359 8 1 0.000000028 -0.000051481 -0.000099673 9 1 0.000000179 -0.000053478 -0.000103839 10 1 0.000000096 -0.000009934 -0.000000981 11 1 0.000002985 -0.000012936 -0.000001449 12 1 -0.000001379 -0.000012143 -0.000002643 13 1 0.000061101 0.000035444 0.000013750 14 1 0.000065255 0.000067913 0.000120579 15 1 -0.000065254 0.000069638 0.000124376 16 1 -0.000061169 0.000034312 0.000012515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571040 RMS 0.000180238 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 = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 11.92172 # 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 0.788741 1.110210 -0.234378 2 6 0 1.407998 -0.087820 0.445260 3 6 0 2.077149 -1.033563 -0.178436 4 6 0 -2.077270 -1.033369 -0.179323 5 6 0 -1.407647 -0.088472 0.445150 6 6 0 -0.788954 1.110665 -0.233049 7 1 0 1.140122 2.012956 0.254239 8 1 0 1.279713 -0.145046 1.511922 9 1 0 -1.278439 -0.147294 1.511622 10 1 0 -1.136097 1.151110 -1.258241 11 1 0 -1.139045 2.012499 0.258163 12 1 0 1.134201 1.148173 -1.260231 13 1 0 2.500899 -1.868182 0.346860 14 1 0 2.225489 -1.015516 -1.242688 15 1 0 -2.226581 -1.013840 -1.243428 16 1 0 -2.500464 -1.868763 0.345187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510186 0.000000 3 C 2.501777 1.315747 0.000000 4 C 3.579383 3.664869 4.154419 0.000000 5 C 2.592821 2.815646 3.664132 1.315748 0.000000 6 C 1.577696 2.592888 3.579839 2.501904 1.510186 7 H 1.084972 2.126383 3.216598 4.451930 3.308107 8 H 2.205966 1.075872 2.069463 3.862481 2.891904 9 H 2.983801 2.890953 3.860277 2.069434 1.075880 10 H 2.180589 3.302920 4.032831 2.611861 2.124110 11 H 2.184739 3.306626 4.451182 3.216982 2.126309 12 H 1.083124 2.123992 2.611398 4.030017 3.301304 13 H 3.484271 2.091365 1.073355 4.683313 4.295785 14 H 2.756745 2.092386 1.074692 4.432245 4.111920 15 H 3.823864 4.113314 4.433587 1.074706 2.092428 16 H 4.475382 4.296260 4.682551 1.073353 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.184700 0.000000 8 H 2.983474 2.501645 0.000000 9 H 2.205886 3.478093 2.558153 0.000000 10 H 1.083126 2.865579 3.897430 3.062394 0.000000 11 H 1.084969 2.279170 3.475242 2.501060 1.743984 12 H 2.180605 1.743991 3.062421 3.896439 2.270301 13 H 4.475820 4.113822 2.412025 4.312949 4.992015 14 H 3.824511 3.548303 3.039751 4.540654 3.999346 15 H 2.757019 4.768563 4.543221 3.039766 2.424126 16 H 3.484338 5.322582 4.315346 2.411923 3.681319 11 12 13 14 15 11 H 0.000000 12 H 2.867094 0.000000 13 H 5.321349 3.680897 0.000000 14 H 4.768807 2.423379 1.824706 0.000000 15 H 3.549118 3.996179 5.060434 4.452071 0.000000 16 H 4.114029 4.988994 5.001364 5.058064 1.824719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4036616 2.3502080 1.8524658 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 219.5181678137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682859027 A.U. after 10 cycles Convg = 0.1931D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.29D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.10D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000704 -0.000133126 -0.000049734 2 6 0.000209976 -0.000284024 -0.000118500 3 6 0.000416901 0.000391686 0.000137643 4 6 -0.000415788 0.000402014 0.000120334 5 6 -0.000206996 -0.000301977 -0.000120299 6 6 -0.000004066 -0.000123757 -0.000024759 7 1 -0.000001490 -0.000010413 -0.000005236 8 1 0.000007750 -0.000043621 -0.000092278 9 1 -0.000007700 -0.000047922 -0.000102430 10 1 -0.000000352 -0.000006041 0.000000724 11 1 0.000003212 -0.000011082 0.000000912 12 1 -0.000002281 -0.000010750 -0.000002927 13 1 0.000045969 0.000031707 0.000013131 14 1 0.000042790 0.000057261 0.000111678 15 1 -0.000042345 0.000061016 0.000121173 16 1 -0.000046285 0.000029030 0.000010570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416901 RMS 0.000150453 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 = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 12.21257 # 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 0.788402 1.104186 -0.236758 2 6 0 1.411234 -0.091249 0.444278 3 6 0 2.101065 -1.024695 -0.175528 4 6 0 -2.101418 -1.024149 -0.177793 5 6 0 -1.410292 -0.092968 0.443988 6 6 0 -0.788946 1.105400 -0.233230 7 1 0 1.140191 2.008077 0.249669 8 1 0 1.270770 -0.155516 1.508948 9 1 0 -1.267350 -0.161489 1.508091 10 1 0 -1.137706 1.148401 -1.257784 11 1 0 -1.137304 2.006872 0.260090 12 1 0 1.132703 1.140585 -1.263067 13 1 0 2.529245 -1.856288 0.350981 14 1 0 2.263111 -0.998913 -1.237594 15 1 0 -2.266072 -0.994412 -1.239400 16 1 0 -2.528128 -1.857802 0.346638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510230 0.000000 3 C 2.501793 1.315807 0.000000 4 C 3.589477 3.687275 4.202484 0.000000 5 C 2.594389 2.821527 3.685315 1.315813 0.000000 6 C 1.577352 2.594567 3.590655 2.502127 1.510226 7 H 1.085073 2.125678 3.209638 4.459276 3.310153 8 H 2.206131 1.075817 2.069377 3.869272 2.885506 9 H 2.978683 2.882958 3.863408 2.069313 1.075845 10 H 2.180445 3.306182 4.047624 2.610574 2.123989 11 H 2.184043 3.306219 4.457263 3.210661 2.125481 12 H 1.083134 2.123681 2.609388 4.040227 3.301896 13 H 3.484305 2.091415 1.073358 4.734458 4.317164 14 H 2.756712 2.092424 1.074666 4.491428 4.140332 15 H 3.839169 4.144038 4.494956 1.074712 2.092548 16 H 4.484763 4.318428 4.732458 1.073353 2.091333 6 7 8 9 10 6 C 0.000000 7 H 2.183938 0.000000 8 H 2.977838 2.506785 0.000000 9 H 2.205919 3.476622 2.538127 0.000000 10 H 1.083140 2.863611 3.893039 3.063117 0.000000 11 H 1.085066 2.277519 3.469061 2.505236 1.743822 12 H 2.180490 1.743837 3.063169 3.890369 2.270429 13 H 4.485899 4.107682 2.411902 4.315714 5.006277 14 H 3.840824 3.537638 3.039663 4.550189 4.022054 15 H 2.757443 4.778587 4.557018 3.039723 2.421817 16 H 3.484476 5.330196 4.322079 2.411641 3.680312 11 12 13 14 15 11 H 0.000000 12 H 2.867646 0.000000 13 H 5.326899 3.679229 0.000000 14 H 4.779186 2.419901 1.824689 0.000000 15 H 3.539815 4.013782 5.125154 4.529186 0.000000 16 H 4.108234 4.998316 5.057375 5.118931 1.824728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4625634 2.3169819 1.8371905 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 219.2882871020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682932535 A.U. after 10 cycles Convg = 0.2422D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 3.25D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000247 -0.000110046 -0.000064203 2 6 0.000200754 -0.000241255 -0.000111935 3 6 0.000271618 0.000328352 0.000141540 4 6 -0.000266710 0.000359160 0.000094992 5 6 -0.000194726 -0.000292619 -0.000116928 6 6 -0.000008600 -0.000084318 0.000003161 7 1 -0.000000457 -0.000008984 -0.000010580 8 1 0.000013890 -0.000033081 -0.000077891 9 1 -0.000015116 -0.000044909 -0.000109910 10 1 -0.000001648 0.000000435 0.000006430 11 1 0.000005109 -0.000010992 0.000005964 12 1 -0.000005167 -0.000012374 -0.000003887 13 1 0.000030853 0.000029874 0.000013688 14 1 0.000022776 0.000044292 0.000096005 15 1 -0.000020028 0.000054741 0.000126643 16 1 -0.000032303 0.000021724 0.000006910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359160 RMS 0.000124120 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 12.50323 # 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 0.787511 1.097071 -0.242781 2 6 0 1.415482 -0.092709 0.443570 3 6 0 2.123041 -1.016747 -0.170381 4 6 0 -2.124419 -1.014666 -0.178573 5 6 0 -1.411946 -0.099134 0.442464 6 6 0 -0.789500 1.101618 -0.229611 7 1 0 1.143284 2.004620 0.234180 8 1 0 1.266583 -0.159182 1.506874 9 1 0 -1.253742 -0.181557 1.503429 10 1 0 -1.144507 1.154249 -1.251645 11 1 0 -1.132459 2.000109 0.273137 12 1 0 1.125894 1.124985 -1.271379 13 1 0 2.557070 -1.843202 0.359452 14 1 0 2.294760 -0.987788 -1.230769 15 1 0 -2.305935 -0.970866 -1.237007 16 1 0 -2.552965 -1.848853 0.343506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.501421 1.315835 0.000000 4 C 3.597623 3.710521 4.247468 0.000000 5 C 2.595781 2.827435 3.703204 1.315867 0.000000 6 C 1.577073 2.596446 3.601926 2.502654 1.510275 7 H 1.085224 2.125259 3.201914 4.468147 3.316378 8 H 2.206576 1.075735 2.069329 3.882201 2.882896 9 H 2.975039 2.873317 3.860291 2.069126 1.075857 10 H 2.180314 3.313940 4.069302 2.610729 2.124264 11 H 2.183560 3.301656 4.460539 3.205760 2.124525 12 H 1.083187 2.123132 2.606437 4.041889 3.297932 13 H 3.484139 2.091536 1.073374 4.784587 4.336098 14 H 2.755822 2.092296 1.074592 4.542794 4.162821 15 H 3.851526 4.176654 4.555834 1.074778 2.092787 16 H 4.492325 4.340809 4.777186 1.073353 2.091228 6 7 8 9 10 6 C 0.000000 7 H 2.183155 0.000000 8 H 2.971948 2.513363 0.000000 9 H 2.205785 3.483690 2.520427 0.000000 10 H 1.083214 2.857410 3.892028 3.063779 0.000000 11 H 1.085201 2.276081 3.455438 2.507588 1.743727 12 H 2.180495 1.743779 3.063914 3.881917 2.270675 13 H 4.496497 4.101246 2.412023 4.311848 5.028122 14 H 3.857537 3.525121 3.039477 4.551671 4.051828 15 H 2.758552 4.786963 4.577182 3.039755 2.421826 16 H 3.484760 5.340736 4.335592 2.411074 3.680609 11 12 13 14 15 11 H 0.000000 12 H 2.872547 0.000000 13 H 5.328331 3.676685 0.000000 14 H 4.789059 2.414893 1.824649 0.000000 15 H 3.533308 4.021345 5.192154 4.600730 0.000000 16 H 4.103327 4.998557 5.110062 5.169159 1.824804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5201720 2.2863121 1.8229002 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 219.0727898040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682987856 A.U. after 10 cycles Convg = 0.1975D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 3.28D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 1.05D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006752 -0.000094221 -0.000162285 2 6 0.000181249 -0.000119099 -0.000088398 3 6 0.000162518 0.000213077 0.000183869 4 6 -0.000139378 0.000336682 0.000008501 5 6 -0.000163366 -0.000320937 -0.000107785 6 6 -0.000026298 0.000004784 0.000093572 7 1 -0.000009230 -0.000033541 -0.000050195 8 1 0.000014438 -0.000005785 -0.000030418 9 1 -0.000023109 -0.000050705 -0.000162725 10 1 0.000003135 0.000018006 0.000059130 11 1 0.000026598 -0.000041803 0.000011497 12 1 -0.000027590 -0.000030082 0.000018709 13 1 0.000013517 0.000041160 0.000016079 14 1 0.000011491 0.000017267 0.000045932 15 1 0.000003471 0.000057080 0.000173697 16 1 -0.000020693 0.000008116 -0.000009178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336682 RMS 0.000108106 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 = 0.28483 NET REACTION COORDINATE UP TO THIS POINT = 12.78806 # 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 0.785389 1.089431 -0.255950 2 6 0 1.420715 -0.088665 0.443961 3 6 0 2.134372 -1.013573 -0.161516 4 6 0 -2.138518 -1.007491 -0.184823 5 6 0 -1.410373 -0.107507 0.440532 6 6 0 -0.791092 1.102634 -0.217701 7 1 0 1.152569 2.005616 0.196120 8 1 0 1.274312 -0.144422 1.508270 9 1 0 -1.236767 -0.209952 1.497373 10 1 0 -1.161752 1.179320 -1.233016 11 1 0 -1.121104 1.992355 0.309492 12 1 0 1.107848 1.094040 -1.290357 13 1 0 2.575936 -1.831140 0.375927 14 1 0 2.303884 -0.993981 -1.222458 15 1 0 -2.336668 -0.944394 -1.239377 16 1 0 -2.564139 -1.847731 0.329991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510439 0.000000 3 C 2.500259 1.315812 0.000000 4 C 3.598801 3.729309 4.272958 0.000000 5 C 2.595981 2.831153 3.707915 1.315764 0.000000 6 C 1.577001 2.597900 3.611071 2.503850 1.510372 7 H 1.085626 2.125875 3.194893 4.478301 3.330721 8 H 2.207693 1.075777 2.069615 3.906259 2.889457 9 H 2.975172 2.861223 3.842173 2.068576 1.075893 10 H 2.180389 3.330041 4.101381 2.614368 2.125677 11 H 2.183968 3.287792 4.455960 3.206018 2.123740 12 H 1.083512 2.122389 2.601935 4.022129 3.283463 13 H 3.483541 2.091741 1.073424 4.818600 4.343471 14 H 2.753283 2.092017 1.074577 4.561995 4.164982 15 H 3.853676 4.205214 4.599650 1.074863 2.092964 16 H 4.493282 4.357334 4.797229 1.073402 2.090879 6 7 8 9 10 6 C 0.000000 7 H 2.182760 0.000000 8 H 2.966483 2.521751 0.000000 9 H 2.205218 3.508693 2.511958 0.000000 10 H 1.083575 2.842759 3.898891 3.064429 0.000000 11 H 1.085561 2.276537 3.426501 2.504914 1.744136 12 H 2.180972 1.744301 3.064932 3.868986 2.271925 13 H 4.505142 4.096218 2.412766 4.292155 5.061806 14 H 3.870944 3.512189 3.039513 4.533033 4.090718 15 H 2.760970 4.789362 4.607461 3.039571 2.427062 16 H 3.485444 5.355383 4.361572 2.409776 3.684117 11 12 13 14 15 11 H 0.000000 12 H 2.886991 0.000000 13 H 5.318988 3.672664 0.000000 14 H 4.795374 2.407269 1.824742 0.000000 15 H 3.535688 4.002812 5.246828 4.640848 0.000000 16 H 4.102320 4.976247 5.140306 5.180408 1.825014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5541887 2.2690702 1.8149142 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 218.9466829965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683057242 A.U. after 10 cycles Convg = 0.9866D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.00D+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= 3.74D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-10 3.28D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-15 1.01D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017217 -0.000025021 -0.000470836 2 6 0.000157377 0.000160587 -0.000006836 3 6 0.000158094 0.000024519 0.000265592 4 6 -0.000162612 0.000269365 -0.000216342 5 6 -0.000032126 -0.000323851 -0.000065173 6 6 -0.000088277 0.000253309 0.000282932 7 1 -0.000090531 -0.000210111 -0.000209741 8 1 0.000022874 0.000059302 -0.000039465 9 1 -0.000008558 -0.000058150 -0.000244464 10 1 0.000063200 0.000042669 0.000317608 11 1 0.000134881 -0.000228757 -0.000044249 12 1 -0.000133087 -0.000081479 0.000216004 13 1 0.000000130 0.000075576 0.000005036 14 1 -0.000001386 -0.000034218 0.000051324 15 1 -0.000000182 0.000062731 0.000226728 16 1 -0.000002578 0.000013527 -0.000068117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470836 RMS 0.000162170 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 = 0.28165 NET REACTION COORDINATE UP TO THIS POINT = 13.06971 # 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 0.782487 1.082474 -0.270691 2 6 0 1.425761 -0.081974 0.444794 3 6 0 2.138264 -1.013403 -0.152180 4 6 0 -2.145757 -1.002564 -0.193008 5 6 0 -1.407355 -0.115562 0.438558 6 6 0 -0.792520 1.105735 -0.203105 7 1 0 1.162281 2.007936 0.151582 8 1 0 1.287509 -0.121307 1.511078 9 1 0 -1.220712 -0.237982 1.490955 10 1 0 -1.180769 1.210145 -1.209515 11 1 0 -1.106830 1.984343 0.351901 12 1 0 1.085726 1.059494 -1.310807 13 1 0 2.587244 -1.821192 0.393847 14 1 0 2.299356 -1.008957 -1.214695 15 1 0 -2.357756 -0.920556 -1.243519 16 1 0 -2.566520 -1.850758 0.312765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510516 0.000000 3 C 2.498975 1.315902 0.000000 4 C 3.595557 3.742996 4.284229 0.000000 5 C 2.594944 2.833322 3.704930 1.315631 0.000000 6 C 1.576629 2.598307 3.617020 2.505250 1.510404 7 H 1.085835 2.126762 3.189562 4.486086 3.345837 8 H 2.208809 1.075928 2.070276 3.932917 2.900453 9 H 2.976543 2.850019 3.818886 2.067855 1.075808 10 H 2.179923 3.346686 4.132566 2.619269 2.127201 11 H 2.184149 3.269909 4.446483 3.209035 2.123069 12 H 1.083662 2.121487 2.597529 3.992999 3.264427 13 H 3.482820 2.092013 1.073430 4.838992 4.343730 14 H 2.750658 2.091978 1.074667 4.561021 4.155852 15 H 3.849630 4.227129 4.627509 1.074822 2.093002 16 H 4.490002 4.368562 4.801283 1.073443 2.090548 6 7 8 9 10 6 C 0.000000 7 H 2.181975 0.000000 8 H 2.961516 2.529345 0.000000 9 H 2.204261 3.537898 2.511014 0.000000 10 H 1.083742 2.824701 3.907273 3.064507 0.000000 11 H 1.085714 2.278058 3.392685 2.499828 1.744382 12 H 2.181043 1.744702 3.065622 3.853955 2.273754 13 H 4.510661 4.092852 2.413943 4.267403 5.094870 14 H 3.880069 3.501614 3.039999 4.506198 4.127434 15 H 2.763743 4.786756 4.638379 3.039099 2.434408 16 H 3.486265 5.368375 4.390956 2.408397 3.688735 11 12 13 14 15 11 H 0.000000 12 H 2.902972 0.000000 13 H 5.303775 3.668618 0.000000 14 H 4.797517 2.400130 1.824832 0.000000 15 H 3.542403 3.972743 5.286316 4.658040 0.000000 16 H 4.103684 4.944133 5.154486 5.168995 1.825070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5709162 2.2615523 1.8117676 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 218.9024699562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683184533 A.U. after 11 cycles Convg = 0.1835D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-10 3.25D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-15 9.47D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066048 -0.000065433 -0.000767897 2 6 0.000232565 0.000334671 0.000037633 3 6 0.000118866 -0.000029941 0.000394724 4 6 -0.000224669 0.000245280 -0.000407007 5 6 0.000084441 -0.000375576 -0.000070336 6 6 -0.000123981 0.000395065 0.000541885 7 1 -0.000120323 -0.000286808 -0.000317359 8 1 0.000056942 0.000108021 -0.000111140 9 1 0.000023566 -0.000082404 -0.000229214 10 1 0.000070648 0.000078584 0.000443954 11 1 0.000194664 -0.000314408 -0.000031651 12 1 -0.000201506 -0.000132096 0.000292224 13 1 0.000006215 0.000088727 0.000015164 14 1 -0.000036564 -0.000066769 0.000137724 15 1 -0.000029339 0.000079450 0.000183275 16 1 0.000014524 0.000023638 -0.000111980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767897 RMS 0.000236828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 13.35988 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779019 1.075521 -0.285615 2 6 0 1.430787 -0.074432 0.445563 3 6 0 2.140026 -1.013965 -0.142744 4 6 0 -2.150939 -0.998192 -0.201727 5 6 0 -1.404072 -0.123264 0.436516 6 6 0 -0.793546 1.109145 -0.187780 7 1 0 1.170943 2.009798 0.105274 8 1 0 1.302350 -0.095697 1.513690 9 1 0 -1.205382 -0.265298 1.484169 10 1 0 -1.199337 1.241948 -1.183947 11 1 0 -1.090813 1.975581 0.395154 12 1 0 1.061851 1.023959 -1.330497 13 1 0 2.596444 -1.811644 0.411903 14 1 0 2.290858 -1.026359 -1.206734 15 1 0 -2.375633 -0.897735 -1.247974 16 1 0 -2.566460 -1.854659 0.294383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510567 0.000000 3 C 2.497739 1.315996 0.000000 4 C 3.590540 3.755140 4.291399 0.000000 5 C 2.593154 2.835294 3.699936 1.315547 0.000000 6 C 1.575965 2.598006 3.621529 2.506706 1.510404 7 H 1.085943 2.127752 3.184930 4.491898 3.360116 8 H 2.209779 1.076031 2.070915 3.960095 2.913037 9 H 2.977882 2.839810 3.794615 2.067235 1.075745 10 H 2.179127 3.362397 4.162283 2.624601 2.128761 11 H 2.183994 3.250163 4.434529 3.213014 2.122497 12 H 1.083711 2.120604 2.593521 3.960458 3.243336 13 H 3.482138 2.092318 1.073425 4.855501 4.342276 14 H 2.748092 2.091881 1.074699 4.554161 4.143472 15 H 3.843398 4.246732 4.650400 1.074807 2.093142 16 H 4.484929 4.378361 4.800922 1.073462 2.090234 6 7 8 9 10 6 C 0.000000 7 H 2.180889 0.000000 8 H 2.956251 2.536535 0.000000 9 H 2.203205 3.567118 2.513634 0.000000 10 H 1.083814 2.805336 3.914713 3.064420 0.000000 11 H 1.085767 2.280514 3.356865 2.494117 1.744579 12 H 2.180724 1.745055 3.066083 3.837300 2.276393 13 H 4.514716 4.090171 2.415179 4.242031 5.126316 14 H 3.887440 3.491965 3.040391 4.477037 4.162595 15 H 2.766691 4.781551 4.668791 3.038762 2.442543 16 H 3.487096 5.379403 4.421351 2.407113 3.693706 11 12 13 14 15 11 H 0.000000 12 H 2.918461 0.000000 13 H 5.285757 3.664912 0.000000 14 H 4.797227 2.393653 1.824840 0.000000 15 H 3.550574 3.939037 5.320900 4.668445 0.000000 16 H 4.105902 4.908290 5.164420 5.151016 1.825098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5834251 2.2568730 1.8102305 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 218.8897365941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683381411 A.U. after 10 cycles Convg = 0.9382D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-03 1.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-10 3.19D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-15 8.93D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.12 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 -0.000141166 -0.000173580 -0.001041795 2 6 0.000328955 0.000488261 0.000047956 3 6 0.000084097 -0.000053405 0.000553716 4 6 -0.000269779 0.000292369 -0.000578052 5 6 0.000159522 -0.000483561 -0.000099535 6 6 -0.000133113 0.000474656 0.000829116 7 1 -0.000124381 -0.000308551 -0.000388741 8 1 0.000087419 0.000151739 -0.000138917 9 1 0.000045736 -0.000115274 -0.000226424 10 1 0.000057114 0.000115080 0.000501938 11 1 0.000226571 -0.000344029 0.000011297 12 1 -0.000243768 -0.000177115 0.000297104 13 1 0.000014783 0.000101454 0.000036723 14 1 -0.000064570 -0.000096222 0.000181593 15 1 -0.000050347 0.000105103 0.000159038 16 1 0.000022926 0.000023074 -0.000145018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041795 RMS 0.000309833 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 13.65062 # 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 0.775095 1.068455 -0.300351 2 6 0 1.435884 -0.066475 0.446136 3 6 0 2.140950 -1.014713 -0.133336 4 6 0 -2.155305 -0.993910 -0.210598 5 6 0 -1.400803 -0.130683 0.434417 6 6 0 -0.794147 1.112396 -0.172238 7 1 0 1.178239 2.010838 0.058596 8 1 0 1.318050 -0.068965 1.515785 9 1 0 -1.190705 -0.291979 1.476992 10 1 0 -1.216919 1.273405 -1.157172 11 1 0 -1.073557 1.966013 0.437865 12 1 0 1.036979 0.988296 -1.348907 13 1 0 2.604883 -1.802044 0.429786 14 1 0 2.280655 -1.044725 -1.198505 15 1 0 -2.391944 -0.875368 -1.252302 16 1 0 -2.565617 -1.858616 0.275482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510613 0.000000 3 C 2.496606 1.316078 0.000000 4 C 3.584501 3.766706 4.296999 0.000000 5 C 2.590820 2.837438 3.694302 1.315476 0.000000 6 C 1.575076 2.597145 3.625038 2.508136 1.510400 7 H 1.086027 2.128802 3.180819 4.495942 3.373250 8 H 2.210628 1.076123 2.071522 3.987494 2.926658 9 H 2.978942 2.830633 3.770334 2.066669 1.075695 10 H 2.178134 3.376869 4.190347 2.630073 2.130360 11 H 2.183596 3.229299 4.420866 3.217425 2.122083 12 H 1.083733 2.119869 2.590059 3.926266 3.221047 13 H 3.481521 2.092611 1.073420 4.870581 4.340390 14 H 2.745710 2.091759 1.074711 4.544919 4.129775 15 H 3.835987 4.265122 4.671041 1.074801 2.093307 16 H 4.478804 4.387813 4.799071 1.073474 2.089929 6 7 8 9 10 6 C 0.000000 7 H 2.179630 0.000000 8 H 2.950663 2.543330 0.000000 9 H 2.202155 3.595373 2.518946 0.000000 10 H 1.083862 2.785441 3.920807 3.064300 0.000000 11 H 1.085798 2.283953 3.320065 2.488380 1.744822 12 H 2.180132 1.745454 3.066474 3.819343 2.279936 13 H 4.517720 4.087929 2.416380 4.217039 5.155870 14 H 3.893688 3.483116 3.040738 4.446937 4.196244 15 H 2.769603 4.774394 4.698578 3.038480 2.450909 16 H 3.487904 5.388523 4.452423 2.405902 3.698789 11 12 13 14 15 11 H 0.000000 12 H 2.933062 0.000000 13 H 5.265856 3.661703 0.000000 14 H 4.795102 2.387996 1.824826 0.000000 15 H 3.559249 3.903856 5.353169 4.675977 0.000000 16 H 4.108576 4.870549 5.173112 5.130440 1.825120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5949616 2.2532866 1.8094600 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 218.8934175399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683644536 A.U. after 10 cycles Convg = 0.6074D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-03 1.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-10 3.11D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-15 8.78D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232441 -0.000305370 -0.001287502 2 6 0.000426236 0.000641026 0.000044713 3 6 0.000062154 -0.000069108 0.000709775 4 6 -0.000315619 0.000360940 -0.000736954 5 6 0.000217539 -0.000592722 -0.000131846 6 6 -0.000122244 0.000518663 0.001110956 7 1 -0.000123895 -0.000315037 -0.000444778 8 1 0.000114875 0.000192770 -0.000153337 9 1 0.000063830 -0.000148137 -0.000228556 10 1 0.000040520 0.000146991 0.000538790 11 1 0.000250398 -0.000357325 0.000058206 12 1 -0.000276540 -0.000217627 0.000283065 13 1 0.000024286 0.000115106 0.000059033 14 1 -0.000087616 -0.000123611 0.000210616 15 1 -0.000068578 0.000132652 0.000142339 16 1 0.000027097 0.000020790 -0.000174520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287502 RMS 0.000380619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 13.94142 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770748 1.061213 -0.314851 2 6 0 1.441108 -0.058211 0.446459 3 6 0 2.141507 -1.015471 -0.123931 4 6 0 -2.159329 -0.989523 -0.219538 5 6 0 -1.397616 -0.137902 0.432270 6 6 0 -0.794339 1.115334 -0.156597 7 1 0 1.184117 2.010961 0.011867 8 1 0 1.334392 -0.041437 1.517239 9 1 0 -1.176523 -0.318252 1.469394 10 1 0 -1.233456 1.304142 -1.129422 11 1 0 -1.055234 1.955612 0.479720 12 1 0 1.011320 0.952684 -1.365981 13 1 0 2.613084 -1.792178 0.447525 14 1 0 2.269536 -1.063669 -1.189905 15 1 0 -2.407403 -0.853070 -1.256379 16 1 0 -2.564582 -1.862367 0.256153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510658 0.000000 3 C 2.495606 1.316150 0.000000 4 C 3.577702 3.778099 4.301977 0.000000 5 C 2.588025 2.839877 3.688479 1.315415 0.000000 6 C 1.573998 2.595786 3.627753 2.509498 1.510401 7 H 1.086112 2.129879 3.177156 4.498342 3.385218 8 H 2.211355 1.076216 2.072104 4.015140 2.941145 9 H 2.979651 2.822411 3.746214 2.066157 1.075655 10 H 2.177010 3.390088 4.216870 2.635531 2.131976 11 H 2.183003 3.207539 4.405778 3.222081 2.121857 12 H 1.083756 2.119331 2.587207 3.890952 3.197821 13 H 3.480986 2.092886 1.073416 4.885197 4.338500 14 H 2.743576 2.091633 1.074717 4.534529 4.115398 15 H 3.827740 4.282813 4.690565 1.074802 2.093483 16 H 4.471889 4.397357 4.796767 1.073485 2.089643 6 7 8 9 10 6 C 0.000000 7 H 2.178260 0.000000 8 H 2.944715 2.549719 0.000000 9 H 2.201155 3.622463 2.526580 0.000000 10 H 1.083910 2.765283 3.925461 3.064188 0.000000 11 H 1.085832 2.288371 3.282524 2.482866 1.745140 12 H 2.179328 1.745931 3.066857 3.800169 2.284404 13 H 4.519859 4.086026 2.417527 4.192588 5.183612 14 H 3.899117 3.475017 3.041066 4.416202 4.228610 15 H 2.772383 4.765515 4.727868 3.038245 2.459234 16 H 3.488672 5.395840 4.484208 2.404777 3.703849 11 12 13 14 15 11 H 0.000000 12 H 2.946714 0.000000 13 H 5.244380 3.659060 0.000000 14 H 4.791430 2.383231 1.824810 0.000000 15 H 3.568066 3.867871 5.384283 4.682150 0.000000 16 H 4.111579 4.831450 5.181677 5.108591 1.825141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6067523 2.2501447 1.8091356 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 218.9075978602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683968875 A.U. after 10 cycles Convg = 0.5549D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.17D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-10 3.03D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-15 8.59D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332035 -0.000440949 -0.001500164 2 6 0.000522281 0.000788523 0.000029396 3 6 0.000050456 -0.000076847 0.000854796 4 6 -0.000364001 0.000440705 -0.000881620 5 6 0.000261797 -0.000692719 -0.000162805 6 6 -0.000096085 0.000536415 0.001370617 7 1 -0.000126029 -0.000320288 -0.000491875 8 1 0.000140330 0.000231034 -0.000166044 9 1 0.000078167 -0.000177958 -0.000235317 10 1 0.000027113 0.000172313 0.000569728 11 1 0.000272219 -0.000367830 0.000099320 12 1 -0.000305256 -0.000253102 0.000269324 13 1 0.000033789 0.000129914 0.000079035 14 1 -0.000107504 -0.000148609 0.000235684 15 1 -0.000084023 0.000159419 0.000132256 16 1 0.000028780 0.000019976 -0.000202331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500164 RMS 0.000447400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 14.23223 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766000 1.053772 -0.329091 2 6 0 1.446490 -0.049682 0.446496 3 6 0 2.141912 -1.016161 -0.114505 4 6 0 -2.163229 -0.984931 -0.228521 5 6 0 -1.394543 -0.144970 0.430092 6 6 0 -0.794141 1.117883 -0.140910 7 1 0 1.188563 2.010133 -0.034731 8 1 0 1.351305 -0.013228 1.517972 9 1 0 -1.162770 -0.344246 1.461369 10 1 0 -1.248939 1.333963 -1.100826 11 1 0 -1.035958 1.944379 0.520564 12 1 0 0.985003 0.917226 -1.381695 13 1 0 2.621295 -1.781938 0.465147 14 1 0 2.257840 -1.083046 -1.180859 15 1 0 -2.422331 -0.830632 -1.260155 16 1 0 -2.563634 -1.865789 0.236406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510699 0.000000 3 C 2.494755 1.316212 0.000000 4 C 3.570267 3.789513 4.306764 0.000000 5 C 2.584818 2.842678 3.682672 1.315365 0.000000 6 C 1.572757 2.593971 3.629773 2.510758 1.510405 7 H 1.086202 2.130949 3.173908 4.499163 3.396022 8 H 2.211948 1.076314 2.072659 4.043067 2.956437 9 H 2.979992 2.815133 3.722334 2.065702 1.075621 10 H 2.175790 3.402061 4.241908 2.640854 2.133577 11 H 2.182234 3.185014 4.389415 3.226875 2.121826 12 H 1.083782 2.119001 2.584995 3.854787 3.173811 13 H 3.480544 2.093137 1.073414 4.899803 4.336802 14 H 2.741730 2.091509 1.074721 4.523541 4.100615 15 H 3.818810 4.300037 4.709485 1.074807 2.093661 16 H 4.464312 4.407207 4.794494 1.073496 2.089380 6 7 8 9 10 6 C 0.000000 7 H 2.176809 0.000000 8 H 2.938408 2.555653 0.000000 9 H 2.200229 3.648312 2.536405 0.000000 10 H 1.083960 2.745028 3.928651 3.064090 0.000000 11 H 1.085871 2.293723 3.244391 2.477700 1.745529 12 H 2.178340 1.746481 3.067246 3.779849 2.289772 13 H 4.521225 4.084409 2.418605 4.168761 5.209590 14 H 3.903866 3.467667 3.041382 4.384947 4.259793 15 H 2.774963 4.755014 4.756729 3.038052 2.467327 16 H 3.489380 5.401414 4.516762 2.403757 3.708777 11 12 13 14 15 11 H 0.000000 12 H 2.959377 0.000000 13 H 5.221495 3.657016 0.000000 14 H 4.786359 2.379398 1.824798 0.000000 15 H 3.576825 3.831410 5.414778 4.687643 0.000000 16 H 4.114842 4.791269 5.190650 5.086053 1.825161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6193988 2.2471476 1.8091034 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 218.9296968805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.684348021 A.U. after 10 cycles Convg = 0.7637D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-15 8.48D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434459 -0.000572413 -0.001674618 2 6 0.000615143 0.000926397 0.000002734 3 6 0.000047493 -0.000077086 0.000984734 4 6 -0.000414504 0.000526799 -0.001008807 5 6 0.000293290 -0.000780238 -0.000190389 6 6 -0.000058214 0.000529619 0.001599370 7 1 -0.000131290 -0.000325750 -0.000529775 8 1 0.000163826 0.000265743 -0.000179818 9 1 0.000089058 -0.000203803 -0.000244093 10 1 0.000017626 0.000190375 0.000595761 11 1 0.000291887 -0.000377060 0.000132569 12 1 -0.000329739 -0.000282597 0.000258661 13 1 0.000043006 0.000145179 0.000095964 14 1 -0.000124604 -0.000170748 0.000259465 15 1 -0.000096877 0.000184421 0.000126313 16 1 0.000028358 0.000021163 -0.000228072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674618 RMS 0.000507583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 14.52305 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760878 1.046126 -0.343049 2 6 0 1.452055 -0.040910 0.446219 3 6 0 2.142279 -1.016748 -0.105040 4 6 0 -2.167131 -0.980075 -0.237532 5 6 0 -1.391602 -0.151923 0.427898 6 6 0 -0.793575 1.119994 -0.125216 7 1 0 1.191582 2.008356 -0.081046 8 1 0 1.368772 0.015615 1.517920 9 1 0 -1.149416 -0.370042 1.452918 10 1 0 -1.263382 1.362727 -1.071496 11 1 0 -1.015843 1.932334 0.560288 12 1 0 0.958152 0.882018 -1.396043 13 1 0 2.629654 -1.771255 0.482670 14 1 0 2.245737 -1.102798 -1.171306 15 1 0 -2.436899 -0.807921 -1.263601 16 1 0 -2.562943 -1.868805 0.216236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510735 0.000000 3 C 2.494066 1.316265 0.000000 4 C 3.562283 3.801060 4.311602 0.000000 5 C 2.581250 2.845883 3.676991 1.315324 0.000000 6 C 1.571379 2.591736 3.631159 2.511884 1.510411 7 H 1.086296 2.131982 3.171065 4.498462 3.405682 8 H 2.212396 1.076417 2.073183 4.071316 2.972521 9 H 2.979975 2.808812 3.698746 2.065309 1.075591 10 H 2.174511 3.412808 4.265497 2.645936 2.135131 11 H 2.181311 3.161839 4.371897 3.231734 2.121991 12 H 1.083810 2.118884 2.583439 3.817975 3.149149 13 H 3.480197 2.093361 1.073414 4.914652 4.335405 14 H 2.740199 2.091392 1.074724 4.512249 4.085566 15 H 3.809289 4.316916 4.728081 1.074816 2.093836 16 H 4.456166 4.417500 4.792530 1.073506 2.089145 6 7 8 9 10 6 C 0.000000 7 H 2.175313 0.000000 8 H 2.931773 2.561075 0.000000 9 H 2.199394 3.672887 2.548377 0.000000 10 H 1.084013 2.724826 3.930397 3.064007 0.000000 11 H 1.085916 2.299960 3.205816 2.472967 1.745979 12 H 2.177196 1.747096 3.067645 3.758468 2.296002 13 H 4.521874 4.083049 2.419602 4.145618 5.233833 14 H 3.908008 3.461096 3.041685 4.353222 4.289835 15 H 2.777281 4.742967 4.785207 3.037898 2.475027 16 H 3.490011 5.405296 4.550143 2.402859 3.713477 11 12 13 14 15 11 H 0.000000 12 H 2.971035 0.000000 13 H 5.197330 3.655590 0.000000 14 H 4.779994 2.376526 1.824792 0.000000 15 H 3.585382 3.794709 5.444946 4.692819 0.000000 16 H 4.118319 4.750220 5.200343 5.063146 1.825179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6332520 2.2441233 1.8092678 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 218.9580493357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.684774440 A.U. after 10 cycles Convg = 0.9070D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-15 8.51D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534381 -0.000694271 -0.001807717 2 6 0.000703123 0.001050981 -0.000033998 3 6 0.000052072 -0.000070748 0.001096880 4 6 -0.000466351 0.000615860 -0.001115850 5 6 0.000312477 -0.000854427 -0.000213183 6 6 -0.000012417 0.000500055 0.001791397 7 1 -0.000139232 -0.000331247 -0.000557569 8 1 0.000185138 0.000296069 -0.000195526 9 1 0.000096547 -0.000225150 -0.000253585 10 1 0.000011982 0.000200829 0.000616204 11 1 0.000308448 -0.000384801 0.000157166 12 1 -0.000349047 -0.000305241 0.000251396 13 1 0.000051675 0.000160274 0.000109401 14 1 -0.000138910 -0.000189571 0.000282740 15 1 -0.000107097 0.000206972 0.000123470 16 1 0.000025972 0.000024417 -0.000251225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807717 RMS 0.000559407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 14.81388 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755412 1.038285 -0.356704 2 6 0 1.457826 -0.031907 0.445606 3 6 0 2.142679 -1.017210 -0.095525 4 6 0 -2.171118 -0.974913 -0.246560 5 6 0 -1.388806 -0.158794 0.425702 6 6 0 -0.792664 1.121628 -0.109548 7 1 0 1.193193 2.005653 -0.126935 8 1 0 1.386806 0.045074 1.517024 9 1 0 -1.136446 -0.395707 1.444044 10 1 0 -1.276807 1.390316 -1.041542 11 1 0 -0.995012 1.919504 0.598807 12 1 0 0.930898 0.847153 -1.409027 13 1 0 2.638248 -1.760085 0.500102 14 1 0 2.233322 -1.122904 -1.161194 15 1 0 -2.451215 -0.784840 -1.266694 16 1 0 -2.562635 -1.871360 0.195632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510760 0.000000 3 C 2.493549 1.316309 0.000000 4 C 3.553826 3.812819 4.316648 0.000000 5 C 2.577369 2.849529 3.671505 1.315294 0.000000 6 C 1.569896 2.589121 3.631951 2.512845 1.510417 7 H 1.086392 2.132952 3.168630 4.496296 3.414229 8 H 2.212687 1.076526 2.073670 4.099930 2.989409 9 H 2.979623 2.803476 3.675487 2.064986 1.075562 10 H 2.173210 3.422359 4.287659 2.650679 2.136607 11 H 2.180260 3.138135 4.353331 3.236591 2.122348 12 H 1.083841 2.118976 2.582548 3.780709 3.123970 13 H 3.479951 2.093553 1.073416 4.929909 4.334378 14 H 2.739007 2.091285 1.074727 4.500839 4.070327 15 H 3.799253 4.333530 4.746525 1.074828 2.094003 16 H 4.447532 4.428338 4.791067 1.073516 2.088944 6 7 8 9 10 6 C 0.000000 7 H 2.173806 0.000000 8 H 2.924858 2.565923 0.000000 9 H 2.198668 3.696177 2.562501 0.000000 10 H 1.084066 2.704819 3.930746 3.063938 0.000000 11 H 1.085964 2.307025 3.166964 2.468730 1.746480 12 H 2.175925 1.747765 3.068054 3.736125 2.303049 13 H 4.521847 4.081929 2.420504 4.123211 5.256363 14 H 3.911582 3.455348 3.041975 4.321044 4.318749 15 H 2.779280 4.729441 4.813340 3.037786 2.482183 16 H 3.490545 5.407543 4.584416 2.402103 3.717860 11 12 13 14 15 11 H 0.000000 12 H 2.981688 0.000000 13 H 5.172011 3.654792 0.000000 14 H 4.772420 2.374627 1.824793 0.000000 15 H 3.593619 3.757972 5.474971 4.697905 0.000000 16 H 4.121970 4.708505 5.210976 5.040076 1.825195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6485511 2.2409544 1.8095558 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 218.9912994476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.685239762 A.U. after 10 cycles Convg = 0.9786D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 9.95D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-05 8.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-15 8.48D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 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 -0.000626649 -0.000801980 -0.001897800 2 6 0.000784737 0.001159139 -0.000078903 3 6 0.000063059 -0.000058970 0.001189168 4 6 -0.000518834 0.000704744 -0.001200581 5 6 0.000319821 -0.000915321 -0.000230456 6 6 0.000037526 0.000450100 0.001942490 7 1 -0.000149081 -0.000336162 -0.000574559 8 1 0.000203978 0.000321260 -0.000213331 9 1 0.000100674 -0.000241692 -0.000262974 10 1 0.000009810 0.000203701 0.000630169 11 1 0.000320913 -0.000390518 0.000172965 12 1 -0.000362238 -0.000320484 0.000247119 13 1 0.000059516 0.000174661 0.000119037 14 1 -0.000150338 -0.000204639 0.000305716 15 1 -0.000114633 0.000226511 0.000123201 16 1 0.000021738 0.000029651 -0.000271262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942490 RMS 0.000601658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.10470 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749639 1.030262 -0.370033 2 6 0 1.463826 -0.022679 0.444637 3 6 0 2.143160 -1.017537 -0.085947 4 6 0 -2.175259 -0.969413 -0.255594 5 6 0 -1.386166 -0.165618 0.423515 6 6 0 -0.791434 1.122752 -0.093941 7 1 0 1.193423 2.002064 -0.172255 8 1 0 1.405436 0.075142 1.515231 9 1 0 -1.123855 -0.421292 1.434751 10 1 0 -1.289242 1.416626 -1.011077 11 1 0 -0.973593 1.905922 0.636052 12 1 0 0.903383 0.812723 -1.420659 13 1 0 2.647141 -1.748394 0.517446 14 1 0 2.220651 -1.143359 -1.150470 15 1 0 -2.465355 -0.761311 -1.269411 16 1 0 -2.562816 -1.873403 0.174588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510773 0.000000 3 C 2.493209 1.316342 0.000000 4 C 3.544972 3.824862 4.322018 0.000000 5 C 2.573229 2.853652 3.666259 1.315274 0.000000 6 C 1.568339 2.586170 3.632182 2.513615 1.510419 7 H 1.086489 2.133836 3.166613 4.492732 3.421705 8 H 2.212814 1.076639 2.074116 4.128958 3.007133 9 H 2.978965 2.799162 3.652591 2.064741 1.075534 10 H 2.171923 3.430756 4.308410 2.654989 2.137977 11 H 2.179109 3.114025 4.333826 3.241387 2.122891 12 H 1.083871 2.119274 2.582316 3.743184 3.098413 13 H 3.479808 2.093711 1.073421 4.945699 4.333770 14 H 2.738173 2.091190 1.074730 4.489442 4.054940 15 H 3.788773 4.349943 4.764939 1.074843 2.094159 16 H 4.438496 4.439814 4.790260 1.073524 2.088780 6 7 8 9 10 6 C 0.000000 7 H 2.172321 0.000000 8 H 2.917732 2.570134 0.000000 9 H 2.198062 3.718185 2.578805 0.000000 10 H 1.084118 2.685141 3.929772 3.063882 0.000000 11 H 1.086014 2.314857 3.128018 2.465041 1.747020 12 H 2.174558 1.748476 3.068475 3.712931 2.310857 13 H 4.521180 4.081043 2.421299 4.101592 5.277200 14 H 3.914610 3.450476 3.042250 4.288411 4.346528 15 H 2.780906 4.714515 4.841168 3.037718 2.488652 16 H 3.490967 5.408223 4.619651 2.401509 3.721840 11 12 13 14 15 11 H 0.000000 12 H 2.991351 0.000000 13 H 5.145659 3.654622 0.000000 14 H 4.763714 2.373700 1.824803 0.000000 15 H 3.601427 3.721405 5.504980 4.703059 0.000000 16 H 4.125758 4.666329 5.222722 5.017001 1.825208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6654806 2.2375488 1.8099026 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 219.0281718550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.685735050 A.U. after 11 cycles Convg = 0.1812D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 9.78D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-05 8.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-15 8.36D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 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 -0.000706451 -0.000891743 -0.001944609 2 6 0.000858709 0.001248361 -0.000129495 3 6 0.000079234 -0.000042951 0.001260077 4 6 -0.000571337 0.000790329 -0.001261322 5 6 0.000315934 -0.000963469 -0.000242174 6 6 0.000088039 0.000382744 0.002049930 7 1 -0.000159941 -0.000339767 -0.000580439 8 1 0.000220062 0.000340658 -0.000233077 9 1 0.000101531 -0.000253266 -0.000271707 10 1 0.000010607 0.000199386 0.000636904 11 1 0.000328452 -0.000393665 0.000180282 12 1 -0.000368577 -0.000328121 0.000245121 13 1 0.000066259 0.000187829 0.000124659 14 1 -0.000158810 -0.000215545 0.000328346 15 1 -0.000119496 0.000242533 0.000125174 16 1 0.000015786 0.000036685 -0.000287668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049930 RMS 0.000633553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.39553 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743598 1.022080 -0.383012 2 6 0 1.470079 -0.013230 0.443297 3 6 0 2.143755 -1.017720 -0.076299 4 6 0 -2.179616 -0.963551 -0.264621 5 6 0 -1.383691 -0.172428 0.421344 6 6 0 -0.789913 1.123336 -0.078428 7 1 0 1.192306 1.997643 -0.216865 8 1 0 1.424706 0.105817 1.512488 9 1 0 -1.111644 -0.446846 1.425036 10 1 0 -1.300719 1.441568 -0.980220 11 1 0 -0.951724 1.891624 0.671963 12 1 0 0.875758 0.778822 -1.430962 13 1 0 2.656380 -1.736156 0.534693 14 1 0 2.207752 -1.164162 -1.139084 15 1 0 -2.479386 -0.737271 -1.271727 16 1 0 -2.563590 -1.874891 0.153107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510770 0.000000 3 C 2.493050 1.316366 0.000000 4 C 3.535807 3.837256 4.327810 0.000000 5 C 2.568891 2.858292 3.661290 1.315265 0.000000 6 C 1.566742 2.582933 3.631877 2.514169 1.510415 7 H 1.086585 2.134614 3.165032 4.487852 3.428160 8 H 2.212773 1.076755 2.074515 4.158462 3.025742 9 H 2.978037 2.795913 3.630087 2.064580 1.075505 10 H 2.170682 3.438046 4.327767 2.658785 2.139217 11 H 2.177888 3.089642 4.313487 3.246064 2.123609 12 H 1.083900 2.119766 2.582729 3.705608 3.072625 13 H 3.479767 2.093833 1.073427 4.962124 4.333620 14 H 2.737708 2.091109 1.074734 4.478162 4.039423 15 H 3.777930 4.366213 4.783422 1.074861 2.094298 16 H 4.429148 4.452019 4.790247 1.073533 2.088657 6 7 8 9 10 6 C 0.000000 7 H 2.170891 0.000000 8 H 2.910481 2.573650 0.000000 9 H 2.197587 3.738923 2.597337 0.000000 10 H 1.084169 2.665915 3.927565 3.063839 0.000000 11 H 1.086065 2.323386 3.089177 2.461937 1.747586 12 H 2.173130 1.749216 3.068905 3.689004 2.319365 13 H 4.519905 4.080392 2.421976 4.080813 5.296368 14 H 3.917095 3.446538 3.042506 4.255308 4.373149 15 H 2.782111 4.698278 4.868736 3.037695 2.494308 16 H 3.491261 5.407416 4.655924 2.401096 3.725341 11 12 13 14 15 11 H 0.000000 12 H 3.000052 0.000000 13 H 5.118402 3.655068 0.000000 14 H 4.753947 2.373728 1.824822 0.000000 15 H 3.608708 3.685225 5.535071 4.708407 0.000000 16 H 4.129643 4.623914 5.235736 4.994056 1.825218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6841972 2.2338256 1.8102450 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 219.0673635348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.686251077 A.U. after 11 cycles Convg = 0.1795D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 9.77D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 8.17D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 -0.000769599 -0.000960569 -0.001949253 2 6 0.000924020 0.001316790 -0.000182835 3 6 0.000099248 -0.000023871 0.001308647 4 6 -0.000623358 0.000869491 -0.001296971 5 6 0.000301690 -0.000999630 -0.000248960 6 6 0.000135910 0.000301563 0.002112522 7 1 -0.000170879 -0.000341350 -0.000575318 8 1 0.000233153 0.000353737 -0.000254420 9 1 0.000099285 -0.000259861 -0.000279393 10 1 0.000013802 0.000188582 0.000635904 11 1 0.000330479 -0.000393799 0.000179778 12 1 -0.000367615 -0.000328265 0.000244541 13 1 0.000071665 0.000199295 0.000126152 14 1 -0.000164295 -0.000221936 0.000350454 15 1 -0.000121797 0.000254595 0.000129116 16 1 0.000008291 0.000045229 -0.000299961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112522 RMS 0.000654693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.68636 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737339 1.013763 -0.395614 2 6 0 1.476617 -0.003561 0.441575 3 6 0 2.144492 -1.017754 -0.066574 4 6 0 -2.184252 -0.957306 -0.273623 5 6 0 -1.381394 -0.179261 0.419189 6 6 0 -0.788126 1.123350 -0.063046 7 1 0 1.189886 1.992458 -0.260621 8 1 0 1.444673 0.137100 1.508744 9 1 0 -1.099817 -0.472412 1.414890 10 1 0 -1.311269 1.465059 -0.949093 11 1 0 -0.929550 1.876643 0.706494 12 1 0 0.848191 0.745542 -1.439963 13 1 0 2.666005 -1.723352 0.551826 14 1 0 2.194640 -1.185312 -1.126985 15 1 0 -2.493372 -0.712671 -1.273608 16 1 0 -2.565060 -1.875776 0.131203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510750 0.000000 3 C 2.493073 1.316382 0.000000 4 C 3.526427 3.850077 4.334115 0.000000 5 C 2.564418 2.863493 3.656625 1.315266 0.000000 6 C 1.565138 2.579464 3.631059 2.514486 1.510402 7 H 1.086676 2.135272 3.163906 4.481750 3.433655 8 H 2.212564 1.076873 2.074864 4.188515 3.045303 9 H 2.976875 2.793774 3.608001 2.064509 1.075474 10 H 2.169516 3.444287 4.345744 2.661994 2.140304 11 H 2.176631 3.065124 4.292424 3.250565 2.124488 12 H 1.083926 2.120439 2.583759 3.668208 3.046761 13 H 3.479827 2.093915 1.073435 4.979275 4.333964 14 H 2.737620 2.091047 1.074738 4.467092 4.023781 15 H 3.766821 4.382408 4.802062 1.074882 2.094417 16 H 4.419594 4.465050 4.791158 1.073539 2.088580 6 7 8 9 10 6 C 0.000000 7 H 2.169543 0.000000 8 H 2.903206 2.576417 0.000000 9 H 2.197249 3.758412 2.618157 0.000000 10 H 1.084216 2.647248 3.924240 3.063809 0.000000 11 H 1.086113 2.332538 3.050664 2.459447 1.748165 12 H 2.171676 1.749972 3.069343 3.664469 2.328503 13 H 4.518053 4.079981 2.422524 4.060928 5.313891 14 H 3.919029 3.443594 3.042744 4.221706 4.398581 15 H 2.782858 4.680839 4.896100 3.037720 2.499037 16 H 3.491416 5.405218 4.693320 2.400879 3.728299 11 12 13 14 15 11 H 0.000000 12 H 3.007828 0.000000 13 H 5.090373 3.656106 0.000000 14 H 4.743183 2.374675 1.824850 0.000000 15 H 3.615369 3.649672 5.565327 4.714059 0.000000 16 H 4.133583 4.581501 5.250161 4.971370 1.825225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7048443 2.2297078 1.8105171 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 219.1074809530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.686778600 A.U. after 11 cycles Convg = 0.1773D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.56D+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= 3.73D-01 9.92D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-05 8.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-10 2.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.72D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-15 7.74D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 -0.000812737 -0.001006328 -0.001914014 2 6 0.000979855 0.001363322 -0.000235727 3 6 0.000121641 -0.000002861 0.001334463 4 6 -0.000674422 0.000939227 -0.001307001 5 6 0.000278157 -0.001024757 -0.000252051 6 6 0.000178544 0.000210440 0.002130528 7 1 -0.000180990 -0.000340249 -0.000559730 8 1 0.000243043 0.000360105 -0.000276889 9 1 0.000094195 -0.000261559 -0.000285796 10 1 0.000018803 0.000172265 0.000626947 11 1 0.000326693 -0.000390589 0.000172447 12 1 -0.000359229 -0.000321360 0.000244438 13 1 0.000075507 0.000208604 0.000123514 14 1 -0.000166811 -0.000223516 0.000371800 15 1 -0.000121726 0.000262310 0.000134805 16 1 -0.000000523 0.000054946 -0.000307733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130528 RMS 0.000665028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.97718 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730914 1.005343 -0.407812 2 6 0 1.483471 0.006328 0.439465 3 6 0 2.145393 -1.017633 -0.056765 4 6 0 -2.189234 -0.950662 -0.282578 5 6 0 -1.379284 -0.186156 0.417039 6 6 0 -0.786104 1.122764 -0.047833 7 1 0 1.186211 1.986593 -0.303379 8 1 0 1.465403 0.168987 1.503948 9 1 0 -1.088376 -0.498035 1.404295 10 1 0 -1.320922 1.487032 -0.917829 11 1 0 -0.907221 1.861012 0.739608 12 1 0 0.820859 0.712979 -1.447703 13 1 0 2.676048 -1.709973 0.568819 14 1 0 2.181316 -1.206804 -1.114119 15 1 0 -2.507388 -0.687471 -1.275016 16 1 0 -2.567336 -1.876015 0.108905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510711 0.000000 3 C 2.493274 1.316389 0.000000 4 C 3.516945 3.863410 4.341022 0.000000 5 C 2.559880 2.869307 3.652286 1.315277 0.000000 6 C 1.563559 2.575822 3.629745 2.514553 1.510378 7 H 1.086762 2.135797 3.163261 4.474542 3.438256 8 H 2.212191 1.076991 2.075157 4.219202 3.065900 9 H 2.975516 2.792791 3.586355 2.064534 1.075439 10 H 2.168450 3.449544 4.362352 2.664556 2.141223 11 H 2.175368 3.040616 4.270744 3.254832 2.125509 12 H 1.083947 2.121276 2.585366 3.631236 3.020983 13 H 3.479985 2.093958 1.073445 4.997239 4.334833 14 H 2.737906 2.091004 1.074744 4.456319 4.007998 15 H 3.755565 4.398609 4.820945 1.074906 2.094513 16 H 4.409952 4.479009 4.793128 1.073545 2.088549 6 7 8 9 10 6 C 0.000000 7 H 2.168301 0.000000 8 H 2.896032 2.578385 0.000000 9 H 2.197051 3.776675 2.641333 0.000000 10 H 1.084258 2.629225 3.919931 3.063793 0.000000 11 H 1.086159 2.342231 3.012724 2.457585 1.748745 12 H 2.170228 1.750729 3.069789 3.639454 2.338194 13 H 4.515657 4.079822 2.422936 4.041993 5.329797 14 H 3.920387 3.441703 3.042960 4.187559 4.422777 15 H 2.783119 4.662335 4.923335 3.037793 2.502748 16 H 3.491423 5.401743 4.731930 2.400872 3.730659 11 12 13 14 15 11 H 0.000000 12 H 3.014725 0.000000 13 H 5.061711 3.657702 0.000000 14 H 4.731475 2.376487 1.824888 0.000000 15 H 3.621327 3.615012 5.595824 4.720121 0.000000 16 H 4.137528 4.539359 5.266134 4.949073 1.825231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7275595 2.2251186 1.8106474 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 219.1470085372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.687308624 A.U. after 11 cycles Convg = 0.1744D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-05 8.57D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-10 2.95D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 7.21D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 -0.000833538 -0.001027834 -0.001842305 2 6 0.001025584 0.001387566 -0.000284914 3 6 0.000144874 0.000019049 0.001337724 4 6 -0.000724057 0.000996762 -0.001291554 5 6 0.000246694 -0.001039768 -0.000253116 6 6 0.000213982 0.000113523 0.002105661 7 1 -0.000189438 -0.000335935 -0.000534571 8 1 0.000249568 0.000359536 -0.000299932 9 1 0.000086606 -0.000258578 -0.000290801 10 1 0.000025024 0.000151591 0.000610119 11 1 0.000317099 -0.000383869 0.000159479 12 1 -0.000343644 -0.000308108 0.000243880 13 1 0.000077611 0.000215341 0.000116872 14 1 -0.000166431 -0.000220070 0.000392094 15 1 -0.000119567 0.000265388 0.000142023 16 1 -0.000010367 0.000065407 -0.000310660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002105661 RMS 0.000664851 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= -0.0000311903 Current lowest Hessian eigenvalue = 0.0000390191 Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 16.26801 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724387 0.996855 -0.419570 2 6 0 1.490683 0.016440 0.436963 3 6 0 2.146476 -1.017350 -0.046869 4 6 0 -2.194639 -0.943608 -0.291454 5 6 0 -1.377375 -0.193153 0.414877 6 6 0 -0.783870 1.121548 -0.032834 7 1 0 1.181337 1.980145 -0.344987 8 1 0 1.486972 0.201470 1.498053 9 1 0 -1.077324 -0.523756 1.393222 10 1 0 -1.329704 1.507425 -0.886567 11 1 0 -0.884895 1.844758 0.771276 12 1 0 0.793956 0.681229 -1.454226 13 1 0 2.686537 -1.696016 0.585632 14 1 0 2.167775 -1.228619 -1.100434 15 1 0 -2.521522 -0.661647 -1.275897 16 1 0 -2.570535 -1.875562 0.086266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510653 0.000000 3 C 2.493645 1.316389 0.000000 4 C 3.507496 3.877355 4.348625 0.000000 5 C 2.555353 2.875791 3.648292 1.315297 0.000000 6 C 1.562035 2.572074 3.627949 2.514363 1.510342 7 H 1.086841 2.136183 3.163123 4.466364 3.442038 8 H 2.211662 1.077108 2.075392 4.250623 3.087634 9 H 2.973993 2.793009 3.565162 2.064656 1.075402 10 H 2.167501 3.453889 4.377604 2.666428 2.141961 11 H 2.174129 3.016269 4.248556 3.258805 2.126650 12 H 1.083961 2.122256 2.587496 3.594973 2.995458 13 H 3.480233 2.093962 1.073457 5.016102 4.336259 14 H 2.738555 2.090985 1.074750 4.445934 3.992048 15 H 3.744309 4.414915 4.840169 1.074934 2.094582 16 H 4.400359 4.494013 4.796295 1.073549 2.088568 6 7 8 9 10 6 C 0.000000 7 H 2.167180 0.000000 8 H 2.889097 2.579514 0.000000 9 H 2.196992 3.793736 2.666937 0.000000 10 H 1.084296 2.611915 3.914792 3.063794 0.000000 11 H 1.086200 2.352378 2.975626 2.456360 1.749312 12 H 2.168818 1.751472 3.070242 3.614088 2.348354 13 H 4.512748 4.079931 2.423206 4.024058 5.344119 14 H 3.921131 3.440920 3.043154 4.152808 4.445676 15 H 2.782880 4.642932 4.950534 3.037914 2.505371 16 H 3.491278 5.397128 4.771852 2.401082 3.732381 11 12 13 14 15 11 H 0.000000 12 H 3.020793 0.000000 13 H 5.032561 3.659806 0.000000 14 H 4.718870 2.379090 1.824936 0.000000 15 H 3.626504 3.581551 5.626641 4.726706 0.000000 16 H 4.141425 4.497787 5.283788 4.927309 1.825234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7524807 2.2199787 1.8105575 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 219.1842866089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.687832657 A.U. after 10 cycles Convg = 0.9966D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 2.94D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-15 6.96D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 -0.000830829 -0.001024875 -0.001738495 2 6 0.001060672 0.001389832 -0.000327297 3 6 0.000167399 0.000040949 0.001319247 4 6 -0.000771694 0.001039734 -0.001251448 5 6 0.000208932 -0.001045539 -0.000254077 6 6 0.000240974 0.000014987 0.002040970 7 1 -0.000195497 -0.000328030 -0.000501058 8 1 0.000252585 0.000351973 -0.000322941 9 1 0.000076944 -0.000251246 -0.000294432 10 1 0.000031900 0.000127830 0.000585800 11 1 0.000302002 -0.000373621 0.000142211 12 1 -0.000321423 -0.000289438 0.000241979 13 1 0.000077855 0.000219151 0.000106495 14 1 -0.000163267 -0.000211482 0.000411016 15 1 -0.000115665 0.000263656 0.000150576 16 1 -0.000020889 0.000076119 -0.000308546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040970 RMS 0.000654779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 16.55883 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717827 0.988344 -0.430852 2 6 0 1.498293 0.026778 0.434076 3 6 0 2.147756 -1.016900 -0.036885 4 6 0 -2.200554 -0.936141 -0.300213 5 6 0 -1.375678 -0.200299 0.412670 6 6 0 -0.781453 1.119670 -0.018099 7 1 0 1.175329 1.973226 -0.385285 8 1 0 1.509458 0.234533 1.491014 9 1 0 -1.066650 -0.549620 1.381626 10 1 0 -1.337636 1.526188 -0.855458 11 1 0 -0.862737 1.827905 0.801475 12 1 0 0.767689 0.650397 -1.459586 13 1 0 2.697493 -1.681491 0.602215 14 1 0 2.154003 -1.250728 -1.085879 15 1 0 -2.535886 -0.635187 -1.276187 16 1 0 -2.574783 -1.874373 0.063359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510575 0.000000 3 C 2.494175 1.316385 0.000000 4 C 3.498236 3.892025 4.357025 0.000000 5 C 2.550915 2.883008 3.644658 1.315327 0.000000 6 C 1.560594 2.568291 3.625679 2.513920 1.510292 7 H 1.086911 2.136427 3.163519 4.457380 3.445080 8 H 2.210991 1.077221 2.075568 4.282892 3.110614 9 H 2.972334 2.794462 3.544423 2.064877 1.075360 10 H 2.166678 3.457401 4.391505 2.667581 2.142511 11 H 2.172942 2.992241 4.225971 3.262426 2.127884 12 H 1.083968 2.123355 2.590085 3.559735 2.970362 13 H 3.480563 2.093928 1.073471 5.035949 4.338269 14 H 2.739545 2.090990 1.074757 4.436035 3.975890 15 H 3.733241 4.431455 4.859843 1.074964 2.094623 16 H 4.390977 4.510184 4.800801 1.073551 2.088635 6 7 8 9 10 6 C 0.000000 7 H 2.166190 0.000000 8 H 2.882562 2.579767 0.000000 9 H 2.197065 3.809619 2.695032 0.000000 10 H 1.084328 2.595360 3.908996 3.063814 0.000000 11 H 1.086235 2.362886 2.939661 2.455765 1.749854 12 H 2.167474 1.752189 3.070701 3.588499 2.358893 13 H 4.509363 4.080330 2.423332 4.007167 5.356891 14 H 3.921204 3.441296 3.043323 4.117370 4.467203 15 H 2.782147 4.622838 4.977813 3.038082 2.506862 16 H 3.490983 5.391534 4.813181 2.401513 3.733440 11 12 13 14 15 11 H 0.000000 12 H 3.026088 0.000000 13 H 5.003079 3.662358 0.000000 14 H 4.705402 2.382394 1.824992 0.000000 15 H 3.630831 3.549644 5.657862 4.733938 0.000000 16 H 4.145212 4.457123 5.303250 4.906231 1.825234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7797494 2.2142058 1.8101609 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 219.2175067172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.688342940 A.U. after 10 cycles Convg = 0.9653D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-05 8.15D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 2.92D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 6.80D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 -0.000804658 -0.000998220 -0.001607753 2 6 0.001084568 0.001371076 -0.000360168 3 6 0.000187745 0.000062073 0.001280480 4 6 -0.000816544 0.001066407 -0.001188178 5 6 0.000166740 -0.001042927 -0.000256905 6 6 0.000258985 -0.000081176 0.001940693 7 1 -0.000198578 -0.000316324 -0.000460686 8 1 0.000251960 0.000337532 -0.000345246 9 1 0.000065704 -0.000239964 -0.000296856 10 1 0.000038898 0.000102310 0.000554653 11 1 0.000281993 -0.000359960 0.000122066 12 1 -0.000293455 -0.000266464 0.000237939 13 1 0.000076171 0.000219748 0.000092820 14 1 -0.000157454 -0.000197759 0.000428194 15 1 -0.000110392 0.000257080 0.000160317 16 1 -0.000031682 0.000086567 -0.000301369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940693 RMS 0.000635733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 16.84965 # 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 0.711317 0.979859 -0.441617 2 6 0 1.506348 0.037344 0.430814 3 6 0 2.149247 -1.016273 -0.026812 4 6 0 -2.207079 -0.928260 -0.308803 5 6 0 -1.374204 -0.207640 0.410372 6 6 0 -0.778875 1.117099 -0.003686 7 1 0 1.168263 1.965963 -0.424104 8 1 0 1.532940 0.268141 1.482795 9 1 0 -1.056334 -0.575678 1.369439 10 1 0 -1.344732 1.543277 -0.824663 11 1 0 -0.840918 1.810474 0.830191 12 1 0 0.742286 0.620594 -1.463845 13 1 0 2.708927 -1.666421 0.618508 14 1 0 2.139990 -1.273080 -1.070404 15 1 0 -2.550622 -0.608091 -1.275802 16 1 0 -2.580213 -1.872409 0.040290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510479 0.000000 3 C 2.494845 1.316378 0.000000 4 C 3.489354 3.907552 4.366330 0.000000 5 C 2.546652 2.891023 3.641391 1.315365 0.000000 6 C 1.559259 2.564548 3.622943 2.513236 1.510230 7 H 1.086971 2.136530 3.164475 4.447780 3.447468 8 H 2.210197 1.077329 2.075685 4.316125 3.134955 9 H 2.970557 2.797168 3.524116 2.065193 1.075315 10 H 2.165987 3.460161 4.404061 2.668004 2.142869 11 H 2.171831 2.968695 4.203099 3.265633 2.129184 12 H 1.083965 2.124548 2.593055 3.525879 2.945877 13 H 3.480964 2.093858 1.073486 5.056867 4.340890 14 H 2.740842 2.091021 1.074764 4.426730 3.959472 15 H 3.722592 4.448385 4.880098 1.074996 2.094636 16 H 4.381990 4.527653 4.806793 1.073552 2.088750 6 7 8 9 10 6 C 0.000000 7 H 2.165333 0.000000 8 H 2.876603 2.579118 0.000000 9 H 2.197260 3.824339 2.725660 0.000000 10 H 1.084354 2.579584 3.902734 3.063858 0.000000 11 H 1.086264 2.373656 2.905148 2.455792 1.750361 12 H 2.166221 1.752864 3.071163 3.562808 2.369713 13 H 4.505539 4.081042 2.423318 3.991342 5.368152 14 H 3.920538 3.442870 3.043468 4.081138 4.487264 15 H 2.780943 4.602308 5.005309 3.038296 2.507205 16 H 3.490546 5.385149 4.856007 2.402156 3.733827 11 12 13 14 15 11 H 0.000000 12 H 3.030668 0.000000 13 H 4.973430 3.665284 0.000000 14 H 4.691096 2.386289 1.825056 0.000000 15 H 3.634246 3.519697 5.689581 4.741966 0.000000 16 H 4.148821 4.417746 5.324638 4.886016 1.825232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8095144 2.2077155 1.8093625 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 219.2447292895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.688832658 A.U. after 10 cycles Convg = 0.9141D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 2.90D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 6.83D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 -0.000756372 -0.000949629 -0.001456000 2 6 0.001096649 0.001332756 -0.000381408 3 6 0.000204619 0.000081822 0.001223543 4 6 -0.000857550 0.001075828 -0.001103962 5 6 0.000122300 -0.001032653 -0.000263331 6 6 0.000268067 -0.000171200 0.001810160 7 1 -0.000198247 -0.000300822 -0.000415140 8 1 0.000247562 0.000316532 -0.000366096 9 1 0.000053424 -0.000225239 -0.000298372 10 1 0.000045516 0.000076309 0.000517603 11 1 0.000257911 -0.000343156 0.000100428 12 1 -0.000260912 -0.000240402 0.000231102 13 1 0.000072585 0.000216942 0.000076465 14 1 -0.000149137 -0.000179067 0.000443171 15 1 -0.000104123 0.000245806 0.000171131 16 1 -0.000042293 0.000096175 -0.000289295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810160 RMS 0.000608922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 17.14046 # 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 0.704946 0.971462 -0.451817 2 6 0 1.514891 0.048139 0.427198 3 6 0 2.150960 -1.015459 -0.016654 4 6 0 -2.214327 -0.919973 -0.317160 5 6 0 -1.372958 -0.215226 0.407920 6 6 0 -0.776160 1.113806 0.010336 7 1 0 1.160230 1.958498 -0.461259 8 1 0 1.557482 0.302243 1.473368 9 1 0 -1.046330 -0.601983 1.356569 10 1 0 -1.351002 1.558657 -0.794360 11 1 0 -0.819619 1.792478 0.857409 12 1 0 0.717988 0.591944 -1.467076 13 1 0 2.720841 -1.650847 0.634441 14 1 0 2.125729 -1.295597 -1.053968 15 1 0 -2.565912 -0.580373 -1.274631 16 1 0 -2.586958 -1.869637 0.017195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510366 0.000000 3 C 2.495632 1.316369 0.000000 4 C 3.481065 3.924077 4.376659 0.000000 5 C 2.542648 2.899897 3.638493 1.315413 0.000000 6 C 1.558051 2.560925 3.619742 2.512336 1.510155 7 H 1.087020 2.136496 3.166013 4.437791 3.449288 8 H 2.209301 1.077429 2.075745 4.350442 3.160764 9 H 2.968662 2.801114 3.504192 2.065599 1.075268 10 H 2.165423 3.462255 4.415273 2.667706 2.143040 11 H 2.170814 2.945799 4.180051 3.268365 2.130516 12 H 1.083953 2.125807 2.596320 3.493804 2.922188 13 H 3.481421 2.093757 1.073502 5.078937 4.344135 14 H 2.742402 2.091077 1.074772 4.418151 3.942730 15 H 3.712645 4.465894 4.901091 1.075031 2.094624 16 H 4.373609 4.546552 4.814419 1.073550 2.088909 6 7 8 9 10 6 C 0.000000 7 H 2.164605 0.000000 8 H 2.871408 2.577552 0.000000 9 H 2.197559 3.837899 2.758823 0.000000 10 H 1.084375 2.564588 3.896209 3.063933 0.000000 11 H 1.086285 2.384586 2.872423 2.456420 1.750823 12 H 2.165078 1.753486 3.071626 3.537124 2.380714 13 H 4.501315 4.082088 2.423172 3.976577 5.377945 14 H 3.919047 3.445668 3.043587 4.043976 4.505754 15 H 2.779316 4.581657 5.033179 3.038554 2.506415 16 H 3.489982 5.378193 4.900397 2.402999 3.733552 11 12 13 14 15 11 H 0.000000 12 H 3.034591 0.000000 13 H 4.943790 3.668502 0.000000 14 H 4.675964 2.390650 1.825126 0.000000 15 H 3.636696 3.492186 5.721908 4.750972 0.000000 16 H 4.152172 4.380081 5.348046 4.866860 1.825228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8419335 2.2004230 1.8080595 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 219.2639230806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.689296124 A.U. after 10 cycles Convg = 0.8233D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 7.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 6.94D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 -0.000688579 -0.000881814 -0.001289703 2 6 0.001096115 0.001276753 -0.000389679 3 6 0.000217035 0.000099783 0.001151183 4 6 -0.000893240 0.001068048 -0.001001667 5 6 0.000077943 -0.001015477 -0.000274659 6 6 0.000268828 -0.000251807 0.001655563 7 1 -0.000194252 -0.000281721 -0.000366263 8 1 0.000239263 0.000289497 -0.000384623 9 1 0.000040639 -0.000207600 -0.000299441 10 1 0.000051298 0.000051025 0.000475811 11 1 0.000230804 -0.000323586 0.000078614 12 1 -0.000225214 -0.000212541 0.000220982 13 1 0.000067208 0.000210660 0.000058244 14 1 -0.000138452 -0.000155774 0.000455362 15 1 -0.000097153 0.000230153 0.000183004 16 1 -0.000052244 0.000104400 -0.000272728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655563 RMS 0.000575799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 17.43127 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Maximum number of steps reached. 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 1.090259 1.203316 -0.184849 2 6 0 1.389678 0.006651 0.405202 3 6 0 1.049386 -1.209684 -0.188178 4 6 0 -1.049367 -1.209697 -0.188187 5 6 0 -1.389683 0.006632 0.405194 6 6 0 -1.090272 1.203308 -0.184840 7 1 0 1.277148 2.124460 0.333854 8 1 0 1.565041 0.002919 1.467205 9 1 0 -1.565061 0.002890 1.467195 10 1 0 -1.080934 1.278064 -1.256142 11 1 0 -1.277166 2.124440 0.333884 12 1 0 1.080915 1.278048 -1.256153 13 1 0 1.275329 -2.122893 0.331364 14 1 0 1.110678 -1.285629 -1.259327 15 1 0 -1.110649 -1.285643 -1.259337 16 1 0 -1.275302 -2.122909 0.331354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367414 0.000000 3 C 2.413348 1.395482 0.000000 4 C 3.225002 2.789364 2.098753 0.000000 5 C 2.816082 2.779361 2.789367 1.395482 0.000000 6 C 2.180531 2.816077 3.225008 2.413354 1.367414 7 H 1.073540 2.121997 3.382442 4.099001 3.406212 8 H 2.096581 1.076390 2.115798 3.323536 3.139790 9 H 3.349775 3.139797 3.323541 2.115796 1.076391 10 H 2.422258 3.237357 3.444953 2.707486 2.114688 11 H 2.592731 3.406196 4.098997 3.382442 2.121993 12 H 1.073947 2.114683 2.707467 3.444928 3.237349 13 H 3.371111 2.133889 1.074674 2.551092 3.412127 14 H 2.711045 2.125673 1.075586 2.412241 3.269920 15 H 3.491910 3.269916 2.412239 1.075586 2.125676 16 H 4.114136 3.412125 2.551091 1.074674 2.133888 6 7 8 9 10 6 C 0.000000 7 H 2.592729 0.000000 8 H 3.349757 2.422458 0.000000 9 H 2.096580 3.723396 3.130102 0.000000 10 H 1.073947 2.967327 4.005471 3.045819 0.000000 11 H 1.073540 2.554315 3.723360 2.422447 1.811916 12 H 2.422261 1.811917 3.045818 4.005476 2.161849 13 H 4.114139 4.247354 2.427580 3.725168 4.431552 14 H 3.491920 3.767578 3.049718 4.031598 3.372787 15 H 2.711058 4.457425 4.031593 3.049718 2.563882 16 H 3.371113 4.955315 3.725165 2.427573 3.758262 11 12 13 14 15 11 H 0.000000 12 H 2.967346 0.000000 13 H 4.955307 3.758245 0.000000 14 H 4.457431 2.563852 1.805109 0.000000 15 H 3.767591 3.372755 2.987341 2.221327 0.000000 16 H 4.247349 4.431528 2.550630 2.987341 1.805109 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): 4.5345701 3.7596299 2.3801684 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 228.8457478465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.603863439 A.U. after 14 cycles Convg = 0.7186D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D+01 3.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D+00 2.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-09 7.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-14 2.49D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011785885 -0.000947571 0.000069439 2 6 -0.000218777 0.003235884 0.000802177 3 6 -0.012515017 -0.002234864 -0.001538580 4 6 0.012514513 -0.002234424 -0.001538867 5 6 0.000219117 0.003235437 0.000802958 6 6 -0.011786124 -0.000947439 0.000069138 7 1 0.000082827 -0.000044318 0.000078322 8 1 0.000239077 0.000140018 -0.000017369 9 1 -0.000238508 0.000140015 -0.000017401 10 1 0.000542634 -0.000175591 0.000401593 11 1 -0.000083266 -0.000044158 0.000077990 12 1 -0.000542219 -0.000175139 0.000401535 13 1 -0.000064451 0.000121425 -0.000133169 14 1 0.000672108 -0.000095376 0.000337754 15 1 -0.000672045 -0.000095184 0.000337779 16 1 0.000064246 0.000121284 -0.000133300 ------------------------------------------------------------------- Cartesian Forces: Max 0.012515017 RMS 0.003629418 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 0.29082 # 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 1.110621 1.200990 -0.183839 2 6 0 1.389283 0.012653 0.406014 3 6 0 1.027431 -1.213195 -0.190096 4 6 0 -1.027414 -1.213208 -0.190105 5 6 0 -1.389287 0.012633 0.406007 6 6 0 -1.110635 1.200981 -0.183831 7 1 0 1.279754 2.125000 0.335233 8 1 0 1.568384 0.005512 1.467280 9 1 0 -1.568396 0.005481 1.467272 10 1 0 -1.068660 1.274955 -1.253817 11 1 0 -1.279778 2.124981 0.335256 12 1 0 1.068645 1.274946 -1.253827 13 1 0 1.273964 -2.122235 0.329022 14 1 0 1.124060 -1.288277 -1.259616 15 1 0 -1.124031 -1.288288 -1.259627 16 1 0 -1.273939 -2.122252 0.329009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355627 0.000000 3 C 2.415627 1.410315 0.000000 4 C 3.224839 2.774620 2.054845 0.000000 5 C 2.830133 2.778570 2.774621 1.410315 0.000000 6 C 2.221257 2.830130 3.224844 2.415631 1.355628 7 H 1.073236 2.116369 3.388685 4.091777 3.404539 8 H 2.089237 1.076296 2.127151 3.312155 3.142319 9 H 3.366385 3.142322 3.312154 2.127149 1.076296 10 H 2.428907 3.223341 3.422863 2.706314 2.109804 11 H 2.614809 3.404530 4.091776 3.388687 2.116368 12 H 1.073361 2.109802 2.706302 3.422846 3.223339 13 H 3.366532 2.139386 1.075461 2.528273 3.414161 14 H 2.711813 2.130043 1.076498 2.403815 3.283836 15 H 3.513900 3.283832 2.403814 1.076498 2.130045 16 H 4.122267 3.414162 2.528272 1.075461 2.139385 6 7 8 9 10 6 C 0.000000 7 H 2.614804 0.000000 8 H 3.366372 2.420138 0.000000 9 H 2.089236 3.726370 3.136780 0.000000 10 H 1.073361 2.960187 3.996230 3.043948 0.000000 11 H 1.073236 2.559532 3.726346 2.420132 1.814461 12 H 2.428914 1.814462 3.043948 3.996236 2.137306 13 H 4.122269 4.247244 2.430971 3.728512 4.419748 14 H 3.513913 3.770709 3.050783 4.044632 3.373160 15 H 2.711822 4.469038 4.044630 3.050783 2.563847 16 H 3.366534 4.955859 3.728517 2.430966 3.753464 11 12 13 14 15 11 H 0.000000 12 H 2.960209 0.000000 13 H 4.955854 3.753453 0.000000 14 H 4.469047 2.563828 1.800481 0.000000 15 H 3.770718 3.373133 2.994938 2.248091 0.000000 16 H 4.247242 4.419731 2.547903 2.994936 1.800481 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): 4.5312065 3.7596050 2.3794841 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 228.8180744790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.606946439 A.U. after 11 cycles Convg = 0.3799D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D+01 3.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-12 3.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.71D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021338432 -0.001832868 0.000609966 2 6 -0.000407265 0.005702650 0.001007609 3 6 -0.023458597 -0.003692115 -0.002358745 4 6 0.023458310 -0.003691620 -0.002358832 5 6 0.000407705 0.005702677 0.001008222 6 6 -0.021338561 -0.001833516 0.000609467 7 1 0.000393972 -0.000018769 0.000056863 8 1 0.000238335 0.000220502 -0.000006976 9 1 -0.000238208 0.000220499 -0.000006897 10 1 0.001056421 -0.000299304 0.000549869 11 1 -0.000394110 -0.000018709 0.000056693 12 1 -0.001056338 -0.000299113 0.000549821 13 1 -0.000221780 0.000170810 -0.000207191 14 1 0.001093447 -0.000251023 0.000348732 15 1 -0.001093492 -0.000250914 0.000348692 16 1 0.000221728 0.000170814 -0.000207293 ------------------------------------------------------------------- Cartesian Forces: Max 0.023458597 RMS 0.006663122 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 0.58159 # 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 1.130696 1.199225 -0.183020 2 6 0 1.388762 0.017967 0.406911 3 6 0 1.004937 -1.216558 -0.192033 4 6 0 -1.004919 -1.216570 -0.192043 5 6 0 -1.388766 0.017947 0.406905 6 6 0 -1.130710 1.199216 -0.183012 7 1 0 1.285359 2.125545 0.335951 8 1 0 1.571312 0.007643 1.467427 9 1 0 -1.571323 0.007613 1.467419 10 1 0 -1.057064 1.272002 -1.250821 11 1 0 -1.285383 2.125526 0.335972 12 1 0 1.057050 1.271994 -1.250831 13 1 0 1.270868 -2.121158 0.327107 14 1 0 1.135948 -1.291293 -1.258925 15 1 0 -1.135919 -1.291303 -1.258935 16 1 0 -1.270844 -2.121175 0.327093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345358 0.000000 3 C 2.419071 1.424818 0.000000 4 C 3.224438 2.759082 2.009856 0.000000 5 C 2.844489 2.777527 2.759083 1.424819 0.000000 6 C 2.261407 2.844485 3.224443 2.419075 1.345358 7 H 1.072996 2.111307 3.395152 4.085815 3.405576 8 H 2.082783 1.076162 2.138518 3.299925 3.144340 9 H 3.383016 3.144342 3.299923 2.138516 1.076162 10 H 2.435527 3.209789 3.400854 2.704944 2.104931 11 H 2.639096 3.405568 4.085815 3.395153 2.111305 12 H 1.072818 2.104929 2.704933 3.400838 3.209788 13 H 3.362265 2.143857 1.076349 2.503399 3.414058 14 H 2.712983 2.133796 1.077500 2.393143 3.295949 15 H 3.535233 3.295944 2.393143 1.077500 2.133797 16 H 4.129488 3.414059 2.503398 1.076349 2.143856 6 7 8 9 10 6 C 0.000000 7 H 2.639090 0.000000 8 H 3.383004 2.418164 0.000000 9 H 2.082782 3.731821 3.142635 0.000000 10 H 1.072818 2.955221 3.986958 3.041705 0.000000 11 H 1.072996 2.570742 3.731799 2.418158 1.816191 12 H 2.435535 1.816191 3.041705 3.986965 2.114115 13 H 4.129489 4.246737 2.433596 3.729616 4.407115 14 H 3.535245 3.773690 3.051191 4.055789 3.373403 15 H 2.712991 4.481194 4.055788 3.051191 2.564530 16 H 3.362267 4.956701 3.729622 2.433592 3.748221 11 12 13 14 15 11 H 0.000000 12 H 2.955242 0.000000 13 H 4.956696 3.748212 0.000000 14 H 4.481205 2.564514 1.795098 0.000000 15 H 3.773698 3.373378 2.999469 2.271867 0.000000 16 H 4.246736 4.407100 2.541712 2.999467 1.795098 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): 4.5270244 3.7598849 2.3785764 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 228.7993984195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.611545556 A.U. after 11 cycles Convg = 0.3623D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.37D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 3.19D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027626072 -0.001600317 0.000466657 2 6 -0.000914560 0.006287672 0.001588516 3 6 -0.031564417 -0.004472458 -0.002906253 4 6 0.031564188 -0.004471861 -0.002906226 5 6 0.000914903 0.006287669 0.001589111 6 6 -0.027626167 -0.001600966 0.000466306 7 1 0.000880286 0.000031155 0.000028900 8 1 0.000405408 0.000218546 0.000005715 9 1 -0.000405304 0.000218541 0.000005771 10 1 0.001178919 -0.000340919 0.000634238 11 1 -0.000880399 0.000031176 0.000028750 12 1 -0.001178838 -0.000340759 0.000634254 13 1 -0.000533947 0.000206313 -0.000234097 14 1 0.001194126 -0.000330094 0.000416284 15 1 -0.001194170 -0.000330006 0.000416249 16 1 0.000533899 0.000206309 -0.000234175 ------------------------------------------------------------------- Cartesian Forces: Max 0.031564417 RMS 0.008752660 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 0.87237 # 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 1.150533 1.198150 -0.182577 2 6 0 1.387950 0.022266 0.408051 3 6 0 0.981898 -1.219611 -0.193905 4 6 0 -0.981880 -1.219622 -0.193914 5 6 0 -1.387954 0.022247 0.408045 6 6 0 -1.150547 1.198140 -0.182569 7 1 0 1.294561 2.126197 0.336078 8 1 0 1.575127 0.009060 1.467583 9 1 0 -1.575138 0.009030 1.467576 10 1 0 -1.047622 1.269505 -1.247573 11 1 0 -1.294586 2.126178 0.336098 12 1 0 1.047608 1.269499 -1.247582 13 1 0 1.265282 -2.119906 0.325429 14 1 0 1.145386 -1.294169 -1.257354 15 1 0 -1.145358 -1.294179 -1.257365 16 1 0 -1.265258 -2.119923 0.325415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337128 0.000000 3 C 2.423661 1.438571 0.000000 4 C 3.223808 2.742398 1.963778 0.000000 5 C 2.859283 2.775904 2.742399 1.438572 0.000000 6 C 2.301079 2.859279 3.223812 2.423665 1.337128 7 H 1.072855 2.107231 3.401921 4.081369 3.409937 8 H 2.077798 1.076020 2.149906 3.287631 3.146847 9 H 3.400925 3.146849 3.287629 2.149904 1.076020 10 H 2.443602 3.198235 3.380068 2.703752 2.100607 11 H 2.666246 3.409930 4.081370 3.401922 2.107230 12 H 1.072343 2.100605 2.703742 3.380054 3.198234 13 H 3.358681 2.147272 1.077287 2.475877 3.411057 14 H 2.714190 2.136683 1.078523 2.379438 3.305195 15 H 3.554994 3.305191 2.379438 1.078523 2.136684 16 H 4.135664 3.411059 2.475877 1.077287 2.147272 6 7 8 9 10 6 C 0.000000 7 H 2.666240 0.000000 8 H 3.400913 2.416876 0.000000 9 H 2.077797 3.741370 3.150265 0.000000 10 H 1.072343 2.954266 3.979900 3.039590 0.000000 11 H 1.072855 2.589147 3.741350 2.416871 1.817386 12 H 2.443610 1.817387 3.039590 3.979907 2.095230 13 H 4.135665 4.246218 2.435779 3.728922 4.394539 14 H 3.555007 3.776265 3.050962 4.065073 3.373693 15 H 2.714197 4.493465 4.065072 3.050961 2.565565 16 H 3.358683 4.958056 3.728929 2.435775 3.742978 11 12 13 14 15 11 H 0.000000 12 H 2.954288 0.000000 13 H 4.958051 3.742969 0.000000 14 H 4.493476 2.565551 1.789251 0.000000 15 H 3.776272 3.373669 2.999708 2.290744 0.000000 16 H 4.246216 4.394526 2.530541 2.999706 1.789251 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): 4.5218323 3.7602332 2.3774455 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 228.7813831051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.617098518 A.U. after 11 cycles Convg = 0.3455D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D+01 3.20D+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= 8.68D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 9.69D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.25D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030967855 -0.000951158 0.000102381 2 6 -0.001541874 0.005653459 0.002062251 3 6 -0.036443264 -0.004478270 -0.003061094 4 6 0.036443073 -0.004477637 -0.003060979 5 6 0.001542162 0.005653458 0.002062815 6 6 -0.030967928 -0.000951816 0.000102092 7 1 0.001508235 0.000073717 -0.000038107 8 1 0.000563199 0.000135366 0.000008182 9 1 -0.000563117 0.000135360 0.000008231 10 1 0.001042218 -0.000304713 0.000651532 11 1 -0.001508332 0.000073725 -0.000038236 12 1 -0.001042145 -0.000304575 0.000651541 13 1 -0.000950373 0.000227918 -0.000220921 14 1 0.001001146 -0.000356418 0.000495664 15 1 -0.001001182 -0.000356337 0.000495633 16 1 0.000950326 0.000227921 -0.000220985 ------------------------------------------------------------------- Cartesian Forces: Max 0.036443264 RMS 0.009921874 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 1.16313 # 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 1.170164 1.197646 -0.182463 2 6 0 1.386801 0.025555 0.409352 3 6 0 0.958551 -1.222231 -0.195643 4 6 0 -0.958533 -1.222242 -0.195652 5 6 0 -1.386805 0.025536 0.409346 6 6 0 -1.170178 1.197635 -0.182455 7 1 0 1.307920 2.126922 0.335575 8 1 0 1.579702 0.009573 1.467686 9 1 0 -1.579712 0.009543 1.467679 10 1 0 -1.040597 1.267644 -1.244263 11 1 0 -1.307946 2.126903 0.335595 12 1 0 1.040585 1.267639 -1.244272 13 1 0 1.256933 -2.118553 0.324065 14 1 0 1.151933 -1.296857 -1.255057 15 1 0 -1.151904 -1.296867 -1.255069 16 1 0 -1.256910 -2.118570 0.324050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330778 0.000000 3 C 2.429147 1.451340 0.000000 4 C 3.222946 2.724632 1.917084 0.000000 5 C 2.874399 2.773606 2.724633 1.451340 0.000000 6 C 2.340343 2.874396 3.222951 2.429150 1.330779 7 H 1.072797 2.104140 3.408970 4.078714 3.418012 8 H 2.074181 1.075889 2.160980 3.275164 3.149682 9 H 3.419996 3.149685 3.275162 2.160978 1.075889 10 H 2.453526 3.188964 3.360904 2.702934 2.096930 11 H 2.696838 3.418006 4.078715 3.408971 2.104139 12 H 1.071975 2.096929 2.702925 3.360890 3.188964 13 H 3.355782 2.149730 1.078203 2.445766 3.404958 14 H 2.715389 2.138737 1.079502 2.362620 3.311216 15 H 3.572825 3.311212 2.362620 1.079502 2.138739 16 H 4.140595 3.404961 2.445766 1.078203 2.149730 6 7 8 9 10 6 C 0.000000 7 H 2.696831 0.000000 8 H 3.419985 2.416341 0.000000 9 H 2.074180 3.755445 3.159413 0.000000 10 H 1.071975 2.958003 3.975346 3.037778 0.000000 11 H 1.072797 2.615865 3.755426 2.416337 1.818173 12 H 2.453534 1.818173 3.037778 3.975354 2.081182 13 H 4.140596 4.245797 2.437410 3.726017 4.382309 14 H 3.572838 3.778453 3.050095 4.072083 3.374014 15 H 2.715396 4.505908 4.072082 3.050095 2.566948 16 H 3.355784 4.960109 3.726025 2.437407 3.738026 11 12 13 14 15 11 H 0.000000 12 H 2.958025 0.000000 13 H 4.960104 3.738019 0.000000 14 H 4.505920 2.566935 1.783210 0.000000 15 H 3.778460 3.373991 2.995218 2.303837 0.000000 16 H 4.245795 4.382296 2.513843 2.995215 1.783210 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): 4.5162496 3.7603712 2.3761344 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 228.7698675243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.623126188 A.U. after 11 cycles Convg = 0.2995D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.62D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-12 4.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.99D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.30 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 0.032145987 -0.000277862 -0.000304965 2 6 -0.002206642 0.004402585 0.002316492 3 6 -0.038408255 -0.003895520 -0.002891541 4 6 0.038408090 -0.003894884 -0.002891367 5 6 0.002206893 0.004402590 0.002317028 6 6 -0.032146045 -0.000278507 -0.000305204 7 1 0.002179333 0.000094914 -0.000120118 8 1 0.000682609 0.000002707 -0.000003007 9 1 -0.000682545 0.000002701 -0.000002963 10 1 0.000752837 -0.000212971 0.000627577 11 1 -0.002179416 0.000094910 -0.000120231 12 1 -0.000752773 -0.000212849 0.000627582 13 1 -0.001369743 0.000233826 -0.000178886 14 1 0.000637350 -0.000347777 0.000554283 15 1 -0.000637378 -0.000347700 0.000554259 16 1 0.001369696 0.000233836 -0.000178940 ------------------------------------------------------------------- Cartesian Forces: Max 0.038408255 RMS 0.010349959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 1.45388 # 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 1.189677 1.197549 -0.182617 2 6 0 1.385283 0.027918 0.410727 3 6 0 0.935200 -1.224331 -0.197195 4 6 0 -0.935183 -1.224342 -0.197204 5 6 0 -1.385286 0.027898 0.410722 6 6 0 -1.189691 1.197538 -0.182610 7 1 0 1.325795 2.127610 0.334466 8 1 0 1.584897 0.009062 1.467658 9 1 0 -1.584906 0.009031 1.467652 10 1 0 -1.036089 1.266569 -1.241011 11 1 0 -1.325821 2.127591 0.334485 12 1 0 1.036077 1.266565 -1.241020 13 1 0 1.245944 -2.117140 0.323063 14 1 0 1.155464 -1.299337 -1.252226 15 1 0 -1.155436 -1.299346 -1.252237 16 1 0 -1.245920 -2.117157 0.323047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326030 0.000000 3 C 2.435256 1.462966 0.000000 4 C 3.221924 2.705973 1.870382 0.000000 5 C 2.889735 2.770569 2.705974 1.462966 0.000000 6 C 2.379367 2.889732 3.221928 2.435260 1.326031 7 H 1.072808 2.101919 3.416246 4.078023 3.429951 8 H 2.071741 1.075781 2.171428 3.262491 3.152690 9 H 3.440098 3.152693 3.262489 2.171427 1.075781 10 H 2.465562 3.182065 3.343668 2.702657 2.093912 11 H 2.731319 3.429946 4.078024 3.416247 2.101918 12 H 1.071715 2.093910 2.702649 3.343655 3.182066 13 H 3.353512 2.151365 1.079045 2.413520 3.395916 14 H 2.716556 2.140055 1.080385 2.342968 3.313964 15 H 3.588610 3.313960 2.342968 1.080385 2.140056 16 H 4.144286 3.395919 2.413519 1.079045 2.151365 6 7 8 9 10 6 C 0.000000 7 H 2.731312 0.000000 8 H 3.440087 2.416507 0.000000 9 H 2.071740 3.774211 3.169803 0.000000 10 H 1.071715 2.966819 3.973384 3.036356 0.000000 11 H 1.072808 2.651616 3.774192 2.416503 1.818651 12 H 2.465570 1.818651 3.036356 3.973392 2.072166 13 H 4.144287 4.245517 2.438385 3.720806 4.370754 14 H 3.588623 3.780287 3.048621 4.076664 3.374449 15 H 2.716561 4.518646 4.076663 3.048621 2.568714 16 H 3.353514 4.963053 3.720815 2.438382 3.733619 11 12 13 14 15 11 H 0.000000 12 H 2.966841 0.000000 13 H 4.963048 3.733612 0.000000 14 H 4.518658 2.568703 1.777223 0.000000 15 H 3.780293 3.374426 2.986132 2.310900 0.000000 16 H 4.245515 4.370742 2.491864 2.986128 1.777223 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): 4.5109456 3.7598025 2.3746036 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 228.7696693592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.629268971 A.U. after 11 cycles Convg = 0.2421D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-12 4.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.70D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031916377 0.000181821 -0.000632661 2 6 -0.002815651 0.003032045 0.002332778 3 6 -0.037933260 -0.002971485 -0.002505083 4 6 0.037933114 -0.002970870 -0.002504878 5 6 0.002815874 0.003032059 0.002333286 6 6 -0.031916423 0.000181201 -0.000632860 7 1 0.002805585 0.000081911 -0.000197731 8 1 0.000752696 -0.000146300 -0.000027468 9 1 -0.000752645 -0.000146306 -0.000027430 10 1 0.000408102 -0.000090031 0.000576900 11 1 -0.002805654 0.000081895 -0.000197831 12 1 -0.000408048 -0.000089922 0.000576901 13 1 -0.001693933 0.000230447 -0.000122749 14 1 0.000232761 -0.000318502 0.000575820 15 1 -0.000232782 -0.000318424 0.000575801 16 1 0.001693887 0.000230460 -0.000122795 ------------------------------------------------------------------- Cartesian Forces: Max 0.037933260 RMS 0.010222774 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= -0.0019145005 Current lowest Hessian eigenvalue = 0.0005957947 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 1.74464 # 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 1.209236 1.197684 -0.182978 2 6 0 1.383389 0.029485 0.412097 3 6 0 0.912201 -1.225860 -0.198524 4 6 0 -0.912184 -1.225870 -0.198532 5 6 0 -1.383392 0.029465 0.412092 6 6 0 -1.209250 1.197673 -0.182971 7 1 0 1.348417 2.128078 0.332815 8 1 0 1.590576 0.007478 1.467425 9 1 0 -1.590585 0.007448 1.467419 10 1 0 -1.034063 1.266394 -1.237876 11 1 0 -1.348444 2.128059 0.332833 12 1 0 1.034051 1.266390 -1.237885 13 1 0 1.232794 -2.115660 0.322443 14 1 0 1.156193 -1.301598 -1.249049 15 1 0 -1.156165 -1.301606 -1.249060 16 1 0 -1.232771 -2.115676 0.322427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322549 0.000000 3 C 2.441728 1.473352 0.000000 4 C 3.220913 2.686715 1.824385 0.000000 5 C 2.905265 2.766781 2.686716 1.473352 0.000000 6 C 2.418486 2.905262 3.220917 2.441731 1.322549 7 H 1.072868 2.100382 3.423668 4.079413 3.445757 8 H 2.070228 1.075699 2.180986 3.249672 3.155740 9 H 3.461137 3.155742 3.249669 2.180984 1.075699 10 H 2.479903 3.177488 3.328592 2.703048 2.091511 11 H 2.770088 3.445752 4.079415 3.423669 2.100381 12 H 1.071558 2.091510 2.703040 3.328580 3.177489 13 H 3.351754 2.152292 1.079782 2.379931 3.384380 14 H 2.717670 2.140749 1.081144 2.321099 3.313700 15 H 3.602513 3.313696 2.321099 1.081144 2.140750 16 H 4.146950 3.384384 2.379931 1.079782 2.152291 6 7 8 9 10 6 C 0.000000 7 H 2.770081 0.000000 8 H 3.461126 2.417214 0.000000 9 H 2.070227 3.797648 3.181161 0.000000 10 H 1.071558 2.980902 3.973946 3.035339 0.000000 11 H 1.072868 2.696861 3.797631 2.417211 1.818909 12 H 2.479912 1.818909 3.035339 3.973955 2.068114 13 H 4.146950 4.245325 2.438587 3.713493 4.360220 14 H 3.602526 3.781788 3.046572 4.078919 3.375192 15 H 2.717675 4.531886 4.078918 3.046572 2.570925 16 H 3.351755 4.967101 3.713502 2.438584 3.729937 11 12 13 14 15 11 H 0.000000 12 H 2.980924 0.000000 13 H 4.967097 3.729930 0.000000 14 H 4.531898 2.570915 1.771483 0.000000 15 H 3.781793 3.375170 2.973118 2.312357 0.000000 16 H 4.245324 4.360210 2.465566 2.973114 1.771483 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): 4.5065672 3.7577460 2.3726918 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 228.7821497957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.635262904 A.U. after 11 cycles Convg = 0.1999D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.54D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.47D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030837475 0.000366340 -0.000843846 2 6 -0.003275504 0.001816630 0.002159244 3 6 -0.035458874 -0.001920057 -0.002006689 4 6 0.035458743 -0.001919484 -0.002006477 5 6 0.003275701 0.001816654 0.002159725 6 6 -0.030837509 0.000365751 -0.000844013 7 1 0.003325286 0.000029109 -0.000258695 8 1 0.000775103 -0.000284686 -0.000060391 9 1 -0.000775064 -0.000284692 -0.000060357 10 1 0.000070595 0.000042370 0.000514371 11 1 -0.003325342 0.000029083 -0.000258785 12 1 -0.000070551 0.000042468 0.000514369 13 1 -0.001857669 0.000226592 -0.000064719 14 1 -0.000114928 -0.000276382 0.000560519 15 1 0.000114912 -0.000276304 0.000560504 16 1 0.001857625 0.000226607 -0.000064760 ------------------------------------------------------------------- Cartesian Forces: Max 0.035458874 RMS 0.009685732 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 2.03540 # 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 1.229102 1.197891 -0.183496 2 6 0 1.381147 0.030398 0.413405 3 6 0 0.889974 -1.226792 -0.199609 4 6 0 -0.889957 -1.226802 -0.199618 5 6 0 -1.381150 0.030378 0.413400 6 6 0 -1.229116 1.197880 -0.183488 7 1 0 1.376001 2.128085 0.330708 8 1 0 1.596630 0.004831 1.466928 9 1 0 -1.596639 0.004801 1.466922 10 1 0 -1.034461 1.267203 -1.234871 11 1 0 -1.376028 2.128066 0.330726 12 1 0 1.034449 1.267200 -1.234880 13 1 0 1.218232 -2.114053 0.322203 14 1 0 1.154592 -1.303612 -1.245693 15 1 0 -1.154564 -1.303620 -1.245705 16 1 0 -1.218210 -2.114069 0.322187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320019 0.000000 3 C 2.448337 1.482418 0.000000 4 C 3.220218 2.667257 1.779931 0.000000 5 C 2.921093 2.762297 2.667257 1.482418 0.000000 6 C 2.458218 2.921090 3.220222 2.448340 1.320019 7 H 1.072961 2.099323 3.431131 4.083023 3.465414 8 H 2.069388 1.075638 2.189430 3.236882 3.158757 9 H 3.483124 3.158759 3.236879 2.189429 1.075638 10 H 2.496780 3.175164 3.315905 2.704199 2.089671 11 H 2.813601 3.465410 4.083025 3.431132 2.099322 12 H 1.071495 2.089670 2.704192 3.315894 3.175166 13 H 3.350347 2.152563 1.080405 2.346055 3.371008 14 H 2.718701 2.140915 1.081765 2.297902 3.310908 15 H 3.614929 3.310903 2.297902 1.081765 2.140916 16 H 4.148992 3.371011 2.346054 1.080405 2.152563 6 7 8 9 10 6 C 0.000000 7 H 2.813594 0.000000 8 H 3.483113 2.418239 0.000000 9 H 2.069387 3.825690 3.193268 0.000000 10 H 1.071495 3.000414 3.976926 3.034697 0.000000 11 H 1.072961 2.752029 3.825673 2.418236 1.819023 12 H 2.496789 1.819023 3.034697 3.976934 2.068911 13 H 4.148992 4.245079 2.437878 3.704514 4.351092 14 H 3.614942 3.782937 3.043967 4.079154 3.376561 15 H 2.718706 4.545925 4.079153 3.043967 2.573650 16 H 3.350348 4.972512 3.704523 2.437876 3.727090 11 12 13 14 15 11 H 0.000000 12 H 3.000436 0.000000 13 H 4.972508 3.727084 0.000000 14 H 4.545938 2.573641 1.766115 0.000000 15 H 3.782941 3.376539 2.957245 2.309156 0.000000 16 H 4.245079 4.351082 2.436442 2.957241 1.766115 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): 4.5036763 3.7530711 2.3700810 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 228.8028542747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.640909533 A.U. after 11 cycles Convg = 0.1917D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-12 4.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 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 0.029264835 0.000315600 -0.000947505 2 6 -0.003500389 0.000869439 0.001868627 3 6 -0.031361557 -0.000899998 -0.001480461 4 6 0.031361438 -0.000899482 -0.001480264 5 6 0.003500560 0.000869470 0.001869080 6 6 -0.029264857 0.000315046 -0.000947645 7 1 0.003700578 -0.000061300 -0.000297997 8 1 0.000756803 -0.000393953 -0.000094585 9 1 -0.000756772 -0.000393958 -0.000094555 10 1 -0.000229290 0.000167585 0.000449494 11 1 -0.003700622 -0.000061335 -0.000298079 12 1 0.000229324 0.000167674 0.000449490 13 1 -0.001836065 0.000226842 -0.000012808 14 1 -0.000349897 -0.000224283 0.000515033 15 1 0.000349886 -0.000224204 0.000515021 16 1 0.001836025 0.000226857 -0.000012847 ------------------------------------------------------------------- Cartesian Forces: Max 0.031361557 RMS 0.008848593 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 2.32615 # 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 1.249623 1.198034 -0.184137 2 6 0 1.378633 0.030790 0.414617 3 6 0 0.869047 -1.227123 -0.200444 4 6 0 -0.869030 -1.227132 -0.200453 5 6 0 -1.378636 0.030771 0.414612 6 6 0 -1.249637 1.198022 -0.184129 7 1 0 1.408812 2.127341 0.328240 8 1 0 1.602979 0.001174 1.466137 9 1 0 -1.602988 0.001143 1.466131 10 1 0 -1.037306 1.269069 -1.231988 11 1 0 -1.408840 2.127322 0.328257 12 1 0 1.037295 1.269066 -1.231997 13 1 0 1.203191 -2.112236 0.322329 14 1 0 1.151317 -1.305320 -1.242302 15 1 0 -1.151289 -1.305327 -1.242314 16 1 0 -1.203169 -2.112253 0.322313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318183 0.000000 3 C 2.454890 1.490074 0.000000 4 C 3.220309 2.648145 1.738078 0.000000 5 C 2.937474 2.757269 2.648145 1.490075 0.000000 6 C 2.499260 2.937470 3.220313 2.454893 1.318183 7 H 1.073072 2.098547 3.438500 4.089080 3.488973 8 H 2.068994 1.075594 2.196556 3.224451 3.161741 9 H 3.506183 3.161744 3.224448 2.196555 1.075594 10 H 2.516562 3.175123 3.305940 2.706178 2.088344 11 H 2.862437 3.488970 4.089082 3.438501 2.098546 12 H 1.071513 2.088343 2.706172 3.305929 3.175125 13 H 3.349112 2.152175 1.080912 2.313182 3.356609 14 H 2.719588 2.140618 1.082247 2.274504 3.306232 15 H 3.626422 3.306227 2.274504 1.082247 2.140619 16 H 4.150985 3.356613 2.313182 1.080912 2.152175 6 7 8 9 10 6 C 0.000000 7 H 2.862431 0.000000 8 H 3.506172 2.419318 0.000000 9 H 2.068993 3.858296 3.205966 0.000000 10 H 1.071513 3.025630 3.982278 3.034382 0.000000 11 H 1.073072 2.817651 3.858280 2.419315 1.819065 12 H 2.516572 1.819065 3.034382 3.982287 2.074601 13 H 4.150985 4.244565 2.436109 3.694495 4.343841 14 H 3.626435 3.783659 3.040817 4.077824 3.379003 15 H 2.719592 4.561137 4.077823 3.040817 2.576939 16 H 3.349113 4.979622 3.694505 2.436107 3.725144 11 12 13 14 15 11 H 0.000000 12 H 3.025652 0.000000 13 H 4.979618 3.725139 0.000000 14 H 4.561150 2.576931 1.761214 0.000000 15 H 3.783663 3.378981 2.939862 2.302606 0.000000 16 H 4.244564 4.343832 2.406360 2.939858 1.761214 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): 4.5027348 3.7442239 2.3662662 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 228.8195112300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.646060767 A.U. after 11 cycles Convg = 0.1990D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.53D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.43D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027401346 0.000108457 -0.000967053 2 6 -0.003416182 0.000218184 0.001533195 3 6 -0.026022461 -0.000022079 -0.000988836 4 6 0.026022353 -0.000021630 -0.000988672 5 6 0.003416327 0.000218217 0.001533618 6 6 -0.027401357 0.000107939 -0.000967168 7 1 0.003908718 -0.000181003 -0.000316094 8 1 0.000706168 -0.000462730 -0.000122225 9 1 -0.000706144 -0.000462735 -0.000122199 10 1 -0.000482811 0.000273177 0.000386260 11 1 -0.003908750 -0.000181043 -0.000316168 12 1 0.000482837 0.000273257 0.000386255 13 1 -0.001641456 0.000229350 0.000028090 14 1 -0.000453889 -0.000163399 0.000446478 15 1 0.000453881 -0.000163322 0.000446468 16 1 0.001641419 0.000229362 0.000028051 ------------------------------------------------------------------- Cartesian Forces: Max 0.027401357 RMS 0.007809636 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 2.61686 # 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 1.271199 1.197997 -0.184883 2 6 0 1.376006 0.030787 0.415724 3 6 0 0.850121 -1.226864 -0.201032 4 6 0 -0.850104 -1.226873 -0.201040 5 6 0 -1.376009 0.030767 0.415720 6 6 0 -1.271213 1.197984 -0.184876 7 1 0 1.447098 2.125519 0.325509 8 1 0 1.609553 -0.003387 1.465067 9 1 0 -1.609562 -0.003417 1.465061 10 1 0 -1.042781 1.272043 -1.229225 11 1 0 -1.447126 2.125499 0.325525 12 1 0 1.042769 1.272042 -1.229233 13 1 0 1.188751 -2.110139 0.322790 14 1 0 1.147148 -1.306611 -1.239023 15 1 0 -1.147120 -1.306617 -1.239035 16 1 0 -1.188729 -2.110155 0.322773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316850 0.000000 3 C 2.461202 1.496204 0.000000 4 C 3.221829 2.630147 1.700226 0.000000 5 C 2.954802 2.752015 2.630147 1.496205 0.000000 6 C 2.542411 2.954799 3.221833 2.461204 1.316850 7 H 1.073191 2.097879 3.445591 4.097917 3.516540 8 H 2.068850 1.075561 2.202162 3.212903 3.164787 9 H 3.530508 3.164789 3.212900 2.202161 1.075561 10 H 2.539809 3.177594 3.299211 2.709035 2.087498 11 H 2.917201 3.516537 4.097920 3.445592 2.097879 12 H 1.071601 2.087498 2.709030 3.299201 3.177597 13 H 3.347878 2.151107 1.081311 2.282868 3.342171 14 H 2.720231 2.139906 1.082594 2.252284 3.300466 15 H 3.637663 3.300461 2.252284 1.082594 2.139906 16 H 4.153652 3.342175 2.282867 1.081311 2.151107 6 7 8 9 10 6 C 0.000000 7 H 2.917195 0.000000 8 H 3.530498 2.420170 0.000000 9 H 2.068849 3.895397 3.219114 0.000000 10 H 1.071601 3.056977 3.990088 3.034339 0.000000 11 H 1.073191 2.894223 3.895381 2.420168 1.819101 12 H 2.539819 1.819101 3.034339 3.990097 2.085550 13 H 4.153651 4.243530 2.433162 3.684238 4.339082 14 H 3.637677 3.783814 3.037156 4.075516 3.383096 15 H 2.720235 4.577917 4.075515 3.037156 2.580789 16 H 3.347879 4.988840 3.684249 2.433160 3.724146 11 12 13 14 15 11 H 0.000000 12 H 3.056999 0.000000 13 H 4.988836 3.724142 0.000000 14 H 4.577930 2.580783 1.756885 0.000000 15 H 3.783817 3.383075 2.922539 2.294268 0.000000 16 H 4.243530 4.339074 2.377479 2.922535 1.756885 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): 4.5040953 3.7292040 2.3605419 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 228.8103268015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.650621947 A.U. after 11 cycles Convg = 0.2142D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.01D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.43D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.17 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 0.025354727 -0.000170772 -0.000924556 2 6 -0.002970181 -0.000148589 0.001213770 3 6 -0.019951789 0.000640610 -0.000577362 4 6 0.019951693 0.000640984 -0.000577244 5 6 0.002970299 -0.000148560 0.001214159 6 6 -0.025354727 -0.000171250 -0.000924648 7 1 0.003935623 -0.000316156 -0.000316703 8 1 0.000631892 -0.000485160 -0.000135925 9 1 -0.000631873 -0.000485165 -0.000135902 10 1 -0.000691981 0.000348889 0.000324701 11 1 -0.003935644 -0.000316200 -0.000316768 12 1 0.000692001 0.000348961 0.000324696 13 1 -0.001318785 0.000227490 0.000054396 14 1 -0.000439327 -0.000096326 0.000361519 15 1 0.000439321 -0.000096251 0.000361510 16 1 0.001318751 0.000227497 0.000054356 ------------------------------------------------------------------- Cartesian Forces: Max 0.025354727 RMS 0.006683486 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.90748 # 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 1.294157 1.197686 -0.185725 2 6 0 1.373561 0.030519 0.416741 3 6 0 0.834052 -1.226056 -0.201389 4 6 0 -0.834035 -1.226065 -0.201398 5 6 0 -1.373564 0.030500 0.416737 6 6 0 -1.294171 1.197673 -0.185718 7 1 0 1.490755 2.122302 0.322629 8 1 0 1.616252 -0.008634 1.463805 9 1 0 -1.616260 -0.008664 1.463800 10 1 0 -1.051236 1.276104 -1.226624 11 1 0 -1.490784 2.122281 0.322644 12 1 0 1.051225 1.276103 -1.226633 13 1 0 1.176066 -2.107756 0.323507 14 1 0 1.142933 -1.307326 -1.236029 15 1 0 -1.142905 -1.307332 -1.236041 16 1 0 -1.176045 -2.107772 0.323489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315883 0.000000 3 C 2.467077 1.500712 0.000000 4 C 3.225526 2.614303 1.668088 0.000000 5 C 2.973553 2.747125 2.614303 1.500712 0.000000 6 C 2.588328 2.973550 3.225530 2.467079 1.315883 7 H 1.073307 2.097176 3.452152 4.109844 3.548072 8 H 2.068793 1.075535 2.206088 3.202959 3.168104 9 H 3.556226 3.168107 3.202956 2.206088 1.075535 10 H 2.567194 3.183044 3.296395 2.712769 2.087118 11 H 2.978122 3.548069 4.109846 3.452153 2.097175 12 H 1.071753 2.087117 2.712764 3.296386 3.183048 13 H 3.346522 2.149399 1.081612 2.256859 3.328880 14 H 2.720495 2.138847 1.082816 2.232816 3.294567 15 H 3.649322 3.294561 2.232817 1.082816 2.138848 16 H 4.157794 3.328885 2.256859 1.081612 2.149399 6 7 8 9 10 6 C 0.000000 7 H 2.978115 0.000000 8 H 3.556215 2.420521 0.000000 9 H 2.068792 3.936602 3.232512 0.000000 10 H 1.071753 3.094827 4.000556 3.034512 0.000000 11 H 1.073307 2.981539 3.936587 2.420519 1.819189 12 H 2.567204 1.819189 3.034512 4.000566 2.102461 13 H 4.157793 4.241747 2.429065 3.674716 4.337544 14 H 3.649336 3.783219 3.033107 4.072928 3.389481 15 H 2.720498 4.596521 4.072927 3.033107 2.585079 16 H 3.346523 5.000535 3.674727 2.429064 3.724117 11 12 13 14 15 11 H 0.000000 12 H 3.094848 0.000000 13 H 5.000530 3.724113 0.000000 14 H 4.596535 2.585074 1.753265 0.000000 15 H 3.783221 3.389459 2.906974 2.285838 0.000000 16 H 4.241747 4.337536 2.352111 2.906969 1.753265 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): 4.5079407 3.7058182 2.3520808 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 228.7445948858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.654566621 A.U. after 11 cycles Convg = 0.2249D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023190395 -0.000447477 -0.000837913 2 6 -0.002161906 -0.000269722 0.000954124 3 6 -0.013895535 0.001053596 -0.000276712 4 6 0.013895450 0.001053895 -0.000276648 5 6 0.002161999 -0.000269704 0.000954476 6 6 -0.023190387 -0.000447913 -0.000837981 7 1 0.003778448 -0.000445765 -0.000304406 8 1 0.000543813 -0.000461618 -0.000130116 9 1 -0.000543799 -0.000461623 -0.000130094 10 1 -0.000860583 0.000385732 0.000262914 11 1 -0.003778459 -0.000445810 -0.000304464 12 1 0.000860597 0.000385796 0.000262909 13 1 -0.000940836 0.000214198 0.000063117 14 1 -0.000344117 -0.000028928 0.000268866 15 1 0.000344115 -0.000028857 0.000268855 16 1 0.000940806 0.000214201 0.000063075 ------------------------------------------------------------------- Cartesian Forces: Max 0.023190395 RMS 0.005611762 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 3.19798 # 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 1.318558 1.197040 -0.186644 2 6 0 1.371750 0.030133 0.417703 3 6 0 0.821583 -1.224786 -0.201558 4 6 0 -0.821567 -1.224794 -0.201566 5 6 0 -1.371752 0.030114 0.417699 6 6 0 -1.318572 1.197026 -0.186637 7 1 0 1.538771 2.117518 0.319740 8 1 0 1.622908 -0.014195 1.462540 9 1 0 -1.622916 -0.014225 1.462535 10 1 0 -1.063058 1.281036 -1.224301 11 1 0 -1.538799 2.117497 0.319755 12 1 0 1.063047 1.281036 -1.224310 13 1 0 1.166106 -2.105194 0.324319 14 1 0 1.139429 -1.307307 -1.233506 15 1 0 -1.139402 -1.307312 -1.233518 16 1 0 -1.166085 -2.105210 0.324301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315194 0.000000 3 C 2.472336 1.503658 0.000000 4 C 3.231971 2.601725 1.643150 0.000000 5 C 2.994114 2.743502 2.601725 1.503658 0.000000 6 C 2.637131 2.994111 3.231975 2.472338 1.315194 7 H 1.073405 2.096346 3.457904 4.124803 3.583015 8 H 2.068702 1.075514 2.208365 3.195349 3.172010 9 H 3.583187 3.172013 3.195346 2.208364 1.075514 10 H 2.599208 3.192057 3.298033 2.717258 2.087167 11 H 3.044367 3.583012 4.124806 3.457905 2.096346 12 H 1.071957 2.087166 2.717254 3.298024 3.192061 13 H 3.345007 2.147238 1.081833 2.236628 3.317979 14 H 2.720250 2.137571 1.082937 2.217479 3.289560 15 H 3.661869 3.289555 2.217479 1.082937 2.137572 16 H 4.164057 3.317984 2.236627 1.081833 2.147238 6 7 8 9 10 6 C 0.000000 7 H 3.044361 0.000000 8 H 3.583176 2.420179 0.000000 9 H 2.068701 3.980775 3.245824 0.000000 10 H 1.071957 3.138993 4.013870 3.034836 0.000000 11 H 1.073405 3.077570 3.980761 2.420178 1.819369 12 H 2.599218 1.819369 3.034836 4.013881 2.126106 13 H 4.164056 4.239126 2.424148 3.666924 4.339811 14 H 3.661884 3.781729 3.028953 4.070780 3.398611 15 H 2.720252 4.616782 4.070778 3.028953 2.589490 16 H 3.345008 5.014748 3.666935 2.424147 3.724977 11 12 13 14 15 11 H 0.000000 12 H 3.139014 0.000000 13 H 5.014743 3.724974 0.000000 14 H 4.616797 2.589487 1.750473 0.000000 15 H 3.781731 3.398590 2.894623 2.278831 0.000000 16 H 4.239126 4.339804 2.332191 2.894617 1.750473 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): 4.5141646 3.6725360 2.3402316 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 228.5909770072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.657942510 A.U. after 10 cycles Convg = 0.9809D-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= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.36D-08. Inverted reduced A of dimension 313 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 0.020974919 -0.000670470 -0.000725985 2 6 -0.001093997 -0.000219877 0.000773630 3 6 -0.008735762 0.001237337 -0.000096145 4 6 0.008735688 0.001237571 -0.000096131 5 6 0.001094066 -0.000219875 0.000773940 6 6 -0.020974906 -0.000670862 -0.000726030 7 1 0.003460163 -0.000541589 -0.000281993 8 1 0.000453514 -0.000402037 -0.000104076 9 1 -0.000453502 -0.000402043 -0.000104056 10 1 -0.000988159 0.000378649 0.000199662 11 1 -0.003460166 -0.000541631 -0.000282042 12 1 0.000988169 0.000378706 0.000199657 13 1 -0.000592764 0.000187631 0.000053543 14 1 -0.000222644 0.000030396 0.000181269 15 1 0.000222643 0.000030462 0.000181258 16 1 0.000592736 0.000187630 0.000053500 ------------------------------------------------------------------- Cartesian Forces: Max 0.020974919 RMS 0.004721306 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 3.48840 # 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 1.344099 1.196043 -0.187612 2 6 0 1.371060 0.029763 0.418658 3 6 0 0.812830 -1.223173 -0.201604 4 6 0 -0.812814 -1.223182 -0.201612 5 6 0 -1.371063 0.029743 0.418655 6 6 0 -1.344113 1.196029 -0.187605 7 1 0 1.589073 2.111303 0.316980 8 1 0 1.629317 -0.019609 1.461522 9 1 0 -1.629325 -0.019639 1.461517 10 1 0 -1.078414 1.286365 -1.222428 11 1 0 -1.589101 2.111282 0.316994 12 1 0 1.078404 1.286365 -1.222437 13 1 0 1.159181 -2.102643 0.324982 14 1 0 1.137013 -1.306475 -1.231575 15 1 0 -1.136986 -1.306479 -1.231587 16 1 0 -1.159160 -2.102660 0.324964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314724 0.000000 3 C 2.476903 1.505388 0.000000 4 C 3.241160 2.593050 1.625644 0.000000 5 C 3.016607 2.742123 2.593051 1.505388 0.000000 6 C 2.688213 3.016604 3.241164 2.476905 1.314724 7 H 1.073465 2.095395 3.462689 4.142075 3.620170 8 H 2.068526 1.075500 2.209345 3.190393 3.176836 9 H 3.610923 3.176839 3.190390 2.209345 1.075500 10 H 2.635826 3.205018 3.304039 2.722211 2.087557 11 H 3.113833 3.620168 4.142078 3.462690 2.095395 12 H 1.072202 2.087556 2.722208 3.304030 3.205022 13 H 3.343393 2.144953 1.081998 2.222503 3.310284 14 H 2.719438 2.136253 1.082993 2.206714 3.286211 15 H 3.675361 3.286205 2.206714 1.082993 2.136254 16 H 4.172587 3.310290 2.222502 1.081998 2.144953 6 7 8 9 10 6 C 0.000000 7 H 3.113826 0.000000 8 H 3.610912 2.419170 0.000000 9 H 2.068526 4.026036 3.258642 0.000000 10 H 1.072201 3.188383 4.030008 3.035245 0.000000 11 H 1.073465 3.178174 4.026022 2.419169 1.819646 12 H 2.635835 1.819646 3.035245 4.030019 2.156818 13 H 4.172585 4.235826 2.419046 3.661473 4.345882 14 H 3.675377 3.779364 3.025089 4.069560 3.410429 15 H 2.719439 4.637962 4.069558 3.025089 2.593521 16 H 3.343394 5.030938 3.661485 2.419046 3.726450 11 12 13 14 15 11 H 0.000000 12 H 3.188404 0.000000 13 H 5.030933 3.726448 0.000000 14 H 4.637977 2.593519 1.748498 0.000000 15 H 3.779365 3.410407 2.886030 2.273999 0.000000 16 H 4.235825 4.345875 2.318341 2.886024 1.748498 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): 4.5223560 3.6295981 2.3249436 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 228.3342224003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.660843980 A.U. after 10 cycles Convg = 0.9202D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-12 3.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018789560 -0.000826656 -0.000611331 2 6 0.000019825 -0.000101254 0.000662833 3 6 -0.005058366 0.001272892 -0.000014850 4 6 0.005058302 0.001273076 -0.000014876 5 6 -0.000019775 -0.000101270 0.000663099 6 6 -0.018789544 -0.000827003 -0.000611354 7 1 0.003040372 -0.000580033 -0.000250236 8 1 0.000371202 -0.000325978 -0.000065005 9 1 -0.000371191 -0.000325985 -0.000064987 10 1 -0.001070417 0.000332259 0.000137046 11 1 -0.003040369 -0.000580070 -0.000250275 12 1 0.001070423 0.000332308 0.000137043 13 1 -0.000336468 0.000153781 0.000030184 14 1 -0.000123349 0.000075047 0.000111290 15 1 0.000123351 0.000075108 0.000111278 16 1 0.000336443 0.000153777 0.000030141 ------------------------------------------------------------------- Cartesian Forces: Max 0.018789560 RMS 0.004047116 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 3.77888 # 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 1.370330 1.194713 -0.188596 2 6 0 1.371792 0.029482 0.419650 3 6 0 0.807118 -1.221306 -0.201595 4 6 0 -0.807102 -1.221315 -0.201603 5 6 0 -1.371795 0.029463 0.419648 6 6 0 -1.370344 1.194699 -0.188589 7 1 0 1.639392 2.104072 0.314433 8 1 0 1.635322 -0.024539 1.460963 9 1 0 -1.635330 -0.024569 1.460959 10 1 0 -1.097144 1.291483 -1.221154 11 1 0 -1.639421 2.104049 0.314447 12 1 0 1.097134 1.291484 -1.221163 13 1 0 1.154778 -2.100264 0.325259 14 1 0 1.135549 -1.304864 -1.230228 15 1 0 -1.135522 -1.304866 -1.230240 16 1 0 -1.154758 -2.100281 0.325240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314431 0.000000 3 C 2.480832 1.506411 0.000000 4 C 3.252471 2.588055 1.614220 0.000000 5 C 3.040892 2.743588 2.588055 1.506411 0.000000 6 C 2.740675 3.040888 3.252475 2.480833 1.314431 7 H 1.073483 2.094422 3.466569 4.160507 3.658185 8 H 2.068294 1.075499 2.209587 3.187763 3.182767 9 H 3.638911 3.182770 3.187760 2.209586 1.075499 10 H 2.676559 3.221883 3.313582 2.727226 2.088147 11 H 3.184109 3.658183 4.160510 3.466570 2.094421 12 H 1.072472 2.088146 2.727223 3.313574 3.221889 13 H 3.341764 2.142854 1.082132 2.213393 3.305785 14 H 2.718088 2.135038 1.083021 2.199760 3.284706 15 H 3.689473 3.284699 2.199760 1.083021 2.135038 16 H 4.182951 3.305792 2.213393 1.082132 2.142854 6 7 8 9 10 6 C 0.000000 7 H 3.184102 0.000000 8 H 3.638900 2.417753 0.000000 9 H 2.068294 4.070557 3.270651 0.000000 10 H 1.072471 3.241444 4.048708 3.035682 0.000000 11 H 1.073483 3.278813 4.070543 2.417752 1.820000 12 H 2.676569 1.820000 3.035682 4.048719 2.194278 13 H 4.182949 4.232187 2.414411 3.658281 4.355054 14 H 3.689489 3.776331 3.021839 4.069325 3.424328 15 H 2.718088 4.659079 4.069322 3.021840 2.596649 16 H 3.341764 5.048165 3.658294 2.414411 3.728098 11 12 13 14 15 11 H 0.000000 12 H 3.241464 0.000000 13 H 5.048160 3.728096 0.000000 14 H 4.659095 2.596648 1.747161 0.000000 15 H 3.776331 3.424305 2.880574 2.271071 0.000000 16 H 4.232187 4.355048 2.309536 2.880568 1.747161 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): 4.5320752 3.5790109 2.3068392 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 227.9843239885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.663364073 A.U. after 10 cycles Convg = 0.8496D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016706941 -0.000934515 -0.000511303 2 6 0.000954712 0.000004483 0.000595344 3 6 -0.002824466 0.001257326 0.000007156 4 6 0.002824410 0.001257472 0.000007101 5 6 -0.000954677 0.000004449 0.000595566 6 6 -0.016706923 -0.000934818 -0.000511305 7 1 0.002594844 -0.000561814 -0.000212018 8 1 0.000300566 -0.000253097 -0.000024727 9 1 -0.000300556 -0.000253104 -0.000024711 10 1 -0.001106176 0.000261674 0.000080366 11 1 -0.002594837 -0.000561845 -0.000212046 12 1 0.001106180 0.000261716 0.000080363 13 1 -0.000182243 0.000121663 0.000001876 14 1 -0.000065162 0.000104347 0.000063259 15 1 0.000065166 0.000104402 0.000063246 16 1 0.000182221 0.000121659 0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.016706941 RMS 0.003533741 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 4.06950 # 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 1.396903 1.193063 -0.189580 2 6 0 1.373952 0.029296 0.420710 3 6 0 0.803460 -1.219196 -0.201578 4 6 0 -0.803444 -1.219204 -0.201586 5 6 0 -1.373954 0.029277 0.420707 6 6 0 -1.396917 1.193048 -0.189573 7 1 0 1.688205 2.096275 0.312117 8 1 0 1.640816 -0.028871 1.460964 9 1 0 -1.640824 -0.028902 1.460960 10 1 0 -1.118891 1.295877 -1.220557 11 1 0 -1.688234 2.096252 0.312131 12 1 0 1.118881 1.295879 -1.220566 13 1 0 1.152015 -2.098102 0.325014 14 1 0 1.134636 -1.302554 -1.229367 15 1 0 -1.134609 -1.302555 -1.229379 16 1 0 -1.151995 -2.098119 0.324994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314281 0.000000 3 C 2.484213 1.507128 0.000000 4 C 3.265073 2.585934 1.606904 0.000000 5 C 3.066676 2.747906 2.585934 1.507128 0.000000 6 C 2.793820 3.066672 3.265077 2.484214 1.314281 7 H 1.073475 2.093549 3.469727 4.179067 3.696092 8 H 2.068070 1.075513 2.209544 3.186749 3.189726 9 H 3.666779 3.189730 3.186746 2.209543 1.075513 10 H 2.720791 3.242260 3.325559 2.731930 2.088799 11 H 3.253542 3.696089 4.179071 3.469727 2.093549 12 H 1.072753 2.088799 2.731928 3.325552 3.242266 13 H 3.340142 2.141083 1.082250 2.207620 3.303849 14 H 2.716255 2.133975 1.083040 2.195321 3.284744 15 H 3.703761 3.284737 2.195321 1.083040 2.133975 16 H 4.194466 3.303855 2.207620 1.082250 2.141083 6 7 8 9 10 6 C 0.000000 7 H 3.253535 0.000000 8 H 3.666767 2.416265 0.000000 9 H 2.068070 4.113229 3.281640 0.000000 10 H 1.072753 3.296895 4.069581 3.036113 0.000000 11 H 1.073475 3.376439 4.113215 2.416265 1.820407 12 H 2.720801 1.820407 3.036113 4.069594 2.237772 13 H 4.194464 4.228530 2.410607 3.656762 4.366337 14 H 3.703777 3.772883 3.019331 4.069794 3.439521 15 H 2.716254 4.679373 4.069791 3.019332 2.598495 16 H 3.340142 5.065554 3.656775 2.410607 3.729481 11 12 13 14 15 11 H 0.000000 12 H 3.296915 0.000000 13 H 5.065549 3.729481 0.000000 14 H 4.679390 2.598496 1.746224 0.000000 15 H 3.772882 3.439499 2.877096 2.269245 0.000000 16 H 4.228529 4.366332 2.304009 2.877089 1.746224 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): 4.5431498 3.5233555 2.2868324 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 227.5672169488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.665569860 A.U. after 10 cycles Convg = 0.7776D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-07 9.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014772611 -0.001015580 -0.000430831 2 6 0.001588239 0.000070288 0.000549214 3 6 -0.001600246 0.001244436 0.000002801 4 6 0.001600197 0.001244556 0.000002726 5 6 -0.001588213 0.000070241 0.000549395 6 6 -0.014772595 -0.001015840 -0.000430813 7 1 0.002180126 -0.000509623 -0.000173134 8 1 0.000238650 -0.000192861 0.000008499 9 1 -0.000238640 -0.000192869 0.000008513 10 1 -0.001101762 0.000184455 0.000034092 11 1 -0.002180118 -0.000509649 -0.000173153 12 1 0.001101765 0.000184489 0.000034089 13 1 -0.000102705 0.000096764 -0.000023698 14 1 -0.000039766 0.000122191 0.000033026 15 1 0.000039771 0.000122240 0.000033013 16 1 0.000102686 0.000096760 -0.000023739 ------------------------------------------------------------------- Cartesian Forces: Max 0.014772611 RMS 0.003114547 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 4.36023 # 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 1.423614 1.191085 -0.190559 2 6 0 1.377320 0.029179 0.421855 3 6 0 0.801047 -1.216807 -0.201582 4 6 0 -0.801030 -1.216814 -0.201590 5 6 0 -1.377322 0.029160 0.421853 6 6 0 -1.423628 1.191070 -0.190552 7 1 0 1.734860 2.088226 0.310015 8 1 0 1.645663 -0.032626 1.461545 9 1 0 -1.645670 -0.032657 1.461541 10 1 0 -1.143273 1.299228 -1.220650 11 1 0 -1.734889 2.088203 0.310028 12 1 0 1.143262 1.299231 -1.220659 13 1 0 1.150141 -2.096111 0.324212 14 1 0 1.133923 -1.299601 -1.228887 15 1 0 -1.133895 -1.299601 -1.228900 16 1 0 -1.150122 -2.096128 0.324191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487098 1.507729 0.000000 4 C 3.278283 2.585806 1.602077 0.000000 5 C 3.093600 2.754642 2.585806 1.507729 0.000000 6 C 2.847241 3.093596 3.278287 2.487098 1.314237 7 H 1.073457 2.092849 3.472317 4.197115 3.733355 8 H 2.067903 1.075539 2.209446 3.186633 3.197376 9 H 3.694250 3.197380 3.186630 2.209446 1.075539 10 H 2.767975 3.265613 3.339058 2.736070 2.089418 11 H 3.321377 3.733353 4.197118 3.472317 2.092849 12 H 1.073033 2.089418 2.736069 3.339050 3.265620 13 H 3.338478 2.139627 1.082359 2.203792 3.303692 14 H 2.713957 2.133037 1.083059 2.192312 3.285863 15 H 3.717865 3.285855 2.192313 1.083059 2.133037 16 H 4.206525 3.303699 2.203792 1.082359 2.139627 6 7 8 9 10 6 C 0.000000 7 H 3.321371 0.000000 8 H 3.694239 2.414952 0.000000 9 H 2.067903 4.153570 3.291333 0.000000 10 H 1.073032 3.353968 4.092208 3.036523 0.000000 11 H 1.073458 3.469749 4.153557 2.414951 1.820842 12 H 2.767985 1.820842 3.036523 4.092221 2.286535 13 H 4.206522 4.225018 2.407704 3.656217 4.378889 14 H 3.717882 3.769180 3.017537 4.070588 3.455372 15 H 2.713955 4.698445 4.070585 3.017538 2.598859 16 H 3.338478 5.082533 3.656231 2.407706 3.730284 11 12 13 14 15 11 H 0.000000 12 H 3.353987 0.000000 13 H 5.082527 3.730284 0.000000 14 H 4.698462 2.598861 1.745510 0.000000 15 H 3.769178 3.455349 2.874614 2.267817 0.000000 16 H 4.225018 4.378884 2.300263 2.874607 1.745511 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): 4.5556535 3.4648542 2.2657693 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 227.1106256346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.667506858 A.U. after 10 cycles Convg = 0.7064D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013009715 -0.001078320 -0.000367177 2 6 0.001913023 0.000107096 0.000514695 3 6 -0.000950639 0.001237905 -0.000012944 4 6 0.000950595 0.001238007 -0.000013035 5 6 -0.001913002 0.000107041 0.000514840 6 6 -0.013009699 -0.001078539 -0.000367141 7 1 0.001821384 -0.000446867 -0.000138090 8 1 0.000180444 -0.000144995 0.000032928 9 1 -0.000180435 -0.000145004 0.000032940 10 1 -0.001068595 0.000112764 -0.000000507 11 1 -0.001821375 -0.000446888 -0.000138100 12 1 0.001068595 0.000112791 -0.000000510 13 1 -0.000064776 0.000079620 -0.000043264 14 1 -0.000031281 0.000132865 0.000014342 15 1 0.000031288 0.000132910 0.000014328 16 1 0.000064759 0.000079616 -0.000043305 ------------------------------------------------------------------- Cartesian Forces: Max 0.013009715 RMS 0.002751511 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 4.65102 # 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 1.450355 1.188762 -0.191535 2 6 0 1.381567 0.029117 0.423105 3 6 0 0.799368 -1.214109 -0.201631 4 6 0 -0.799352 -1.214116 -0.201639 5 6 0 -1.381569 0.029097 0.423103 6 6 0 -1.450369 1.188747 -0.191528 7 1 0 1.779252 2.080084 0.308107 8 1 0 1.649629 -0.035829 1.462711 9 1 0 -1.649637 -0.035861 1.462707 10 1 0 -1.169985 1.301380 -1.221418 11 1 0 -1.779280 2.080061 0.308119 12 1 0 1.169974 1.301384 -1.221427 13 1 0 1.148706 -2.094216 0.322871 14 1 0 1.133219 -1.296026 -1.228710 15 1 0 -1.133191 -1.296025 -1.228723 16 1 0 -1.148687 -2.094232 0.322848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314265 0.000000 3 C 2.489513 1.508263 0.000000 4 C 3.291673 2.586956 1.598721 0.000000 5 C 3.121282 2.763136 2.586956 1.508263 0.000000 6 C 2.900724 3.121278 3.291676 2.489513 1.314265 7 H 1.073439 2.092331 3.474437 4.214356 3.769691 8 H 2.067816 1.075572 2.209371 3.186837 3.205178 9 H 3.721044 3.205182 3.186834 2.209371 1.075572 10 H 2.817715 3.291432 3.353506 2.739532 2.089958 11 H 3.387419 3.769688 4.214359 3.474437 2.092331 12 H 1.073301 2.089957 2.739532 3.353499 3.291439 13 H 3.336697 2.138413 1.082463 2.201049 3.304663 14 H 2.711177 2.132175 1.083078 2.190072 3.287643 15 H 3.731573 3.287635 2.190072 1.083078 2.132175 16 H 4.218728 3.304670 2.201049 1.082463 2.138413 6 7 8 9 10 6 C 0.000000 7 H 3.387413 0.000000 8 H 3.721032 2.413918 0.000000 9 H 2.067816 4.191373 3.299266 0.000000 10 H 1.073301 3.412305 4.116175 3.036907 0.000000 11 H 1.073439 3.558533 4.191359 2.413918 1.821282 12 H 2.817725 1.821282 3.036907 4.116188 2.339959 13 H 4.218725 4.221681 2.405642 3.656060 4.392178 14 H 3.731590 3.765274 3.016375 4.071367 3.471501 15 H 2.711174 4.716173 4.071363 3.016376 2.597676 16 H 3.336697 5.098820 3.656075 2.405644 3.730334 11 12 13 14 15 11 H 0.000000 12 H 3.412324 0.000000 13 H 5.098814 3.730335 0.000000 14 H 4.716191 2.597680 1.744921 0.000000 15 H 3.765271 3.471477 2.872561 2.266410 0.000000 16 H 4.221680 4.392173 2.297393 2.872553 1.744921 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): 4.5697071 3.4051359 2.2442946 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 226.6365672074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.669209198 A.U. after 10 cycles Convg = 0.5941D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011427036 -0.001122744 -0.000315538 2 6 0.001985635 0.000134158 0.000488352 3 6 -0.000595821 0.001221854 -0.000035924 4 6 0.000595783 0.001221944 -0.000036028 5 6 -0.001985618 0.000134098 0.000488467 6 6 -0.011427024 -0.001122926 -0.000315486 7 1 0.001521334 -0.000386516 -0.000108196 8 1 0.000122257 -0.000105599 0.000050171 9 1 -0.000122247 -0.000105609 0.000050181 10 1 -0.001018829 0.000051803 -0.000024531 11 1 -0.001521325 -0.000386533 -0.000108199 12 1 0.001018828 0.000051824 -0.000024535 13 1 -0.000045997 0.000068197 -0.000056853 14 1 -0.000028593 0.000138907 0.000002513 15 1 0.000028601 0.000138948 0.000002498 16 1 0.000045981 0.000068193 -0.000056893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011427036 RMS 0.002428661 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 4.94184 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477076 1.186081 -0.192513 2 6 0 1.386336 0.029115 0.424481 3 6 0 0.798140 -1.211102 -0.201752 4 6 0 -0.798124 -1.211110 -0.201761 5 6 0 -1.386339 0.029095 0.424479 6 6 0 -1.477090 1.186065 -0.192506 7 1 0 1.821496 2.071914 0.306394 8 1 0 1.652368 -0.038456 1.464479 9 1 0 -1.652375 -0.038488 1.464475 10 1 0 -1.198856 1.302273 -1.222842 11 1 0 -1.821523 2.071890 0.306406 12 1 0 1.198845 1.302277 -1.222852 13 1 0 1.147496 -2.092352 0.321022 14 1 0 1.132467 -1.291833 -1.228790 15 1 0 -1.132439 -1.291831 -1.228804 16 1 0 -1.147477 -2.092369 0.320999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314338 0.000000 3 C 2.491491 1.508735 0.000000 4 C 3.305018 2.588861 1.596264 0.000000 5 C 3.149356 2.772675 2.588861 1.508735 0.000000 6 C 2.954167 3.149352 3.305022 2.491491 1.314338 7 H 1.073421 2.091970 3.476157 4.230706 3.804899 8 H 2.067811 1.075609 2.209327 3.186908 3.212460 9 H 3.746818 3.212464 3.186905 2.209328 1.075609 10 H 2.869789 3.319310 3.368631 2.742314 2.090406 11 H 3.451715 3.804896 4.230709 3.476157 2.091970 12 H 1.073551 2.090406 2.742314 3.368624 3.319317 13 H 3.334736 2.137375 1.082563 2.198937 3.306291 14 H 2.707893 2.131351 1.083098 2.188262 3.289762 15 H 3.744799 3.289753 2.188262 1.083098 2.131351 16 H 4.230864 3.306299 2.198937 1.082563 2.137375 6 7 8 9 10 6 C 0.000000 7 H 3.451710 0.000000 8 H 3.746807 2.413178 0.000000 9 H 2.067811 4.226432 3.304743 0.000000 10 H 1.073551 3.471805 4.141102 3.037267 0.000000 11 H 1.073421 3.643019 4.226419 2.413178 1.821710 12 H 2.869799 1.821710 3.037267 4.141115 2.397701 13 H 4.230860 4.218483 2.404345 3.655833 4.405946 14 H 3.744817 3.761163 3.015783 4.071842 3.487763 15 H 2.707890 4.732583 4.071839 3.015784 2.594961 16 H 3.334735 5.114320 3.655849 2.404347 3.729568 11 12 13 14 15 11 H 0.000000 12 H 3.471824 0.000000 13 H 5.114313 3.729569 0.000000 14 H 4.732602 2.594966 1.744412 0.000000 15 H 3.761160 3.487738 2.870696 2.264906 0.000000 16 H 4.218483 4.405942 2.294973 2.870688 1.744412 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): 4.5853471 3.3453374 2.2228600 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 226.1602210385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.670705281 A.U. after 10 cycles Convg = 0.5457D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.65D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010022993 -0.001148885 -0.000271412 2 6 0.001879280 0.000164310 0.000467275 3 6 -0.000390155 0.001184890 -0.000064608 4 6 0.000390125 0.001184972 -0.000064725 5 6 -0.001879266 0.000164249 0.000467364 6 6 -0.010022985 -0.001149033 -0.000271345 7 1 0.001272711 -0.000332764 -0.000082646 8 1 0.000062586 -0.000071153 0.000061951 9 1 -0.000062577 -0.000071164 0.000061958 10 1 -0.000962501 0.000002009 -0.000039701 11 1 -0.001272704 -0.000332779 -0.000082644 12 1 0.000962499 0.000002025 -0.000039706 13 1 -0.000035004 0.000060266 -0.000065593 14 1 -0.000026686 0.000141378 -0.000005260 15 1 0.000026695 0.000141416 -0.000005275 16 1 0.000034989 0.000060263 -0.000065632 ------------------------------------------------------------------- Cartesian Forces: Max 0.010022993 RMS 0.002139895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 5.23267 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503757 1.183033 -0.193492 2 6 0 1.391279 0.029204 0.426002 3 6 0 0.797205 -1.207819 -0.201976 4 6 0 -0.797189 -1.207826 -0.201986 5 6 0 -1.391281 0.029184 0.426000 6 6 0 -1.503771 1.183017 -0.193484 7 1 0 1.861728 2.063744 0.304907 8 1 0 1.653433 -0.040424 1.466890 9 1 0 -1.653439 -0.040456 1.466887 10 1 0 -1.229849 1.301877 -1.224912 11 1 0 -1.861755 2.063719 0.304920 12 1 0 1.229839 1.301882 -1.224922 13 1 0 1.146433 -2.090477 0.318700 14 1 0 1.131680 -1.287034 -1.229104 15 1 0 -1.131652 -1.287031 -1.229118 16 1 0 -1.146415 -2.090494 0.318675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314437 0.000000 3 C 2.493082 1.509140 0.000000 4 C 3.318226 2.591138 1.594393 0.000000 5 C 3.177481 2.782560 2.591139 1.509140 0.000000 6 C 3.007528 3.177477 3.318230 2.493082 1.314437 7 H 1.073405 2.091732 3.477537 4.246168 3.838771 8 H 2.067878 1.075649 2.209310 3.186458 3.218474 9 H 3.771163 3.218478 3.186455 2.209310 1.075649 10 H 2.924133 3.348959 3.384364 2.744482 2.090771 11 H 3.514356 3.838768 4.246171 3.477537 2.091732 12 H 1.073781 2.090771 2.744483 3.384357 3.348966 13 H 3.332550 2.136471 1.082659 2.197238 3.308243 14 H 2.704101 2.130551 1.083116 2.186728 3.291980 15 H 3.757541 3.291971 2.186728 1.083116 2.130550 16 H 4.242842 3.308251 2.197237 1.082659 2.136472 6 7 8 9 10 6 C 0.000000 7 H 3.514350 0.000000 8 H 3.771151 2.412699 0.000000 9 H 2.067878 4.258433 3.306872 0.000000 10 H 1.073780 3.532512 4.166640 3.037609 0.000000 11 H 1.073405 3.723483 4.258420 2.412699 1.822113 12 H 2.924143 1.822113 3.037609 4.166653 2.459688 13 H 4.242838 4.215376 2.403769 3.655161 4.420128 14 H 3.757560 3.756844 3.015733 4.071758 3.504183 15 H 2.704097 4.747762 4.071754 3.015734 2.590773 16 H 3.332549 5.129016 3.655178 2.403771 3.727976 11 12 13 14 15 11 H 0.000000 12 H 3.532530 0.000000 13 H 5.129009 3.727979 0.000000 14 H 4.747782 2.590779 1.743971 0.000000 15 H 3.756841 3.504158 2.868961 2.263332 0.000000 16 H 4.215375 4.420123 2.292849 2.868952 1.743971 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): 4.6025096 3.2862690 2.2017829 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 225.6916853265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.672020259 A.U. after 10 cycles Convg = 0.4332D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.36D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.93D-08. Inverted reduced A of dimension 314 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 0.008788862 -0.001159774 -0.000231485 2 6 0.001659973 0.000202416 0.000448212 3 6 -0.000264070 0.001125848 -0.000097122 4 6 0.000264047 0.001125927 -0.000097252 5 6 -0.001659962 0.000202356 0.000448281 6 6 -0.008788858 -0.001159893 -0.000231404 7 1 0.001066327 -0.000285702 -0.000060150 8 1 0.000001766 -0.000039490 0.000068848 9 1 -0.000001758 -0.000039501 0.000068855 10 1 -0.000906482 -0.000038381 -0.000047199 11 1 -0.001066322 -0.000285715 -0.000060143 12 1 0.000906479 -0.000038370 -0.000047205 13 1 -0.000027099 0.000054337 -0.000070586 14 1 -0.000024060 0.000140786 -0.000010504 15 1 0.000024071 0.000140823 -0.000010519 16 1 0.000027085 0.000054335 -0.000070626 ------------------------------------------------------------------- Cartesian Forces: Max 0.008788862 RMS 0.001882709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step 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 = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 5.52350 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530381 1.179613 -0.194465 2 6 0 1.396068 0.029424 0.427681 3 6 0 0.796469 -1.204304 -0.202338 4 6 0 -0.796453 -1.204311 -0.202348 5 6 0 -1.396071 0.029404 0.427680 6 6 0 -1.530395 1.179596 -0.194457 7 1 0 1.900024 2.055599 0.303706 8 1 0 1.652315 -0.041603 1.469990 9 1 0 -1.652321 -0.041636 1.469988 10 1 0 -1.263032 1.300160 -1.227624 11 1 0 -1.900052 2.055574 0.303720 12 1 0 1.263021 1.300165 -1.227634 13 1 0 1.145505 -2.088564 0.315940 14 1 0 1.130898 -1.281654 -1.229640 15 1 0 -1.130869 -1.281649 -1.229655 16 1 0 -1.145487 -2.088581 0.315914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314549 0.000000 3 C 2.494344 1.509480 0.000000 4 C 3.331263 2.593490 1.592922 0.000000 5 C 3.205334 2.792139 2.593490 1.509480 0.000000 6 C 3.060775 3.205330 3.331267 2.494343 1.314549 7 H 1.073388 2.091585 3.478633 4.260763 3.871057 8 H 2.068006 1.075693 2.209305 3.185133 3.222438 9 H 3.793605 3.222442 3.185129 2.209306 1.075693 10 H 2.980789 3.380180 3.400750 2.746136 2.091065 11 H 3.575383 3.871054 4.260766 3.478633 2.091585 12 H 1.073990 2.091066 2.746137 3.400742 3.380188 13 H 3.330109 2.135683 1.082753 2.195843 3.310269 14 H 2.699817 2.129779 1.083132 2.185405 3.294110 15 H 3.769839 3.294100 2.185405 1.083132 2.129778 16 H 4.254627 3.310279 2.195843 1.082753 2.135684 6 7 8 9 10 6 C 0.000000 7 H 3.575377 0.000000 8 H 3.793594 2.412434 0.000000 9 H 2.068006 4.286930 3.304636 0.000000 10 H 1.073990 3.594521 4.192457 3.037939 0.000000 11 H 1.073388 3.800076 4.286916 2.412434 1.822487 12 H 2.980799 1.822487 3.037939 4.192471 2.526052 13 H 4.254623 4.212308 2.403901 3.653707 4.434760 14 H 3.769859 3.752328 3.016224 4.070866 3.520891 15 H 2.699812 4.761800 4.070862 3.016226 2.585191 16 H 3.330108 5.142910 3.653725 2.403904 3.725573 11 12 13 14 15 11 H 0.000000 12 H 3.594540 0.000000 13 H 5.142902 3.725577 0.000000 14 H 4.761821 2.585199 1.743599 0.000000 15 H 3.752325 3.520864 2.867378 2.261768 0.000000 16 H 4.212308 4.434756 2.290992 2.867368 1.743599 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): 4.6210713 3.2285452 2.1813031 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 225.2381042110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.673177253 A.U. after 9 cycles Convg = 0.8965D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-10 6.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-15 1.84D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007712298 -0.001160226 -0.000193831 2 6 0.001379777 0.000248450 0.000428688 3 6 -0.000183949 0.001050136 -0.000131177 4 6 0.000183935 0.001050214 -0.000131319 5 6 -0.001379769 0.000248393 0.000428742 6 6 -0.007712299 -0.001160319 -0.000193735 7 1 0.000894397 -0.000244372 -0.000039934 8 1 -0.000058660 -0.000009534 0.000070312 9 1 0.000058667 -0.000009546 0.000070316 10 1 -0.000854626 -0.000071673 -0.000047281 11 1 -0.000894394 -0.000244384 -0.000039923 12 1 0.000854624 -0.000071667 -0.000047289 13 1 -0.000020631 0.000049606 -0.000072715 14 1 -0.000020606 0.000137640 -0.000014039 15 1 0.000020619 0.000137677 -0.000014056 16 1 0.000020617 0.000049605 -0.000072757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712299 RMS 0.001655820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 5.81433 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556919 1.175819 -0.195415 2 6 0 1.400409 0.029825 0.429523 3 6 0 0.795873 -1.200615 -0.202871 4 6 0 -0.795857 -1.200621 -0.202881 5 6 0 -1.400412 0.029804 0.429522 6 6 0 -1.556933 1.175802 -0.195407 7 1 0 1.936388 2.047513 0.302864 8 1 0 1.648502 -0.041835 1.473810 9 1 0 -1.648509 -0.041868 1.473807 10 1 0 -1.298509 1.297073 -1.230960 11 1 0 -1.936415 2.047487 0.302878 12 1 0 1.298498 1.297078 -1.230971 13 1 0 1.144720 -2.086595 0.312784 14 1 0 1.130172 -1.275739 -1.230394 15 1 0 -1.130142 -1.275733 -1.230410 16 1 0 -1.144704 -2.086612 0.312756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314666 0.000000 3 C 2.495332 1.509757 0.000000 4 C 3.344111 2.595673 1.591731 0.000000 5 C 3.232600 2.800821 2.595673 1.509757 0.000000 6 C 3.113852 3.232596 3.344116 2.495332 1.314666 7 H 1.073373 2.091502 3.479493 4.274496 3.901464 8 H 2.068183 1.075742 2.209300 3.182605 3.223592 9 H 3.813638 3.223596 3.182601 2.209300 1.075742 10 H 3.039823 3.412812 3.417872 2.747377 2.091305 11 H 3.634761 3.901461 4.274500 3.479493 2.091502 12 H 1.074179 2.091305 2.747379 3.417864 3.412819 13 H 3.327389 2.135003 1.082846 2.194699 3.312170 14 H 2.695076 2.129049 1.083145 2.184265 3.296001 15 H 3.781748 3.295990 2.184266 1.083145 2.129049 16 H 4.266200 3.312180 2.194699 1.082846 2.135003 6 7 8 9 10 6 C 0.000000 7 H 3.634755 0.000000 8 H 3.813626 2.412336 0.000000 9 H 2.068184 4.311392 3.297011 0.000000 10 H 1.074179 3.657914 4.218214 3.038261 0.000000 11 H 1.073373 3.872803 4.311378 2.412337 1.822829 12 H 3.039833 1.822829 3.038261 4.218228 2.597007 13 H 4.266196 4.209238 2.404750 3.651166 4.449913 14 H 3.781770 3.747649 3.017268 4.068933 3.538058 15 H 2.695070 4.774777 4.068928 3.017270 2.578309 16 H 3.327388 5.155988 3.651186 2.404753 3.722371 11 12 13 14 15 11 H 0.000000 12 H 3.657932 0.000000 13 H 5.155980 3.722375 0.000000 14 H 4.774800 2.578318 1.743301 0.000000 15 H 3.747644 3.538029 2.865999 2.260314 0.000000 16 H 4.209237 4.449909 2.289424 2.865988 1.743301 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): 4.6408920 3.1726649 2.1616176 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 224.8051288272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.674197964 A.U. after 9 cycles Convg = 0.8916D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.70D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.77D-08. Inverted reduced A of dimension 314 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 0.006780059 -0.001154922 -0.000157663 2 6 0.001077676 0.000300275 0.000407479 3 6 -0.000132261 0.000965265 -0.000164460 4 6 0.000132256 0.000965346 -0.000164617 5 6 -0.001077671 0.000300220 0.000407522 6 6 -0.006780065 -0.001154992 -0.000157553 7 1 0.000751097 -0.000207979 -0.000021953 8 1 -0.000116536 0.000019065 0.000065097 9 1 0.000116541 0.000019052 0.000065100 10 1 -0.000808499 -0.000099887 -0.000039475 11 1 -0.000751095 -0.000207990 -0.000021939 12 1 0.000808497 -0.000099885 -0.000039485 13 1 -0.000015106 0.000045649 -0.000072674 14 1 -0.000016605 0.000132549 -0.000016322 15 1 0.000016621 0.000132587 -0.000016339 16 1 0.000015091 0.000045648 -0.000072717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780065 RMS 0.001458295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 6.10514 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583321 1.171651 -0.196320 2 6 0 1.404046 0.030453 0.431516 3 6 0 0.795375 -1.196806 -0.203601 4 6 0 -0.795359 -1.196813 -0.203612 5 6 0 -1.404048 0.030433 0.431515 6 6 0 -1.583335 1.171633 -0.196311 7 1 0 1.970771 2.039527 0.302451 8 1 0 1.641552 -0.040956 1.478336 9 1 0 -1.641558 -0.040989 1.478333 10 1 0 -1.336358 1.292556 -1.234871 11 1 0 -1.970798 2.039500 0.302465 12 1 0 1.336347 1.292561 -1.234882 13 1 0 1.144096 -2.084556 0.309285 14 1 0 1.129551 -1.269355 -1.231359 15 1 0 -1.129521 -1.269347 -1.231376 16 1 0 -1.144080 -2.084573 0.309255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314781 0.000000 3 C 2.496097 1.509974 0.000000 4 C 3.356753 2.597490 1.590734 0.000000 5 C 3.258977 2.808094 2.597490 1.509974 0.000000 6 C 3.166656 3.258973 3.356758 2.496096 1.314781 7 H 1.073359 2.091461 3.480158 4.287361 3.929697 8 H 2.068399 1.075798 2.209280 3.178599 3.221275 9 H 3.830771 3.221279 3.178594 2.209281 1.075798 10 H 3.101246 3.446674 3.435801 2.748296 2.091502 11 H 3.692386 3.929694 4.287365 3.480157 2.091462 12 H 1.074350 2.091502 2.748298 3.435792 3.446681 13 H 3.324370 2.134427 1.082939 2.193772 3.313783 14 H 2.689930 2.128381 1.083155 2.183302 3.297533 15 H 3.793326 3.297522 2.183302 1.083155 2.128380 16 H 4.277536 3.313794 2.193772 1.082939 2.134427 6 7 8 9 10 6 C 0.000000 7 H 3.692380 0.000000 8 H 3.830759 2.412363 0.000000 9 H 2.068400 4.331301 3.283111 0.000000 10 H 1.074349 3.722690 4.243547 3.038580 0.000000 11 H 1.073359 3.941569 4.331287 2.412364 1.823141 12 H 3.101257 1.823141 3.038580 4.243561 2.672704 13 H 4.277531 4.206126 2.406334 3.647288 4.465641 14 H 3.793350 3.742850 3.018867 4.065755 3.555856 15 H 2.689924 4.786761 4.065751 3.018869 2.570242 16 H 3.324368 5.168224 3.647310 2.406338 3.718373 11 12 13 14 15 11 H 0.000000 12 H 3.722709 0.000000 13 H 5.168215 3.718377 0.000000 14 H 4.786785 2.570252 1.743086 0.000000 15 H 3.742845 3.555824 2.864879 2.259072 0.000000 16 H 4.206125 4.465636 2.288176 2.864868 1.743086 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): 4.6618438 3.1190420 2.1428912 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 224.3975495432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.675102832 A.U. after 10 cycles Convg = 0.5157D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 5.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.69D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005979220 -0.001147063 -0.000122842 2 6 0.000782190 0.000354944 0.000384201 3 6 -0.000099138 0.000878152 -0.000194732 4 6 0.000099141 0.000878238 -0.000194904 5 6 -0.000782188 0.000354891 0.000384235 6 6 -0.005979230 -0.001147113 -0.000122718 7 1 0.000632262 -0.000176218 -0.000006688 8 1 -0.000169400 0.000046143 0.000051900 9 1 0.000169403 0.000046129 0.000051902 10 1 -0.000767965 -0.000124364 -0.000023172 11 1 -0.000632262 -0.000176229 -0.000006671 12 1 0.000767964 -0.000124365 -0.000023182 13 1 -0.000010412 0.000042276 -0.000071014 14 1 -0.000012379 0.000126132 -0.000017618 15 1 0.000012397 0.000126170 -0.000017636 16 1 0.000010398 0.000042276 -0.000071060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979230 RMS 0.001289055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 6.39593 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609513 1.167114 -0.197145 2 6 0 1.406783 0.031354 0.433632 3 6 0 0.794942 -1.192934 -0.204546 4 6 0 -0.794926 -1.192939 -0.204558 5 6 0 -1.406786 0.031333 0.433631 6 6 0 -1.609527 1.167097 -0.197136 7 1 0 2.003127 2.031686 0.302511 8 1 0 1.631183 -0.038827 1.483487 9 1 0 -1.631189 -0.038861 1.483485 10 1 0 -1.376554 1.286565 -1.239251 11 1 0 -2.003154 2.031659 0.302527 12 1 0 1.376543 1.286569 -1.239263 13 1 0 1.143643 -2.082433 0.305510 14 1 0 1.129078 -1.262590 -1.232523 15 1 0 -1.129047 -1.262580 -1.232541 16 1 0 -1.143628 -2.082451 0.305477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314888 0.000000 3 C 2.496679 1.510132 0.000000 4 C 3.369159 2.598788 1.589867 0.000000 5 C 3.284195 2.813569 2.598788 1.510132 0.000000 6 C 3.219041 3.284191 3.369164 2.496678 1.314888 7 H 1.073347 2.091446 3.480659 4.299352 3.955516 8 H 2.068644 1.075861 2.209234 3.172928 3.215023 9 H 3.844612 3.215027 3.172923 2.209235 1.075861 10 H 3.164941 3.481532 3.454551 2.748967 2.091663 11 H 3.748130 3.955513 4.299356 3.480658 2.091446 12 H 1.074502 2.091664 2.748970 3.454541 3.481539 13 H 3.321032 2.133952 1.083032 2.193038 3.314982 14 H 2.684453 2.127788 1.083160 2.182511 3.298622 15 H 3.804624 3.298610 2.182511 1.083160 2.127787 16 H 4.288599 3.314994 2.193038 1.083032 2.133953 6 7 8 9 10 6 C 0.000000 7 H 3.748124 0.000000 8 H 3.844599 2.412482 0.000000 9 H 2.068644 4.346276 3.262371 0.000000 10 H 1.074502 3.788731 4.268073 3.038895 0.000000 11 H 1.073347 4.006282 4.346261 2.412483 1.823423 12 H 3.164952 1.823423 3.038895 4.268088 2.753098 13 H 4.288594 4.202939 2.408662 3.641909 4.481945 14 H 3.804650 3.737987 3.020996 4.061192 3.574413 15 H 2.684446 4.797821 4.061187 3.020998 2.561141 16 H 3.321030 5.179594 3.641933 2.408667 3.713584 11 12 13 14 15 11 H 0.000000 12 H 3.788751 0.000000 13 H 5.179584 3.713589 0.000000 14 H 4.797847 2.561152 1.742957 0.000000 15 H 3.737981 3.574379 2.864067 2.258125 0.000000 16 H 4.202938 4.481939 2.287270 2.864054 1.742957 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): 4.6838307 3.0679943 2.1252450 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 224.0192343277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.675910783 A.U. after 10 cycles Convg = 0.4960D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.98D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.60D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005297091 -0.001137962 -0.000089401 2 6 0.000513770 0.000409181 0.000358529 3 6 -0.000078332 0.000794150 -0.000219967 4 6 0.000078343 0.000794243 -0.000220155 5 6 -0.000513773 0.000409127 0.000358557 6 6 -0.005297104 -0.001137996 -0.000089261 7 1 0.000534537 -0.000149109 0.000005319 8 1 -0.000214911 0.000071183 0.000030240 9 1 0.000214912 0.000071168 0.000030243 10 1 -0.000731944 -0.000145708 0.000001529 11 1 -0.000534539 -0.000149119 0.000005338 12 1 0.000731943 -0.000145713 0.000001518 13 1 -0.000006569 0.000039395 -0.000068117 14 1 -0.000008238 0.000118861 -0.000018093 15 1 0.000008259 0.000118902 -0.000018113 16 1 0.000006554 0.000039396 -0.000068167 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297104 RMS 0.001146468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 6.68671 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635417 1.162224 -0.197854 2 6 0 1.408510 0.032556 0.435823 3 6 0 0.794548 -1.189044 -0.205707 4 6 0 -0.794532 -1.189049 -0.205720 5 6 0 -1.408512 0.032535 0.435823 6 6 0 -1.635431 1.162207 -0.197844 7 1 0 2.033462 2.024025 0.303058 8 1 0 1.617340 -0.035361 1.489105 9 1 0 -1.617345 -0.035396 1.489103 10 1 0 -1.418943 1.279090 -1.243937 11 1 0 -2.033489 2.023997 0.303075 12 1 0 1.418932 1.279095 -1.243949 13 1 0 1.143362 -2.080215 0.301545 14 1 0 1.128785 -1.255554 -1.233861 15 1 0 -1.128752 -1.255541 -1.233880 16 1 0 -1.143348 -2.080233 0.301509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314984 0.000000 3 C 2.497115 1.510237 0.000000 4 C 3.381301 2.599478 1.589079 0.000000 5 C 3.308058 2.817021 2.599478 1.510237 0.000000 6 C 3.270848 3.308053 3.381307 2.497113 1.314984 7 H 1.073338 2.091444 3.481028 4.310481 3.978799 8 H 2.068905 1.075930 2.209153 3.165525 3.204651 9 H 3.854942 3.204655 3.165519 2.209154 1.075930 10 H 3.230644 3.517091 3.474068 2.749453 2.091794 11 H 3.801901 3.978796 4.310485 3.481027 2.091445 12 H 1.074634 2.091794 2.749456 3.474057 3.517099 13 H 3.317368 2.133574 1.083127 2.192471 3.315691 14 H 2.678738 2.127280 1.083161 2.181890 3.299226 15 H 3.815700 3.299212 2.181890 1.083161 2.127278 16 H 4.299352 3.315704 2.192470 1.083127 2.133575 6 7 8 9 10 6 C 0.000000 7 H 3.801895 0.000000 8 H 3.854929 2.412661 0.000000 9 H 2.068905 4.356181 3.234685 0.000000 10 H 1.074634 3.855804 4.291423 3.039201 0.000000 11 H 1.073338 4.066951 4.356165 2.412662 1.823677 12 H 3.230655 1.823677 3.039201 4.291438 2.837876 13 H 4.299346 4.199651 2.411718 3.634981 4.498762 14 H 3.815729 3.733122 3.023591 4.055188 3.593806 15 H 2.678731 4.808048 4.055183 3.023593 2.551209 16 H 3.317366 5.190092 3.635008 2.411723 3.708020 11 12 13 14 15 11 H 0.000000 12 H 3.855824 0.000000 13 H 5.190082 3.708026 0.000000 14 H 4.808077 2.551222 1.742915 0.000000 15 H 3.733116 3.593769 2.863585 2.257536 0.000000 16 H 4.199650 4.498756 2.286709 2.863572 1.742915 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): 4.7068010 3.0197060 2.1087340 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 223.6726372411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.676638690 A.U. after 10 cycles Convg = 0.3877D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 4.80D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-15 1.51D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004720561 -0.001127480 -0.000057308 2 6 0.000285737 0.000459848 0.000329868 3 6 -0.000065681 0.000716798 -0.000238577 4 6 0.000065699 0.000716899 -0.000238785 5 6 -0.000285745 0.000459790 0.000329891 6 6 -0.004720576 -0.001127498 -0.000057151 7 1 0.000455125 -0.000126719 0.000013799 8 1 -0.000250918 0.000093406 0.000001038 9 1 0.000250916 0.000093389 0.000001042 10 1 -0.000698683 -0.000163864 0.000033314 11 1 -0.000455128 -0.000126730 0.000013821 12 1 0.000698684 -0.000163872 0.000033303 13 1 -0.000003580 0.000036956 -0.000064206 14 1 -0.000004399 0.000111038 -0.000017884 15 1 0.000004422 0.000111082 -0.000017905 16 1 0.000003564 0.000036957 -0.000064260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720576 RMS 0.001028038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 6.97749 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660968 1.157005 -0.198408 2 6 0 1.409210 0.034076 0.438027 3 6 0 0.794174 -1.185172 -0.207069 4 6 0 -0.794157 -1.185177 -0.207083 5 6 0 -1.409213 0.034055 0.438027 6 6 0 -1.660983 1.156987 -0.198397 7 1 0 2.061878 2.016558 0.304067 8 1 0 1.600232 -0.030543 1.494963 9 1 0 -1.600238 -0.030579 1.494961 10 1 0 -1.463239 1.270182 -1.248712 11 1 0 -2.061906 2.016530 0.304086 12 1 0 1.463229 1.270186 -1.248725 13 1 0 1.143240 -2.077889 0.297492 14 1 0 1.128685 -1.248373 -1.235340 15 1 0 -1.128651 -1.248357 -1.235361 16 1 0 -1.143227 -2.077907 0.297452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 C 2.497439 1.510294 0.000000 4 C 3.393160 2.599534 1.588331 0.000000 5 C 3.330477 2.818423 2.599534 1.510293 0.000000 6 C 3.321951 3.330473 3.393167 2.497438 1.315066 7 H 1.073332 2.091448 3.481295 4.320801 3.999592 8 H 2.069170 1.076001 2.209030 3.156460 3.190305 9 H 3.861777 3.190309 3.156454 2.209031 1.076001 10 H 3.297973 3.553029 3.494238 2.749809 2.091894 11 H 3.853710 3.999589 4.320806 3.481294 2.091448 12 H 1.074746 2.091894 2.749813 3.494227 3.553037 13 H 3.313381 2.133281 1.083223 2.192040 3.315882 14 H 2.672900 2.126859 1.083159 2.181428 3.299349 15 H 3.826619 3.299334 2.181429 1.083159 2.126858 16 H 4.309761 3.315897 2.192040 1.083223 2.133282 6 7 8 9 10 6 C 0.000000 7 H 3.853703 0.000000 8 H 3.861763 2.412876 0.000000 9 H 2.069170 4.361204 3.200470 0.000000 10 H 1.074746 3.923603 4.313293 3.039489 0.000000 11 H 1.073332 4.123785 4.361187 2.412877 1.823902 12 H 3.297984 1.823902 3.039489 4.313309 2.926468 13 H 4.309756 4.196240 2.415452 3.626580 4.515979 14 H 3.826651 3.728324 3.026553 4.047788 3.614052 15 H 2.672892 4.817570 4.047783 3.026556 2.540702 16 H 3.313378 5.199748 3.626610 2.415458 3.701720 11 12 13 14 15 11 H 0.000000 12 H 3.923624 0.000000 13 H 5.199737 3.701728 0.000000 14 H 4.817602 2.540716 1.742952 0.000000 15 H 3.728317 3.614011 2.863433 2.257336 0.000000 16 H 4.196239 4.515972 2.286467 2.863418 1.742952 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): 4.7307576 2.9741871 2.0933261 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 223.3582456759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.677300770 A.U. after 10 cycles Convg = 0.2846D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 4.61D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004235574 -0.001114620 -0.000026334 2 6 0.000105254 0.000504195 0.000297346 3 6 -0.000058196 0.000647953 -0.000249623 4 6 0.000058221 0.000648061 -0.000249853 5 6 -0.000105269 0.000504130 0.000297366 6 6 -0.004235588 -0.001114625 -0.000026157 7 1 0.000391434 -0.000108925 0.000018974 8 1 -0.000275812 0.000112005 -0.000033147 9 1 0.000275808 0.000111985 -0.000033140 10 1 -0.000666200 -0.000178405 0.000069417 11 1 -0.000391439 -0.000108936 0.000018998 12 1 0.000666203 -0.000178416 0.000069408 13 1 -0.000001427 0.000034941 -0.000059449 14 1 -0.000001036 0.000102833 -0.000017137 15 1 0.000001063 0.000102880 -0.000017160 16 1 0.000001410 0.000034942 -0.000059508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235588 RMS 0.000930364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 7.26827 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686143 1.151486 -0.198770 2 6 0 1.408968 0.035913 0.440173 3 6 0 0.793806 -1.181341 -0.208601 4 6 0 -0.793790 -1.181345 -0.208616 5 6 0 -1.408970 0.035891 0.440172 6 6 0 -1.686157 1.151468 -0.198758 7 1 0 2.088595 2.009268 0.305488 8 1 0 1.580301 -0.024431 1.500800 9 1 0 -1.580308 -0.024469 1.500798 10 1 0 -1.509072 1.259947 -1.253340 11 1 0 -2.088623 2.009239 0.305509 12 1 0 1.509061 1.259949 -1.253354 13 1 0 1.143252 -2.075438 0.293457 14 1 0 1.128778 -1.241176 -1.236918 15 1 0 -1.128742 -1.241157 -1.236941 16 1 0 -1.143240 -2.075456 0.293413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315134 0.000000 3 C 2.497688 1.510311 0.000000 4 C 3.404741 2.598997 1.587595 0.000000 5 C 3.351496 2.817938 2.598997 1.510311 0.000000 6 C 3.372300 3.351491 3.404749 2.497686 1.315134 7 H 1.073329 2.091450 3.481487 4.330410 4.018124 8 H 2.069425 1.076070 2.208861 3.145928 3.172430 9 H 3.865372 3.172435 3.145920 2.208862 1.076070 10 H 3.366493 3.589039 3.514913 2.750088 2.091965 11 H 3.903702 4.018120 4.330417 3.481486 2.091450 12 H 1.074835 2.091965 2.750091 3.514900 3.589047 13 H 3.309087 2.133057 1.083320 2.191713 3.315580 14 H 2.667065 2.126522 1.083154 2.181112 3.299045 15 H 3.837461 3.299028 2.181112 1.083154 2.126521 16 H 4.319815 3.315597 2.191713 1.083320 2.133058 6 7 8 9 10 6 C 0.000000 7 H 3.903695 0.000000 8 H 3.865357 2.413102 0.000000 9 H 2.069426 4.361846 3.160609 0.000000 10 H 1.074834 3.991821 4.333490 3.039749 0.000000 11 H 1.073329 4.177217 4.361827 2.413104 1.824096 12 H 3.366506 1.824096 3.039749 4.333508 3.018133 13 H 4.319809 4.192689 2.419777 3.616894 4.533453 14 H 3.837497 3.723661 3.029759 4.039135 3.635126 15 H 2.667056 4.826552 4.039129 3.029762 2.529909 16 H 3.309083 5.208634 3.616928 2.419784 3.694751 11 12 13 14 15 11 H 0.000000 12 H 3.991844 0.000000 13 H 5.208622 3.694760 0.000000 14 H 4.826588 2.529924 1.743057 0.000000 15 H 3.723654 3.635080 2.863581 2.257520 0.000000 16 H 4.192688 4.533445 2.286492 2.863564 1.743058 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): 4.7557603 2.9312628 2.0788993 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 223.0743522832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.677908197 A.U. after 10 cycles Convg = 0.2539D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+01 2.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.39D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-15 1.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003827226 -0.001098369 0.000003736 2 6 -0.000025830 0.000540269 0.000260286 3 6 -0.000053704 0.000588177 -0.000252972 4 6 0.000053736 0.000588294 -0.000253226 5 6 0.000025807 0.000540195 0.000260302 6 6 -0.003827239 -0.001098361 0.000003935 7 1 0.000341012 -0.000095277 0.000021508 8 1 -0.000288789 0.000126363 -0.000068759 9 1 0.000288781 0.000126339 -0.000068749 10 1 -0.000632688 -0.000188874 0.000106287 11 1 -0.000341018 -0.000095290 0.000021536 12 1 0.000632695 -0.000188889 0.000106280 13 1 -0.000000041 0.000033319 -0.000054022 14 1 0.000001729 0.000094365 -0.000016014 15 1 -0.000001699 0.000094416 -0.000016040 16 1 0.000000022 0.000033321 -0.000054087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827239 RMS 0.000849455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 7.55908 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710959 1.145696 -0.198915 2 6 0 1.407939 0.038049 0.442188 3 6 0 0.793437 -1.177555 -0.210263 4 6 0 -0.793420 -1.177558 -0.210280 5 6 0 -1.407942 0.038027 0.442188 6 6 0 -1.710973 1.145679 -0.198901 7 1 0 2.113923 2.002111 0.307255 8 1 0 1.558151 -0.017142 1.506354 9 1 0 -1.558158 -0.017183 1.506352 10 1 0 -1.556040 1.248530 -1.257592 11 1 0 -2.113952 2.002081 0.307278 12 1 0 1.556030 1.248532 -1.257608 13 1 0 1.143362 -2.072847 0.289540 14 1 0 1.129047 -1.234081 -1.238552 15 1 0 -1.129008 -1.234057 -1.238578 16 1 0 -1.143352 -2.072865 0.289491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.497894 1.510298 0.000000 4 C 3.416073 2.597961 1.586857 0.000000 5 C 3.371274 2.815881 2.597961 1.510298 0.000000 6 C 3.421932 3.371269 3.416082 2.497892 1.315187 7 H 1.073328 2.091448 3.481635 4.339444 4.034769 8 H 2.069659 1.076131 2.208646 3.134212 3.151698 9 H 3.866181 3.151703 3.134203 2.208647 1.076131 10 H 3.435790 3.624871 3.535934 2.750338 2.092010 11 H 3.952160 4.034766 4.339452 3.481634 2.091449 12 H 1.074900 2.092010 2.750341 3.535919 3.624881 13 H 3.304508 2.132882 1.083419 2.191457 3.314851 14 H 2.661354 2.126260 1.083147 2.180921 3.298402 15 H 3.848316 3.298383 2.180921 1.083147 2.126259 16 H 4.329523 3.314870 2.191457 1.083420 2.132883 6 7 8 9 10 6 C 0.000000 7 H 3.952151 0.000000 8 H 3.866164 2.413318 0.000000 9 H 2.069659 4.358849 3.116310 0.000000 10 H 1.074900 4.060204 4.351955 3.039971 0.000000 11 H 1.073328 4.227875 4.358829 2.413320 1.824259 12 H 3.435804 1.824260 3.039971 4.351975 3.112070 13 H 4.329516 4.188983 2.424584 3.606189 4.551037 14 H 3.848356 3.719198 3.033080 4.029443 3.656968 15 H 2.661344 4.835182 4.029436 3.033083 2.519119 16 H 3.304504 5.216855 3.606226 2.424592 3.687200 11 12 13 14 15 11 H 0.000000 12 H 4.060230 0.000000 13 H 5.216842 3.687210 0.000000 14 H 4.835222 2.519135 1.743215 0.000000 15 H 3.719190 3.656917 2.863979 2.258055 0.000000 16 H 4.188981 4.551028 2.286714 2.863960 1.743215 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): 4.7819209 2.8906026 2.0652592 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 222.8173148536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.678469108 A.U. after 10 cycles Convg = 0.2629D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.17D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003480491 -0.001078092 0.000032868 2 6 -0.000109714 0.000567022 0.000218674 3 6 -0.000050665 0.000537159 -0.000249212 4 6 0.000050702 0.000537285 -0.000249495 5 6 0.000109681 0.000566933 0.000218688 6 6 -0.003480501 -0.001078072 0.000033091 7 1 0.000301519 -0.000085075 0.000022269 8 1 -0.000290005 0.000136205 -0.000102227 9 1 0.000289993 0.000136177 -0.000102212 10 1 -0.000596846 -0.000195046 0.000140498 11 1 -0.000301526 -0.000085089 0.000022301 12 1 0.000596857 -0.000195066 0.000140494 13 1 0.000000687 0.000032036 -0.000048148 14 1 0.000003828 0.000085765 -0.000014671 15 1 -0.000003794 0.000085820 -0.000014700 16 1 -0.000000707 0.000032038 -0.000048219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480501 RMS 0.000781254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 7.84990 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735476 1.139663 -0.198824 2 6 0 1.406330 0.040461 0.444012 3 6 0 0.793062 -1.173802 -0.212012 4 6 0 -0.793045 -1.173804 -0.212032 5 6 0 -1.406333 0.040438 0.444012 6 6 0 -1.735491 1.139646 -0.198809 7 1 0 2.138235 1.995018 0.309299 8 1 0 1.534461 -0.008831 1.511402 9 1 0 -1.534470 -0.008874 1.511400 10 1 0 -1.603755 1.236100 -1.261280 11 1 0 -2.138265 1.994987 0.309324 12 1 0 1.603746 1.236099 -1.261297 13 1 0 1.143531 -2.070098 0.285824 14 1 0 1.129465 -1.227178 -1.240202 15 1 0 -1.129423 -1.227150 -1.240231 16 1 0 -1.143523 -2.070117 0.285769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.498088 1.510265 0.000000 4 C 3.427204 2.596553 1.586108 0.000000 5 C 3.390060 2.812664 2.596553 1.510265 0.000000 6 C 3.470967 3.390054 3.427214 2.498085 1.315227 7 H 1.073329 2.091441 3.481763 4.348060 4.050000 8 H 2.069859 1.076182 2.208390 3.121646 3.128901 9 H 3.864784 3.128907 3.121636 2.208391 1.076182 10 H 3.505507 3.660354 3.557151 2.750602 2.092033 11 H 3.999458 4.049996 4.348068 3.481762 2.091441 12 H 1.074943 2.092034 2.750606 3.557134 3.660364 13 H 3.299675 2.132732 1.083520 2.191240 3.313789 14 H 2.655872 2.126062 1.083139 2.180832 3.297529 15 H 3.859272 3.297507 2.180832 1.083139 2.126060 16 H 4.338912 3.313809 2.191239 1.083520 2.132733 6 7 8 9 10 6 C 0.000000 7 H 3.999448 0.000000 8 H 3.864765 2.413504 0.000000 9 H 2.069860 4.353090 3.068931 0.000000 10 H 1.074943 4.128579 4.368755 3.040150 0.000000 11 H 1.073329 4.276500 4.353067 2.413506 1.824392 12 H 3.505523 1.824393 3.040150 4.368777 3.207502 13 H 4.338905 4.185111 2.429751 3.594770 4.568595 14 H 3.859317 3.714986 3.036398 4.018971 3.679494 15 H 2.655862 4.843655 4.018963 3.036401 2.508592 16 H 3.299670 5.224539 3.594812 2.429760 3.679163 11 12 13 14 15 11 H 0.000000 12 H 4.128609 0.000000 13 H 5.224524 3.679175 0.000000 14 H 4.843701 2.508610 1.743407 0.000000 15 H 3.714976 3.679436 2.864564 2.258887 0.000000 16 H 4.185109 4.568585 2.287054 2.864543 1.743407 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): 4.8093901 2.8517773 2.0521702 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 222.5821719671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.678988988 A.U. after 10 cycles Convg = 0.2727D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.40D-08. Inverted reduced A of dimension 313 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 0.003181196 -0.001053544 0.000060672 2 6 -0.000151322 0.000584165 0.000173405 3 6 -0.000048048 0.000494064 -0.000239430 4 6 0.000048092 0.000494201 -0.000239746 5 6 0.000151277 0.000584056 0.000173418 6 6 -0.003181201 -0.001053511 0.000060924 7 1 0.000270748 -0.000077534 0.000022066 8 1 -0.000280528 0.000141618 -0.000130762 9 1 0.000280512 0.000141584 -0.000130739 10 1 -0.000558024 -0.000197003 0.000169426 11 1 -0.000270757 -0.000077550 0.000022103 12 1 0.000558038 -0.000197028 0.000169428 13 1 0.000000882 0.000031014 -0.000042090 14 1 0.000005243 0.000077196 -0.000013236 15 1 -0.000005204 0.000077257 -0.000013269 16 1 -0.000000905 0.000031015 -0.000042170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181201 RMS 0.000722125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 8.14073 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759779 1.133406 -0.198492 2 6 0 1.404366 0.043116 0.445598 3 6 0 0.792684 -1.170061 -0.213808 4 6 0 -0.792666 -1.170062 -0.213830 5 6 0 -1.404370 0.043092 0.445598 6 6 0 -1.759793 1.133389 -0.198475 7 1 0 2.161920 1.987907 0.311555 8 1 0 1.509920 0.000334 1.515773 9 1 0 -1.509930 0.000288 1.515772 10 1 0 -1.651864 1.222821 -1.264263 11 1 0 -2.161950 1.987875 0.311584 12 1 0 1.651856 1.222818 -1.264282 13 1 0 1.143721 -2.067179 0.282367 14 1 0 1.129996 -1.220530 -1.241836 15 1 0 -1.129951 -1.220496 -1.241869 16 1 0 -1.143715 -2.067198 0.282304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498293 1.510221 0.000000 4 C 3.438194 2.594918 1.585350 0.000000 5 C 3.408148 2.808736 2.594918 1.510221 0.000000 6 C 3.519571 3.408142 3.438205 2.498290 1.315258 7 H 1.073330 2.091427 3.481892 4.356417 4.064320 8 H 2.070021 1.076219 2.208099 3.108578 3.104865 9 H 3.861820 3.104872 3.108568 2.208100 1.076219 10 H 3.575356 3.695385 3.578429 2.750912 2.092041 11 H 4.046017 4.064316 4.356427 3.481890 2.091428 12 H 1.074966 2.092042 2.750917 3.578410 3.695397 13 H 3.294617 2.132586 1.083622 2.191033 3.312499 14 H 2.650700 2.125914 1.083129 2.180820 3.296541 15 H 3.870404 3.296517 2.180820 1.083129 2.125912 16 H 4.348024 3.312523 2.191032 1.083622 2.132587 6 7 8 9 10 6 C 0.000000 7 H 4.046006 0.000000 8 H 3.861798 2.413646 0.000000 9 H 2.070021 4.345486 3.019850 0.000000 10 H 1.074966 4.196845 4.384056 3.040283 0.000000 11 H 1.073330 4.323870 4.345460 2.413648 1.824497 12 H 3.575373 1.824497 3.040283 4.384082 3.303720 13 H 4.348015 4.181065 2.435160 3.582956 4.586007 14 H 3.870455 3.711059 3.039615 4.007993 3.702596 15 H 2.650688 4.852153 4.007984 3.039618 2.498538 16 H 3.294610 5.231821 3.583004 2.435171 3.670737 11 12 13 14 15 11 H 0.000000 12 H 4.196879 0.000000 13 H 5.231804 3.670750 0.000000 14 H 4.852205 2.498558 1.743616 0.000000 15 H 3.711049 3.702531 2.865266 2.259947 0.000000 16 H 4.181062 4.585995 2.287436 2.865242 1.743616 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): 4.8383424 2.8143228 2.0393875 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 222.3633492875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.679471269 A.U. after 10 cycles Convg = 0.2820D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 3.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.37D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002916843 -0.001024688 0.000086463 2 6 -0.000157233 0.000591910 0.000126165 3 6 -0.000045239 0.000457804 -0.000224967 4 6 0.000045290 0.000457952 -0.000225324 5 6 0.000157174 0.000591776 0.000126178 6 6 -0.002916842 -0.001024641 0.000086749 7 1 0.000246649 -0.000071937 0.000021502 8 1 -0.000262121 0.000142971 -0.000152648 9 1 0.000262099 0.000142930 -0.000152615 10 1 -0.000516204 -0.000195091 0.000191464 11 1 -0.000246658 -0.000071954 0.000021545 12 1 0.000516223 -0.000195123 0.000191474 13 1 0.000000679 0.000030160 -0.000036124 14 1 0.000006002 0.000068852 -0.000011806 15 1 -0.000005958 0.000068919 -0.000011844 16 1 -0.000000705 0.000030161 -0.000036213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916843 RMS 0.000669140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 8.43158 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783957 1.126938 -0.197922 2 6 0 1.402273 0.045980 0.446914 3 6 0 0.792304 -1.166299 -0.215613 4 6 0 -0.792286 -1.166299 -0.215638 5 6 0 -1.402277 0.045955 0.446914 6 6 0 -1.783971 1.126921 -0.197902 7 1 0 2.185346 1.980691 0.313968 8 1 0 1.485176 0.010183 1.519361 9 1 0 -1.485189 0.010133 1.519360 10 1 0 -1.700050 1.208849 -1.266456 11 1 0 -2.185378 1.980658 0.314002 12 1 0 1.700044 1.208843 -1.266478 13 1 0 1.143895 -2.064077 0.279200 14 1 0 1.130604 -1.214166 -1.243432 15 1 0 -1.130554 -1.214124 -1.243469 16 1 0 -1.143893 -2.064097 0.279128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315282 0.000000 3 C 2.498525 1.510174 0.000000 4 C 3.449098 2.593199 1.584589 0.000000 5 C 3.425846 2.804549 2.593200 1.510174 0.000000 6 C 3.567928 3.425839 3.449111 2.498522 1.315282 7 H 1.073331 2.091408 3.482036 4.364667 4.078225 8 H 2.070138 1.076242 2.207786 3.095346 3.080391 9 H 3.857930 3.080399 3.095334 2.207787 1.076242 10 H 3.645103 3.729921 3.599643 2.751287 2.092039 11 H 4.092251 4.078220 4.364678 3.482034 2.091408 12 H 1.074971 2.092040 2.751293 3.599621 3.729935 13 H 3.289362 2.132423 1.083726 2.190814 3.311096 14 H 2.645889 2.125803 1.083120 2.180862 3.295552 15 H 3.881767 3.295523 2.180862 1.083120 2.125801 16 H 4.356900 3.311123 2.190814 1.083726 2.132424 6 7 8 9 10 6 C 0.000000 7 H 4.092238 0.000000 8 H 3.857904 2.413734 0.000000 9 H 2.070139 4.336922 2.970365 0.000000 10 H 1.074971 4.264948 4.398095 3.040371 0.000000 11 H 1.073331 4.370724 4.336892 2.413736 1.824576 12 H 3.645124 1.824576 3.040371 4.398126 3.400094 13 H 4.356891 4.176838 2.440702 3.571054 4.603164 14 H 3.881826 3.707437 3.042659 3.996786 3.726142 15 H 2.645875 4.860829 3.996775 3.042662 2.489107 16 H 3.289354 5.238831 3.571109 2.440714 3.662010 11 12 13 14 15 11 H 0.000000 12 H 4.264988 0.000000 13 H 5.238812 3.662025 0.000000 14 H 4.860888 2.489129 1.743827 0.000000 15 H 3.707425 3.726069 2.866019 2.261159 0.000000 16 H 4.176835 4.603152 2.287788 2.865991 1.743827 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): 4.8689586 2.7777925 2.0266823 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 222.1552660942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.679917975 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.33D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002677092 -0.000991562 0.000109443 2 6 -0.000134971 0.000590796 0.000079098 3 6 -0.000041927 0.000427167 -0.000207244 4 6 0.000041984 0.000427331 -0.000207650 5 6 0.000134897 0.000590629 0.000079113 6 6 -0.002677083 -0.000991498 0.000109769 7 1 0.000227359 -0.000067702 0.000020932 8 1 -0.000236984 0.000140815 -0.000167173 9 1 0.000236957 0.000140766 -0.000167127 10 1 -0.000471898 -0.000189825 0.000205923 11 1 -0.000227370 -0.000067721 0.000020981 12 1 0.000471921 -0.000189864 0.000205943 13 1 0.000000205 0.000029376 -0.000030489 14 1 0.000006173 0.000060920 -0.000010442 15 1 -0.000006123 0.000060995 -0.000010486 16 1 -0.000000234 0.000029376 -0.000030590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677092 RMS 0.000620152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 8.72243 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808096 1.120265 -0.197127 2 6 0 1.400259 0.049020 0.447947 3 6 0 0.791926 -1.162483 -0.217398 4 6 0 -0.791908 -1.162481 -0.217427 5 6 0 -1.400264 0.048993 0.447948 6 6 0 -1.808110 1.120249 -0.197104 7 1 0 2.208841 1.973286 0.316490 8 1 0 1.460810 0.020554 1.522116 9 1 0 -1.460826 0.020498 1.522115 10 1 0 -1.748033 1.194321 -1.267827 11 1 0 -2.208874 1.973251 0.316529 12 1 0 1.748030 1.194311 -1.267853 13 1 0 1.144024 -2.060785 0.276332 14 1 0 1.131251 -1.208088 -1.244973 15 1 0 -1.131195 -1.208037 -1.245017 16 1 0 -1.144025 -2.060805 0.276248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498790 1.510130 0.000000 4 C 3.459966 2.591535 1.583834 0.000000 5 C 3.443446 2.800523 2.591536 1.510130 0.000000 6 C 3.616206 3.443437 3.459981 2.498787 1.315302 7 H 1.073332 2.091384 3.482202 4.372939 4.092165 8 H 2.070210 1.076250 2.207463 3.082259 3.056205 9 H 3.853717 3.056216 3.082247 2.207464 1.076250 10 H 3.714558 3.763953 3.620680 2.751733 2.092033 11 H 4.138535 4.092160 4.372952 3.482200 2.091385 12 H 1.074963 2.092034 2.751739 3.620656 3.763971 13 H 3.283936 2.132225 1.083830 2.190566 3.309685 14 H 2.641464 2.125715 1.083112 2.180933 3.294663 15 H 3.893392 3.294629 2.180934 1.083112 2.125712 16 H 4.365582 3.309716 2.190565 1.083830 2.132226 6 7 8 9 10 6 C 0.000000 7 H 4.138520 0.000000 8 H 3.853685 2.413762 0.000000 9 H 2.070211 4.328206 2.921636 0.000000 10 H 1.074962 4.332863 4.411144 3.040416 0.000000 11 H 1.073332 4.417714 4.328169 2.413765 1.824634 12 H 3.714583 1.824634 3.040415 4.411181 3.496064 13 H 4.365571 4.172430 2.446283 3.559348 4.619972 14 H 3.893459 3.704120 3.045481 3.985607 3.749983 15 H 2.641449 4.869801 3.985593 3.045484 2.480390 16 H 3.283927 5.245686 3.559411 2.446297 3.653060 11 12 13 14 15 11 H 0.000000 12 H 4.332909 0.000000 13 H 5.245663 3.653078 0.000000 14 H 4.869871 2.480415 1.744025 0.000000 15 H 3.704107 3.749899 2.866758 2.262446 0.000000 16 H 4.172426 4.619958 2.288049 2.866726 1.744025 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): 4.9014103 2.7417967 2.0138605 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 221.9527824698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.680330297 A.U. after 10 cycles Convg = 0.2878D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002453929 -0.000954236 0.000128888 2 6 -0.000092561 0.000581617 0.000034431 3 6 -0.000038028 0.000400885 -0.000187633 4 6 0.000038094 0.000401067 -0.000188101 5 6 0.000092468 0.000581408 0.000034449 6 6 -0.002453911 -0.000954152 0.000129263 7 1 0.000211239 -0.000064393 0.000020501 8 1 -0.000207518 0.000135804 -0.000174438 9 1 0.000207485 0.000135743 -0.000174376 10 1 -0.000426005 -0.000181812 0.000212853 11 1 -0.000211251 -0.000064416 0.000020558 12 1 0.000426034 -0.000181861 0.000212886 13 1 -0.000000423 0.000028573 -0.000025373 14 1 0.000005859 0.000053557 -0.000009183 15 1 -0.000005801 0.000053643 -0.000009235 16 1 0.000000390 0.000028572 -0.000025489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453929 RMS 0.000573721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 9.01327 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832264 1.113393 -0.196126 2 6 0 1.398508 0.052202 0.448698 3 6 0 0.791557 -1.158576 -0.219140 4 6 0 -0.791538 -1.158572 -0.219174 5 6 0 -1.398514 0.052174 0.448699 6 6 0 -1.832278 1.113378 -0.196099 7 1 0 2.232667 1.965617 0.319080 8 1 0 1.437312 0.031300 1.524041 9 1 0 -1.437332 0.031236 1.524041 10 1 0 -1.795568 1.179357 -1.268388 11 1 0 -2.232702 1.965580 0.319126 12 1 0 1.795568 1.179340 -1.268417 13 1 0 1.144082 -2.057298 0.273750 14 1 0 1.131900 -1.202275 -1.246453 15 1 0 -1.131837 -1.202213 -1.246504 16 1 0 -1.144087 -2.057320 0.273652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315321 0.000000 3 C 2.499089 1.510093 0.000000 4 C 3.470835 2.590044 1.583095 0.000000 5 C 3.461201 2.797022 2.590045 1.510093 0.000000 6 C 3.664541 3.461189 3.470852 2.499085 1.315321 7 H 1.073334 2.091358 3.482393 4.381334 4.106524 8 H 2.070239 1.076246 2.207144 3.069587 3.032937 9 H 3.849714 3.032951 3.069573 2.207146 1.076246 10 H 3.783551 3.797496 3.641437 2.752242 2.092028 11 H 4.185170 4.106518 4.381349 3.482391 2.091359 12 H 1.074943 2.092028 2.752249 3.641410 3.797519 13 H 3.278362 2.131978 1.083935 2.190275 3.308363 14 H 2.637426 2.125637 1.083105 2.181015 3.293961 15 H 3.905282 3.293921 2.181015 1.083105 2.125633 16 H 4.374103 3.308400 2.190274 1.083935 2.131979 6 7 8 9 10 6 C 0.000000 7 H 4.185152 0.000000 8 H 3.849674 2.413732 0.000000 9 H 2.070240 4.320029 2.874644 0.000000 10 H 1.074943 4.400561 4.423483 3.040422 0.000000 11 H 1.073334 4.465369 4.319984 2.413735 1.824673 12 H 3.783581 1.824674 3.040422 4.423529 3.591136 13 H 4.374089 4.167843 2.451826 3.548084 4.636341 14 H 3.905360 3.701098 3.048052 3.974687 3.773952 15 H 2.637409 4.879149 3.974670 3.048056 2.472426 16 H 3.278352 5.252480 3.548158 2.451842 3.643952 11 12 13 14 15 11 H 0.000000 12 H 4.400616 0.000000 13 H 5.252454 3.643973 0.000000 14 H 4.879230 2.472454 1.744199 0.000000 15 H 3.701083 3.773855 2.867429 2.263737 0.000000 16 H 4.167838 4.636326 2.288168 2.867392 1.744199 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): 4.9358467 2.7060270 2.0007732 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 221.7515156575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.680709037 A.U. after 10 cycles Convg = 0.2835D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002241594 -0.000912868 0.000144299 2 6 -0.000038129 0.000565423 -0.000005869 3 6 -0.000033618 0.000377659 -0.000167376 4 6 0.000033695 0.000377867 -0.000167925 5 6 0.000038015 0.000565159 -0.000005846 6 6 -0.002241567 -0.000912758 0.000144736 7 1 0.000196902 -0.000061688 0.000020208 8 1 -0.000176113 0.000128640 -0.000175186 9 1 0.000176074 0.000128566 -0.000175103 10 1 -0.000379668 -0.000171709 0.000212908 11 1 -0.000196914 -0.000061716 0.000020275 12 1 0.000379702 -0.000171769 0.000212958 13 1 -0.000001103 0.000027677 -0.000020890 14 1 0.000005187 0.000046871 -0.000008050 15 1 -0.000005119 0.000046972 -0.000008113 16 1 0.000001064 0.000027674 -0.000021026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241594 RMS 0.000528973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 9.30412 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856504 1.106323 -0.194944 2 6 0 1.397166 0.055496 0.449180 3 6 0 0.791200 -1.154545 -0.220822 4 6 0 -0.791180 -1.154539 -0.220863 5 6 0 -1.397174 0.055465 0.449181 6 6 0 -1.856517 1.106308 -0.194912 7 1 0 2.257015 1.957623 0.321709 8 1 0 1.415063 0.042296 1.525180 9 1 0 -1.415089 0.042223 1.525180 10 1 0 -1.842443 1.164051 -1.268184 11 1 0 -2.257052 1.957583 0.321763 12 1 0 1.842449 1.164027 -1.268218 13 1 0 1.144050 -2.053617 0.271428 14 1 0 1.132521 -1.196690 -1.247870 15 1 0 -1.132449 -1.196615 -1.247930 16 1 0 -1.144060 -2.053641 0.271311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499414 1.510066 0.000000 4 C 3.481724 2.588822 1.582380 0.000000 5 C 3.479313 2.794340 2.588824 1.510065 0.000000 6 C 3.713021 3.479298 3.481744 2.499409 1.315342 7 H 1.073336 2.091333 3.482606 4.389923 4.121595 8 H 2.070229 1.076229 2.206843 3.057546 3.011083 9 H 3.846357 3.011101 3.057530 2.206845 1.076229 10 H 3.851933 3.830574 3.661821 2.752797 2.092026 11 H 4.232372 4.121587 4.389941 3.482603 2.091334 12 H 1.074917 2.092026 2.752806 3.661790 3.830604 13 H 3.272662 2.131671 1.084040 2.189933 3.307210 14 H 2.633757 2.125556 1.083099 2.181088 3.293513 15 H 3.917415 3.293466 2.181089 1.083099 2.125552 16 H 4.382482 3.307254 2.189932 1.084040 2.131673 6 7 8 9 10 6 C 0.000000 7 H 4.232349 0.000000 8 H 3.846307 2.413649 0.000000 9 H 2.070230 4.312940 2.830153 0.000000 10 H 1.074917 4.468005 4.435376 3.040397 0.000000 11 H 1.073336 4.514066 4.312883 2.413653 1.824699 12 H 3.851969 1.824699 3.040396 4.435434 3.684892 13 H 4.382466 4.163084 2.457273 3.537461 4.652196 14 H 3.917508 3.698345 3.050364 3.964218 3.797884 15 H 2.633738 4.888910 3.964197 3.050368 2.465206 16 H 3.272650 5.259286 3.537549 2.457292 3.634738 11 12 13 14 15 11 H 0.000000 12 H 4.468073 0.000000 13 H 5.259254 3.634763 0.000000 14 H 4.889007 2.465238 1.744340 0.000000 15 H 3.698328 3.797770 2.867987 2.264970 0.000000 16 H 4.163077 4.652179 2.288110 2.867943 1.744340 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): 4.9723843 2.6702718 1.9873231 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 221.5480646943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.681054919 A.U. after 10 cycles Convg = 0.2759D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D+01 2.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002036365 -0.000867780 0.000155481 2 6 0.000020598 0.000543530 -0.000040357 3 6 -0.000028875 0.000356212 -0.000147520 4 6 0.000028966 0.000356456 -0.000148176 5 6 -0.000020738 0.000543196 -0.000040326 6 6 -0.002036330 -0.000867636 0.000155997 7 1 0.000183249 -0.000059342 0.000019965 8 1 -0.000144939 0.000120038 -0.000170655 9 1 0.000144894 0.000119945 -0.000170544 10 1 -0.000334104 -0.000160184 0.000207255 11 1 -0.000183262 -0.000059376 0.000020046 12 1 0.000334144 -0.000160260 0.000207328 13 1 -0.000001752 0.000026637 -0.000017080 14 1 0.000004296 0.000040906 -0.000007048 15 1 -0.000004216 0.000041026 -0.000007125 16 1 0.000001705 0.000026631 -0.000017242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036365 RMS 0.000485451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 9.59496 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880835 1.099057 -0.193605 2 6 0 1.396336 0.058877 0.449415 3 6 0 0.790861 -1.150364 -0.222435 4 6 0 -0.790839 -1.150354 -0.222484 5 6 0 -1.396346 0.058842 0.449417 6 6 0 -1.880847 1.099043 -0.193567 7 1 0 2.281993 1.949261 0.324350 8 1 0 1.394321 0.053445 1.525602 9 1 0 -1.394355 0.053358 1.525604 10 1 0 -1.888495 1.148476 -1.267288 11 1 0 -2.282033 1.949218 0.324416 12 1 0 1.888508 1.148442 -1.267329 13 1 0 1.143917 -2.049747 0.269330 14 1 0 1.133089 -1.191289 -1.249226 15 1 0 -1.133005 -1.191194 -1.249299 16 1 0 -1.143935 -2.049773 0.269188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315366 0.000000 3 C 2.499753 1.510048 0.000000 4 C 3.492639 2.587938 1.581700 0.000000 5 C 3.497919 2.792682 2.587940 1.510048 0.000000 6 C 3.761682 3.497900 3.492662 2.499748 1.315366 7 H 1.073338 2.091311 3.482833 4.398743 4.137572 8 H 2.070187 1.076203 2.206571 3.046287 2.990991 9 H 3.843961 2.991015 3.046269 2.206573 1.076203 10 H 3.919577 3.863213 3.681756 2.753377 2.092030 11 H 4.280255 4.137561 4.398764 3.482830 2.091312 12 H 1.074886 2.092031 2.753387 3.681721 3.863251 13 H 3.266851 2.131300 1.084146 2.189537 3.306284 14 H 2.630426 2.125463 1.083095 2.181141 3.293365 15 H 3.929754 3.293307 2.181141 1.083095 2.125459 16 H 4.390733 3.306337 2.189535 1.084146 2.131302 6 7 8 9 10 6 C 0.000000 7 H 4.280228 0.000000 8 H 3.843897 2.413522 0.000000 9 H 2.070189 4.307319 2.788677 0.000000 10 H 1.074886 4.535145 4.447046 3.040346 0.000000 11 H 1.073338 4.564026 4.307248 2.413526 1.824714 12 H 3.919622 1.824715 3.040346 4.447120 3.777003 13 H 4.390712 4.158162 2.462588 3.527620 4.667478 14 H 3.929866 3.695832 3.052422 3.954339 3.821622 15 H 2.630404 4.899086 3.954312 3.052425 2.458688 16 H 3.266837 5.266147 3.527726 2.462610 3.625456 11 12 13 14 15 11 H 0.000000 12 H 4.535229 0.000000 13 H 5.266107 3.625486 0.000000 14 H 4.899203 2.458725 1.744442 0.000000 15 H 3.695813 3.821487 2.868401 2.266094 0.000000 16 H 4.158154 4.667459 2.287852 2.868347 1.744443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0111014 2.6344206 1.9734656 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 221.3401478959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.681368754 A.U. after 10 cycles Convg = 0.2661D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001836220 -0.000819514 0.000162557 2 6 0.000076937 0.000517476 -0.000068275 3 6 -0.000024022 0.000335358 -0.000128851 4 6 0.000024133 0.000335651 -0.000129654 5 6 -0.000077109 0.000517047 -0.000068234 6 6 -0.001836176 -0.000819323 0.000163179 7 1 0.000169504 -0.000057148 0.000019657 8 1 -0.000115743 0.000110671 -0.000162407 9 1 0.000115690 0.000110553 -0.000162260 10 1 -0.000290423 -0.000147876 0.000197443 11 1 -0.000169518 -0.000057193 0.000019755 12 1 0.000290469 -0.000147972 0.000197546 13 1 -0.000002307 0.000025426 -0.000013915 14 1 0.000003322 0.000035642 -0.000006166 15 1 -0.000003225 0.000035788 -0.000006263 16 1 0.000002250 0.000025416 -0.000014113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836220 RMS 0.000442972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 9.88580 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905251 1.091594 -0.192136 2 6 0 1.396073 0.062325 0.449430 3 6 0 0.790541 -1.146013 -0.223977 4 6 0 -0.790518 -1.145999 -0.224038 5 6 0 -1.396085 0.062284 0.449432 6 6 0 -1.905262 1.091582 -0.192089 7 1 0 2.307634 1.940508 0.326989 8 1 0 1.375212 0.064681 1.525395 9 1 0 -1.375257 0.064575 1.525398 10 1 0 -1.933614 1.132681 -1.265782 11 1 0 -2.307678 1.940460 0.327071 12 1 0 1.933637 1.132632 -1.265831 13 1 0 1.143679 -2.045694 0.267416 14 1 0 1.133590 -1.186022 -1.250528 15 1 0 -1.133489 -1.185901 -1.250619 16 1 0 -1.143706 -2.045724 0.267239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 C 2.500095 1.510041 0.000000 4 C 3.503571 2.587428 1.581060 0.000000 5 C 3.517088 2.792158 2.587431 1.510041 0.000000 6 C 3.810513 3.517062 3.503599 2.500089 1.315395 7 H 1.073340 2.091294 3.483066 4.407801 4.154547 8 H 2.070121 1.076170 2.206337 3.035894 2.972842 9 H 3.842711 2.972875 3.035873 2.206340 1.076170 10 H 3.986388 3.895436 3.701192 2.753957 2.092043 11 H 4.328847 4.154531 4.407826 3.483062 2.091296 12 H 1.074854 2.092045 2.753969 3.701150 3.895487 13 H 3.260944 2.130862 1.084251 2.189086 3.305617 14 H 2.627392 2.125352 1.083093 2.181164 3.293538 15 H 3.942247 3.293466 2.181164 1.083093 2.125347 16 H 4.398856 3.305683 2.189084 1.084251 2.130866 6 7 8 9 10 6 C 0.000000 7 H 4.328812 0.000000 8 H 3.842627 2.413362 0.000000 9 H 2.070123 4.303371 2.750469 0.000000 10 H 1.074853 4.601923 4.458657 3.040279 0.000000 11 H 1.073340 4.615312 4.303278 2.413367 1.824722 12 H 3.986446 1.824723 3.040279 4.458754 3.867251 13 H 4.398828 4.153090 2.467753 3.518635 4.682146 14 H 3.942385 3.693526 3.054241 3.945133 3.845043 15 H 2.627366 4.909645 3.945097 3.054245 2.452805 16 H 3.260926 5.273080 3.518766 2.467781 3.616126 11 12 13 14 15 11 H 0.000000 12 H 4.602029 0.000000 13 H 5.273030 3.616163 0.000000 14 H 4.909789 2.452849 1.744504 0.000000 15 H 3.693502 3.844878 2.868653 2.267079 0.000000 16 H 4.153080 4.682125 2.287385 2.868586 1.744504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0520402 2.5984564 1.9592045 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 221.1266282900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.681651504 A.U. after 10 cycles Convg = 0.2550D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640420 -0.000768819 0.000165913 2 6 0.000125896 0.000488877 -0.000089584 3 6 -0.000019285 0.000314103 -0.000111855 4 6 0.000019424 0.000314467 -0.000112864 5 6 -0.000126110 0.000488316 -0.000089527 6 6 -0.001640368 -0.000768561 0.000166682 7 1 0.000155226 -0.000054924 0.000019189 8 1 -0.000089691 0.000101117 -0.000152106 9 1 0.000089627 0.000100964 -0.000151905 10 1 -0.000249462 -0.000135343 0.000185190 11 1 -0.000155242 -0.000054983 0.000019309 12 1 0.000249516 -0.000135469 0.000185338 13 1 -0.000002731 0.000024038 -0.000011318 14 1 0.000002381 0.000031005 -0.000005385 15 1 -0.000002260 0.000031188 -0.000005509 16 1 0.000002660 0.000024023 -0.000011566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640420 RMS 0.000401523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 10.17664 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929730 1.083935 -0.190555 2 6 0 1.396383 0.065828 0.449252 3 6 0 0.790244 -1.141483 -0.225451 4 6 0 -0.790218 -1.141464 -0.225529 5 6 0 -1.396401 0.065780 0.449256 6 6 0 -1.929740 1.083926 -0.190496 7 1 0 2.333904 1.931360 0.329617 8 1 0 1.357738 0.075976 1.524643 9 1 0 -1.357800 0.075841 1.524649 10 1 0 -1.977750 1.116684 -1.263746 11 1 0 -2.333952 1.931305 0.329721 12 1 0 1.977787 1.116614 -1.263806 13 1 0 1.143335 -2.041468 0.265652 14 1 0 1.134018 -1.180849 -1.251784 15 1 0 -1.133893 -1.180690 -1.251900 16 1 0 -1.143377 -2.041504 0.265425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315430 0.000000 3 C 2.500427 1.510043 0.000000 4 C 3.514505 2.587298 1.580462 0.000000 5 C 3.536827 2.792784 2.587301 1.510042 0.000000 6 C 3.859470 3.536792 3.514538 2.500419 1.315430 7 H 1.073342 2.091283 3.483296 4.417077 4.172514 8 H 2.070039 1.076133 2.206147 3.026380 2.956660 9 H 3.842660 2.956705 3.026354 2.206151 1.076132 10 H 4.052309 3.927268 3.720103 2.754516 2.092066 11 H 4.378094 4.172492 4.417108 3.483292 2.091285 12 H 1.074823 2.092068 2.754531 3.720052 3.927337 13 H 3.254949 2.130361 1.084356 2.188583 3.305217 14 H 2.624616 2.125220 1.083093 2.181155 3.294030 15 H 3.954841 3.293938 2.181155 1.083092 2.125213 16 H 4.406844 3.305302 2.188581 1.084356 2.130366 6 7 8 9 10 6 C 0.000000 7 H 4.378049 0.000000 8 H 3.842548 2.413180 0.000000 9 H 2.070042 4.301131 2.715538 0.000000 10 H 1.074822 4.668282 4.470309 3.040203 0.000000 11 H 1.073342 4.667855 4.301006 2.413186 1.824726 12 H 4.052385 1.824726 3.040203 4.470439 3.955537 13 H 4.406807 4.147880 2.472771 3.510520 4.696185 14 H 3.955015 3.691395 3.055847 3.936623 3.868061 15 H 2.624583 4.920535 3.936575 3.055852 2.447481 16 H 3.254926 5.280080 3.510687 2.472806 3.606756 11 12 13 14 15 11 H 0.000000 12 H 4.668420 0.000000 13 H 5.280014 3.606804 0.000000 14 H 4.920718 2.447535 1.744524 0.000000 15 H 3.691365 3.867855 2.868740 2.267911 0.000000 16 H 4.147868 4.696160 2.286712 2.868654 1.744525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0952141 2.5624379 1.9445817 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 220.9073986170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.681904256 A.U. after 10 cycles Convg = 0.2435D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001449066 -0.000716546 0.000166094 2 6 0.000164574 0.000459224 -0.000104845 3 6 -0.000014846 0.000291737 -0.000096716 4 6 0.000015027 0.000292207 -0.000098025 5 6 -0.000164844 0.000458471 -0.000104768 6 6 -0.001449007 -0.000716190 0.000167073 7 1 0.000140281 -0.000052506 0.000018513 8 1 -0.000067312 0.000091809 -0.000141246 9 1 0.000067235 0.000091607 -0.000140966 10 1 -0.000211684 -0.000123010 0.000172108 11 1 -0.000140299 -0.000052588 0.000018666 12 1 0.000211746 -0.000123178 0.000172323 13 1 -0.000003012 0.000022485 -0.000009184 14 1 0.000001552 0.000026889 -0.000004679 15 1 -0.000001397 0.000027127 -0.000004843 16 1 0.000002921 0.000022463 -0.000009505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449066 RMS 0.000361183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29084 NET REACTION COORDINATE UP TO THIS POINT = 10.46749 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954242 1.076080 -0.188880 2 6 0 1.397239 0.069384 0.448908 3 6 0 0.789969 -1.136774 -0.226862 4 6 0 -0.789940 -1.136745 -0.226966 5 6 0 -1.397263 0.069324 0.448913 6 6 0 -1.954248 1.076075 -0.188803 7 1 0 2.360720 1.921826 0.332234 8 1 0 1.341802 0.087330 1.523421 9 1 0 -1.341889 0.087154 1.523432 10 1 0 -2.020908 1.100485 -1.261249 11 1 0 -2.360776 1.921760 0.332371 12 1 0 2.020967 1.100383 -1.261325 13 1 0 1.142891 -2.037077 0.264010 14 1 0 1.134376 -1.175734 -1.253000 15 1 0 -1.134216 -1.175520 -1.253154 16 1 0 -1.142954 -2.037120 0.263709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315470 0.000000 3 C 2.500739 1.510052 0.000000 4 C 3.525419 2.587528 1.579909 0.000000 5 C 3.557095 2.794502 2.587533 1.510052 0.000000 6 C 3.908490 3.557045 3.525461 2.500729 1.315471 7 H 1.073345 2.091279 3.483515 4.426536 4.191398 8 H 2.069947 1.076092 2.206002 3.017704 2.942341 9 H 3.843756 2.942404 3.017673 2.206008 1.076092 10 H 4.117328 3.958729 3.738491 2.755036 2.092100 11 H 4.427895 4.191367 4.426575 3.483510 2.091282 12 H 1.074794 2.092102 2.755057 3.738427 3.958825 13 H 3.248869 2.129802 1.084460 2.188033 3.305071 14 H 2.622060 2.125066 1.083094 2.181114 3.294826 15 H 3.967487 3.294702 2.181115 1.083094 2.125057 16 H 4.414688 3.305184 2.188030 1.084461 2.129808 6 7 8 9 10 6 C 0.000000 7 H 4.427835 0.000000 8 H 3.843602 2.412984 0.000000 9 H 2.069951 4.300498 2.683691 0.000000 10 H 1.074793 4.734179 4.482041 3.040124 0.000000 11 H 1.073345 4.721496 4.300328 2.412993 1.824726 12 H 4.117430 1.824727 3.040123 4.482221 4.041875 13 H 4.414638 4.142544 2.477658 3.503232 4.709600 14 H 3.967715 3.689413 3.057266 3.928785 3.890638 15 H 2.622018 4.931692 3.928718 3.057271 2.442640 16 H 3.248839 5.287124 3.503453 2.477705 3.597341 11 12 13 14 15 11 H 0.000000 12 H 4.734363 0.000000 13 H 5.287035 3.597405 0.000000 14 H 4.931933 2.442708 1.744506 0.000000 15 H 3.689375 3.890370 2.868672 2.268592 0.000000 16 H 4.142528 4.709570 2.285844 2.868558 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1406209 2.5264726 1.9296635 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 220.6831353324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682128175 A.U. after 10 cycles Convg = 0.2326D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.32D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262686 -0.000663509 0.000163677 2 6 0.000192127 0.000429688 -0.000114990 3 6 -0.000010824 0.000267876 -0.000083355 4 6 0.000011068 0.000268509 -0.000085119 5 6 -0.000192477 0.000428642 -0.000114881 6 6 -0.001262623 -0.000662999 0.000164974 7 1 0.000124769 -0.000049766 0.000017634 8 1 -0.000048583 0.000083008 -0.000130950 9 1 0.000048489 0.000082731 -0.000130542 10 1 -0.000177175 -0.000111138 0.000159444 11 1 -0.000124788 -0.000049884 0.000017835 12 1 0.000177248 -0.000111370 0.000159770 13 1 -0.000003157 0.000020785 -0.000007400 14 1 0.000000878 0.000023175 -0.000004019 15 1 -0.000000672 0.000023497 -0.000004244 16 1 0.000003034 0.000020753 -0.000007834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262686 RMS 0.000322085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 10.75833 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978751 1.068027 -0.187119 2 6 0 1.398586 0.072996 0.448416 3 6 0 0.789716 -1.131890 -0.228219 4 6 0 -0.789681 -1.131848 -0.228362 5 6 0 -1.398620 0.072917 0.448425 6 6 0 -1.978753 1.068029 -0.187014 7 1 0 2.387978 1.911926 0.334842 8 1 0 1.327245 0.098774 1.521790 9 1 0 -1.327370 0.098531 1.521808 10 1 0 -2.063135 1.084066 -1.258344 11 1 0 -2.388046 1.911844 0.335030 12 1 0 2.063228 1.083914 -1.258444 13 1 0 1.142352 -2.032527 0.262474 14 1 0 1.134676 -1.170660 -1.254183 15 1 0 -1.134458 -1.170357 -1.254397 16 1 0 -1.142449 -2.032583 0.262056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.501026 1.510069 0.000000 4 C 3.536292 2.588086 1.579397 0.000000 5 C 3.577820 2.797206 2.588093 1.510068 0.000000 6 C 3.957504 3.577748 3.536349 2.501012 1.315517 7 H 1.073347 2.091282 3.483718 4.436133 4.211079 8 H 2.069851 1.076051 2.205902 3.009790 2.929696 9 H 3.845880 2.929788 3.009749 2.205910 1.076050 10 H 4.181461 3.989837 3.756378 2.755507 2.092143 11 H 4.478123 4.211033 4.436185 3.483711 2.091285 12 H 1.074768 2.092146 2.755537 3.756295 3.989976 13 H 3.242705 2.129191 1.084564 2.187441 3.305149 14 H 2.619696 2.124893 1.083098 2.181046 3.295898 15 H 3.980140 3.295726 2.181047 1.083098 2.124880 16 H 4.422379 3.305306 2.187437 1.084564 2.129199 6 7 8 9 10 6 C 0.000000 7 H 4.478039 0.000000 8 H 3.845658 2.412783 0.000000 9 H 2.069855 4.301291 2.654615 0.000000 10 H 1.074767 4.799583 4.493842 3.040045 0.000000 11 H 1.073347 4.776024 4.301047 2.412795 1.824725 12 H 4.181605 1.824726 3.040045 4.494100 4.126362 13 H 4.422306 4.137092 2.482439 3.496693 4.722414 14 H 3.980454 3.687560 3.058524 3.921561 3.912774 15 H 2.619640 4.943046 3.921465 3.058530 2.438213 16 H 3.242663 5.294182 3.496999 2.482503 3.587866 11 12 13 14 15 11 H 0.000000 12 H 4.799840 0.000000 13 H 5.294057 3.587953 0.000000 14 H 4.943379 2.438304 1.744455 0.000000 15 H 3.687509 3.912410 2.868467 2.269134 0.000000 16 H 4.137069 4.722376 2.284801 2.868307 1.744456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1882547 2.4906891 1.9145258 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 220.4549810360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682324444 A.U. after 10 cycles Convg = 0.2229D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.57D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001081916 -0.000610340 0.000159157 2 6 0.000209296 0.000401015 -0.000121052 3 6 -0.000007262 0.000242424 -0.000071500 4 6 0.000007609 0.000243321 -0.000073990 5 6 -0.000209766 0.000399494 -0.000120892 6 6 -0.001081854 -0.000609576 0.000160960 7 1 0.000108919 -0.000046624 0.000016585 8 1 -0.000033104 0.000074816 -0.000121877 9 1 0.000032987 0.000074418 -0.000121250 10 1 -0.000145739 -0.000099823 0.000147946 11 1 -0.000108939 -0.000046804 0.000016863 12 1 0.000145823 -0.000100159 0.000148466 13 1 -0.000003187 0.000018962 -0.000005863 14 1 0.000000371 0.000019752 -0.000003377 15 1 -0.000000084 0.000020210 -0.000003701 16 1 0.000003014 0.000018913 -0.000006476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081916 RMS 0.000284387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 11.04918 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003227 1.059774 -0.185280 2 6 0 1.400357 0.076673 0.447793 3 6 0 0.789485 -1.126842 -0.229526 4 6 0 -0.789440 -1.126776 -0.229737 5 6 0 -1.400410 0.076562 0.447807 6 6 0 -2.003222 1.059786 -0.185130 7 1 0 2.415567 1.901685 0.337443 8 1 0 1.313876 0.110354 1.519791 9 1 0 -1.314067 0.109998 1.519823 10 1 0 -2.104497 1.067405 -1.255065 11 1 0 -2.415656 1.901575 0.337717 12 1 0 2.104647 1.067167 -1.255205 13 1 0 1.141725 -2.027822 0.261049 14 1 0 1.134934 -1.165621 -1.255329 15 1 0 -1.134621 -1.165170 -1.255644 16 1 0 -1.141877 -2.027901 0.260431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315568 0.000000 3 C 2.501282 1.510090 0.000000 4 C 3.547106 2.588928 1.578925 0.000000 5 C 3.598923 2.800767 2.588938 1.510090 0.000000 6 C 4.006449 3.598813 3.547186 2.501262 1.315569 7 H 1.073349 2.091291 3.483902 4.445822 4.231422 8 H 2.069751 1.076008 2.205844 3.002545 2.918500 9 H 3.848882 2.918640 3.002487 2.205857 1.076008 10 H 4.244749 4.020607 3.773802 2.755922 2.092196 11 H 4.528651 4.231352 4.445897 3.483890 2.091295 12 H 1.074747 2.092201 2.755965 3.773686 4.020818 13 H 3.236455 2.128535 1.084667 2.186813 3.305413 14 H 2.617503 2.124705 1.083103 2.180955 3.297220 15 H 3.992762 3.296967 2.180957 1.083103 2.124685 16 H 4.429906 3.305645 2.186807 1.084667 2.128547 6 7 8 9 10 6 C 0.000000 7 H 4.528529 0.000000 8 H 3.848547 2.412579 0.000000 9 H 2.069757 4.303293 2.627943 0.000000 10 H 1.074745 4.864472 4.505669 3.039969 0.000000 11 H 1.073349 4.831223 4.302927 2.412596 1.824723 12 H 4.244962 1.824725 3.039969 4.506059 4.209144 13 H 4.429796 4.131529 2.487140 3.490803 4.734658 14 H 3.993218 3.685826 3.059645 3.914880 3.934504 15 H 2.617422 4.954530 3.914734 3.059653 2.434143 16 H 3.236395 5.301224 3.491252 2.487233 3.578308 11 12 13 14 15 11 H 0.000000 12 H 4.864851 0.000000 13 H 5.301037 3.578436 0.000000 14 H 4.955016 2.434273 1.744374 0.000000 15 H 3.685753 3.933979 2.868149 2.269556 0.000000 16 H 4.131497 4.734608 2.283602 2.867913 1.744375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2381149 2.4552138 1.8992427 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 220.2242394007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682494223 A.U. after 10 cycles Convg = 0.2146D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000907289 -0.000557451 0.000152867 2 6 0.000217704 0.000373574 -0.000123960 3 6 -0.000004141 0.000215469 -0.000060737 4 6 0.000004660 0.000216822 -0.000064470 5 6 -0.000218363 0.000371221 -0.000123715 6 6 -0.000907245 -0.000556233 0.000155531 7 1 0.000092997 -0.000043049 0.000015403 8 1 -0.000020306 0.000067223 -0.000114292 9 1 0.000020160 0.000066615 -0.000113258 10 1 -0.000117022 -0.000089030 0.000137871 11 1 -0.000093013 -0.000043342 0.000015810 12 1 0.000117115 -0.000089546 0.000138758 13 1 -0.000003131 0.000017037 -0.000004476 14 1 0.000000026 0.000016521 -0.000002721 15 1 0.000000398 0.000017210 -0.000003217 16 1 0.000002873 0.000016959 -0.000005395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907289 RMS 0.000248262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 11.34004 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027644 1.051315 -0.183373 2 6 0 1.402487 0.080430 0.447046 3 6 0 0.789276 -1.121643 -0.230778 4 6 0 -0.789212 -1.121534 -0.231113 5 6 0 -1.402573 0.080260 0.447070 6 6 0 -2.027626 1.051348 -0.183140 7 1 0 2.443382 1.891131 0.340033 8 1 0 1.301505 0.122136 1.517451 9 1 0 -1.301817 0.121572 1.517510 10 1 0 -2.145061 1.050487 -1.251430 11 1 0 -2.443509 1.890969 0.340463 12 1 0 2.145317 1.050090 -1.251639 13 1 0 1.141005 -2.022962 0.259765 14 1 0 1.135184 -1.160641 -1.256426 15 1 0 -1.134695 -1.159915 -1.256927 16 1 0 -1.141259 -2.023082 0.258781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315624 0.000000 3 C 2.501509 1.510117 0.000000 4 C 3.557841 2.590012 1.578489 0.000000 5 C 3.620330 2.805060 2.590029 1.510117 0.000000 6 C 4.055270 3.620150 3.557963 2.501477 1.315624 7 H 1.073351 2.091304 3.484063 4.455561 4.252303 8 H 2.069650 1.075966 2.205827 2.995879 2.908523 9 H 3.852626 2.908753 2.995791 2.205847 1.075965 10 H 4.307228 4.051041 3.790807 2.756275 2.092255 11 H 4.579370 4.252187 4.455676 3.484046 2.091311 12 H 1.074729 2.092264 2.756343 3.790631 4.051383 13 H 3.230120 2.127841 1.084768 2.186154 3.305815 14 H 2.615469 2.124506 1.083109 2.180847 3.298778 15 H 4.005301 3.298374 2.180851 1.083109 2.124476 16 H 4.437270 3.306184 2.186145 1.084769 2.127859 6 7 8 9 10 6 C 0.000000 7 H 4.579176 0.000000 8 H 3.852084 2.412372 0.000000 9 H 2.069659 4.306309 2.603322 0.000000 10 H 1.074726 4.928818 4.517450 3.039897 0.000000 11 H 1.073351 4.886890 4.305717 2.412399 1.824720 12 H 4.307568 1.824723 3.039898 4.518082 4.290378 13 H 4.437090 4.125864 2.491782 3.485445 4.746370 14 H 4.006021 3.684206 3.060649 3.908677 3.955897 15 H 2.615345 4.966064 3.908439 3.060660 2.430381 16 H 3.230025 5.308231 3.486159 2.491930 3.568639 11 12 13 14 15 11 H 0.000000 12 H 4.929420 0.000000 13 H 5.307929 3.568842 0.000000 14 H 4.966832 2.430581 1.744267 0.000000 15 H 3.684093 3.955076 2.867754 2.269878 0.000000 16 H 4.125812 4.746298 2.282264 2.867377 1.744269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2902115 2.4201573 1.8838794 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 219.9921518923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682638621 A.U. after 10 cycles Convg = 0.2075D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.45D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739134 -0.000505088 0.000144907 2 6 0.000219202 0.000347538 -0.000124457 3 6 -0.000001385 0.000187137 -0.000050496 4 6 0.000002222 0.000189347 -0.000056540 5 6 -0.000220180 0.000343590 -0.000124048 6 6 -0.000739153 -0.000502979 0.000149167 7 1 0.000077235 -0.000039035 0.000014098 8 1 -0.000009615 0.000060174 -0.000108245 9 1 0.000009434 0.000059173 -0.000106378 10 1 -0.000090638 -0.000078627 0.000129075 11 1 -0.000077236 -0.000039556 0.000014744 12 1 0.000090723 -0.000079484 0.000130727 13 1 -0.000003032 0.000015039 -0.000003123 14 1 -0.000000157 0.000013373 -0.000001997 15 1 0.000000831 0.000014496 -0.000002822 16 1 0.000002614 0.000014902 -0.000004612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739153 RMS 0.000213905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 11.63089 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051983 1.042643 -0.181419 2 6 0 1.404908 0.084294 0.446181 3 6 0 0.789094 -1.116316 -0.231948 4 6 0 -0.788991 -1.116118 -0.232540 5 6 0 -1.405063 0.084000 0.446224 6 6 0 -2.051939 1.042718 -0.181019 7 1 0 2.471325 1.880300 0.342574 8 1 0 1.289938 0.134224 1.514778 9 1 0 -1.290500 0.133227 1.514895 10 1 0 -2.184868 1.033330 -1.247434 11 1 0 -2.471531 1.880031 0.343323 12 1 0 2.185341 1.032604 -1.247781 13 1 0 1.140169 -2.017937 0.258728 14 1 0 1.135486 -1.155796 -1.257421 15 1 0 -1.134633 -1.154502 -1.258307 16 1 0 -1.140636 -2.018144 0.256987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315683 0.000000 3 C 2.501709 1.510149 0.000000 4 C 3.568473 2.591301 1.578085 0.000000 5 C 3.641991 2.809970 2.591331 1.510148 0.000000 6 C 4.103922 3.641667 3.568681 2.501652 1.315683 7 H 1.073352 2.091319 3.484205 4.465303 4.273619 8 H 2.069547 1.075923 2.205843 2.989719 2.899544 9 H 3.857034 2.899960 2.989570 2.205879 1.075920 10 H 4.368911 4.081114 3.807446 2.756558 2.092320 11 H 4.630201 4.273410 4.465502 3.484174 2.091333 12 H 1.074715 2.092337 2.756679 3.807148 4.081728 13 H 3.223707 2.127111 1.084867 2.185470 3.306281 14 H 2.613596 2.124305 1.083117 2.180726 3.300589 15 H 4.017668 3.299873 2.180733 1.083116 2.124252 16 H 4.444483 3.306937 2.185453 1.084869 2.127144 6 7 8 9 10 6 C 0.000000 7 H 4.629860 0.000000 8 H 3.856063 2.412160 0.000000 9 H 2.069562 4.310211 2.580438 0.000000 10 H 1.074709 4.992556 4.529071 3.039826 0.000000 11 H 1.073353 4.942856 4.309153 2.412207 1.824715 12 H 4.369510 1.824720 3.039830 4.530202 4.370209 13 H 4.444157 4.120104 2.496375 3.480461 4.757586 14 H 4.018927 3.682707 3.061551 3.902912 3.977075 15 H 2.613383 4.977526 3.902481 3.061566 2.426875 16 H 3.223538 5.315209 3.481725 2.496635 3.558820 11 12 13 14 15 11 H 0.000000 12 H 4.993616 0.000000 13 H 5.314668 3.559179 0.000000 14 H 4.978875 2.427217 1.744138 0.000000 15 H 3.682513 3.975647 2.867340 2.270119 0.000000 16 H 4.120013 4.757469 2.280805 2.866671 1.744141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3445646 2.3856089 1.8684900 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 219.7597833786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682758686 A.U. after 10 cycles Convg = 0.2007D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.38D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.13D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577536 -0.000453546 0.000134963 2 6 0.000215415 0.000323263 -0.000123111 3 6 0.000001157 0.000157380 -0.000039793 4 6 0.000000335 0.000161401 -0.000050673 5 6 -0.000216978 0.000315849 -0.000122353 6 6 -0.000577766 -0.000449447 0.000142555 7 1 0.000061815 -0.000034544 0.000012621 8 1 -0.000000532 0.000053675 -0.000103873 9 1 0.000000335 0.000051840 -0.000100063 10 1 -0.000066254 -0.000068385 0.000121031 11 1 -0.000061756 -0.000035582 0.000013760 12 1 0.000066260 -0.000069970 0.000124499 13 1 -0.000002962 0.000013011 -0.000001600 14 1 -0.000000135 0.000010136 -0.000001077 15 1 0.000001319 0.000012171 -0.000002606 16 1 0.000002212 0.000012746 -0.000004280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577766 RMS 0.000181567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29086 NET REACTION COORDINATE UP TO THIS POINT = 11.92175 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076235 1.033739 -0.179491 2 6 0 1.407540 0.088328 0.445192 3 6 0 0.788954 -1.110909 -0.232922 4 6 0 -0.788757 -1.110495 -0.234141 5 6 0 -1.407863 0.087731 0.445285 6 6 0 -2.076125 1.033915 -0.178690 7 1 0 2.499285 1.869260 0.344932 8 1 0 1.278930 0.146850 1.511754 9 1 0 -1.280104 0.144794 1.512021 10 1 0 -2.223873 1.016062 -1.243029 11 1 0 -2.499686 1.868728 0.346450 12 1 0 2.224878 1.014532 -1.243695 13 1 0 1.139126 -2.012710 0.258285 14 1 0 1.136016 -1.151347 -1.258141 15 1 0 -1.134276 -1.148663 -1.259967 16 1 0 -1.140110 -2.013129 0.254692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315745 0.000000 3 C 2.501893 1.510185 0.000000 4 C 3.578953 2.592757 1.577712 0.000000 5 C 3.663908 2.815404 2.592819 1.510185 0.000000 6 C 4.152360 3.663234 3.579370 2.501776 1.315744 7 H 1.073353 2.091334 3.484331 4.474985 4.295314 8 H 2.069439 1.075881 2.205886 2.984024 2.891317 9 H 3.862182 2.892187 2.983726 2.205959 1.075874 10 H 4.429713 4.110710 3.823800 2.756747 2.092385 11 H 4.681119 4.294880 4.475384 3.484270 2.091363 12 H 1.074706 2.092423 2.756998 3.823209 4.111985 13 H 3.217247 2.126345 1.084965 2.184768 3.306657 14 H 2.611915 2.124114 1.083126 2.180595 3.302771 15 H 4.029602 3.301294 2.180610 1.083124 2.124006 16 H 4.451607 3.308010 2.184732 1.084968 2.126412 6 7 8 9 10 6 C 0.000000 7 H 4.680423 0.000000 8 H 3.860166 2.411936 0.000000 9 H 2.069466 4.315050 2.559035 0.000000 10 H 1.074693 5.055471 4.540263 3.039754 0.000000 11 H 1.073354 4.998971 4.312857 2.412029 1.824707 12 H 4.430941 1.824719 3.039768 4.542611 4.448751 13 H 4.450923 4.114272 2.500886 3.475537 4.768350 14 H 4.032175 3.681361 3.062362 3.897617 3.998342 15 H 2.611491 4.988620 3.896711 3.062387 2.423540 16 H 3.216896 5.322245 3.478142 2.501421 3.548761 11 12 13 14 15 11 H 0.000000 12 H 5.057639 0.000000 13 H 5.321118 3.549506 0.000000 14 H 4.991382 2.424223 1.743991 0.000000 15 H 3.680974 3.995446 2.867058 2.270294 0.000000 16 H 4.114084 4.768127 2.279239 2.865673 1.743997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4011970 2.3516418 1.8531198 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 219.5280204454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682855402 A.U. after 10 cycles Convg = 0.1932D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 1.11D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422293 -0.000403778 0.000121551 2 6 0.000207501 0.000302257 -0.000120424 3 6 0.000003846 0.000125456 -0.000026159 4 6 -0.000000770 0.000134010 -0.000048980 5 6 -0.000210250 0.000285903 -0.000118786 6 6 -0.000423286 -0.000394384 0.000137367 7 1 0.000046898 -0.000029345 0.000010742 8 1 0.000007383 0.000048009 -0.000102134 9 1 -0.000007445 0.000044084 -0.000092921 10 1 -0.000043697 -0.000057822 0.000112367 11 1 -0.000046618 -0.000031778 0.000013084 12 1 0.000043310 -0.000061247 0.000120974 13 1 -0.000003136 0.000011118 0.000000629 14 1 0.000000259 0.000006353 0.000000504 15 1 0.000002150 0.000010655 -0.000002826 16 1 0.000001563 0.000010508 -0.000004988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423286 RMS 0.000151659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29085 NET REACTION COORDINATE UP TO THIS POINT = 12.21261 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100391 1.024542 -0.177891 2 6 0 1.410209 0.092767 0.444043 3 6 0 0.788928 -1.105608 -0.233219 4 6 0 -0.788435 -1.104513 -0.236408 5 6 0 -1.411061 0.091214 0.444297 6 6 0 -2.100072 1.025033 -0.175855 7 1 0 2.527001 1.858256 0.346523 8 1 0 1.267923 0.160846 1.508263 9 1 0 -1.271017 0.155454 1.509027 10 1 0 -2.261639 0.999318 -1.237998 11 1 0 -2.528012 1.856888 0.350434 12 1 0 2.264317 0.995258 -1.239622 13 1 0 1.137482 -2.007125 0.259871 14 1 0 1.137465 -1.148381 -1.257857 15 1 0 -1.132941 -1.141328 -1.262633 16 1 0 -1.140087 -2.008215 0.250457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315810 0.000000 3 C 2.502106 1.510225 0.000000 4 C 3.589096 2.594326 1.577366 0.000000 5 C 3.686260 2.821271 2.594487 1.510228 0.000000 6 C 4.200464 3.684490 3.590160 2.501805 1.315805 7 H 1.073353 2.091336 3.484464 4.484409 4.317445 8 H 2.069320 1.075846 2.205925 2.978862 2.883371 9 H 3.868772 2.885671 2.978099 2.206116 1.075820 10 H 4.489072 4.139271 3.840085 2.756741 2.092427 11 H 4.732234 4.316303 4.485435 3.484310 2.091410 12 H 1.074710 2.092538 2.757401 3.838590 4.142618 13 H 3.210893 2.125523 1.085062 2.184068 3.306374 14 H 2.610583 2.123982 1.083139 2.180452 3.305890 15 H 4.040061 3.302021 2.180493 1.083133 2.123704 16 H 4.458900 3.309926 2.183973 1.085069 2.125700 6 7 8 9 10 6 C 0.000000 7 H 4.730427 0.000000 8 H 3.863478 2.411662 0.000000 9 H 2.069379 4.321561 2.538946 0.000000 10 H 1.074669 5.116596 4.550032 3.039669 0.000000 11 H 1.073357 5.055015 4.315814 2.411899 1.824691 12 H 4.492258 1.824726 3.039722 4.556197 4.525959 13 H 4.457084 4.108460 2.505114 3.469583 4.778738 14 H 4.046740 3.680314 3.063089 3.893125 4.020811 15 H 2.609511 4.998206 3.890716 3.063137 2.420110 16 H 3.209970 5.329761 3.476408 2.506512 3.538168 11 12 13 14 15 11 H 0.000000 12 H 5.122217 0.000000 13 H 5.326786 3.540132 0.000000 14 H 5.005394 2.421841 1.743828 0.000000 15 H 3.679335 4.013339 2.867480 2.270422 0.000000 16 H 4.107962 4.778195 2.277588 2.863838 1.743842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4600336 2.3183690 1.8378326 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 219.2979474888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682929807 A.U. after 10 cycles Convg = 0.2308D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-10 3.25D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 1.09D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272940 -0.000359982 0.000097875 2 6 0.000195589 0.000291324 -0.000117037 3 6 0.000008065 0.000087117 -0.000000331 4 6 -0.000000075 0.000110302 -0.000061106 5 6 -0.000201108 0.000245109 -0.000112536 6 6 -0.000277293 -0.000332305 0.000139869 7 1 0.000032835 -0.000022305 0.000007356 8 1 0.000014771 0.000044638 -0.000108339 9 1 -0.000013720 0.000033979 -0.000079636 10 1 -0.000023465 -0.000045232 0.000097784 11 1 -0.000031551 -0.000029621 0.000013477 12 1 0.000021048 -0.000054643 0.000125226 13 1 -0.000004728 0.000010662 0.000005318 14 1 0.000001472 0.000000273 0.000005492 15 1 0.000004688 0.000011825 -0.000003798 16 1 0.000000531 0.000008858 -0.000009611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359982 RMS 0.000125103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 12.50331 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123632 1.015036 -0.178350 2 6 0 1.412023 0.098740 0.442553 3 6 0 0.789410 -1.101596 -0.230105 4 6 0 -0.787618 -1.097506 -0.241960 5 6 0 -1.415207 0.092959 0.443538 6 6 0 -2.122394 1.016907 -0.170982 7 1 0 2.552326 1.848970 0.344011 8 1 0 1.254654 0.180222 1.503709 9 1 0 -1.266215 0.160093 1.506793 10 1 0 -2.294187 0.987361 -1.231349 11 1 0 -2.556024 1.843887 0.358354 12 1 0 2.304245 0.972139 -1.236966 13 1 0 1.133040 -2.000478 0.271457 14 1 0 1.143586 -1.153083 -1.252472 15 1 0 -1.126829 -1.126758 -1.270237 16 1 0 -1.142779 -2.004540 0.236401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315868 0.000000 3 C 2.502591 1.510272 0.000000 4 C 3.597535 2.595762 1.577077 0.000000 5 C 3.709495 2.827236 2.596361 1.510292 0.000000 6 C 4.246033 3.702912 3.601410 2.501482 1.315838 7 H 1.073352 2.091246 3.484727 4.492250 4.339907 8 H 2.069144 1.075851 2.205815 2.975034 2.873975 9 H 3.880940 2.882590 2.972249 2.206524 1.075740 10 H 4.541663 4.162641 3.856786 2.755959 2.092321 11 H 4.782701 4.335669 4.496007 3.484169 2.091523 12 H 1.074769 2.092766 2.758418 3.851374 4.175089 13 H 3.205764 2.124575 1.085188 2.183547 3.302370 14 H 2.610550 2.124200 1.083202 2.180314 3.313079 15 H 4.042895 3.298676 2.180477 1.083177 2.123181 16 H 4.467584 3.315614 2.183183 1.085209 2.125235 6 7 8 9 10 6 C 0.000000 7 H 4.776039 0.000000 8 H 3.861229 2.411135 0.000000 9 H 2.069324 4.334238 2.520951 0.000000 10 H 1.074599 5.168444 4.552613 3.039494 0.000000 11 H 1.073372 5.108372 4.312875 2.411987 1.824651 12 H 4.553400 1.824792 3.039748 4.575567 4.598460 13 H 4.460741 4.103399 2.507725 3.456956 4.788683 14 H 4.067567 3.680438 3.063751 3.891672 4.049719 15 H 2.606686 4.999693 3.882581 3.063872 2.415313 16 H 3.202304 5.339937 3.482376 2.512921 3.525833 11 12 13 14 15 11 H 0.000000 12 H 5.189142 0.000000 13 H 5.328778 3.533201 0.000000 14 H 5.026301 2.421557 1.743717 0.000000 15 H 3.676906 4.022281 2.871796 2.270637 0.000000 16 H 4.101527 4.786795 2.276092 2.858179 1.743764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5182908 2.2872858 1.8233540 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 219.0798028400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.682985305 A.U. after 10 cycles Convg = 0.2139D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-10 3.28D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 1.06D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141406 -0.000336367 0.000019919 2 6 0.000167699 0.000316594 -0.000109227 3 6 0.000023690 0.000005904 0.000082566 4 6 0.000005963 0.000094982 -0.000147492 5 6 -0.000183263 0.000134299 -0.000091779 6 6 -0.000162739 -0.000224326 0.000177893 7 1 0.000021077 -0.000009087 -0.000006734 8 1 0.000022914 0.000049610 -0.000155622 9 1 -0.000014862 0.000009102 -0.000035289 10 1 -0.000011189 -0.000020161 0.000051119 11 1 -0.000014501 -0.000039060 0.000015999 12 1 -0.000002558 -0.000056119 0.000167496 13 1 -0.000022628 0.000035418 0.000012035 14 1 -0.000001594 -0.000016075 0.000049598 15 1 0.000023643 0.000027337 0.000013132 16 1 0.000006942 0.000027949 -0.000043615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336367 RMS 0.000107535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.28586 NET REACTION COORDINATE UP TO THIS POINT = 12.78917 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138409 1.007644 -0.184336 2 6 0 1.410630 0.107076 0.440629 3 6 0 0.790975 -1.102343 -0.218568 4 6 0 -0.785562 -1.089822 -0.254851 5 6 0 -1.420435 0.089219 0.443865 6 6 0 -2.134486 1.013410 -0.162235 7 1 0 2.564426 1.847367 0.330985 8 1 0 1.237707 0.208436 1.497689 9 1 0 -1.273303 0.146322 1.507990 10 1 0 -2.304766 0.992551 -1.223024 11 1 0 -2.575625 1.831643 0.374538 12 1 0 2.335843 0.945551 -1.239085 13 1 0 1.121997 -1.992729 0.306826 14 1 0 1.160432 -1.177284 -1.234430 15 1 0 -1.109293 -1.096414 -1.288828 16 1 0 -1.151842 -2.005311 0.199302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 C 2.503756 1.510367 0.000000 4 C 3.599159 2.596058 1.577005 0.000000 5 C 3.728741 2.831123 2.597879 1.510432 0.000000 6 C 4.272955 3.708467 3.610804 2.500352 1.315810 7 H 1.073397 2.090904 3.485388 4.493630 4.356943 8 H 2.068625 1.075896 2.205278 2.974977 2.861901 9 H 3.904565 2.888650 2.966718 2.207612 1.075765 10 H 4.562992 4.166050 3.870546 2.753473 2.092025 11 H 4.818032 4.343815 4.504891 3.483592 2.091725 12 H 1.074863 2.092964 2.760786 3.854170 4.204194 13 H 3.205710 2.123769 1.085542 2.183919 3.288958 14 H 2.614010 2.125560 1.083554 2.180394 3.328900 15 H 4.024243 3.284726 2.180943 1.083492 2.122442 16 H 4.477815 3.329667 2.182775 1.085604 2.125796 6 7 8 9 10 6 C 0.000000 7 H 4.797762 0.000000 8 H 3.843828 2.409871 0.000000 9 H 2.069572 4.359709 2.511800 0.000000 10 H 1.074571 5.182151 4.535001 3.039483 0.000000 11 H 1.073422 5.140260 4.293923 2.412688 1.824731 12 H 4.598700 1.825005 3.039601 4.605554 4.640874 13 H 4.456632 4.102137 2.505328 3.428673 4.795314 14 H 4.099418 3.683781 3.064419 3.898188 4.088509 15 H 2.602228 4.978540 3.869848 3.064880 2.407750 16 H 3.195149 5.354542 3.506626 2.521298 3.512751 11 12 13 14 15 11 H 0.000000 12 H 5.245136 0.000000 13 H 5.320039 3.535075 0.000000 14 H 5.059698 2.426529 1.744104 0.000000 15 H 3.672933 4.005129 2.885853 2.271817 0.000000 16 H 4.096350 4.789623 2.276414 2.843910 1.744258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5541311 2.2690747 1.8148978 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 218.9467068208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683051578 A.U. after 10 cycles Convg = 0.9713D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.00D+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= 3.74D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-10 3.29D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-15 1.02D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154635 -0.000273246 -0.000201367 2 6 0.000041896 0.000323143 -0.000066832 3 6 0.000084148 -0.000238640 0.000267366 4 6 0.000015349 0.000026600 -0.000447842 5 6 -0.000154610 -0.000145408 -0.000011631 6 6 -0.000156390 -0.000031171 0.000258241 7 1 0.000003831 -0.000012223 -0.000064150 8 1 0.000010961 0.000057054 -0.000243535 9 1 -0.000021002 -0.000055383 -0.000033747 10 1 -0.000000407 0.000031562 0.000045093 11 1 0.000000110 -0.000073923 0.000005305 12 1 -0.000002142 -0.000061896 0.000228111 13 1 -0.000128073 0.000217336 -0.000041591 14 1 -0.000060056 -0.000040822 0.000301915 15 1 0.000126114 0.000077845 0.000203971 16 1 0.000085638 0.000199172 -0.000199309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447842 RMS 0.000156271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.28030 NET REACTION COORDINATE UP TO THIS POINT = 13.06948 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145806 1.002676 -0.192460 2 6 0 1.407643 0.115145 0.438659 3 6 0 0.792430 -1.105407 -0.204056 4 6 0 -0.782708 -1.082873 -0.269550 5 6 0 -1.425476 0.082608 0.444700 6 6 0 -2.138547 1.013177 -0.152926 7 1 0 2.567008 1.850309 0.313884 8 1 0 1.221630 0.236478 1.491297 9 1 0 -1.286347 0.123453 1.510805 10 1 0 -2.300571 1.007296 -1.215289 11 1 0 -2.587091 1.821673 0.392412 12 1 0 2.357153 0.921664 -1.243180 13 1 0 1.107874 -1.984774 0.349094 14 1 0 1.179445 -1.207978 -1.211123 15 1 0 -1.087343 -1.061999 -1.309297 16 1 0 -1.161613 -2.007659 0.154979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315638 0.000000 3 C 2.505150 1.510404 0.000000 4 C 3.596060 2.595081 1.576660 0.000000 5 C 3.742533 2.833313 2.598340 1.510513 0.000000 6 C 4.284548 3.705658 3.616854 2.499065 1.315897 7 H 1.073441 2.090571 3.486208 4.490495 4.368273 8 H 2.067896 1.075811 2.204335 2.976347 2.850651 9 H 3.931134 2.899509 2.961783 2.208741 1.075920 10 H 4.562506 4.157202 3.879788 2.750843 2.091985 11 H 4.838712 4.344223 4.510514 3.482870 2.091992 12 H 1.074823 2.092994 2.763540 3.850305 4.226256 13 H 3.208651 2.123098 1.085710 2.184135 3.271249 14 H 2.618877 2.127090 1.083736 2.179967 3.345590 15 H 3.995430 3.265881 2.181052 1.083657 2.121548 16 H 4.485738 3.344824 2.182028 1.085827 2.126682 6 7 8 9 10 6 C 0.000000 7 H 4.802181 0.000000 8 H 3.820670 2.408483 0.000000 9 H 2.070229 4.388963 2.510599 0.000000 10 H 1.074664 5.171301 4.508399 3.039969 0.000000 11 H 1.073430 5.154776 4.269279 2.413853 1.824831 12 H 4.626915 1.825066 3.039121 4.636450 4.658594 13 H 4.447357 4.103434 2.500306 3.395068 4.797632 14 H 4.130663 3.688373 3.064524 3.906626 4.125284 15 H 2.597803 4.946770 3.854962 3.065595 2.400571 16 H 3.189773 5.367660 3.535780 2.528924 3.502115 11 12 13 14 15 11 H 0.000000 12 H 5.284952 0.000000 13 H 5.305062 3.541669 0.000000 14 H 5.092828 2.433804 1.744366 0.000000 15 H 3.668872 3.975405 2.901854 2.273604 0.000000 16 H 4.092938 4.787222 2.277888 2.825999 1.744675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5711999 2.2613338 1.8116253 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 218.8998681291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683173945 A.U. after 11 cycles Convg = 0.1837D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.59D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-10 3.25D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-15 9.53D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219441 -0.000241799 -0.000394956 2 6 -0.000079296 0.000367775 -0.000068496 3 6 0.000122625 -0.000388722 0.000522789 4 6 0.000061668 0.000058719 -0.000748298 5 6 -0.000225805 -0.000324467 0.000036575 6 6 -0.000119209 0.000028794 0.000383522 7 1 -0.000014016 -0.000023470 -0.000109521 8 1 -0.000021909 0.000080045 -0.000228970 9 1 -0.000054894 -0.000105044 -0.000108608 10 1 0.000034856 0.000064847 0.000134070 11 1 -0.000005528 -0.000087620 0.000013837 12 1 0.000027590 -0.000077573 0.000184555 13 1 -0.000191944 0.000311337 -0.000034270 14 1 -0.000071319 -0.000075897 0.000438769 15 1 0.000198074 0.000128760 0.000290674 16 1 0.000119665 0.000284315 -0.000311673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748298 RMS 0.000231669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29006 NET REACTION COORDINATE UP TO THIS POINT = 13.35954 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151031 0.998300 -0.201165 2 6 0 1.404357 0.122867 0.436622 3 6 0 0.793486 -1.108828 -0.188746 4 6 0 -0.779273 -1.075935 -0.284486 5 6 0 -1.430496 0.075091 0.445484 6 6 0 -2.140352 1.013732 -0.143492 7 1 0 2.566987 1.854212 0.295538 8 1 0 1.206258 0.263835 1.484534 9 1 0 -1.301137 0.097909 1.513461 10 1 0 -2.292165 1.024646 -1.207358 11 1 0 -2.596326 1.812136 0.410478 12 1 0 2.375119 0.898817 -1.247635 13 1 0 1.091951 -1.976068 0.392377 14 1 0 1.198079 -1.239797 -1.185640 15 1 0 -1.063544 -1.026487 -1.329078 16 1 0 -1.170369 -2.009588 0.108706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315553 0.000000 3 C 2.506606 1.510404 0.000000 4 C 3.591111 2.593330 1.576014 0.000000 5 C 3.754705 2.835269 2.598078 1.510565 0.000000 6 C 4.291798 3.700694 3.621425 2.497824 1.315992 7 H 1.073461 2.090256 3.487039 4.485493 4.378084 8 H 2.067273 1.075748 2.203282 2.977708 2.840373 9 H 3.958296 2.912026 2.956547 2.209720 1.076025 10 H 4.555778 4.144894 3.887226 2.748268 2.091892 11 H 4.855289 4.342784 4.514635 3.482184 2.092297 12 H 1.074808 2.093132 2.766486 3.844150 4.245925 13 H 3.212602 2.122518 1.085767 2.184002 3.251587 14 H 2.624193 2.128647 1.083811 2.179186 3.361385 15 H 3.963009 3.244879 2.180756 1.083710 2.120660 16 H 4.491671 3.359182 2.180957 1.085939 2.127668 6 7 8 9 10 6 C 0.000000 7 H 4.801895 0.000000 8 H 3.796394 2.407197 0.000000 9 H 2.070871 4.419311 2.513045 0.000000 10 H 1.074699 5.153468 4.479294 3.040367 0.000000 11 H 1.073426 5.164763 4.243875 2.415090 1.824841 12 H 4.649926 1.825097 3.038781 4.666900 4.669153 13 H 4.435521 4.105625 2.494602 3.359327 4.797466 14 H 4.160480 3.693331 3.064442 3.914165 4.160527 15 H 2.593767 4.911065 3.838403 3.066063 2.394050 16 H 3.185112 5.378818 3.565067 2.536135 3.492424 11 12 13 14 15 11 H 0.000000 12 H 5.319657 0.000000 13 H 5.287174 3.549806 0.000000 14 H 5.124393 2.441912 1.744562 0.000000 15 H 3.665141 3.941805 2.917407 2.276184 0.000000 16 H 4.090231 4.782150 2.280281 2.806681 1.745027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5837407 2.2565984 1.8100433 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 218.8860398711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683366084 A.U. after 10 cycles Convg = 0.9559D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-03 1.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-10 3.19D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 8.93D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.12 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 0.000264746 -0.000287101 -0.000566801 2 6 -0.000155573 0.000475298 -0.000097314 3 6 0.000133266 -0.000471214 0.000809500 4 6 0.000135328 0.000164153 -0.001023940 5 6 -0.000322083 -0.000478081 0.000048078 6 6 -0.000083681 0.000052831 0.000542233 7 1 -0.000022801 -0.000023259 -0.000142995 8 1 -0.000044340 0.000112784 -0.000226275 9 1 -0.000085643 -0.000148991 -0.000138127 10 1 0.000063290 0.000094439 0.000179747 11 1 -0.000013949 -0.000100442 0.000035081 12 1 0.000048757 -0.000103009 0.000160205 13 1 -0.000224910 0.000343028 0.000007881 14 1 -0.000058361 -0.000112667 0.000499302 15 1 0.000241434 0.000174209 0.000298115 16 1 0.000124522 0.000308021 -0.000384690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023940 RMS 0.000304877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step 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: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 13.65027 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155402 0.994032 -0.210030 2 6 0 1.401079 0.130299 0.434525 3 6 0 0.794115 -1.112103 -0.173210 4 6 0 -0.775379 -1.068887 -0.299239 5 6 0 -1.435583 0.067151 0.446076 6 6 0 -2.141281 1.014489 -0.134088 7 1 0 2.566136 1.858191 0.276663 8 1 0 1.191550 0.290540 1.477380 9 1 0 -1.316802 0.071217 1.515609 10 1 0 -2.281994 1.042994 -1.199166 11 1 0 -2.604758 1.802563 0.428370 12 1 0 2.391460 0.876454 -1.251975 13 1 0 1.074771 -1.966556 0.435149 14 1 0 1.215735 -1.271305 -1.158928 15 1 0 -1.038729 -0.990826 -1.347585 16 1 0 -1.177764 -2.010702 0.062032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315481 0.000000 3 C 2.508039 1.510400 0.000000 4 C 3.585118 2.591028 1.575139 0.000000 5 C 3.766266 2.837388 2.597250 1.510611 0.000000 6 C 4.297404 3.695054 3.624980 2.496682 1.316074 7 H 1.073473 2.089950 3.487849 4.479417 4.387514 8 H 2.066704 1.075697 2.202228 2.978796 2.831134 9 H 3.985677 2.925595 2.950987 2.210577 1.076116 10 H 4.546568 4.131221 3.893518 2.745870 2.091770 11 H 4.870360 4.340880 4.517690 3.481562 2.092592 12 H 1.074801 2.093295 2.769405 3.836786 4.264341 13 H 3.217002 2.122093 1.085798 2.183619 3.230783 14 H 2.629663 2.130244 1.083859 2.178204 3.375943 15 H 3.928888 3.222654 2.180179 1.083732 2.119912 16 H 4.495825 3.372397 2.179708 1.086023 2.128716 6 7 8 9 10 6 C 0.000000 7 H 4.800034 0.000000 8 H 3.772095 2.405980 0.000000 9 H 2.071480 4.450334 2.518212 0.000000 10 H 1.074711 5.132932 4.449224 3.040715 0.000000 11 H 1.073420 5.173419 4.218838 2.416295 1.824827 12 H 4.670596 1.825118 3.038496 4.696715 4.676719 13 H 4.421952 4.108282 2.488848 3.322580 4.795441 14 H 4.188641 3.698412 3.064321 3.920364 4.194247 15 H 2.590267 4.873411 3.820532 3.066454 2.388339 16 H 3.180976 5.388060 3.593407 2.542952 3.483533 11 12 13 14 15 11 H 0.000000 12 H 5.351956 0.000000 13 H 5.267376 3.558478 0.000000 14 H 5.154062 2.450276 1.744800 0.000000 15 H 3.661897 3.906670 2.932076 2.279664 0.000000 16 H 4.087971 4.775106 2.283655 2.786807 1.745422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5952152 2.2530072 1.8092534 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 218.8891622780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683624812 A.U. after 10 cycles Convg = 0.6256D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-03 1.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-05 9.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-10 3.12D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-15 8.76D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310549 -0.000354859 -0.000726558 2 6 -0.000214551 0.000585040 -0.000129687 3 6 0.000123573 -0.000517065 0.001092570 4 6 0.000225851 0.000295387 -0.001271824 5 6 -0.000419411 -0.000631104 0.000045675 6 6 -0.000061136 0.000069062 0.000698953 7 1 -0.000027143 -0.000020895 -0.000172609 8 1 -0.000062712 0.000145849 -0.000228056 9 1 -0.000113230 -0.000190202 -0.000152716 10 1 0.000086541 0.000121988 0.000209082 11 1 -0.000023456 -0.000114007 0.000057536 12 1 0.000067211 -0.000130609 0.000143018 13 1 -0.000248916 0.000356661 0.000055086 14 1 -0.000041602 -0.000145011 0.000536697 15 1 0.000274523 0.000215055 0.000284230 16 1 0.000123907 0.000314709 -0.000441395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271824 RMS 0.000375858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 13.94107 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159418 0.989663 -0.218967 2 6 0 1.397881 0.137527 0.432381 3 6 0 0.794335 -1.115071 -0.157570 4 6 0 -0.771060 -1.061666 -0.313757 5 6 0 -1.440793 0.058900 0.446421 6 6 0 -2.141831 1.015259 -0.124687 7 1 0 2.565075 1.861973 0.257359 8 1 0 1.177343 0.316828 1.469806 9 1 0 -1.333113 0.043721 1.517122 10 1 0 -2.270886 1.061927 -1.190606 11 1 0 -2.612938 1.792732 0.446116 12 1 0 2.406931 0.854172 -1.256068 13 1 0 1.056516 -1.956211 0.477075 14 1 0 1.232346 -1.302106 -1.131232 15 1 0 -1.013117 -0.955208 -1.364756 16 1 0 -1.183742 -2.010900 0.015295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315420 0.000000 3 C 2.509407 1.510401 0.000000 4 C 3.578357 2.588259 1.574074 0.000000 5 C 3.777643 2.839797 2.595922 1.510656 0.000000 6 C 4.302359 3.689214 3.627735 2.495672 1.316146 7 H 1.073484 2.089662 3.488621 4.472542 4.397021 8 H 2.066189 1.075657 2.201223 2.979533 2.822850 9 H 4.013301 2.940032 2.945068 2.211312 1.076209 10 H 4.536177 4.116849 3.898982 2.743718 2.091644 11 H 4.884941 4.338959 4.519875 3.481022 2.092868 12 H 1.074801 2.093471 2.772198 3.828578 4.282045 13 H 3.221652 2.121855 1.085831 2.183039 3.209076 14 H 2.635127 2.131861 1.083907 2.177087 3.389248 15 H 3.893627 3.199481 2.179389 1.083754 2.119360 16 H 4.498331 3.384446 2.178344 1.086107 2.129793 6 7 8 9 10 6 C 0.000000 7 H 4.797692 0.000000 8 H 3.747950 2.404849 0.000000 9 H 2.072064 4.482065 2.525711 0.000000 10 H 1.074717 5.111085 4.418512 3.041044 0.000000 11 H 1.073416 5.181915 4.194338 2.417446 1.824811 12 H 4.690118 1.825140 3.038259 4.726028 4.682885 13 H 4.406946 4.111272 2.483309 3.285080 4.791859 14 H 4.215256 3.703478 3.064209 3.925125 4.226678 15 H 2.587375 4.834379 3.801438 3.066835 2.383515 16 H 3.177290 5.395496 3.620587 2.549366 3.475391 11 12 13 14 15 11 H 0.000000 12 H 5.383067 0.000000 13 H 5.245992 3.567304 0.000000 14 H 5.181917 2.458611 1.745114 0.000000 15 H 3.659216 3.870710 2.945798 2.284070 0.000000 16 H 4.086053 4.766334 2.288009 2.766658 1.745893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6069063 2.2498793 1.8089193 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 218.9029554472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.683945178 A.U. after 10 cycles Convg = 0.5454D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-10 3.03D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-15 8.57D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358880 -0.000434204 -0.000872320 2 6 -0.000259684 0.000685949 -0.000160861 3 6 0.000098330 -0.000536478 0.001354207 4 6 0.000325098 0.000431110 -0.001487055 5 6 -0.000515640 -0.000779183 0.000031168 6 6 -0.000048931 0.000077338 0.000844951 7 1 -0.000028959 -0.000019945 -0.000200547 8 1 -0.000077291 0.000175945 -0.000234680 9 1 -0.000138801 -0.000228691 -0.000165327 10 1 0.000106594 0.000147172 0.000234215 11 1 -0.000032979 -0.000128776 0.000077746 12 1 0.000082846 -0.000157500 0.000132666 13 1 -0.000270851 0.000367243 0.000096729 14 1 -0.000027915 -0.000170821 0.000567942 15 1 0.000303497 0.000250919 0.000270260 16 1 0.000125804 0.000319922 -0.000489095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487055 RMS 0.000443036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 14.23188 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163304 0.985094 -0.227947 2 6 0 1.394795 0.144602 0.430203 3 6 0 0.794164 -1.117651 -0.141882 4 6 0 -0.766339 -1.054244 -0.328017 5 6 0 -1.446162 0.050384 0.446481 6 6 0 -2.142223 1.015964 -0.115267 7 1 0 2.564091 1.865429 0.237639 8 1 0 1.163566 0.342831 1.461805 9 1 0 -1.349995 0.015543 1.517917 10 1 0 -2.259191 1.081295 -1.181604 11 1 0 -2.621121 1.782530 0.463743 12 1 0 2.421862 0.831760 -1.259861 13 1 0 1.037300 -1.945032 0.517997 14 1 0 1.247902 -1.332000 -1.102683 15 1 0 -0.986839 -0.919738 -1.380569 16 1 0 -1.188288 -2.010148 -0.031321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315369 0.000000 3 C 2.510675 1.510405 0.000000 4 C 3.570955 2.585078 1.572843 0.000000 5 C 3.789034 2.842566 2.594135 1.510698 0.000000 6 C 4.307112 3.683383 3.629792 2.494811 1.316209 7 H 1.073495 2.089397 3.489334 4.464999 4.406828 8 H 2.065730 1.075623 2.200291 2.979901 2.815508 9 H 4.041206 2.955276 2.938788 2.211915 1.076307 10 H 4.525172 4.102064 3.903762 2.741850 2.091520 11 H 4.899496 4.337225 4.521283 3.480572 2.093121 12 H 1.074806 2.093649 2.774794 3.819681 4.299274 13 H 3.226447 2.121811 1.085870 2.182282 3.186594 14 H 2.640464 2.133464 1.083957 2.175873 3.401305 15 H 3.857503 3.175516 2.178414 1.083780 2.119016 16 H 4.499256 3.395331 2.176899 1.086197 2.130866 6 7 8 9 10 6 C 0.000000 7 H 4.795365 0.000000 8 H 3.724044 2.403821 0.000000 9 H 2.072621 4.514561 2.535401 0.000000 10 H 1.074721 5.088533 4.387277 3.041361 0.000000 11 H 1.073414 5.190802 4.170458 2.418530 1.824799 12 H 4.709023 1.825160 3.038062 4.754909 4.688352 13 H 4.390659 4.114524 2.478112 3.246979 4.786873 14 H 4.240386 3.708419 3.064110 3.928420 4.257925 15 H 2.585120 4.794253 3.781192 3.067223 2.379621 16 H 3.174019 5.401184 3.646527 2.555330 3.467997 11 12 13 14 15 11 H 0.000000 12 H 5.413543 0.000000 13 H 5.223189 3.576082 0.000000 14 H 5.208006 2.466727 1.745498 0.000000 15 H 3.657132 3.834261 2.958534 2.289378 0.000000 16 H 4.084423 4.755936 2.293301 2.746402 1.746438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6194348 2.2469050 1.8088827 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 218.9247599632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.684320851 A.U. after 10 cycles Convg = 0.7511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 8.48D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409368 -0.000520098 -0.001000799 2 6 -0.000292024 0.000774453 -0.000188767 3 6 0.000061126 -0.000531251 0.001585371 4 6 0.000427537 0.000563117 -0.001664329 5 6 -0.000608803 -0.000917897 0.000005252 6 6 -0.000045524 0.000078055 0.000976068 7 1 -0.000028662 -0.000020987 -0.000226449 8 1 -0.000088419 0.000202104 -0.000243418 9 1 -0.000162429 -0.000263680 -0.000178938 10 1 0.000123862 0.000169529 0.000257999 11 1 -0.000042234 -0.000144044 0.000094912 12 1 0.000095891 -0.000182671 0.000126533 13 1 -0.000290695 0.000376555 0.000130574 14 1 -0.000018146 -0.000189401 0.000594323 15 1 0.000328300 0.000280867 0.000259329 16 1 0.000130852 0.000325349 -0.000527662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664329 RMS 0.000503755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 14.52270 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167187 0.980262 -0.236955 2 6 0 1.391842 0.151559 0.428008 3 6 0 0.793622 -1.119796 -0.126184 4 6 0 -0.761241 -1.046617 -0.341996 5 6 0 -1.451712 0.041624 0.446229 6 6 0 -2.142574 1.016566 -0.105809 7 1 0 2.563359 1.868483 0.217496 8 1 0 1.150188 0.368634 1.453377 9 1 0 -1.367430 -0.013271 1.517930 10 1 0 -2.247086 1.101038 -1.172098 11 1 0 -2.629447 1.771888 0.481270 12 1 0 2.436429 0.809080 -1.263325 13 1 0 1.017238 -1.933039 0.557805 14 1 0 1.262417 -1.360845 -1.073392 15 1 0 -0.960019 -0.884511 -1.395015 16 1 0 -1.191406 -2.008446 -0.077665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315327 0.000000 3 C 2.511811 1.510411 0.000000 4 C 3.563000 2.581531 1.571474 0.000000 5 C 3.800555 2.845737 2.591925 1.510734 0.000000 6 C 4.311909 3.677675 3.631212 2.494110 1.316263 7 H 1.073505 2.089161 3.489970 4.456883 4.417072 8 H 2.065333 1.075592 2.199449 2.979910 2.809122 9 H 4.069429 2.971310 2.932176 2.212373 1.076410 10 H 4.513856 4.087010 3.907933 2.740297 2.091402 11 H 4.914288 4.335789 4.521972 3.480220 2.093347 12 H 1.074815 2.093824 2.777133 3.810190 4.316156 13 H 3.231308 2.121963 1.085914 2.181370 3.163456 14 H 2.645566 2.135022 1.084009 2.174597 3.412135 15 H 3.820720 3.150890 2.177280 1.083808 2.118884 16 H 4.498655 3.405069 2.175405 1.086290 2.131903 6 7 8 9 10 6 C 0.000000 7 H 4.793339 0.000000 8 H 3.700426 2.402914 0.000000 9 H 2.073147 4.547882 2.547238 0.000000 10 H 1.074724 5.065603 4.355572 3.041665 0.000000 11 H 1.073414 5.200398 4.147258 2.419533 1.824792 12 H 4.727595 1.825178 3.037906 4.783407 4.693493 13 H 4.373210 4.117993 2.473343 3.208425 4.780586 14 H 4.264066 3.713139 3.064026 3.930268 4.288032 15 H 2.583521 4.753248 3.759878 3.067620 2.376686 16 H 3.171152 5.405178 3.671193 2.560787 3.461377 11 12 13 14 15 11 H 0.000000 12 H 5.443685 0.000000 13 H 5.199101 3.584667 0.000000 14 H 5.232360 2.474460 1.745945 0.000000 15 H 3.655666 3.797559 2.970263 2.295552 0.000000 16 H 4.083049 4.743988 2.299481 2.726188 1.747049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6331587 2.2439091 1.8090462 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 218.9528905170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.684744362 A.U. after 10 cycles Convg = 0.9005D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-15 8.52D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461245 -0.000609156 -0.001109295 2 6 -0.000312034 0.000849624 -0.000211948 3 6 0.000015733 -0.000503118 0.001780128 4 6 0.000527832 0.000685844 -0.001800394 5 6 -0.000697191 -0.001043546 -0.000030848 6 6 -0.000049724 0.000072120 0.001089544 7 1 -0.000026395 -0.000024101 -0.000249802 8 1 -0.000096144 0.000223785 -0.000252928 9 1 -0.000183894 -0.000294340 -0.000194470 10 1 0.000138344 0.000188598 0.000281266 11 1 -0.000050957 -0.000159180 0.000108609 12 1 0.000106307 -0.000205426 0.000123534 13 1 -0.000307505 0.000384415 0.000155787 14 1 -0.000012243 -0.000200381 0.000615179 15 1 0.000347997 0.000304012 0.000251819 16 1 0.000138630 0.000330852 -0.000556182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800394 RMS 0.000556211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 14.81353 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171153 0.975127 -0.245981 2 6 0 1.389033 0.158434 0.425811 3 6 0 0.792734 -1.121465 -0.110512 4 6 0 -0.755798 -1.038793 -0.355674 5 6 0 -1.457466 0.032632 0.445642 6 6 0 -2.142956 1.017044 -0.096300 7 1 0 2.563004 1.871076 0.196921 8 1 0 1.137194 0.394302 1.444526 9 1 0 -1.385430 -0.042699 1.517103 10 1 0 -2.234669 1.121134 -1.162036 11 1 0 -2.638006 1.760760 0.498707 12 1 0 2.450740 0.786035 -1.266437 13 1 0 0.996450 -1.920259 0.596413 14 1 0 1.275911 -1.388521 -1.043471 15 1 0 -0.932787 -0.849620 -1.408097 16 1 0 -1.193113 -2.005814 -0.123591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315296 0.000000 3 C 2.512786 1.510416 0.000000 4 C 3.554567 2.577667 1.569996 0.000000 5 C 3.812285 2.849347 2.589333 1.510760 0.000000 6 C 4.316909 3.672160 3.632037 2.493581 1.316307 7 H 1.073515 2.088957 3.490512 4.448274 4.427857 8 H 2.065005 1.075564 2.198714 2.979580 2.803718 9 H 4.098014 2.988146 2.925280 2.212675 1.076518 10 H 4.502415 4.071764 3.911537 2.739081 2.091294 11 H 4.929482 4.334721 4.521985 3.479967 2.093541 12 H 1.074827 2.093992 2.779155 3.800180 4.332771 13 H 3.236173 2.122308 1.085962 2.180327 3.139780 14 H 2.650335 2.136505 1.084063 2.173296 3.421767 15 H 3.783472 3.125738 2.176017 1.083839 2.118963 16 H 4.496585 3.413691 2.173897 1.086387 2.132879 6 7 8 9 10 6 C 0.000000 7 H 4.791806 0.000000 8 H 3.677137 2.402148 0.000000 9 H 2.073637 4.582089 2.561223 0.000000 10 H 1.074727 5.042503 4.323414 3.041956 0.000000 11 H 1.073416 5.210926 4.124793 2.420442 1.824793 12 H 4.746011 1.825194 3.037791 4.811558 4.698537 13 H 4.354706 4.121639 2.469067 3.169583 4.773085 14 H 4.286318 3.717546 3.063956 3.930714 4.317013 15 H 2.582586 4.711562 3.737595 3.068028 2.374724 16 H 3.168693 5.407533 3.694574 2.565674 3.455576 11 12 13 14 15 11 H 0.000000 12 H 5.473678 0.000000 13 H 5.173849 3.592936 0.000000 14 H 5.255001 2.481658 1.746443 0.000000 15 H 3.654826 3.760809 2.980987 2.302545 0.000000 16 H 4.081917 4.730558 2.306494 2.706161 1.747715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6483201 2.2407729 1.8093366 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 218.9859889419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.685207381 A.U. after 10 cycles Convg = 0.9756D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-01 9.96D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-05 8.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.06D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-15 8.34D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 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 0.000513796 -0.000698236 -0.001195609 2 6 -0.000320164 0.000911461 -0.000229627 3 6 -0.000034061 -0.000454411 0.001934166 4 6 0.000620814 0.000794700 -0.001893489 5 6 -0.000779305 -0.001152953 -0.000075277 6 6 -0.000060402 0.000060659 0.001183278 7 1 -0.000022274 -0.000029208 -0.000270071 8 1 -0.000100502 0.000240673 -0.000262371 9 1 -0.000202907 -0.000319911 -0.000212114 10 1 0.000149956 0.000203938 0.000304243 11 1 -0.000058872 -0.000173641 0.000118520 12 1 0.000114038 -0.000225202 0.000123128 13 1 -0.000320282 0.000390291 0.000172189 14 1 -0.000009846 -0.000203762 0.000629616 15 1 0.000361635 0.000319777 0.000247348 16 1 0.000148377 0.000335826 -0.000573930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934166 RMS 0.000599157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.10435 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175270 0.969655 -0.255014 2 6 0 1.386379 0.165259 0.423622 3 6 0 0.791525 -1.122627 -0.094898 4 6 0 -0.750044 -1.030786 -0.369027 5 6 0 -1.463447 0.023416 0.444701 6 6 0 -2.143417 1.017386 -0.086730 7 1 0 2.563133 1.873162 0.175906 8 1 0 1.124578 0.419887 1.435255 9 1 0 -1.404022 -0.072735 1.515382 10 1 0 -2.221994 1.141578 -1.151365 11 1 0 -2.646862 1.749112 0.516056 12 1 0 2.464873 0.762546 -1.269174 13 1 0 0.975066 -1.906724 0.633750 14 1 0 1.288414 -1.414924 -1.013031 15 1 0 -0.905283 -0.815157 -1.419825 16 1 0 -1.193437 -2.002291 -0.168958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315275 0.000000 3 C 2.513570 1.510418 0.000000 4 C 3.545733 2.573542 1.568444 0.000000 5 C 3.824295 2.853432 2.586403 1.510774 0.000000 6 C 4.322228 3.666884 3.632300 2.493229 1.316341 7 H 1.073524 2.088790 3.490942 4.439257 4.439275 8 H 2.064754 1.075536 2.198099 2.978942 2.799333 9 H 4.127010 3.005814 2.918167 2.212813 1.076631 10 H 4.490984 4.056371 3.914594 2.738222 2.091197 11 H 4.945205 4.334070 4.521355 3.479816 2.093702 12 H 1.074842 2.094149 2.780808 3.789722 4.349182 13 H 3.240980 2.122839 1.086012 2.179181 3.115691 14 H 2.654679 2.137884 1.084115 2.172007 3.430240 15 H 3.745951 3.100198 2.174656 1.083869 2.119247 16 H 4.493112 3.421239 2.172410 1.086484 2.133770 6 7 8 9 10 6 C 0.000000 7 H 4.790923 0.000000 8 H 3.654208 2.401543 0.000000 9 H 2.074086 4.617253 2.577386 0.000000 10 H 1.074730 5.019393 4.290803 3.042231 0.000000 11 H 1.073420 5.222560 4.103111 2.421245 1.824802 12 H 4.764394 1.825207 3.037720 4.839400 4.703644 13 H 4.335256 4.125423 2.465337 3.130631 4.764449 14 H 4.307160 3.721557 3.063899 3.929829 4.344860 15 H 2.582312 4.669403 3.714452 3.068448 2.373734 16 H 3.166650 5.408316 3.716671 2.569929 3.450648 11 12 13 14 15 11 H 0.000000 12 H 5.503653 0.000000 13 H 5.147557 3.600784 0.000000 14 H 5.275948 2.488180 1.746981 0.000000 15 H 3.654615 3.724217 2.990719 2.310305 0.000000 16 H 4.081019 4.715721 2.314277 2.686455 1.748424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6651047 2.2374038 1.8096894 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 219.0227842955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.685700998 A.U. after 11 cycles Convg = 0.1813D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 1.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 9.78D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-05 8.73D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-15 8.27D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.17 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 0.000566399 -0.000784221 -0.001258027 2 6 -0.000317013 0.000960493 -0.000241724 3 6 -0.000084658 -0.000388081 0.002044669 4 6 0.000701638 0.000885836 -0.001943264 5 6 -0.000853853 -0.001243563 -0.000125586 6 6 -0.000076351 0.000044871 0.001255714 7 1 -0.000016425 -0.000036132 -0.000286745 8 1 -0.000101581 0.000252596 -0.000271184 9 1 -0.000219185 -0.000339728 -0.000231725 10 1 0.000158619 0.000215142 0.000326890 11 1 -0.000065706 -0.000186916 0.000124426 12 1 0.000119092 -0.000241491 0.000124978 13 1 -0.000328182 0.000393630 0.000180069 14 1 -0.000010458 -0.000199915 0.000636866 15 1 0.000368463 0.000327936 0.000245214 16 1 0.000159201 0.000339544 -0.000580571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044669 RMS 0.000631784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.39518 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179599 0.963822 -0.264041 2 6 0 1.383891 0.172068 0.421448 3 6 0 0.790022 -1.123250 -0.079375 4 6 0 -0.744020 -1.022618 -0.382032 5 6 0 -1.469681 0.013978 0.443389 6 6 0 -2.143992 1.017584 -0.077090 7 1 0 2.563849 1.874693 0.154453 8 1 0 1.112342 0.445438 1.425562 9 1 0 -1.423251 -0.103379 1.512714 10 1 0 -2.209093 1.162370 -1.140035 11 1 0 -2.656062 1.736918 0.533309 12 1 0 2.478894 0.738548 -1.271512 13 1 0 0.953222 -1.892470 0.669756 14 1 0 1.299956 -1.439963 -0.982190 15 1 0 -0.877659 -0.781217 -1.430222 16 1 0 -1.192412 -1.997933 -0.213625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315265 0.000000 3 C 2.514139 1.510414 0.000000 4 C 3.536582 2.569214 1.566848 0.000000 5 C 3.836653 2.858032 2.583182 1.510773 0.000000 6 C 4.327965 3.661884 3.632026 2.493057 1.316366 7 H 1.073532 2.088665 3.491246 4.429923 4.451416 8 H 2.064587 1.075507 2.197615 2.978030 2.796009 9 H 4.156478 3.024364 2.910921 2.212784 1.076747 10 H 4.479666 4.040849 3.917109 2.737732 2.091116 11 H 4.961559 4.333876 4.520114 3.479769 2.093826 12 H 1.074859 2.094290 2.782045 3.778896 4.365448 13 H 3.245671 2.123546 1.086063 2.177965 3.091318 14 H 2.658513 2.139133 1.084166 2.170762 3.437603 15 H 3.708364 3.074417 2.173231 1.083898 2.119727 16 H 4.488317 3.427762 2.170976 1.086579 2.134556 6 7 8 9 10 6 C 0.000000 7 H 4.790825 0.000000 8 H 3.631670 2.401116 0.000000 9 H 2.074488 4.653451 2.595771 0.000000 10 H 1.074734 4.996406 4.257723 3.042490 0.000000 11 H 1.073426 5.235454 4.082267 2.421931 1.824820 12 H 4.782842 1.825217 3.037695 4.866980 4.708941 13 H 4.314966 4.129307 2.462190 3.091771 4.754748 14 H 4.326606 3.725094 3.063855 3.927704 4.371553 15 H 2.582683 4.626989 3.690568 3.068876 2.373700 16 H 3.165042 5.407606 3.737497 2.573492 3.446649 11 12 13 14 15 11 H 0.000000 12 H 5.533705 0.000000 13 H 5.120352 3.608110 0.000000 14 H 5.295223 2.493895 1.747545 0.000000 15 H 3.655020 3.687997 2.999486 2.318768 0.000000 16 H 4.080354 4.699568 2.322763 2.667193 1.749163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6836697 2.2337211 1.8100415 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 219.0619815438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.686215992 A.U. after 11 cycles Convg = 0.1797D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.60D+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= 3.72D-01 9.77D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 8.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-15 8.09D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 0.000618549 -0.000863983 -0.001295407 2 6 -0.000303436 0.000997468 -0.000248818 3 6 -0.000132812 -0.000307671 0.002110338 4 6 0.000766063 0.000956206 -0.001950740 5 6 -0.000919802 -0.001313472 -0.000178859 6 6 -0.000096231 0.000025940 0.001305854 7 1 -0.000009019 -0.000044588 -0.000299335 8 1 -0.000099541 0.000259534 -0.000278966 9 1 -0.000232484 -0.000353255 -0.000252968 10 1 0.000164296 0.000221852 0.000349035 11 1 -0.000071219 -0.000198520 0.000126206 12 1 0.000121571 -0.000253845 0.000128808 13 1 -0.000330599 0.000393984 0.000180069 14 1 -0.000013508 -0.000189519 0.000636404 15 1 0.000368006 0.000328580 0.000244566 16 1 0.000170167 0.000341290 -0.000576187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110338 RMS 0.000653666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.68601 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184204 0.957606 -0.273045 2 6 0 1.381578 0.178897 0.419291 3 6 0 0.788253 -1.123305 -0.063981 4 6 0 -0.737774 -1.014313 -0.394662 5 6 0 -1.476196 0.004321 0.441696 6 6 0 -2.144708 1.017634 -0.067372 7 1 0 2.565254 1.875625 0.132575 8 1 0 1.100488 0.471000 1.415439 9 1 0 -1.443172 -0.134631 1.509047 10 1 0 -2.195978 1.183509 -1.127995 11 1 0 -2.665647 1.724159 0.550451 12 1 0 2.492868 0.713993 -1.273418 13 1 0 0.931062 -1.877531 0.704386 14 1 0 1.310569 -1.463558 -0.951072 15 1 0 -0.850081 -0.747892 -1.439315 16 1 0 -1.190079 -1.992805 -0.257449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315266 0.000000 3 C 2.514473 1.510402 0.000000 4 C 3.527210 2.564746 1.565244 0.000000 5 C 3.849433 2.863189 2.579725 1.510754 0.000000 6 C 4.334210 3.657186 3.631238 2.493068 1.316381 7 H 1.073539 2.088584 3.491410 4.420375 4.464376 8 H 2.064510 1.075476 2.197267 2.976883 2.793791 9 H 4.186489 3.043860 2.903644 2.212586 1.076865 10 H 4.468553 4.025201 3.919075 2.737619 2.091052 11 H 4.978634 4.334174 4.518296 3.479822 2.093911 12 H 1.074880 2.094410 2.782824 3.767797 4.381634 13 H 3.250190 2.124415 1.086112 2.176710 3.066801 14 H 2.661764 2.140232 1.084213 2.169590 3.443912 15 H 3.670939 3.048549 2.171777 1.083924 2.120389 16 H 4.482293 3.433320 2.169622 1.086671 2.135223 6 7 8 9 10 6 C 0.000000 7 H 4.791646 0.000000 8 H 3.609548 2.400886 0.000000 9 H 2.074841 4.690766 2.616440 0.000000 10 H 1.074738 4.973670 4.224147 3.042729 0.000000 11 H 1.073434 5.249751 4.062313 2.422488 1.824848 12 H 4.801443 1.825225 3.037716 4.894352 4.714538 13 H 4.293943 4.133247 2.459654 3.053223 4.744045 14 H 4.344672 3.728091 3.063825 3.924452 4.397060 15 H 2.583673 4.584560 3.666066 3.069314 2.374588 16 H 3.163887 5.405497 3.757072 2.576310 3.443639 11 12 13 14 15 11 H 0.000000 12 H 5.563920 0.000000 13 H 5.092365 3.614822 0.000000 14 H 5.312853 2.498692 1.748124 0.000000 15 H 3.656021 3.652387 3.007325 2.327868 0.000000 16 H 4.079929 4.682205 2.331878 2.648482 1.749918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7041581 2.2296481 1.8103273 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 219.1021970182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.686743109 A.U. after 11 cycles Convg = 0.1775D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.55D+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= 3.73D-01 9.91D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 8.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.72D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 7.75D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 0.000669770 -0.000934510 -0.001307181 2 6 -0.000280484 0.001023338 -0.000252109 3 6 -0.000175884 -0.000217046 0.002131338 4 6 0.000810671 0.001003619 -0.001918120 5 6 -0.000976322 -0.001361526 -0.000231910 6 6 -0.000118593 0.000005003 0.001333244 7 1 -0.000000277 -0.000054245 -0.000307428 8 1 -0.000094635 0.000261562 -0.000285473 9 1 -0.000242596 -0.000360090 -0.000275377 10 1 0.000167001 0.000223765 0.000370442 11 1 -0.000075181 -0.000207996 0.000123850 12 1 0.000121662 -0.000261873 0.000134396 13 1 -0.000327212 0.000391009 0.000173163 14 1 -0.000018407 -0.000173535 0.000627987 15 1 0.000360122 0.000322133 0.000244461 16 1 0.000180365 0.000340394 -0.000561282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131338 RMS 0.000664732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29083 NET REACTION COORDINATE UP TO THIS POINT = 15.97683 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189150 0.950992 -0.282002 2 6 0 1.379453 0.185785 0.417140 3 6 0 0.786245 -1.122761 -0.048753 4 6 0 -0.731358 -1.005902 -0.406890 5 6 0 -1.483027 -0.005556 0.439614 6 6 0 -2.145587 1.017528 -0.057572 7 1 0 2.567459 1.875913 0.110301 8 1 0 1.089022 0.496614 1.404869 9 1 0 -1.463851 -0.166486 1.504332 10 1 0 -2.182653 1.204989 -1.115191 11 1 0 -2.675648 1.710825 0.567454 12 1 0 2.506866 0.688840 -1.274853 13 1 0 0.908737 -1.861939 0.737599 14 1 0 1.320284 -1.485637 -0.919806 15 1 0 -0.822725 -0.715277 -1.447143 16 1 0 -1.186488 -1.986990 -0.300283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315276 0.000000 3 C 2.514557 1.510379 0.000000 4 C 3.517727 2.560208 1.563662 0.000000 5 C 3.862719 2.868956 2.576091 1.510716 0.000000 6 C 4.341053 3.652814 3.629952 2.493257 1.316389 7 H 1.073545 2.088550 3.491428 4.410730 4.478260 8 H 2.064528 1.075442 2.197059 2.975535 2.792728 9 H 4.217128 3.064386 2.896458 2.212224 1.076983 10 H 4.457733 4.009416 3.920468 2.737879 2.091008 11 H 4.996518 4.334996 4.515931 3.479973 2.093957 12 H 1.074904 2.094508 2.783119 3.756542 4.397821 13 H 3.254478 2.125427 1.086158 2.175446 3.042283 14 H 2.664373 2.141162 1.084256 2.168517 3.449234 15 H 3.633923 3.022755 2.170328 1.083946 2.121215 16 H 4.475154 3.437979 2.168371 1.086758 2.135758 6 7 8 9 10 6 C 0.000000 7 H 4.793517 0.000000 8 H 3.587865 2.400864 0.000000 9 H 2.075138 4.729289 2.639461 0.000000 10 H 1.074744 4.951316 4.190030 3.042946 0.000000 11 H 1.073444 5.265588 4.043305 2.422910 1.824886 12 H 4.820283 1.825230 3.037786 4.921590 4.720539 13 H 4.272297 4.137197 2.457748 3.015230 4.732396 14 H 4.361369 3.730494 3.063808 3.920206 4.421336 15 H 2.585244 4.542383 3.641075 3.069759 2.376345 16 H 3.163212 5.402103 3.775418 2.578333 3.441678 11 12 13 14 15 11 H 0.000000 12 H 5.594373 0.000000 13 H 5.063735 3.620836 0.000000 14 H 5.328864 2.502476 1.748704 0.000000 15 H 3.657581 3.617651 3.014281 2.337525 0.000000 16 H 4.079755 4.663766 2.341539 2.630412 1.750676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7267073 2.2251082 1.8104762 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 219.1419260867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.687273324 A.U. after 11 cycles Convg = 0.1746D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-05 8.59D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-10 2.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-15 7.24D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 0.000719595 -0.000993004 -0.001293443 2 6 -0.000249495 0.001039022 -0.000253245 3 6 -0.000211868 -0.000120345 0.002109287 4 6 0.000833055 0.001026822 -0.001848751 5 6 -0.001022774 -0.001387284 -0.000281479 6 6 -0.000141898 -0.000016905 0.001338042 7 1 0.000009517 -0.000064676 -0.000310692 8 1 -0.000087202 0.000258891 -0.000290580 9 1 -0.000249353 -0.000359995 -0.000298405 10 1 0.000166804 0.000220663 0.000390822 11 1 -0.000077416 -0.000214926 0.000117474 12 1 0.000119641 -0.000265279 0.000141524 13 1 -0.000318005 0.000384528 0.000160531 14 1 -0.000024565 -0.000153110 0.000611680 15 1 0.000345009 0.000309281 0.000243965 16 1 0.000188955 0.000336316 -0.000536730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109287 RMS 0.000665251 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= -0.0000367409 Current lowest Hessian eigenvalue = 0.0000348251 Pt116 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 16.26766 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.194515 0.943969 -0.290883 2 6 0 1.377528 0.192773 0.414978 3 6 0 0.784025 -1.121589 -0.033736 4 6 0 -0.724835 -0.997421 -0.418681 5 6 0 -1.490211 -0.015656 0.437141 6 6 0 -2.146647 1.017261 -0.047684 7 1 0 2.570579 1.875511 0.087681 8 1 0 1.077942 0.522325 1.393824 9 1 0 -1.485363 -0.198939 1.498521 10 1 0 -2.169111 1.226794 -1.101571 11 1 0 -2.686095 1.696913 0.584280 12 1 0 2.520977 0.663063 -1.275765 13 1 0 0.886404 -1.845723 0.769368 14 1 0 1.329126 -1.506140 -0.888533 15 1 0 -0.795784 -0.683468 -1.453751 16 1 0 -1.181693 -1.980585 -0.341978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315296 0.000000 3 C 2.514386 1.510343 0.000000 4 C 3.508266 2.555676 1.562134 0.000000 5 C 3.876610 2.875389 2.572346 1.510659 0.000000 6 C 4.348586 3.648787 3.628184 2.493618 1.316390 7 H 1.073549 2.088565 3.491293 4.401125 4.493179 8 H 2.064644 1.075404 2.196990 2.974022 2.792862 9 H 4.248495 3.086041 2.889502 2.211705 1.077100 10 H 4.447296 3.993466 3.921249 2.738504 2.090987 11 H 5.015295 4.336373 4.513051 3.480216 2.093963 12 H 1.074931 2.094579 2.782916 3.745276 4.414106 13 H 3.258477 2.126561 1.086199 2.174205 3.017916 14 H 2.666293 2.141913 1.084293 2.167559 3.453638 15 H 3.597596 2.997204 2.168914 1.083961 2.122186 16 H 4.467036 3.441814 2.167242 1.086837 2.136154 6 7 8 9 10 6 C 0.000000 7 H 4.796576 0.000000 8 H 3.566635 2.401060 0.000000 9 H 2.075377 4.769118 2.664905 0.000000 10 H 1.074750 4.929485 4.155314 3.043141 0.000000 11 H 1.073457 5.283099 4.025294 2.423190 1.824933 12 H 4.839457 1.825233 3.037904 4.948785 4.727056 13 H 4.250135 4.141103 2.456477 2.978060 4.719847 14 H 4.376709 3.732261 3.063807 3.915118 4.444320 15 H 2.587342 4.500754 3.615725 3.070212 2.378900 16 H 3.163041 5.397558 3.792561 2.579519 3.440822 11 12 13 14 15 11 H 0.000000 12 H 5.625141 0.000000 13 H 5.034607 3.626073 0.000000 14 H 5.343288 2.505175 1.749273 0.000000 15 H 3.659653 3.584093 3.020405 2.347658 0.000000 16 H 4.079849 4.644416 2.351660 2.613050 1.751421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7514546 2.2200226 1.8104103 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 219.1795202865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.687798101 A.U. after 10 cycles Convg = 0.9985D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 2.94D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.09D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 0.000767463 -0.001037070 -0.001254966 2 6 -0.000212082 0.001045402 -0.000254137 3 6 -0.000239463 -0.000021750 0.002047147 4 6 0.000831964 0.001025538 -0.001746940 5 6 -0.001058620 -0.001391009 -0.000324446 6 6 -0.000164600 -0.000038861 0.001321019 7 1 0.000020016 -0.000075394 -0.000308922 8 1 -0.000077663 0.000251841 -0.000294303 9 1 -0.000252612 -0.000352901 -0.000321447 10 1 0.000163814 0.000212420 0.000409857 11 1 -0.000077797 -0.000218951 0.000107339 12 1 0.000115851 -0.000263879 0.000149996 13 1 -0.000303263 0.000374514 0.000143502 14 1 -0.000031417 -0.000129508 0.000587844 15 1 0.000323208 0.000290938 0.000242186 16 1 0.000195201 0.000328669 -0.000503729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047147 RMS 0.000655820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 16.55848 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200383 0.936532 -0.299650 2 6 0 1.375814 0.199906 0.412774 3 6 0 0.781620 -1.119757 -0.018979 4 6 0 -0.718275 -0.988912 -0.429998 5 6 0 -1.497792 -0.025982 0.434281 6 6 0 -2.147904 1.016828 -0.037708 7 1 0 2.574740 1.874377 0.064788 8 1 0 1.067243 0.548176 1.382258 9 1 0 -1.507788 -0.231973 1.491569 10 1 0 -2.155341 1.248896 -1.087084 11 1 0 -2.697007 1.682431 0.600881 12 1 0 2.535309 0.636650 -1.276091 13 1 0 0.864227 -1.828907 0.799670 14 1 0 1.337115 -1.525016 -0.857402 15 1 0 -0.769465 -0.652570 -1.459192 16 1 0 -1.175760 -1.973700 -0.382375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315325 0.000000 3 C 2.513959 1.510295 0.000000 4 C 3.498984 2.551228 1.560686 0.000000 5 C 3.891219 2.882550 2.568561 1.510583 0.000000 6 C 4.356910 3.645118 3.625942 2.494137 1.316386 7 H 1.073551 2.088629 3.491008 4.391718 4.509258 8 H 2.064858 1.075363 2.197054 2.972371 2.794230 9 H 4.280701 3.108935 2.882934 2.211043 1.077214 10 H 4.437337 3.977312 3.921366 2.739472 2.090990 11 H 5.035052 4.338333 4.509693 3.480541 2.093931 12 H 1.074961 2.094622 2.782216 3.734185 4.430616 13 H 3.262127 2.127791 1.086234 2.173014 2.993857 14 H 2.667496 2.142476 1.084326 2.166728 3.457202 15 H 3.562271 2.972069 2.167565 1.083968 2.123279 16 H 4.458098 3.444903 2.166243 1.086908 2.136408 6 7 8 9 10 6 C 0.000000 7 H 4.800965 0.000000 8 H 3.545858 2.401475 0.000000 9 H 2.075558 4.810348 2.692836 0.000000 10 H 1.074757 4.908330 4.119917 3.043313 0.000000 11 H 1.073470 5.302411 4.008324 2.423326 1.824988 12 H 4.859075 1.825234 3.038069 4.976051 4.734212 13 H 4.227569 4.144903 2.455839 2.942003 4.706433 14 H 4.390698 3.733366 3.063826 3.909361 4.465937 15 H 2.589903 4.460009 3.590143 3.070670 2.382161 16 H 3.163402 5.392022 3.808524 2.579831 3.441122 11 12 13 14 15 11 H 0.000000 12 H 5.656307 0.000000 13 H 5.005137 3.630465 0.000000 14 H 5.356160 2.506744 1.749818 0.000000 15 H 3.662178 3.552062 3.025752 2.358176 0.000000 16 H 4.080230 4.624358 2.362148 2.596442 1.752140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7785409 2.2143094 1.8100436 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 219.2131816938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.688309622 A.U. after 10 cycles Convg = 0.9683D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 8.16D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 2.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 7.09D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 0.000812604 -0.001064923 -0.001193198 2 6 -0.000170097 0.001043341 -0.000256764 3 6 -0.000258092 0.000074734 0.001949084 4 6 0.000807358 0.001000466 -0.001617807 5 6 -0.001083314 -0.001373618 -0.000358069 6 6 -0.000185217 -0.000060090 0.001283582 7 1 0.000030815 -0.000085885 -0.000302084 8 1 -0.000066510 0.000240808 -0.000296801 9 1 -0.000252236 -0.000338912 -0.000343836 10 1 0.000158165 0.000199034 0.000427179 11 1 -0.000076251 -0.000219777 0.000093867 12 1 0.000110664 -0.000257629 0.000159663 13 1 -0.000283557 0.000361072 0.000123499 14 1 -0.000038426 -0.000104057 0.000557123 15 1 0.000295588 0.000268209 0.000238318 16 1 0.000198504 0.000317228 -0.000463756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949084 RMS 0.000637340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 16.84930 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206854 0.928680 -0.308252 2 6 0 1.374322 0.207232 0.410483 3 6 0 0.779052 -1.117235 -0.004541 4 6 0 -0.711758 -0.980427 -0.440801 5 6 0 -1.505814 -0.036536 0.431046 6 6 0 -2.149371 1.016218 -0.027643 7 1 0 2.580074 1.872469 0.041724 8 1 0 1.056904 0.574216 1.370107 9 1 0 -1.531204 -0.265556 1.483438 10 1 0 -2.141330 1.271245 -1.071681 11 1 0 -2.708398 1.667402 0.617197 12 1 0 2.550003 0.609601 -1.275748 13 1 0 0.842378 -1.811511 0.828489 14 1 0 1.344269 -1.542220 -0.826574 15 1 0 -0.743993 -0.622692 -1.463527 16 1 0 -1.168763 -1.966462 -0.421305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315363 0.000000 3 C 2.513291 1.510233 0.000000 4 C 3.490065 2.546948 1.559344 0.000000 5 C 3.906675 2.890506 2.564812 1.510488 0.000000 6 C 4.366131 3.641816 3.623233 2.494799 1.316379 7 H 1.073552 2.088740 3.490581 4.382693 4.526627 8 H 2.065169 1.075319 2.197241 2.970600 2.796851 9 H 4.313865 3.133184 2.876929 2.210255 1.077322 10 H 4.427966 3.960902 3.920747 2.740751 2.091019 11 H 5.055875 4.340902 4.505893 3.480938 2.093863 12 H 1.074993 2.094637 2.781043 3.723494 4.447504 13 H 3.265367 2.129087 1.086263 2.171897 2.970269 14 H 2.667969 2.142847 1.084353 2.166028 3.460009 15 H 3.528302 2.947532 2.166305 1.083966 2.124467 16 H 4.448531 3.447332 2.165378 1.086968 2.136521 6 7 8 9 10 6 C 0.000000 7 H 4.806831 0.000000 8 H 3.525517 2.402105 0.000000 9 H 2.075679 4.853070 2.723300 0.000000 10 H 1.074764 4.888025 4.083733 3.043459 0.000000 11 H 1.073485 5.323641 3.992421 2.423321 1.825052 12 H 4.879264 1.825233 3.038280 5.003524 4.742154 13 H 4.204708 4.148529 2.455822 2.907374 4.692179 14 H 4.403341 3.733799 3.063868 3.903123 4.486097 15 H 2.592851 4.420524 3.564450 3.071132 2.386021 16 H 3.164323 5.385682 3.823323 2.579242 3.442619 11 12 13 14 15 11 H 0.000000 12 H 5.687966 0.000000 13 H 4.975488 3.633948 0.000000 14 H 5.367518 2.507167 1.750328 0.000000 15 H 3.665083 3.521962 3.030379 2.368982 0.000000 16 H 4.080922 4.603846 2.372906 2.580611 1.752819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8081140 2.2078842 1.8092817 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 219.2409790461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.688800997 A.U. after 10 cycles Convg = 0.9189D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 8.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 2.90D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 7.13D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 0.000853984 -0.001075548 -0.001110311 2 6 -0.000125706 0.001033561 -0.000262881 3 6 -0.000267764 0.000165314 0.001820361 4 6 0.000760497 0.000953304 -0.001467231 5 6 -0.001096239 -0.001336539 -0.000380179 6 6 -0.000202440 -0.000079981 0.001227805 7 1 0.000041464 -0.000095573 -0.000290326 8 1 -0.000054277 0.000226296 -0.000298361 9 1 -0.000248097 -0.000318333 -0.000364828 10 1 0.000150003 0.000180659 0.000442337 11 1 -0.000072799 -0.000217210 0.000077666 12 1 0.000104455 -0.000246664 0.000170405 13 1 -0.000259712 0.000344465 0.000101909 14 1 -0.000045089 -0.000078041 0.000520426 15 1 0.000263304 0.000242305 0.000231693 16 1 0.000198417 0.000301984 -0.000418488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820361 RMS 0.000611001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 17.14011 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214041 0.920423 -0.316626 2 6 0 1.373058 0.214799 0.408043 3 6 0 0.776346 -1.113993 0.009512 4 6 0 -0.705374 -0.972025 -0.451042 5 6 0 -1.514322 -0.047319 0.427455 6 6 0 -2.151059 1.015421 -0.017492 7 1 0 2.586714 1.869755 0.018624 8 1 0 1.046880 0.600500 1.357280 9 1 0 -1.555677 -0.299637 1.474100 10 1 0 -2.127070 1.293766 -1.055318 11 1 0 -2.720269 1.651865 0.633157 12 1 0 2.565237 0.581929 -1.274628 13 1 0 0.821035 -1.793549 0.855811 14 1 0 1.350596 -1.557717 -0.796225 15 1 0 -0.719609 -0.593960 -1.466828 16 1 0 -1.160792 -1.959012 -0.458583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315409 0.000000 3 C 2.512405 1.510159 0.000000 4 C 3.481724 2.542922 1.558126 0.000000 5 C 3.923120 2.899318 2.561177 1.510376 0.000000 6 C 4.376369 3.638884 3.620060 2.495579 1.316370 7 H 1.073551 2.088897 3.490024 4.374259 4.545417 8 H 2.065569 1.075271 2.197533 2.968713 2.800714 9 H 4.348105 3.158894 2.871676 2.209365 1.077423 10 H 4.419309 3.944172 3.919310 2.742294 2.091073 11 H 5.077845 4.344095 4.501690 3.481392 2.093764 12 H 1.075028 2.094626 2.779442 3.713484 4.464958 13 H 3.268136 2.130419 1.086285 2.170874 2.947321 14 H 2.667720 2.143030 1.084374 2.165456 3.462145 15 H 3.496086 2.923780 2.165155 1.083954 2.125722 16 H 4.438558 3.449187 2.164642 1.087018 2.136496 6 7 8 9 10 6 C 0.000000 7 H 4.814321 0.000000 8 H 3.505563 2.402935 0.000000 9 H 2.075742 4.897354 2.756301 0.000000 10 H 1.074772 4.868765 4.046629 3.043580 0.000000 11 H 1.073501 5.346887 3.977580 2.423184 1.825121 12 H 4.900180 1.825229 3.038535 5.031362 4.751059 13 H 4.181664 4.151903 2.456409 2.874511 4.677099 14 H 4.414641 3.733569 3.063940 3.896609 4.504692 15 H 2.596100 4.382720 3.538758 3.071595 2.390355 16 H 3.165824 5.378754 3.836962 2.577737 3.445338 11 12 13 14 15 11 H 0.000000 12 H 5.720226 0.000000 13 H 4.945835 3.636469 0.000000 14 H 5.377406 2.506454 1.750793 0.000000 15 H 3.668284 3.494262 3.034345 2.379976 0.000000 16 H 4.081948 4.583187 2.383831 2.565562 1.753445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8403311 2.2006623 1.8080224 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 219.2608849306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after 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) = -231.689266457 A.U. after 10 cycles Convg = 0.8318D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 1.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 7.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 2.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 7.20D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 0.000890160 -0.001068923 -0.001009126 2 6 -0.000081232 0.001016822 -0.000273829 3 6 -0.000269058 0.000246677 0.001667121 4 6 0.000693903 0.000886697 -0.001301646 5 6 -0.001096609 -0.001281629 -0.000389380 6 6 -0.000215258 -0.000098107 0.001156394 7 1 0.000051486 -0.000103914 -0.000274041 8 1 -0.000041504 0.000208831 -0.000299436 9 1 -0.000240064 -0.000291671 -0.000383565 10 1 0.000139463 0.000157647 0.000454760 11 1 -0.000067544 -0.000211167 0.000059535 12 1 0.000097529 -0.000231290 0.000182200 13 1 -0.000232765 0.000325060 0.000080059 14 1 -0.000050944 -0.000052666 0.000478900 15 1 0.000227759 0.000214512 0.000221810 16 1 0.000194677 0.000283121 -0.000369758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667121 RMS 0.000578243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 17.43092 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08647 -17.43092 2 -0.08600 -17.14011 3 -0.08551 -16.84930 4 -0.08500 -16.55848 5 -0.08447 -16.26766 6 -0.08394 -15.97683 7 -0.08342 -15.68601 8 -0.08290 -15.39518 9 -0.08241 -15.10435 10 -0.08194 -14.81353 11 -0.08152 -14.52270 12 -0.08114 -14.23188 13 -0.08082 -13.94107 14 -0.08057 -13.65027 15 -0.08037 -13.35954 16 -0.08025 -13.06948 17 -0.08018 -12.78917 18 -0.08013 -12.50331 19 -0.08005 -12.21261 20 -0.07996 -11.92175 21 -0.07984 -11.63089 22 -0.07969 -11.34004 23 -0.07952 -11.04918 24 -0.07933 -10.75833 25 -0.07910 -10.46749 26 -0.07885 -10.17664 27 -0.07857 -9.88580 28 -0.07825 -9.59496 29 -0.07791 -9.30412 30 -0.07753 -9.01327 31 -0.07712 -8.72243 32 -0.07667 -8.43158 33 -0.07619 -8.14073 34 -0.07567 -7.84990 35 -0.07511 -7.55908 36 -0.07450 -7.26827 37 -0.07384 -6.97749 38 -0.07311 -6.68671 39 -0.07230 -6.39593 40 -0.07140 -6.10514 41 -0.07038 -5.81433 42 -0.06922 -5.52350 43 -0.06790 -5.23267 44 -0.06641 -4.94184 45 -0.06471 -4.65102 46 -0.06277 -4.36023 47 -0.06056 -4.06950 48 -0.05804 -3.77888 49 -0.05514 -3.48840 50 -0.05176 -3.19798 51 -0.04782 -2.90748 52 -0.04326 -2.61686 53 -0.03811 -2.32615 54 -0.03246 -2.03540 55 -0.02647 -1.74464 56 -0.02032 -1.45388 57 -0.01430 -1.16313 58 -0.00875 -0.87237 59 -0.00415 -0.58159 60 -0.00106 -0.29082 61 0.00000 0.00000 62 -0.00116 0.29080 63 -0.00431 0.58156 64 -0.00896 0.87233 65 -0.01455 1.16309 66 -0.02058 1.45384 67 -0.02673 1.74460 68 -0.03271 2.03536 69 -0.03834 2.32611 70 -0.04346 2.61682 71 -0.04800 2.90744 72 -0.05192 3.19793 73 -0.05527 3.48835 74 -0.05816 3.77883 75 -0.06066 4.06946 76 -0.06286 4.36020 77 -0.06478 4.65099 78 -0.06648 4.94180 79 -0.06796 5.23264 80 -0.06927 5.52347 81 -0.07042 5.81429 82 -0.07144 6.10510 83 -0.07234 6.39589 84 -0.07314 6.68667 85 -0.07387 6.97745 86 -0.07453 7.26824 87 -0.07513 7.55904 88 -0.07569 7.84986 89 -0.07621 8.14070 90 -0.07669 8.43154 91 -0.07714 8.72239 92 -0.07755 9.01324 93 -0.07792 9.30408 94 -0.07827 9.59493 95 -0.07858 9.88577 96 -0.07886 10.17661 97 -0.07911 10.46745 98 -0.07934 10.75830 99 -0.07953 11.04915 100 -0.07970 11.34000 101 -0.07984 11.63086 102 -0.07996 11.92172 103 -0.08006 12.21257 104 -0.08013 12.50323 105 -0.08019 12.78806 106 -0.08025 13.06971 107 -0.08038 13.35988 108 -0.08058 13.65062 109 -0.08084 13.94142 110 -0.08117 14.23223 111 -0.08155 14.52305 112 -0.08197 14.81388 113 -0.08244 15.10470 114 -0.08293 15.39553 115 -0.08345 15.68636 116 -0.08398 15.97718 117 -0.08451 16.26801 118 -0.08503 16.55883 119 -0.08554 16.84965 120 -0.08603 17.14046 121 -0.08650 17.43127 -------------------------------------------------------------------------- Total number of points: 120 Total number of gradient calculations: 121 Total number of Hessian calculations: 121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214041 0.920423 -0.316626 2 6 0 1.373058 0.214799 0.408043 3 6 0 0.776346 -1.113993 0.009512 4 6 0 -0.705374 -0.972025 -0.451042 5 6 0 -1.514322 -0.047319 0.427455 6 6 0 -2.151059 1.015421 -0.017492 7 1 0 2.586714 1.869755 0.018624 8 1 0 1.046880 0.600500 1.357280 9 1 0 -1.555677 -0.299637 1.474100 10 1 0 -2.127070 1.293766 -1.055318 11 1 0 -2.720269 1.651865 0.633157 12 1 0 2.565237 0.581929 -1.274628 13 1 0 0.821035 -1.793549 0.855811 14 1 0 1.350596 -1.557717 -0.796225 15 1 0 -0.719609 -0.593960 -1.466828 16 1 0 -1.160792 -1.959012 -0.458583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315409 0.000000 3 C 2.512405 1.510159 0.000000 4 C 3.481724 2.542922 1.558126 0.000000 5 C 3.923120 2.899318 2.561177 1.510376 0.000000 6 C 4.376369 3.638884 3.620060 2.495579 1.316370 7 H 1.073551 2.088897 3.490024 4.374259 4.545417 8 H 2.065569 1.075271 2.197533 2.968713 2.800714 9 H 4.348105 3.158894 2.871676 2.209365 1.077423 10 H 4.419309 3.944172 3.919310 2.742294 2.091073 11 H 5.077845 4.344095 4.501690 3.481392 2.093764 12 H 1.075028 2.094626 2.779442 3.713484 4.464958 13 H 3.268136 2.130419 1.086285 2.170874 2.947321 14 H 2.667720 2.143030 1.084374 2.165456 3.462145 15 H 3.496086 2.923780 2.165155 1.083954 2.125722 16 H 4.438558 3.449187 2.164642 1.087018 2.136496 6 7 8 9 10 6 C 0.000000 7 H 4.814321 0.000000 8 H 3.505563 2.402935 0.000000 9 H 2.075742 4.897354 2.756301 0.000000 10 H 1.074772 4.868765 4.046629 3.043580 0.000000 11 H 1.073501 5.346887 3.977580 2.423184 1.825121 12 H 4.900180 1.825229 3.038535 5.031362 4.751059 13 H 4.181664 4.151903 2.456409 2.874511 4.677099 14 H 4.414641 3.733569 3.063940 3.896609 4.504692 15 H 2.596100 4.382720 3.538758 3.071595 2.390355 16 H 3.165824 5.378754 3.836962 2.577737 3.445338 11 12 13 14 15 11 H 0.000000 12 H 5.720226 0.000000 13 H 4.945835 3.636469 0.000000 14 H 5.377406 2.506454 1.750793 0.000000 15 H 3.668284 3.494262 3.034345 2.379976 0.000000 16 H 4.081948 4.583187 2.383831 2.565562 1.753445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8403311 2.2006623 1.8080224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17159 -11.16877 -11.16847 -11.16817 -11.15636 Alpha occ. eigenvalues -- -11.15341 -1.09846 -1.04777 -0.97579 -0.86575 Alpha occ. eigenvalues -- -0.77163 -0.73803 -0.65764 -0.62905 -0.60543 Alpha occ. eigenvalues -- -0.58874 -0.55769 -0.52268 -0.49818 -0.47941 Alpha occ. eigenvalues -- -0.46009 -0.36142 -0.35693 Alpha virt. eigenvalues -- 0.18429 0.20092 0.28049 0.28947 0.31069 Alpha virt. eigenvalues -- 0.31898 0.32998 0.34334 0.36439 0.37439 Alpha virt. eigenvalues -- 0.39328 0.40541 0.45010 0.48541 0.54322 Alpha virt. eigenvalues -- 0.59885 0.60935 0.84257 0.91424 0.93900 Alpha virt. eigenvalues -- 0.94930 0.96355 1.01575 1.03111 1.04375 Alpha virt. eigenvalues -- 1.09071 1.09635 1.11401 1.12244 1.14096 Alpha virt. eigenvalues -- 1.19070 1.19553 1.28938 1.31022 1.34699 Alpha virt. eigenvalues -- 1.34935 1.38516 1.40165 1.41213 1.41798 Alpha virt. eigenvalues -- 1.43883 1.45796 1.60929 1.62559 1.70089 Alpha virt. eigenvalues -- 1.74453 1.76841 1.97666 2.19150 2.25929 Alpha virt. eigenvalues -- 2.54028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195845 0.544262 -0.078997 0.001350 -0.000372 -0.000057 2 C 0.544262 5.275654 0.268296 -0.086024 -0.009248 0.000851 3 C -0.078997 0.268296 5.453836 0.243565 -0.078627 0.000646 4 C 0.001350 -0.086024 0.243565 5.439499 0.272398 -0.080834 5 C -0.000372 -0.009248 -0.078627 0.272398 5.284947 0.547121 6 C -0.000057 0.000851 0.000646 -0.080834 0.547121 5.186691 7 H 0.396978 -0.051175 0.002545 -0.000065 0.000000 0.000001 8 H -0.041581 0.399687 -0.040238 -0.000495 0.002217 0.000246 9 H -0.000001 -0.000139 0.000343 -0.040030 0.398046 -0.040421 10 H 0.000003 0.000033 0.000024 -0.001929 -0.054722 0.400135 11 H 0.000004 0.000023 -0.000073 0.002699 -0.051389 0.395620 12 H 0.399801 -0.055039 -0.001810 0.000015 0.000005 -0.000004 13 H 0.001856 -0.048365 0.386709 -0.046780 0.000476 0.000006 14 H 0.000762 -0.047465 0.392693 -0.038608 0.003425 -0.000053 15 H 0.000956 0.000837 -0.041855 0.391638 -0.052262 0.001578 16 H -0.000040 0.004136 -0.045438 0.384570 -0.048871 0.000659 7 8 9 10 11 12 1 C 0.396978 -0.041581 -0.000001 0.000003 0.000004 0.399801 2 C -0.051175 0.399687 -0.000139 0.000033 0.000023 -0.055039 3 C 0.002545 -0.040238 0.000343 0.000024 -0.000073 -0.001810 4 C -0.000065 -0.000495 -0.040030 -0.001929 0.002699 0.000015 5 C 0.000000 0.002217 0.398046 -0.054722 -0.051389 0.000005 6 C 0.000001 0.000246 -0.040421 0.400135 0.395620 -0.000004 7 H 0.466941 -0.002220 0.000000 0.000000 0.000000 -0.021938 8 H -0.002220 0.454469 0.000255 0.000002 0.000008 0.002334 9 H 0.000000 0.000255 0.461782 0.002285 -0.001996 0.000000 10 H 0.000000 0.000002 0.002285 0.466615 -0.021602 0.000000 11 H 0.000000 0.000008 -0.001996 -0.021602 0.468313 0.000000 12 H -0.021938 0.002334 0.000000 0.000000 0.000000 0.473708 13 H -0.000061 -0.001118 0.000975 0.000001 0.000002 0.000037 14 H 0.000034 0.002138 -0.000021 -0.000001 0.000001 0.002085 15 H -0.000005 0.000037 0.002270 0.002470 0.000081 0.000052 16 H 0.000001 -0.000014 -0.000251 0.000086 -0.000064 -0.000001 13 14 15 16 1 C 0.001856 0.000762 0.000956 -0.000040 2 C -0.048365 -0.047465 0.000837 0.004136 3 C 0.386709 0.392693 -0.041855 -0.045438 4 C -0.046780 -0.038608 0.391638 0.384570 5 C 0.000476 0.003425 -0.052262 -0.048871 6 C 0.000006 -0.000053 0.001578 0.000659 7 H -0.000061 0.000034 -0.000005 0.000001 8 H -0.001118 0.002138 0.000037 -0.000014 9 H 0.000975 -0.000021 0.002270 -0.000251 10 H 0.000001 -0.000001 0.002470 0.000086 11 H 0.000002 0.000001 0.000081 -0.000064 12 H 0.000037 0.002085 0.000052 -0.000001 13 H 0.513456 -0.023401 0.002979 -0.002284 14 H -0.023401 0.489882 -0.002924 -0.000259 15 H 0.002979 -0.002924 0.496154 -0.022624 16 H -0.002284 -0.000259 -0.022624 0.509096 Mulliken atomic charges: 1 1 C -0.420770 2 C -0.196324 3 C -0.461618 4 C -0.440970 5 C -0.213145 6 C -0.412187 7 H 0.208965 8 H 0.224273 9 H 0.216902 10 H 0.206601 11 H 0.208373 12 H 0.200755 13 H 0.215514 14 H 0.221713 15 H 0.220618 16 H 0.221298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011050 2 C 0.027949 3 C -0.024391 4 C 0.000946 5 C 0.003758 6 C 0.002788 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131696 2 C 0.014047 3 C 0.103968 4 C 0.097366 5 C 0.011334 6 C -0.130492 7 H 0.031287 8 H 0.016340 9 H 0.015708 10 H 0.037715 11 H 0.032822 12 H 0.033021 13 H -0.029506 14 H -0.033580 15 H -0.023384 16 H -0.044950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067389 2 C 0.030387 3 C 0.040883 4 C 0.029032 5 C 0.027042 6 C -0.059955 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 729.1714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1032 Y= -0.3138 Z= 0.0470 Tot= 0.3336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5528 YY= -38.0668 ZZ= -36.9445 XY= -0.3042 XZ= -1.4003 YZ= 0.1860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6981 YY= 0.7879 ZZ= 1.9102 XY= -0.3042 XZ= -1.4003 YZ= 0.1860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6135 YYY= 0.0132 ZZZ= 1.1327 XYY= -0.2438 XXY= 7.2988 XXZ= -2.6064 XZZ= -0.9092 YZZ= 0.3644 YYZ= 1.1241 XYZ= 0.8958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.6832 YYYY= -245.0248 ZZZZ= -98.4682 XXXY= -3.0015 XXXZ= -4.3775 YYYX= 4.2206 YYYZ= -3.1590 ZZZX= 8.6520 ZZZY= -5.7031 XXYY= -136.1189 XXZZ= -120.6974 YYZZ= -57.7810 XXYZ= 0.4155 YYXZ= 4.5094 ZZXY= -2.3122 N-N= 2.192608849306D+02 E-N=-9.767718694022D+02 KE= 2.312744423395D+02 Exact polarizability: 57.103 -1.846 60.529 -7.559 -4.082 50.943 Approx polarizability: 42.000 -1.309 51.811 -6.608 -5.571 47.492 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890160 -0.001068923 -0.001009126 2 6 -0.000081232 0.001016822 -0.000273829 3 6 -0.000269058 0.000246677 0.001667121 4 6 0.000693903 0.000886697 -0.001301646 5 6 -0.001096609 -0.001281629 -0.000389380 6 6 -0.000215258 -0.000098107 0.001156394 7 1 0.000051486 -0.000103914 -0.000274041 8 1 -0.000041504 0.000208831 -0.000299436 9 1 -0.000240064 -0.000291671 -0.000383565 10 1 0.000139463 0.000157647 0.000454760 11 1 -0.000067544 -0.000211167 0.000059535 12 1 0.000097529 -0.000231290 0.000182200 13 1 -0.000232765 0.000325060 0.000080059 14 1 -0.000050944 -0.000052666 0.000478900 15 1 0.000227759 0.000214512 0.000221810 16 1 0.000194677 0.000283121 -0.000369758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667121 RMS 0.000578243 This type of calculation cannot be archived. OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 25 minutes 44.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 18:06:47 2012.