Entering Link 1 = C:\G09W\l1.exe PID= 1544. 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 16-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\hl1910\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\boatbot hdirection.chk ------------------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/3-21g scrf=check geom=connectivity ------------------------------------------------------------------- 1/10=4,14=-1,18=10,38=1,40=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ----------- boat IRC100 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0696 1.2064 -0.17859 C -1.38966 0.0003 0.41393 C -1.07002 -1.20612 -0.17815 C 1.06955 -1.20639 -0.17857 C 1.38968 -0.00031 0.41393 C 1.07006 1.2061 -0.17818 H -1.2757 2.12398 0.33998 H -1.56675 0.00052 1.47566 H 1.56682 -0.0005 1.47564 H 1.09645 1.28102 -1.24951 H 1.27631 2.12338 0.34086 H -1.09566 1.28081 -1.24997 H -1.27649 -2.12341 0.34075 H -1.09629 -1.28097 -1.24949 H 1.09548 -1.28068 -1.24995 H 1.27586 -2.12401 0.33981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069604 1.206402 -0.178587 2 6 0 -1.389661 0.000299 0.413932 3 6 0 -1.070018 -1.206120 -0.178155 4 6 0 1.069545 -1.206394 -0.178568 5 6 0 1.389676 -0.000312 0.413928 6 6 0 1.070058 1.206104 -0.178179 7 1 0 -1.275704 2.123976 0.339979 8 1 0 -1.566749 0.000519 1.475655 9 1 0 1.566817 -0.000502 1.475637 10 1 0 1.096447 1.281015 -1.249507 11 1 0 1.276307 2.123381 0.340861 12 1 0 -1.095662 1.280812 -1.249968 13 1 0 -1.276486 -2.123409 0.340755 14 1 0 -1.096286 -1.280968 -1.249493 15 1 0 1.095476 -1.280683 -1.249954 16 1 0 1.275865 -2.124014 0.339806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 C 2.412522 1.381371 0.000000 4 C 3.224522 2.802652 2.139564 0.000000 5 C 2.802729 2.779337 2.802611 1.381364 0.000000 6 C 2.139662 2.802639 3.224710 2.412498 1.381371 7 H 1.073932 2.128018 3.376435 4.106148 3.409153 8 H 2.106615 1.076390 2.106610 3.338134 3.141292 9 H 3.338231 3.141335 3.337880 2.106620 1.076385 10 H 2.417481 3.253921 3.468027 2.708291 2.120094 11 H 2.571764 3.408842 4.106117 3.376382 2.127972 12 H 1.074278 2.120074 2.708186 3.467306 3.253726 13 H 3.376413 2.127980 1.073926 2.571862 3.409005 14 H 2.708240 2.120070 1.074271 2.417285 3.253775 15 H 3.467130 3.253512 2.417370 1.074272 2.120001 16 H 4.106291 3.409286 2.571766 1.073921 2.128040 6 7 8 9 10 6 C 0.000000 7 H 2.571688 0.000000 8 H 3.337867 2.425601 0.000000 9 H 2.106602 3.725997 3.133566 0.000000 10 H 1.074268 2.977273 4.019800 3.047941 0.000000 11 H 1.073935 2.552011 3.725221 2.425488 1.808646 12 H 2.417572 1.808666 3.047966 4.019886 2.192109 13 H 4.106242 4.247386 2.425556 3.725462 4.444081 14 H 3.467894 3.761949 3.047947 4.019707 3.372216 15 H 2.708036 4.443207 4.019685 3.047929 2.561699 16 H 3.376441 4.955393 3.726157 2.425710 3.761958 11 12 13 14 15 11 H 0.000000 12 H 2.977733 0.000000 13 H 4.954995 3.761890 0.000000 14 H 4.443874 2.561780 1.808609 0.000000 15 H 3.761788 3.370807 2.977708 2.191762 0.000000 16 H 4.247395 4.443462 2.552351 2.977196 1.808613 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): 4.5356472 3.7595782 2.3807611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497176644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 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) = -231.602802390 A.U. after 11 cycles Convg = 0.6904D-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= 9.78D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03912 -0.94471 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72503 -0.66476 -0.62740 -0.61207 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52291 -0.50440 -0.48526 Alpha occ. eigenvalues -- -0.47662 -0.31354 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17077 0.26438 0.28738 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34074 0.35699 0.37640 0.38691 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43033 0.48102 0.53552 Alpha virt. eigenvalues -- 0.59320 0.63307 0.84112 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00491 1.01010 1.07042 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25695 1.25784 1.31753 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36832 1.37295 1.37360 1.40832 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47395 1.61232 1.78610 Alpha virt. eigenvalues -- 1.84858 1.86681 1.97401 2.11083 2.63480 Alpha virt. eigenvalues -- 2.69610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342329 0.439223 -0.105883 -0.020029 -0.033022 0.081125 2 C 0.439223 5.282108 0.439186 -0.033027 -0.086098 -0.033025 3 C -0.105883 0.439186 5.342375 0.081163 -0.033028 -0.020029 4 C -0.020029 -0.033027 0.081163 5.342352 0.439185 -0.105890 5 C -0.033022 -0.086098 -0.033028 0.439185 5.282118 0.439226 6 C 0.081125 -0.033025 -0.020029 -0.105890 0.439226 5.342349 7 H 0.392465 -0.044245 0.003250 0.000121 0.000418 -0.009505 8 H -0.043470 0.407776 -0.043472 0.000475 -0.000293 0.000475 9 H 0.000476 -0.000293 0.000474 -0.043469 0.407776 -0.043470 10 H -0.016296 -0.000076 0.000332 0.000908 -0.054291 0.395201 11 H -0.009501 0.000418 0.000121 0.003251 -0.044253 0.392468 12 H 0.395202 -0.054299 0.000909 0.000333 -0.000075 -0.016297 13 H 0.003251 -0.044247 0.392469 -0.009501 0.000417 0.000121 14 H 0.000908 -0.054296 0.395199 -0.016310 -0.000075 0.000333 15 H 0.000334 -0.000075 -0.016311 0.395203 -0.054312 0.000910 16 H 0.000121 0.000417 -0.009506 0.392466 -0.044235 0.003250 7 8 9 10 11 12 1 C 0.392465 -0.043470 0.000476 -0.016296 -0.009501 0.395202 2 C -0.044245 0.407776 -0.000293 -0.000076 0.000418 -0.054299 3 C 0.003250 -0.043472 0.000474 0.000332 0.000121 0.000909 4 C 0.000121 0.000475 -0.043469 0.000908 0.003251 0.000333 5 C 0.000418 -0.000293 0.407776 -0.054291 -0.044253 -0.000075 6 C -0.009505 0.000475 -0.043470 0.395201 0.392468 -0.016297 7 H 0.468338 -0.002371 -0.000007 0.000226 -0.000082 -0.023474 8 H -0.002371 0.469738 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469736 0.002373 -0.002372 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477395 -0.023476 -0.001578 11 H -0.000082 -0.000007 -0.002372 -0.023476 0.468356 0.000227 12 H -0.023474 0.002373 -0.000006 -0.001578 0.000227 0.477409 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000908 0.000334 0.000121 2 C -0.044247 -0.054296 -0.000075 0.000417 3 C 0.392469 0.395199 -0.016311 -0.009506 4 C -0.009501 -0.016310 0.395203 0.392466 5 C 0.000417 -0.000075 -0.054312 -0.044235 6 C 0.000121 0.000333 0.000910 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468352 -0.023478 0.000227 -0.000082 14 H -0.023478 0.477417 -0.001579 0.000226 15 H 0.000227 -0.001579 0.477439 -0.023476 16 H -0.000082 0.000226 -0.023476 0.468332 Mulliken atomic charges: 1 1 C -0.427233 2 C -0.219446 3 C -0.427249 4 C -0.427231 5 C -0.219457 6 C -0.427240 7 H 0.214958 8 H 0.208751 9 H 0.208752 10 H 0.217646 11 H 0.214944 12 H 0.217632 13 H 0.214943 14 H 0.217644 15 H 0.217630 16 H 0.214957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010695 3 C 0.005338 4 C 0.005356 5 C -0.010706 6 C 0.005349 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064400 2 C -0.168953 3 C 0.064356 4 C 0.064439 5 C -0.168965 6 C 0.064343 7 H 0.004948 8 H 0.022914 9 H 0.022916 10 H 0.003723 11 H 0.004920 12 H 0.003709 13 H 0.004909 14 H 0.003714 15 H 0.003693 16 H 0.004933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.146039 3 C 0.072979 4 C 0.073066 5 C -0.146049 6 C 0.072987 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): = 587.6974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8249 YY= -35.7174 ZZ= -36.1417 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9302 YY= 3.1773 ZZ= 2.7529 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0003 ZZZ= -1.4125 XYY= 0.0000 XXY= -0.0016 XXZ= 2.2473 XZZ= 0.0000 YZZ= 0.0010 YYZ= 1.4210 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0802 YYYY= -307.7398 ZZZZ= -89.1427 XXXY= 0.0083 XXXZ= 0.0005 YYYX= -0.0024 YYYZ= 0.0012 ZZZX= 0.0001 ZZZY= -0.0004 XXYY= -116.4537 XXZZ= -75.9854 YYZZ= -68.2215 XXYZ= -0.0017 YYXZ= 0.0000 ZZXY= 0.0036 N-N= 2.288497176644D+02 E-N=-9.960460184022D+02 KE= 2.312147959970D+02 Exact polarizability: 63.729 0.003 74.221 0.000 -0.001 50.336 Approx polarizability: 59.548 0.003 74.137 0.000 -0.001 47.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017369 0.000077543 0.000004632 2 6 -0.000023367 0.000023676 0.000016594 3 6 -0.000012286 -0.000099725 -0.000022293 4 6 0.000013951 -0.000094709 -0.000024985 5 6 0.000023746 0.000013082 0.000022648 6 6 0.000018310 0.000095593 0.000001436 7 1 -0.000001346 0.000015627 -0.000017199 8 1 -0.000006696 0.000001042 -0.000018857 9 1 0.000005344 -0.000003164 -0.000014934 10 1 0.000004986 -0.000005301 0.000019681 11 1 0.000002966 0.000016685 -0.000020860 12 1 -0.000009076 -0.000001673 0.000026078 13 1 0.000008487 -0.000022171 -0.000009344 14 1 -0.000017883 0.000005394 0.000020720 15 1 0.000017932 -0.000001637 0.000019527 16 1 -0.000007699 -0.000020263 -0.000002843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099725 RMS 0.000030471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2908 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090580 1.203235 -0.185237 2 6 0 -1.389659 0.006857 0.405635 3 6 0 -1.049041 -1.209294 -0.188100 4 6 0 1.048568 -1.209561 -0.188507 5 6 0 1.389677 0.006246 0.405635 6 6 0 1.091035 1.202930 -0.184823 7 1 0 -1.276672 2.124609 0.333426 8 1 0 -1.566749 0.003358 1.467358 9 1 0 1.566804 0.002337 1.467346 10 1 0 1.082155 1.277699 -1.256257 11 1 0 1.277290 2.124013 0.334304 12 1 0 -1.081389 1.277496 -1.256713 13 1 0 -1.275503 -2.122776 0.330717 14 1 0 -1.110573 -1.284279 -1.259337 15 1 0 1.109748 -1.283996 -1.259803 16 1 0 1.274898 -2.123381 0.329764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367442 0.000000 3 C 2.412888 1.395552 0.000000 4 C 3.224524 2.788840 2.097609 0.000000 5 C 2.816663 2.779336 2.788799 1.395545 0.000000 6 C 2.181615 2.816571 3.224711 2.412868 1.367436 7 H 1.073579 2.121992 3.382117 4.098273 3.406184 8 H 2.097025 1.076397 2.116386 3.324597 3.141292 9 H 3.351847 3.141326 3.324334 2.116392 1.076392 10 H 2.423511 3.238331 3.445009 2.706970 2.114958 11 H 2.593177 3.405885 4.098251 3.382065 2.121946 12 H 1.074085 2.114936 2.706862 3.444304 3.238154 13 H 3.370869 2.134006 1.074665 2.550463 3.411969 14 H 2.709579 2.125336 1.075620 2.411255 3.269379 15 H 3.490337 3.269101 2.411327 1.075620 2.125268 16 H 4.114254 3.412262 2.550378 1.074661 2.134066 6 7 8 9 10 6 C 0.000000 7 H 2.593089 0.000000 8 H 3.351491 2.422736 0.000000 9 H 2.097008 3.724939 3.133553 0.000000 10 H 1.074076 2.967897 4.007333 3.046219 0.000000 11 H 1.073581 2.553963 3.724184 2.422624 1.812239 12 H 2.423620 1.812258 3.046238 4.007425 2.163544 13 H 4.114196 4.247386 2.428420 3.726492 4.431735 14 H 3.491113 3.766298 3.049750 4.032187 3.372210 15 H 2.709379 4.455554 4.032161 3.049736 2.561846 16 H 3.370898 4.955395 3.727210 2.428575 3.757653 11 12 13 14 15 11 H 0.000000 12 H 2.968382 0.000000 13 H 4.954996 3.757587 0.000000 14 H 4.456236 2.561943 1.805146 0.000000 15 H 3.766134 3.370805 2.987094 2.220322 0.000000 16 H 4.247397 4.431135 2.550401 2.986605 1.805150 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): 4.5355770 3.7589825 2.3804905 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8467308734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603911269 A.U. after 11 cycles Convg = 0.4490D-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= 9.76D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.66D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.45D-08. Inverted reduced A of dimension 319 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 -0.011949038 -0.001066814 0.000252255 2 6 0.000074391 0.003573644 0.000582289 3 6 0.012677241 -0.002378615 -0.001577079 4 6 -0.012676079 -0.002369639 -0.001575782 5 6 -0.000072717 0.003562420 0.000591012 6 6 0.011950085 -0.001052518 0.000252067 7 1 -0.000118469 -0.000052820 0.000020030 8 1 -0.000108924 0.000138935 -0.000031632 9 1 0.000106938 0.000134715 -0.000027417 10 1 -0.000635631 -0.000191773 0.000514801 11 1 0.000120788 -0.000051622 0.000016278 12 1 0.000630455 -0.000187949 0.000520887 13 1 0.000058083 0.000109592 -0.000131490 14 1 -0.000700218 -0.000135976 0.000360412 15 1 0.000699623 -0.000143252 0.000358593 16 1 -0.000056529 0.000111672 -0.000125225 ------------------------------------------------------------------- Cartesian Forces: Max 0.012677241 RMS 0.003692913 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 0.29073 # 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 -1.110874 1.200927 -0.184025 2 6 0 -1.389371 0.013023 0.406227 3 6 0 -1.027192 -1.212942 -0.190046 4 6 0 1.026721 -1.213206 -0.190438 5 6 0 1.389388 0.012411 0.406233 6 6 0 1.111330 1.200625 -0.183620 7 1 0 -1.279581 2.125269 0.334568 8 1 0 -1.568786 0.005980 1.467427 9 1 0 1.568806 0.004930 1.467430 10 1 0 1.068890 1.274489 -1.253613 11 1 0 1.280240 2.124704 0.335377 12 1 0 -1.068188 1.274341 -1.254040 13 1 0 -1.274242 -2.122080 0.328678 14 1 0 -1.124409 -1.287571 -1.259575 15 1 0 1.123589 -1.287385 -1.260032 16 1 0 1.273644 -2.122647 0.327812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355387 0.000000 3 C 2.415326 1.410569 0.000000 4 C 3.224498 2.774373 2.053913 0.000000 5 C 2.830597 2.778758 2.774328 1.410560 0.000000 6 C 2.222204 2.830516 3.224689 2.415322 1.355394 7 H 1.073224 2.116311 3.388594 4.091463 3.404805 8 H 2.089229 1.076283 2.127513 3.312339 3.142764 9 H 3.367254 3.142774 3.312045 2.127495 1.076284 10 H 2.429156 3.223261 3.422287 2.705688 2.109656 11 H 2.615448 3.404561 4.091478 3.388568 2.116297 12 H 1.073379 2.109637 2.705613 3.421664 3.223143 13 H 3.366293 2.139611 1.075472 2.527838 3.414233 14 H 2.711017 2.129940 1.076528 2.403320 3.283907 15 H 3.513162 3.283664 2.403387 1.076530 2.129920 16 H 4.122383 3.414510 2.527763 1.075471 2.139631 6 7 8 9 10 6 C 0.000000 7 H 2.615328 0.000000 8 H 3.366921 2.420412 0.000000 9 H 2.089243 3.727267 3.137593 0.000000 10 H 1.073379 2.959976 3.996312 3.043973 0.000000 11 H 1.073225 2.559821 3.726591 2.420383 1.814504 12 H 2.429307 1.814509 3.043965 3.996441 2.137078 13 H 4.122350 4.247356 2.431490 3.728787 4.419343 14 H 3.513876 3.769993 3.050784 4.044815 3.372647 15 H 2.710905 4.468130 4.044837 3.050794 2.562467 16 H 3.366310 4.956187 3.729501 2.431550 3.752781 11 12 13 14 15 11 H 0.000000 12 H 2.960487 0.000000 13 H 4.955865 3.752750 0.000000 14 H 4.468762 2.562535 1.800389 0.000000 15 H 3.769910 3.371404 2.995047 2.247998 0.000000 16 H 4.247363 4.418819 2.547885 2.994629 1.800397 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): 4.5320002 3.7591311 2.3796437 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8217396975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607030284 A.U. after 11 cycles Convg = 0.3342D-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= 9.71D-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= 7.12D-05 1.39D-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 7.81D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.72D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021493075 -0.001783417 0.000613151 2 6 0.000421257 0.005736056 0.000987903 3 6 0.023655386 -0.003768513 -0.002403627 4 6 -0.023655208 -0.003763571 -0.002390375 5 6 -0.000420686 0.005738397 0.000991120 6 6 0.021493434 -0.001791197 0.000611441 7 1 -0.000401990 -0.000014410 0.000063049 8 1 -0.000229711 0.000222677 -0.000006371 9 1 0.000228509 0.000223089 -0.000005949 10 1 -0.001075534 -0.000299113 0.000574940 11 1 0.000403667 -0.000013785 0.000061544 12 1 0.001073464 -0.000297956 0.000574292 13 1 0.000224515 0.000176481 -0.000196327 14 1 -0.001113035 -0.000269967 0.000359760 15 1 0.001112663 -0.000271945 0.000360078 16 1 -0.000223657 0.000177174 -0.000194630 ------------------------------------------------------------------- Cartesian Forces: Max 0.023655386 RMS 0.006715985 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 0.58136 # 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 -1.130924 1.199213 -0.183202 2 6 0 -1.388835 0.018318 0.407104 3 6 0 -1.004696 -1.216334 -0.191994 4 6 0 1.004226 -1.216593 -0.192374 5 6 0 1.388853 0.017708 0.407114 6 6 0 1.131381 1.198904 -0.182796 7 1 0 -1.285242 2.125832 0.335323 8 1 0 -1.571661 0.008100 1.467563 9 1 0 1.571670 0.007056 1.467570 10 1 0 1.057253 1.271594 -1.250571 11 1 0 1.285917 2.125269 0.336118 12 1 0 -1.056572 1.271453 -1.250993 13 1 0 -1.271109 -2.120974 0.326860 14 1 0 -1.136350 -1.290719 -1.258852 15 1 0 1.135523 -1.290548 -1.259307 16 1 0 1.270522 -2.121536 0.326009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345174 0.000000 3 C 2.418859 1.425077 0.000000 4 C 3.224138 2.758825 2.008922 0.000000 5 C 2.844943 2.777687 2.758780 1.425069 0.000000 6 C 2.262305 2.844864 3.224327 2.418860 1.345180 7 H 1.072988 2.111279 3.395120 4.085575 3.405895 8 H 2.082792 1.076152 2.138882 3.300069 3.144724 9 H 3.383829 3.144726 3.299772 2.138860 1.076152 10 H 2.435699 3.209662 3.400294 2.704378 2.104782 11 H 2.639772 3.405669 4.085599 3.395098 2.111267 12 H 1.072811 2.104764 2.704303 3.399696 3.209563 13 H 3.362061 2.144031 1.076364 2.502930 3.414059 14 H 2.712345 2.133714 1.077521 2.392684 3.296069 15 H 3.534642 3.295822 2.392740 1.077522 2.133698 16 H 4.129602 3.414341 2.502865 1.076363 2.144048 6 7 8 9 10 6 C 0.000000 7 H 2.639642 0.000000 8 H 3.383509 2.418427 0.000000 9 H 2.082802 3.732712 3.143331 0.000000 10 H 1.072810 2.955006 3.986960 3.041705 0.000000 11 H 1.072989 2.571159 3.732067 2.418401 1.816213 12 H 2.435866 1.816219 3.041697 3.987097 2.113825 13 H 4.129564 4.246838 2.434027 3.729762 4.406708 14 H 3.535353 3.773113 3.051190 4.055979 3.373041 15 H 2.712243 4.480469 4.056002 3.051206 2.563352 16 H 3.362077 4.957030 3.730482 2.434081 3.747588 11 12 13 14 15 11 H 0.000000 12 H 2.955534 0.000000 13 H 4.956718 3.747560 0.000000 14 H 4.481103 2.563425 1.794984 0.000000 15 H 3.773037 3.371825 2.999569 2.271874 0.000000 16 H 4.246844 4.406208 2.541632 2.999179 1.794991 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): 4.5276266 3.7594691 2.3786924 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8018076350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611653516 A.U. after 11 cycles Convg = 0.3615D-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= 9.18D-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= 8.13D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-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 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027719226 -0.001559019 0.000481882 2 6 0.000938497 0.006297155 0.001562475 3 6 0.031692871 -0.004518764 -0.002925862 4 6 -0.031693246 -0.004511050 -0.002909681 5 6 -0.000937467 0.006298783 0.001567339 6 6 0.027719840 -0.001568646 0.000482892 7 1 -0.000890686 0.000033072 0.000032829 8 1 -0.000400519 0.000217587 0.000004202 9 1 0.000399214 0.000218159 0.000004783 10 1 -0.001187057 -0.000335695 0.000638276 11 1 0.000892509 0.000033233 0.000031588 12 1 0.001184713 -0.000334795 0.000638433 13 1 0.000541602 0.000209342 -0.000225235 14 1 -0.001202892 -0.000343933 0.000420003 15 1 0.001202120 -0.000345431 0.000419975 16 1 -0.000540273 0.000210002 -0.000223898 ------------------------------------------------------------------- Cartesian Forces: Max 0.031693246 RMS 0.008785525 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 0.87199 # 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 -1.150743 1.198172 -0.182754 2 6 0 -1.388009 0.022600 0.408224 3 6 0 -0.981663 -1.219401 -0.193869 4 6 0 0.981193 -1.219654 -0.194237 5 6 0 1.388027 0.021991 0.408238 6 6 0 1.151201 1.197855 -0.182347 7 1 0 -1.294506 2.126489 0.335477 8 1 0 -1.575437 0.009499 1.467704 9 1 0 1.575435 0.008459 1.467717 10 1 0 1.047807 1.269153 -1.247303 11 1 0 1.295196 2.125926 0.336264 12 1 0 -1.047145 1.269018 -1.247722 13 1 0 -1.265470 -2.119704 0.325254 14 1 0 -1.145798 -1.293682 -1.257258 15 1 0 1.144964 -1.293521 -1.257713 16 1 0 1.264894 -2.120261 0.324413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336981 0.000000 3 C 2.423503 1.438819 0.000000 4 C 3.223533 2.742129 1.962856 0.000000 5 C 2.859725 2.776036 2.742083 1.438810 0.000000 6 C 2.301944 2.859647 3.223720 2.423509 1.336987 7 H 1.072849 2.107222 3.401920 4.081185 3.410306 8 H 2.077816 1.076011 2.150253 3.287738 3.147181 9 H 3.401694 3.147177 3.287440 2.150227 1.076011 10 H 2.443753 3.198103 3.379553 2.703247 2.100471 11 H 2.666970 3.410094 4.081218 3.401902 2.107211 12 H 1.072338 2.100454 2.703170 3.378975 3.198022 13 H 3.358502 2.147410 1.077303 2.475370 3.410981 14 H 2.713654 2.136609 1.078543 2.378988 3.305321 15 H 3.554482 3.305068 2.379034 1.078544 2.136597 16 H 4.135761 3.411271 2.475315 1.077302 2.147425 6 7 8 9 10 6 C 0.000000 7 H 2.666830 0.000000 8 H 3.401384 2.417128 0.000000 9 H 2.077823 3.742269 3.150873 0.000000 10 H 1.072336 2.954090 3.979875 3.039584 0.000000 11 H 1.072850 2.589701 3.741651 2.417103 1.817401 12 H 2.443934 1.817406 3.039576 3.980018 2.094952 13 H 4.135717 4.246305 2.436140 3.728946 4.394149 14 H 3.555193 3.775777 3.050950 4.065240 3.373445 15 H 2.713560 4.492854 4.065260 3.050971 2.564536 16 H 3.358516 4.958381 3.729675 2.436192 3.742399 11 12 13 14 15 11 H 0.000000 12 H 2.954634 0.000000 13 H 4.958075 3.742374 0.000000 14 H 4.493494 2.564616 1.789129 0.000000 15 H 3.775705 3.372247 2.999759 2.290762 0.000000 16 H 4.246312 4.393672 2.530364 2.999392 1.789136 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): 4.5223308 3.7598547 2.3775352 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7833367637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617218368 A.U. after 11 cycles Convg = 0.3457D-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= 8.67D-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= 9.32D-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 9.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.24D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031008866 -0.000907382 0.000107898 2 6 0.001568786 0.005638613 0.002037742 3 6 0.036508901 -0.004504688 -0.003070313 4 6 -0.036509630 -0.004495061 -0.003052899 5 6 -0.001567968 0.005640157 0.002043640 6 6 0.031009809 -0.000918250 0.000110327 7 1 -0.001520019 0.000074739 -0.000034565 8 1 -0.000560701 0.000132923 0.000006292 9 1 0.000559472 0.000133529 0.000006952 10 1 -0.001042510 -0.000297722 0.000653884 11 1 0.001521889 0.000074621 -0.000035543 12 1 0.001040215 -0.000296885 0.000653892 13 1 0.000959851 0.000229797 -0.000212894 14 1 -0.001002170 -0.000366922 0.000498731 15 1 0.001001289 -0.000367975 0.000498640 16 1 -0.000958346 0.000230506 -0.000211784 ------------------------------------------------------------------- Cartesian Forces: Max 0.036509630 RMS 0.009937423 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 1.16261 # 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 -1.170361 1.197695 -0.182639 2 6 0 -1.386845 0.025871 0.409509 3 6 0 -0.958326 -1.222029 -0.195608 4 6 0 0.957855 -1.222276 -0.195966 5 6 0 1.386864 0.025263 0.409526 6 6 0 1.170818 1.197372 -0.182229 7 1 0 -1.307933 2.127216 0.335000 8 1 0 -1.579990 0.009991 1.467792 9 1 0 1.579979 0.008955 1.467809 10 1 0 1.040808 1.267349 -1.243982 11 1 0 1.308637 2.126651 0.335780 12 1 0 -1.040162 1.267219 -1.244400 13 1 0 -1.257063 -2.118340 0.323948 14 1 0 -1.152326 -1.296435 -1.254944 15 1 0 1.151484 -1.296279 -1.255399 16 1 0 1.256498 -2.118892 0.323114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330667 0.000000 3 C 2.429031 1.451568 0.000000 4 C 3.222691 2.724350 1.916180 0.000000 5 C 2.874831 2.773708 2.724305 1.451558 0.000000 6 C 2.341179 2.874754 3.222877 2.429040 1.330672 7 H 1.072793 2.104146 3.408990 4.078580 3.418434 8 H 2.074212 1.075881 2.161304 3.275244 3.149981 9 H 3.420738 3.149973 3.274946 2.161276 1.075882 10 H 2.453684 3.188855 3.360450 2.702489 2.096812 11 H 2.697619 3.418236 4.078621 3.408975 2.104137 12 H 1.071971 2.096795 2.702410 3.359891 3.188789 13 H 3.355627 2.149838 1.078218 2.445220 3.404806 14 H 2.714931 2.138666 1.079521 2.362159 3.311318 15 H 3.572350 3.311059 2.362196 1.079522 2.138656 16 H 4.140674 3.405104 2.445175 1.078218 2.149852 6 7 8 9 10 6 C 0.000000 7 H 2.697470 0.000000 8 H 3.420437 2.416584 0.000000 9 H 2.074216 3.756371 3.159969 0.000000 10 H 1.071969 2.957894 3.975329 3.037773 0.000000 11 H 1.072794 2.616570 3.755778 2.416558 1.818180 12 H 2.453878 1.818186 3.037765 3.975480 2.080970 13 H 4.140624 4.245875 2.437714 3.725937 4.381951 14 H 3.573064 3.778032 3.050071 4.072213 3.373862 15 H 2.714841 4.505377 4.072230 3.050099 2.566042 16 H 3.355640 4.960432 3.726673 2.437765 3.737504 11 12 13 14 15 11 H 0.000000 12 H 2.958453 0.000000 13 H 4.960131 3.737482 0.000000 14 H 4.506025 2.566129 1.783086 0.000000 15 H 3.777962 3.372679 2.995199 2.303810 0.000000 16 H 4.245882 4.381495 2.513561 2.994852 1.783093 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): 4.5166756 3.7600171 2.3762036 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7715887509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623248920 A.U. after 11 cycles Convg = 0.2990D-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= 8.23D-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= 9.97D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.59D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.98D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032151706 -0.000239324 -0.000302385 2 6 0.002232752 0.004378794 0.002290390 3 6 0.038420833 -0.003908866 -0.002893335 4 6 -0.038421724 -0.003898088 -0.002875889 5 6 -0.002232442 0.004380395 0.002297035 6 6 0.032152953 -0.000250727 -0.000299069 7 1 -0.002190868 0.000095147 -0.000116844 8 1 -0.000680594 -0.000000439 -0.000005163 9 1 0.000679523 0.000000156 -0.000004472 10 1 -0.000749322 -0.000205226 0.000628547 11 1 0.002192688 0.000094753 -0.000117606 12 1 0.000747216 -0.000204375 0.000628401 13 1 0.001378511 0.000234924 -0.000171596 14 1 -0.000634446 -0.000356105 0.000556362 15 1 0.000633648 -0.000356698 0.000556284 16 1 -0.001377021 0.000235676 -0.000170661 ------------------------------------------------------------------- Cartesian Forces: Max 0.038421724 RMS 0.010352555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.45323 # 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 -1.189861 1.197620 -0.182793 2 6 0 -1.385312 0.028216 0.410867 3 6 0 -0.934990 -1.224134 -0.197159 4 6 0 0.934518 -1.224374 -0.197506 5 6 0 1.385331 0.027609 0.410889 6 6 0 1.190320 1.197290 -0.182381 7 1 0 -1.325880 2.127902 0.333914 8 1 0 -1.585168 0.009457 1.467747 9 1 0 1.585150 0.008425 1.467769 10 1 0 1.036334 1.266330 -1.240722 11 1 0 1.326596 2.127333 0.334689 12 1 0 -1.035702 1.266206 -1.241140 13 1 0 -1.246021 -2.116920 0.322995 14 1 0 -1.155829 -1.298968 -1.252098 15 1 0 1.154982 -1.298815 -1.252553 16 1 0 1.245467 -2.117467 0.322168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325948 0.000000 3 C 2.435172 1.463170 0.000000 4 C 3.221686 2.705681 1.869508 0.000000 5 C 2.890155 2.770643 2.705637 1.463160 0.000000 6 C 2.380181 2.890079 3.221871 2.435184 1.325953 7 H 1.072805 2.101936 3.416282 4.077936 3.430426 8 H 2.071783 1.075774 2.171725 3.262549 3.152958 9 H 3.440818 3.152948 3.262253 2.171695 1.075775 10 H 2.465741 3.181987 3.343285 2.702272 2.093812 11 H 2.732163 3.430239 4.077986 3.416270 2.101927 12 H 1.071713 2.093794 2.702191 3.342743 3.181937 13 H 3.353379 2.151449 1.079058 2.412947 3.395695 14 H 2.716160 2.139985 1.080402 2.342494 3.314035 15 H 3.588156 3.313770 2.342523 1.080402 2.139976 16 H 4.144347 3.396001 2.412910 1.079058 2.151461 6 7 8 9 10 6 C 0.000000 7 H 2.732007 0.000000 8 H 3.440524 2.416738 0.000000 9 H 2.071784 3.775170 3.170318 0.000000 10 H 1.071711 2.966789 3.973388 3.036355 0.000000 11 H 1.072806 2.652476 3.774599 2.416711 1.818653 12 H 2.465947 1.818658 3.036347 3.973546 2.072036 13 H 4.144291 4.245587 2.438638 3.720636 4.370439 14 H 3.588874 3.779920 3.048584 4.076754 3.374383 15 H 2.716073 4.518179 4.076767 3.048618 2.567914 16 H 3.353390 4.963378 3.721378 2.438689 3.733155 11 12 13 14 15 11 H 0.000000 12 H 2.967361 0.000000 13 H 4.963082 3.733135 0.000000 14 H 4.518835 2.568009 1.777104 0.000000 15 H 3.779851 3.373212 2.986045 2.310811 0.000000 16 H 4.245594 4.370001 2.491489 2.985712 1.777111 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): 4.5113235 3.7594582 2.3746540 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7712999788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629388343 A.U. after 11 cycles Convg = 0.2416D-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= 9.99D-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 8.31D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-12 4.78D-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 57.21 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 -0.031900769 0.000212627 -0.000630365 2 6 0.002838483 0.003008016 0.002304999 3 6 0.037903800 -0.002977489 -0.002502214 4 6 -0.037904699 -0.002966197 -0.002485713 5 6 -0.002838739 0.003009775 0.002312215 6 6 0.031902199 0.000201094 -0.000626569 7 1 -0.002815511 0.000081353 -0.000194553 8 1 -0.000750521 -0.000149471 -0.000029752 9 1 0.000749648 -0.000148911 -0.000029061 10 1 -0.000403165 -0.000082301 0.000577143 11 1 0.002817214 0.000080698 -0.000195156 12 1 0.000401331 -0.000081400 0.000576854 13 1 0.001700139 0.000231116 -0.000116226 14 1 -0.000228834 -0.000325326 0.000576949 15 1 0.000228210 -0.000325459 0.000576917 16 1 -0.001698785 0.000231875 -0.000115467 ------------------------------------------------------------------- Cartesian Forces: Max 0.037904699 RMS 0.010216158 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= -0.0018469205 Current lowest Hessian eigenvalue = 0.0005939629 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 1.74384 # 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 -1.209413 1.197773 -0.183153 2 6 0 -1.383405 0.029769 0.412221 3 6 0 -0.912013 -1.225666 -0.198485 4 6 0 0.911540 -1.225899 -0.198824 5 6 0 1.383424 0.029163 0.412247 6 6 0 1.209872 1.197436 -0.182739 7 1 0 -1.348575 2.128364 0.332286 8 1 0 -1.590832 0.007851 1.467497 9 1 0 1.590808 0.006823 1.467524 10 1 0 1.034345 1.266210 -1.237582 11 1 0 1.349304 2.127790 0.333057 12 1 0 -1.033726 1.266092 -1.238001 13 1 0 -1.232834 -2.115433 0.322420 14 1 0 -1.156530 -1.301275 -1.248912 15 1 0 1.155678 -1.301120 -1.249366 16 1 0 1.232289 -2.115975 0.321597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322489 0.000000 3 C 2.441667 1.473530 0.000000 4 C 3.220694 2.686419 1.823553 0.000000 5 C 2.905675 2.766828 2.686376 1.473520 0.000000 6 C 2.419285 2.905599 3.220879 2.441682 1.322493 7 H 1.072867 2.100406 3.423715 4.079372 3.446281 8 H 2.070276 1.075693 2.181251 3.249712 3.155979 9 H 3.461840 3.155968 3.249420 2.181220 1.075694 10 H 2.480111 3.177443 3.328284 2.702721 2.091428 11 H 2.770999 3.446107 4.079430 3.423705 2.100397 12 H 1.071558 2.091412 2.702641 3.327758 3.177408 13 H 3.351640 2.152354 1.079794 2.379350 3.384105 14 H 2.717329 2.140680 1.081157 2.320621 3.313741 15 H 3.602074 3.313469 2.320644 1.081157 2.140672 16 H 4.147000 3.384418 2.379320 1.079793 2.152366 6 7 8 9 10 6 C 0.000000 7 H 2.770836 0.000000 8 H 3.461551 2.417430 0.000000 9 H 2.070275 3.798641 3.181640 0.000000 10 H 1.071556 2.980957 3.973974 3.035342 0.000000 11 H 1.072868 2.697879 3.798090 2.417403 1.818908 12 H 2.480328 1.818913 3.035335 3.974142 2.068071 13 H 4.146938 4.245387 2.438791 3.713245 4.359955 14 H 3.602796 3.781467 3.046523 4.078972 3.375209 15 H 2.717243 4.531476 4.078979 3.046563 2.570223 16 H 3.351649 4.967433 3.713992 2.438844 3.729530 11 12 13 14 15 11 H 0.000000 12 H 2.981539 0.000000 13 H 4.967141 3.729514 0.000000 14 H 4.532142 2.570326 1.771372 0.000000 15 H 3.781399 3.374048 2.972979 2.312209 0.000000 16 H 4.245393 4.359536 2.465123 2.972657 1.771379 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): 4.5069151 3.7573935 2.3727213 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7837156564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635374646 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= 7.61D-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= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.47D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.45D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030810028 0.000389704 -0.000840971 2 6 0.003293244 0.001796456 0.002130838 3 6 0.035396888 -0.001922884 -0.002001250 4 6 -0.035397691 -0.001911607 -0.001986481 5 6 -0.003293993 0.001798397 0.002138505 6 6 0.030811509 0.000378278 -0.000836955 7 1 -0.003332757 0.000027853 -0.000255514 8 1 -0.000772610 -0.000287410 -0.000062640 9 1 0.000771943 -0.000286905 -0.000061968 10 1 -0.000065559 0.000049556 0.000514268 11 1 0.003334299 0.000026967 -0.000256014 12 1 0.000064021 0.000050521 0.000513863 13 1 0.001860399 0.000227100 -0.000058989 14 1 0.000118038 -0.000282070 0.000560870 15 1 -0.000118469 -0.000281771 0.000560879 16 1 -0.001859235 0.000227815 -0.000058440 ------------------------------------------------------------------- Cartesian Forces: Max 0.035397691 RMS 0.009672694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.03447 # 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 -1.229276 1.197994 -0.183670 2 6 0 -1.381151 0.030671 0.413511 3 6 0 -0.889814 -1.226601 -0.199568 4 6 0 0.889342 -1.226826 -0.199898 5 6 0 1.381169 0.030066 0.413542 6 6 0 1.229737 1.197649 -0.183253 7 1 0 -1.376233 2.128361 0.330203 8 1 0 -1.596871 0.005183 1.466982 9 1 0 1.596843 0.004159 1.467014 10 1 0 1.034782 1.267073 -1.234572 11 1 0 1.376973 2.127779 0.330971 12 1 0 -1.034175 1.266963 -1.234994 13 1 0 -1.218250 -2.113820 0.322221 14 1 0 -1.154909 -1.303332 -1.245549 15 1 0 1.154054 -1.303173 -1.246003 16 1 0 1.217714 -2.114357 0.321402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319975 0.000000 3 C 2.448294 1.482568 0.000000 4 C 3.220024 2.666966 1.779156 0.000000 5 C 2.921497 2.762320 2.666924 1.482559 0.000000 6 C 2.459013 2.921421 3.220210 2.448311 1.319979 7 H 1.072960 2.099349 3.431184 4.083027 3.465985 8 H 2.069438 1.075633 2.189660 3.236910 3.158968 9 H 3.483812 3.158959 3.236624 2.189629 1.075634 10 H 2.497024 3.175154 3.315677 2.703929 2.089605 11 H 2.814585 3.465822 4.083094 3.431177 2.099341 12 H 1.071497 2.089589 2.703850 3.315166 3.175133 13 H 3.350248 2.152606 1.080414 2.345487 3.370693 14 H 2.718410 2.140848 1.081775 2.297434 3.310926 15 H 3.614506 3.310648 2.297452 1.081776 2.140841 16 H 4.149040 3.371013 2.345463 1.080414 2.152617 6 7 8 9 10 6 C 0.000000 7 H 2.814416 0.000000 8 H 3.483527 2.418436 0.000000 9 H 2.069436 3.826715 3.193714 0.000000 10 H 1.071494 3.000555 3.976979 3.034704 0.000000 11 H 1.072961 2.753205 3.826183 2.418408 1.819020 12 H 2.497250 1.819025 3.034698 3.977157 2.068957 13 H 4.148972 4.245130 2.438033 3.704205 4.350885 14 H 3.615234 3.782657 3.043907 4.079175 3.376662 15 H 2.718323 4.545570 4.079175 3.043952 2.573037 16 H 3.350255 4.972856 3.704955 2.438089 3.726740 11 12 13 14 15 11 H 0.000000 12 H 3.001147 0.000000 13 H 4.972567 3.726728 0.000000 14 H 4.546247 2.573151 1.766015 0.000000 15 H 3.782588 3.375510 2.957077 2.308963 0.000000 16 H 4.245135 4.350483 2.435964 2.956761 1.766021 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): 4.5040075 3.7526876 2.3700842 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8042445162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641010745 A.U. after 11 cycles Convg = 0.1921D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 9.11D-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 7.85D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029231234 0.000333051 -0.000944057 2 6 0.003511699 0.000854509 0.001840962 3 6 0.031275377 -0.000902404 -0.001473934 4 6 -0.031276027 -0.000891590 -0.001461513 5 6 -0.003512810 0.000856575 0.001848963 6 6 0.029232660 0.000321886 -0.000939961 7 1 -0.003705153 -0.000063071 -0.000294808 8 1 -0.000754033 -0.000395942 -0.000096633 9 1 0.000753557 -0.000395514 -0.000095991 10 1 0.000233829 0.000173883 0.000449254 11 1 0.003706509 -0.000064146 -0.000295255 12 1 -0.000235080 0.000174910 0.000448760 13 1 0.001835273 0.000227303 -0.000007858 14 1 0.000351309 -0.000229030 0.000514811 15 1 -0.000351579 -0.000228347 0.000514828 16 1 -0.001834296 0.000227927 -0.000007567 ------------------------------------------------------------------- Cartesian Forces: Max 0.031276027 RMS 0.008831303 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 2.32508 # 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 -1.249802 1.198148 -0.184309 2 6 0 -1.378628 0.031054 0.414705 3 6 0 -0.868927 -1.226934 -0.200400 4 6 0 0.868454 -1.227152 -0.200721 5 6 0 1.378645 0.030451 0.414743 6 6 0 1.250263 1.197795 -0.183890 7 1 0 -1.409118 2.127603 0.327760 8 1 0 -1.603204 0.001507 1.466174 9 1 0 1.603173 0.000487 1.466211 10 1 0 1.037668 1.268990 -1.231685 11 1 0 1.409869 2.127011 0.328524 12 1 0 -1.037070 1.268889 -1.232111 13 1 0 -1.203207 -2.111997 0.322387 14 1 0 -1.151624 -1.305080 -1.242154 15 1 0 1.150767 -1.304913 -1.242608 16 1 0 1.202678 -2.112529 0.321569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318151 0.000000 3 C 2.454862 1.490196 0.000000 4 C 3.220148 2.647868 1.737380 0.000000 5 C 2.937875 2.757273 2.647829 1.490187 0.000000 6 C 2.500065 2.937800 3.220333 2.454878 1.318156 7 H 1.073072 2.098572 3.438557 4.089132 3.489589 8 H 2.069043 1.075590 2.196747 3.224474 3.161925 9 H 3.506861 3.161920 3.224194 2.196718 1.075591 10 H 2.516850 3.175150 3.305797 2.705965 2.088293 11 H 2.863500 3.489438 4.089207 3.438552 2.098564 12 H 1.071516 2.088277 2.705889 3.305300 3.175144 13 H 3.349025 2.152199 1.080919 2.312654 3.356273 14 H 2.719342 2.140553 1.082255 2.274065 3.306239 15 H 3.626023 3.305955 2.274080 1.082255 2.140546 16 H 4.151042 3.356600 2.312634 1.080919 2.152210 6 7 8 9 10 6 C 0.000000 7 H 2.863326 0.000000 8 H 3.506578 2.419491 0.000000 9 H 2.069040 3.859351 3.206378 0.000000 10 H 1.071513 3.025863 3.982357 3.034393 0.000000 11 H 1.073073 2.818987 3.858837 2.419463 1.819062 12 H 2.517085 1.819067 3.034387 3.982546 2.074739 13 H 4.150970 4.244600 2.436215 3.694142 4.343700 14 H 3.626757 3.783416 3.040745 4.077825 3.379193 15 H 2.719252 4.560837 4.077817 3.040796 2.576410 16 H 3.349029 4.979983 3.694894 2.436275 3.724849 11 12 13 14 15 11 H 0.000000 12 H 3.026461 0.000000 13 H 4.979697 3.724843 0.000000 14 H 4.561527 2.576536 1.761126 0.000000 15 H 3.783344 3.378047 2.939691 2.302392 0.000000 16 H 4.244605 4.343315 2.405885 2.939378 1.761132 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): 4.5030585 3.7437811 2.3662341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8204607420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646149684 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= 8.60D-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 7.42D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027364693 0.000121753 -0.000963303 2 6 0.003420157 0.000208634 0.001507546 3 6 0.025920965 -0.000025757 -0.000982242 4 6 -0.025921440 -0.000015778 -0.000972609 5 6 -0.003421486 0.000210692 0.001515740 6 6 0.027365993 0.000110977 -0.000959184 7 1 -0.003910199 -0.000183039 -0.000312959 8 1 -0.000703244 -0.000463834 -0.000123923 9 1 0.000702930 -0.000463508 -0.000123317 10 1 0.000486676 0.000278363 0.000385969 11 1 0.003911348 -0.000184253 -0.000313390 12 1 -0.000487666 0.000279438 0.000385410 13 1 0.001637785 0.000229739 0.000032289 14 1 0.000453458 -0.000167335 0.000445859 15 1 -0.000453625 -0.000166327 0.000445840 16 1 -0.001636959 0.000230235 0.000032275 ------------------------------------------------------------------- Cartesian Forces: Max 0.027365993 RMS 0.007790156 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 2.61565 # 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 -1.271387 1.198121 -0.185055 2 6 0 -1.375996 0.031044 0.415795 3 6 0 -0.850051 -1.226679 -0.200984 4 6 0 0.849578 -1.226889 -0.201298 5 6 0 1.376012 0.030443 0.415839 6 6 0 1.271849 1.197759 -0.184632 7 1 0 -1.447476 2.125762 0.325056 8 1 0 -1.609762 -0.003068 1.465087 9 1 0 1.609729 -0.004086 1.465130 10 1 0 1.043188 1.272015 -1.228918 11 1 0 1.448238 2.125159 0.325816 12 1 0 -1.042598 1.271924 -1.229348 13 1 0 -1.188784 -2.109892 0.322885 14 1 0 -1.147458 -1.306407 -1.238873 15 1 0 1.146600 -1.306230 -1.239327 16 1 0 1.188263 -2.110420 0.322065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316826 0.000000 3 C 2.461184 1.496296 0.000000 4 C 3.221711 2.629901 1.699629 0.000000 5 C 2.955210 2.752008 2.629863 1.496287 0.000000 6 C 2.543236 2.955134 3.221898 2.461200 1.316830 7 H 1.073191 2.097900 3.445648 4.098020 3.517199 8 H 2.068894 1.075558 2.202312 3.212932 3.164948 9 H 3.531181 3.164947 3.212660 2.202285 1.075559 10 H 2.540150 3.177662 3.299162 2.708875 2.087462 11 H 2.918346 3.517059 4.098105 3.445644 2.097893 12 H 1.071606 2.087446 2.708805 3.298679 3.177671 13 H 3.347801 2.151113 1.081316 2.282407 3.341834 14 H 2.720027 2.139844 1.082600 2.251897 3.300476 15 H 3.637295 3.300185 2.251910 1.082599 2.139836 16 H 4.153732 3.342167 2.282390 1.081316 2.151125 6 7 8 9 10 6 C 0.000000 7 H 2.918167 0.000000 8 H 3.530898 2.420315 0.000000 9 H 2.068891 3.896476 3.219491 0.000000 10 H 1.071603 3.057306 3.990193 3.034352 0.000000 11 H 1.073192 2.895714 3.895979 2.420289 1.819098 12 H 2.540393 1.819103 3.034347 3.990395 2.085786 13 H 4.153654 4.243546 2.433219 3.683859 4.339018 14 H 3.638038 3.783605 3.037074 4.075507 3.383384 15 H 2.719932 4.577673 4.075490 3.037129 2.580338 16 H 3.347802 4.989225 3.684614 2.433284 3.723904 11 12 13 14 15 11 H 0.000000 12 H 3.057909 0.000000 13 H 4.988942 3.723906 0.000000 14 H 4.578377 2.580480 1.756811 0.000000 15 H 3.783528 3.382242 2.922396 2.294058 0.000000 16 H 4.243551 4.338649 2.377048 2.922082 1.756817 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): 4.5044164 3.7286698 2.3604629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8104152303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650698010 A.U. after 11 cycles Convg = 0.2147D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 8.13D-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 7.00D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 4.04D-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 54.16 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 -0.025316674 -0.000160074 -0.000920799 2 6 0.002966583 -0.000153223 0.001191152 3 6 0.019846501 0.000634789 -0.000571411 4 6 -0.019846812 0.000643670 -0.000564791 5 6 -0.002967992 -0.000151366 0.001199354 6 6 0.025317816 -0.000170333 -0.000916654 7 1 -0.003933987 -0.000318139 -0.000313720 8 1 -0.000628971 -0.000485343 -0.000137158 9 1 0.000628785 -0.000485143 -0.000136593 10 1 0.000695168 0.000352810 0.000324373 11 1 0.003934916 -0.000319429 -0.000314150 12 1 -0.000695933 0.000353910 0.000323772 13 1 0.001313416 0.000227708 0.000057866 14 1 0.000437453 -0.000099582 0.000360671 15 1 -0.000437582 -0.000098314 0.000360572 16 1 -0.001312688 0.000228059 0.000057516 ------------------------------------------------------------------- Cartesian Forces: Max 0.025317816 RMS 0.006664165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.90613 # 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 -1.294358 1.197819 -0.185896 2 6 0 -1.373552 0.030773 0.416795 3 6 0 -0.834044 -1.225876 -0.201337 4 6 0 0.833571 -1.226078 -0.201647 5 6 0 1.373567 0.030174 0.416846 6 6 0 1.294821 1.197448 -0.185469 7 1 0 -1.491194 2.122523 0.322204 8 1 0 -1.616443 -0.008324 1.463812 9 1 0 1.616408 -0.009340 1.463861 10 1 0 1.051693 1.276121 -1.226313 11 1 0 1.491965 2.121906 0.322961 12 1 0 -1.051111 1.276042 -1.226750 13 1 0 -1.176136 -2.107502 0.323639 14 1 0 -1.143259 -1.307158 -1.235879 15 1 0 1.142398 -1.306964 -1.236335 16 1 0 1.175623 -2.108027 0.322813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315866 0.000000 3 C 2.467067 1.500774 0.000000 4 C 3.225461 2.614103 1.667615 0.000000 5 C 2.973973 2.747119 2.614069 1.500765 0.000000 6 C 2.589179 2.973898 3.225649 2.467081 1.315870 7 H 1.073307 2.097189 3.452204 4.109997 3.548766 8 H 2.068829 1.075532 2.206196 3.203006 3.168246 9 H 3.556893 3.168252 3.202742 2.206173 1.075533 10 H 2.567597 3.183160 3.296447 2.712658 2.087094 11 H 2.979340 3.548638 4.110091 3.452201 2.097183 12 H 1.071758 2.087080 2.712597 3.295978 3.183184 13 H 3.346453 2.149389 1.081615 2.256491 3.328563 14 H 2.720331 2.138791 1.082820 2.232503 3.294597 15 H 3.648992 3.294296 2.232515 1.082819 2.138781 16 H 4.157909 3.328903 2.256477 1.081616 2.149401 6 7 8 9 10 6 C 0.000000 7 H 2.979157 0.000000 8 H 3.556610 2.420633 0.000000 9 H 2.068826 3.937691 3.232852 0.000000 10 H 1.071755 3.095251 4.000690 3.034526 0.000000 11 H 1.073308 2.983159 3.937210 2.420609 1.819188 12 H 2.567848 1.819193 3.034521 4.000907 2.102804 13 H 4.157825 4.241742 2.429077 3.674329 4.337566 14 H 3.649746 3.783040 3.033019 4.072922 3.389872 15 H 2.720226 4.596329 4.072894 3.033079 2.584696 16 H 3.346449 5.000947 3.675087 2.429149 3.723924 11 12 13 14 15 11 H 0.000000 12 H 3.095857 0.000000 13 H 5.000666 3.723937 0.000000 14 H 4.597050 2.584859 1.753205 0.000000 15 H 3.782956 3.388731 2.906885 2.285658 0.000000 16 H 4.241746 4.337213 2.351759 2.906567 1.753211 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): 4.5082597 3.7051653 2.3519441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7433240576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654630587 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 7.71D-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 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023152098 -0.000438216 -0.000834442 2 6 0.002151830 -0.000270459 0.000935168 3 6 0.013800957 0.001045610 -0.000271849 4 6 -0.013801130 0.001053293 -0.000268176 5 6 -0.002153200 -0.000269020 0.000943146 6 6 0.023153083 -0.000447824 -0.000830236 7 1 -0.003773979 -0.000447280 -0.000301665 8 1 -0.000541085 -0.000460986 -0.000130832 9 1 0.000540984 -0.000460930 -0.000130314 10 1 0.000863099 0.000388311 0.000262534 11 1 0.003774681 -0.000448580 -0.000302086 12 1 -0.000863674 0.000389401 0.000261917 13 1 0.000935275 0.000214173 0.000065874 14 1 0.000341584 -0.000031668 0.000267990 15 1 -0.000341732 -0.000030208 0.000267781 16 1 -0.000934596 0.000214382 0.000065193 ------------------------------------------------------------------- Cartesian Forces: Max 0.023153083 RMS 0.005595018 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 3.19649 # 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 -1.318768 1.197181 -0.186814 2 6 0 -1.371750 0.030386 0.417740 3 6 0 -0.821642 -1.224612 -0.201502 4 6 0 0.821169 -1.224806 -0.201809 5 6 0 1.371764 0.029788 0.417800 6 6 0 1.319233 1.196799 -0.186383 7 1 0 -1.539239 2.117720 0.319346 8 1 0 -1.623080 -0.013884 1.462536 9 1 0 1.623043 -0.014901 1.462591 10 1 0 1.063569 1.281089 -1.223990 11 1 0 1.540019 2.117087 0.320099 12 1 0 -1.062994 1.281025 -1.224434 13 1 0 -1.166222 -2.104936 0.324485 14 1 0 -1.139780 -1.307172 -1.233359 15 1 0 1.138917 -1.306958 -1.233818 16 1 0 1.165718 -2.105459 0.323648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315182 0.000000 3 C 2.472333 1.503696 0.000000 4 C 3.231962 2.601585 1.642811 0.000000 5 C 2.994550 2.743514 2.601554 1.503688 0.000000 6 C 2.638001 2.994474 3.232152 2.472343 1.315185 7 H 1.073405 2.096353 3.457949 4.124998 3.583726 8 H 2.068729 1.075511 2.208435 3.195423 3.172139 9 H 3.583844 3.172153 3.195168 2.208416 1.075513 10 H 2.599674 3.192227 3.298187 2.717190 2.087155 11 H 3.045629 3.583609 4.125102 3.457945 2.096348 12 H 1.071963 2.087142 2.717141 3.297729 3.192267 13 H 3.344947 2.147217 1.081835 2.236366 3.317698 14 H 2.720124 2.137522 1.082939 2.217250 3.289626 15 H 3.661577 3.289314 2.217261 1.082938 2.137510 16 H 4.164213 3.318047 2.236353 1.081836 2.147230 6 7 8 9 10 6 C 0.000000 7 H 3.045442 0.000000 8 H 3.583558 2.420258 0.000000 9 H 2.068728 3.981848 3.246123 0.000000 10 H 1.071960 3.139497 4.014033 3.034851 0.000000 11 H 1.073405 3.079259 3.981381 2.420239 1.819370 12 H 2.599932 1.819374 3.034846 4.014265 2.126562 13 H 4.164124 4.239102 2.424124 3.666542 4.339920 14 H 3.662346 3.781579 3.028864 4.070787 3.399107 15 H 2.720007 4.616628 4.070748 3.028929 2.589163 16 H 3.344938 5.015182 3.667307 2.424205 3.724826 11 12 13 14 15 11 H 0.000000 12 H 3.140105 0.000000 13 H 5.014902 3.724854 0.000000 14 H 4.617370 2.589351 1.750429 0.000000 15 H 3.781485 3.397963 2.894605 2.278697 0.000000 16 H 4.239105 4.339584 2.331940 2.894279 1.750435 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): 4.5144765 3.6717595 2.3400335 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5880036732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657996173 A.U. after 10 cycles Convg = 0.9802D-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= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 1.10D-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 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020937617 -0.000662086 -0.000723150 2 6 0.001080464 -0.000218347 0.000758419 3 6 0.008664457 0.001228165 -0.000092432 4 6 -0.008664527 0.001234744 -0.000091313 5 6 -0.001081708 -0.000217508 0.000765921 6 6 0.020938469 -0.000670914 -0.000718838 7 1 -0.003453686 -0.000542212 -0.000279536 8 1 -0.000451165 -0.000400881 -0.000104351 9 1 0.000451103 -0.000400969 -0.000103881 10 1 0.000989950 0.000379960 0.000199238 11 1 0.003454173 -0.000543450 -0.000279910 12 1 -0.000990370 0.000380997 0.000198629 13 1 0.000588355 0.000187402 0.000055656 14 1 0.000220318 0.000028011 0.000180591 15 1 -0.000220522 0.000029590 0.000180269 16 1 -0.000587695 0.000187498 0.000054689 ------------------------------------------------------------------- Cartesian Forces: Max 0.020938469 RMS 0.004708457 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 = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 3.48677 # 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 -1.344311 1.196192 -0.187781 2 6 0 -1.371077 0.030017 0.418680 3 6 0 -0.812948 -1.223008 -0.201544 4 6 0 0.812474 -1.223194 -0.201850 5 6 0 1.371089 0.029419 0.418749 6 6 0 1.344777 1.195800 -0.187343 7 1 0 -1.589532 2.111493 0.316616 8 1 0 -1.629468 -0.019290 1.461512 9 1 0 1.629431 -0.020309 1.461575 10 1 0 1.078976 1.286440 -1.222117 11 1 0 1.590319 2.110843 0.317365 12 1 0 -1.078406 1.286391 -1.222570 13 1 0 -1.159338 -2.102384 0.325177 14 1 0 -1.137389 -1.306373 -1.231430 15 1 0 1.136522 -1.306134 -1.231894 16 1 0 1.158844 -2.102907 0.324324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314715 0.000000 3 C 2.476907 1.505410 0.000000 4 C 3.241197 2.592970 1.625423 0.000000 5 C 3.017057 2.742166 2.592943 1.505402 0.000000 6 C 2.689088 3.016981 3.241390 2.476912 1.314719 7 H 1.073464 2.095395 3.462726 4.142292 3.620875 8 H 2.068545 1.075498 2.209389 3.190493 3.176959 9 H 3.611564 3.176981 3.190245 2.209374 1.075499 10 H 2.636345 3.205242 3.304282 2.722175 2.087553 11 H 3.115095 3.620769 4.142406 3.462721 2.095392 12 H 1.072208 2.087542 2.722140 3.303834 3.205298 13 H 3.343344 2.144927 1.082000 2.222336 3.310045 14 H 2.719348 2.136214 1.082994 2.206563 3.286319 15 H 3.675098 3.285993 2.206573 1.082994 2.136200 16 H 4.172780 3.310403 2.222323 1.082000 2.144942 6 7 8 9 10 6 C 0.000000 7 H 3.114905 0.000000 8 H 3.611274 2.419219 0.000000 9 H 2.068546 4.027063 3.258899 0.000000 10 H 1.072205 3.188941 4.030195 3.035260 0.000000 11 H 1.073465 3.179851 4.026608 2.419206 1.819648 12 H 2.636611 1.819652 3.035255 4.030444 2.157382 13 H 4.172683 4.235789 2.419000 3.661102 4.346067 14 H 3.675885 3.779244 3.025006 4.069585 3.411017 15 H 2.719215 4.637826 4.069534 3.025075 2.593232 16 H 3.343328 5.031381 3.661876 2.419091 3.726330 11 12 13 14 15 11 H 0.000000 12 H 3.189548 0.000000 13 H 5.031100 3.726375 0.000000 14 H 4.638591 2.593450 1.748468 0.000000 15 H 3.779137 3.409865 2.886080 2.273911 0.000000 16 H 4.235789 4.345746 2.318182 2.885744 1.748473 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): 4.5226541 3.6287240 2.3246929 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3296036666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660889351 A.U. after 10 cycles Convg = 0.9192D-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= 4.27D-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 53.21 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 -0.018754452 -0.000819211 -0.000609438 2 6 -0.000032791 -0.000099152 0.000650927 3 6 0.005013364 0.001264104 -0.000011937 4 6 -0.005013356 0.001269798 -0.000012776 5 6 0.000031707 -0.000098989 0.000657735 6 6 0.018755203 -0.000827160 -0.000604989 7 1 -0.003033146 -0.000579637 -0.000248092 8 1 -0.000369321 -0.000324679 -0.000065039 9 1 0.000369258 -0.000324893 -0.000064615 10 1 0.001071433 0.000332587 0.000136642 11 1 0.003033452 -0.000580758 -0.000248368 12 1 -0.001071729 0.000333526 0.000136060 13 1 0.000333764 0.000153479 0.000031809 14 1 0.000121734 0.000072927 0.000110933 15 1 -0.000122003 0.000074557 0.000110517 16 1 -0.000333116 0.000153500 0.000030631 ------------------------------------------------------------------- Cartesian Forces: Max 0.018755203 RMS 0.004037632 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 3.77712 # 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 -1.370537 1.194871 -0.188765 2 6 0 -1.371827 0.029739 0.419659 3 6 0 -0.807277 -1.221150 -0.201530 4 6 0 0.806803 -1.221328 -0.201839 5 6 0 1.371837 0.029141 0.419738 6 6 0 1.371004 1.194467 -0.188321 7 1 0 -1.639812 2.104258 0.314095 8 1 0 -1.635453 -0.024207 1.460950 9 1 0 1.635415 -0.025231 1.461020 10 1 0 1.097750 1.291568 -1.220845 11 1 0 1.640605 2.103591 0.314843 12 1 0 -1.097185 1.291534 -1.221308 13 1 0 -1.154961 -2.100006 0.325480 14 1 0 -1.135944 -1.304794 -1.230082 15 1 0 1.135071 -1.304527 -1.230554 16 1 0 1.154479 -2.100528 0.324605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314425 0.000000 3 C 2.480843 1.506425 0.000000 4 C 3.252538 2.588023 1.614081 0.000000 5 C 3.041352 2.743665 2.587999 1.506418 0.000000 6 C 2.741541 3.041275 3.252736 2.480841 1.314429 7 H 1.073482 2.094419 3.466601 4.160726 3.658867 8 H 2.068307 1.075498 2.209613 3.187881 3.182886 9 H 3.639531 3.182916 3.187638 2.209603 1.075499 10 H 2.677122 3.222154 3.313892 2.727210 2.088148 11 H 3.185338 3.658770 4.160850 3.466594 2.094417 12 H 1.072478 2.088140 2.727192 3.313452 3.222226 13 H 3.341726 2.142828 1.082133 2.213292 3.305580 14 H 2.718032 2.135009 1.083022 2.199662 3.284852 15 H 3.689225 3.284510 2.199672 1.083021 2.134992 16 H 4.183170 3.305948 2.213280 1.082134 2.142845 6 7 8 9 10 6 C 0.000000 7 H 3.185146 0.000000 8 H 3.639237 2.417780 0.000000 9 H 2.068309 4.071520 3.270868 0.000000 10 H 1.072475 3.242029 4.048912 3.035695 0.000000 11 H 1.073483 3.280418 4.071074 2.417774 1.820004 12 H 2.677394 1.820007 3.035690 4.049179 2.194934 13 H 4.183067 4.232144 2.414354 3.657914 4.355296 14 H 3.690035 3.776242 3.021765 4.069366 3.424992 15 H 2.717882 4.658941 4.069301 3.021839 2.596381 16 H 3.341702 5.048604 3.658703 2.414456 3.727996 11 12 13 14 15 11 H 0.000000 12 H 3.242636 0.000000 13 H 5.048320 3.728061 0.000000 14 H 4.659732 2.596633 1.747140 0.000000 15 H 3.776120 3.423826 2.880673 2.271015 0.000000 16 H 4.232143 4.354988 2.309440 2.880326 1.747145 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): 4.5323572 3.5780812 2.3065520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9784657366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663402732 A.U. after 10 cycles Convg = 0.8484D-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= 8.68D-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 9.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-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 -0.016674794 -0.000928274 -0.000510429 2 6 -0.000964241 0.000006245 0.000586120 3 6 0.002799605 0.001250017 0.000009713 4 6 -0.002799534 0.001255051 0.000007485 5 6 0.000963308 0.000005780 0.000592099 6 6 0.016675470 -0.000935290 -0.000505827 7 1 -0.002587974 -0.000560715 -0.000210253 8 1 -0.000299103 -0.000251919 -0.000024712 9 1 0.000299009 -0.000252225 -0.000024334 10 1 0.001106483 0.000261414 0.000080056 11 1 0.002588144 -0.000561692 -0.000210383 12 1 -0.001106676 0.000262221 0.000079508 13 1 0.000180958 0.000121406 0.000003195 14 1 0.000064227 0.000102481 0.000063186 15 1 -0.000064556 0.000104115 0.000062700 16 1 -0.000180326 0.000121385 0.000001876 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675470 RMS 0.003526361 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.06761 # 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 -1.397101 1.193228 -0.189750 2 6 0 -1.374003 0.029556 0.420707 3 6 0 -0.803644 -1.219047 -0.201509 4 6 0 0.803171 -1.219218 -0.201823 5 6 0 1.374011 0.028956 0.420795 6 6 0 1.397569 1.192814 -0.189298 7 1 0 -1.688573 2.096465 0.311801 8 1 0 -1.640929 -0.028526 1.460949 9 1 0 1.640888 -0.029557 1.461026 10 1 0 1.119533 1.295963 -1.220250 11 1 0 1.689370 2.095780 0.312550 12 1 0 -1.118971 1.295943 -1.220723 13 1 0 -1.152210 -2.097844 0.325259 14 1 0 -1.135043 -1.302515 -1.229218 15 1 0 1.134163 -1.302215 -1.229700 16 1 0 1.151739 -2.098367 0.324357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314277 0.000000 3 C 2.484231 1.507140 0.000000 4 C 3.265155 2.585935 1.606815 0.000000 5 C 3.067142 2.748014 2.585915 1.507133 0.000000 6 C 2.794670 3.067064 3.265358 2.484222 1.314280 7 H 1.073474 2.093545 3.469756 4.179276 3.696741 8 H 2.068077 1.075512 2.209560 3.186876 3.189841 9 H 3.667376 3.189879 3.186636 2.209555 1.075513 10 H 2.721384 3.242568 3.325916 2.731924 2.088802 11 H 3.254721 3.696651 4.179408 3.469746 2.093545 12 H 1.072759 2.088797 2.731923 3.325481 3.242653 13 H 3.340114 2.141059 1.082251 2.207558 3.303664 14 H 2.716229 2.133956 1.083041 2.195257 3.284922 15 H 3.703516 3.284562 2.195265 1.083040 2.133935 16 H 4.194698 3.304045 2.207547 1.082252 2.141077 6 7 8 9 10 6 C 0.000000 7 H 3.254528 0.000000 8 H 3.667077 2.416277 0.000000 9 H 2.068082 4.114122 3.281817 0.000000 10 H 1.072756 3.297490 4.069797 3.036125 0.000000 11 H 1.073475 3.377942 4.113682 2.416279 1.820412 12 H 2.721662 1.820415 3.036120 4.070080 2.238504 13 H 4.194588 4.228486 2.410543 3.656388 4.366617 14 H 3.704351 3.772824 3.019266 4.069844 3.440244 15 H 2.716061 4.679219 4.069768 3.019344 2.598236 16 H 3.340082 5.065980 3.657196 2.410656 3.729387 11 12 13 14 15 11 H 0.000000 12 H 3.298097 0.000000 13 H 5.065690 3.729472 0.000000 14 H 4.680039 2.598522 1.746208 0.000000 15 H 3.772686 3.439058 2.877226 2.269206 0.000000 16 H 4.228482 4.366319 2.303949 2.876864 1.746213 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): 4.5434194 3.5224080 2.2865252 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5606220492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665602898 A.U. after 10 cycles Convg = 0.7764D-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= 6.44D-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= 3.01D-07 9.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-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 -0.014743753 -0.001010590 -0.000430863 2 6 -0.001593511 0.000071625 0.000542157 3 6 0.001587353 0.001238729 0.000005252 4 6 -0.001587234 0.001243272 0.000002025 5 6 0.001592696 0.000070656 0.000547273 6 6 0.014744382 -0.001016663 -0.000426098 7 1 -0.002174183 -0.000508271 -0.000171796 8 1 -0.000237481 -0.000191872 0.000008481 9 1 0.000237346 -0.000192241 0.000008816 10 1 0.001101534 0.000183939 0.000033912 11 1 0.002174260 -0.000509105 -0.000171759 12 1 -0.001101639 0.000184594 0.000033393 13 1 0.000102263 0.000096591 -0.000022553 14 1 0.000039236 0.000120587 0.000033133 15 1 -0.000039617 0.000122198 0.000032595 16 1 -0.000101651 0.000096549 -0.000023967 ------------------------------------------------------------------- Cartesian Forces: Max 0.014744382 RMS 0.003108409 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.35820 # 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 -1.423800 1.191256 -0.190731 2 6 0 -1.377382 0.029441 0.421842 3 6 0 -0.801245 -1.216664 -0.201509 4 6 0 0.800772 -1.216826 -0.201829 5 6 0 1.377389 0.028839 0.421939 6 6 0 1.424269 1.190831 -0.190269 7 1 0 -1.735172 2.088424 0.309715 8 1 0 -1.645758 -0.032266 1.461530 9 1 0 1.645714 -0.033306 1.461614 10 1 0 1.143943 1.299307 -1.220345 11 1 0 1.735972 2.087722 0.310468 12 1 0 -1.143383 1.299301 -1.220830 13 1 0 -1.150338 -2.095853 0.324481 14 1 0 -1.134337 -1.299592 -1.228733 15 1 0 1.133448 -1.299255 -1.229228 16 1 0 1.149882 -2.096378 0.323545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314235 0.000000 3 C 2.487121 1.507740 0.000000 4 C 3.278369 2.585828 1.602017 0.000000 5 C 3.094065 2.754771 2.585810 1.507732 0.000000 6 C 2.848069 3.093987 3.278578 2.487105 1.314238 7 H 1.073457 2.092844 3.472345 4.197305 3.733969 8 H 2.067906 1.075538 2.209456 3.186762 3.197483 9 H 3.694823 3.197526 3.186522 2.209455 1.075539 10 H 2.768590 3.265948 3.339446 2.736067 2.089422 11 H 3.322501 3.733885 4.197447 3.472331 2.092846 12 H 1.073038 2.089418 2.736084 3.339011 3.266046 13 H 3.338459 2.139604 1.082360 2.203752 3.303516 14 H 2.713957 2.133026 1.083060 2.192266 3.286064 15 H 3.717612 3.285686 2.192275 1.083059 2.133002 16 H 4.206763 3.303911 2.203741 1.082362 2.139623 6 7 8 9 10 6 C 0.000000 7 H 3.322308 0.000000 8 H 3.694519 2.414954 0.000000 9 H 2.067914 4.154396 3.291472 0.000000 10 H 1.073036 3.354563 4.092429 3.036534 0.000000 11 H 1.073457 3.471144 4.153960 2.414963 1.820847 12 H 2.768873 1.820850 3.036528 4.092726 2.287327 13 H 4.206645 4.224976 2.407636 3.655828 4.379192 14 H 3.718478 3.769148 3.017479 4.070643 3.456141 15 H 2.713768 4.698265 4.070556 3.017561 2.598598 16 H 3.338418 5.082942 3.656660 2.407762 3.730188 11 12 13 14 15 11 H 0.000000 12 H 3.355170 0.000000 13 H 5.082645 3.730295 0.000000 14 H 4.699118 2.598920 1.745498 0.000000 15 H 3.768993 3.454927 2.874763 2.267786 0.000000 16 H 4.224969 4.378903 2.300220 2.874386 1.745503 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): 4.5559167 3.4639159 2.2654553 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1037204083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667535088 A.U. after 10 cycles Convg = 0.7050D-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= 2.93D-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 -0.012984212 -0.001074400 -0.000367948 2 6 -0.001914602 0.000108240 0.000509411 3 6 0.000943908 0.001233352 -0.000010517 4 6 -0.000943768 0.001237535 -0.000014527 5 6 0.001913869 0.000106909 0.000513701 6 6 0.012984823 -0.001079554 -0.000363001 7 1 -0.001816485 -0.000445551 -0.000137161 8 1 -0.000179456 -0.000144155 0.000032880 9 1 0.000179279 -0.000144567 0.000033172 10 1 0.001068034 0.000112194 -0.000000561 11 1 0.001816507 -0.000446259 -0.000136959 12 1 -0.001068064 0.000112694 -0.000001063 13 1 0.000064731 0.000079515 -0.000042224 14 1 0.000030918 0.000131501 0.000014547 15 1 -0.000031347 0.000133084 0.000013963 16 1 -0.000064136 0.000079464 -0.000043712 ------------------------------------------------------------------- Cartesian Forces: Max 0.012984823 RMS 0.002746223 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.64885 # 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 -1.450529 1.188938 -0.191710 2 6 0 -1.381636 0.029381 0.423084 3 6 0 -0.799576 -1.213971 -0.201552 4 6 0 0.799103 -1.214124 -0.201883 5 6 0 1.381641 0.028776 0.423190 6 6 0 1.450999 1.188503 -0.191238 7 1 0 -1.779511 2.080293 0.307817 8 1 0 -1.649705 -0.035454 1.462695 9 1 0 1.649656 -0.036506 1.462787 10 1 0 1.170680 1.301449 -1.221114 11 1 0 1.780312 2.079573 0.308578 12 1 0 -1.170119 1.301454 -1.221611 13 1 0 -1.148900 -2.093956 0.323164 14 1 0 -1.133641 -1.296044 -1.228550 15 1 0 1.132740 -1.295666 -1.229061 16 1 0 1.148459 -2.094483 0.322188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314264 0.000000 3 C 2.489540 1.508274 0.000000 4 C 3.291755 2.586989 1.598679 0.000000 5 C 3.121741 2.763277 2.586973 1.508266 0.000000 6 C 2.901528 3.121662 3.291971 2.489517 1.314267 7 H 1.073438 2.092326 3.474464 4.214525 3.770268 8 H 2.067816 1.075572 2.209375 3.186964 3.205270 9 H 3.721589 3.205317 3.186720 2.209378 1.075573 10 H 2.818344 3.291787 3.353916 2.739527 2.089961 11 H 3.388489 3.770188 4.214675 3.474447 2.092330 12 H 1.073306 2.089960 2.739559 3.353478 3.291893 13 H 3.336686 2.138390 1.082464 2.201021 3.304487 14 H 2.711197 2.132170 1.083079 2.190036 3.287862 15 H 3.731305 3.287464 2.190044 1.083078 2.132142 16 H 4.218967 3.304899 2.201010 1.082465 2.138411 6 7 8 9 10 6 C 0.000000 7 H 3.388295 0.000000 8 H 3.721281 2.413914 0.000000 9 H 2.067827 4.192133 3.299362 0.000000 10 H 1.073303 3.412895 4.116395 3.036917 0.000000 11 H 1.073438 3.559824 4.191700 2.413930 1.821287 12 H 2.818633 1.821290 3.036911 4.116706 2.340799 13 H 4.218841 4.221642 2.405570 3.655648 4.392496 14 H 3.732205 3.765265 3.016323 4.071422 3.472308 15 H 2.710989 4.715962 4.071324 3.016411 2.597405 16 H 3.336635 5.099212 3.656511 2.405709 3.730232 11 12 13 14 15 11 H 0.000000 12 H 3.413502 0.000000 13 H 5.098906 3.730361 0.000000 14 H 4.716851 2.597764 1.744910 0.000000 15 H 3.765093 3.471059 2.872725 2.266381 0.000000 16 H 4.221631 4.392210 2.297359 2.872328 1.744915 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): 4.5699693 3.4042243 2.2439832 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6296544206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669233286 A.U. after 10 cycles Convg = 0.5822D-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= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 8.89D-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= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-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 -0.011404792 -0.001119659 -0.000316890 2 6 -0.001984562 0.000135311 0.000484482 3 6 0.000592109 0.001217959 -0.000033471 4 6 -0.000591987 0.001221898 -0.000038168 5 6 0.001983890 0.000133742 0.000488026 6 6 0.011405418 -0.001123941 -0.000311733 7 1 -0.001517369 -0.000385344 -0.000107609 8 1 -0.000121373 -0.000104852 0.000050113 9 1 0.000121164 -0.000105296 0.000050360 10 1 0.001018116 0.000051273 -0.000024479 11 1 0.001517363 -0.000385949 -0.000107256 12 1 -0.001018082 0.000051624 -0.000024976 13 1 0.000046110 0.000068131 -0.000055878 14 1 0.000028269 0.000137730 0.000002774 15 1 -0.000028750 0.000139295 0.000002145 16 1 -0.000045525 0.000068079 -0.000057438 ------------------------------------------------------------------- Cartesian Forces: Max 0.011405418 RMS 0.002424064 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 4.93953 # 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 -1.477237 1.186260 -0.192693 2 6 0 -1.386407 0.029383 0.424453 3 6 0 -0.798353 -1.210970 -0.201667 4 6 0 0.797880 -1.211113 -0.202010 5 6 0 1.386411 0.028774 0.424567 6 6 0 1.477709 1.185815 -0.192207 7 1 0 -1.821706 2.072133 0.306108 8 1 0 -1.652422 -0.038065 1.464464 9 1 0 1.652367 -0.039130 1.464563 10 1 0 1.199571 1.302330 -1.222538 11 1 0 1.822508 2.071397 0.306884 12 1 0 -1.199009 1.302343 -1.223050 13 1 0 -1.147683 -2.092091 0.321341 14 1 0 -1.132898 -1.291879 -1.228621 15 1 0 1.131982 -1.291454 -1.229153 16 1 0 1.147260 -2.092620 0.320318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314338 0.000000 3 C 2.491521 1.508745 0.000000 4 C 3.305094 2.588899 1.596234 0.000000 5 C 3.149804 2.772818 2.588885 1.508736 0.000000 6 C 2.954947 3.149725 3.305318 2.491491 1.314341 7 H 1.073421 2.091965 3.476183 4.230853 3.805438 8 H 2.067808 1.075609 2.209328 3.187030 3.212531 9 H 3.747333 3.212580 3.186779 2.209334 1.075610 10 H 2.870428 3.319678 3.369058 2.742303 2.090408 11 H 3.452732 3.805362 4.231012 3.476162 2.091970 12 H 1.073556 2.090409 2.742351 3.368613 3.319792 13 H 3.334730 2.137352 1.082563 2.198917 3.306109 14 H 2.707931 2.131351 1.083098 2.188232 3.289996 15 H 3.744508 3.289576 2.188241 1.083097 2.131320 16 H 4.231102 3.306540 2.198905 1.082565 2.137375 6 7 8 9 10 6 C 0.000000 7 H 3.452538 0.000000 8 H 3.747021 2.413168 0.000000 9 H 2.067821 4.227130 3.304789 0.000000 10 H 1.073553 3.472387 4.141317 3.037277 0.000000 11 H 1.073421 3.644214 4.226696 2.413191 1.821714 12 H 2.870721 1.821717 3.037270 4.141637 2.398581 13 H 4.230968 4.218448 2.404270 3.655391 4.406275 14 H 3.745450 3.761174 3.015736 4.071894 3.488606 15 H 2.707702 4.732337 4.071788 3.015829 2.594673 16 H 3.334669 5.114697 3.656294 2.404423 3.729453 11 12 13 14 15 11 H 0.000000 12 H 3.472997 0.000000 13 H 5.114379 3.729606 0.000000 14 H 4.733268 2.595070 1.744403 0.000000 15 H 3.760984 3.487311 2.870874 2.264880 0.000000 16 H 4.218433 4.405989 2.294943 2.870456 1.744408 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): 4.5856113 3.3444637 2.2225578 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1535003039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670725804 A.U. after 10 cycles Convg = 0.5440D-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= 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 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-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 -0.010003794 -0.001146452 -0.000273219 2 6 -0.001876552 0.000165555 0.000464472 3 6 0.000387955 0.001181325 -0.000062062 4 6 -0.000387903 0.001185135 -0.000067412 5 6 0.001875934 0.000163844 0.000467370 6 6 0.010004469 -0.001149923 -0.000267815 7 1 -0.001269509 -0.000331748 -0.000082321 8 1 -0.000061767 -0.000070459 0.000061890 9 1 0.000061542 -0.000070933 0.000062091 10 1 0.000961763 0.000001555 -0.000039557 11 1 0.001269498 -0.000332272 -0.000081836 12 1 -0.000961680 0.000001767 -0.000040065 13 1 0.000035177 0.000060217 -0.000064648 14 1 0.000026348 0.000140328 -0.000004962 15 1 -0.000026890 0.000141892 -0.000005638 16 1 -0.000034592 0.000060171 -0.000066289 ------------------------------------------------------------------- Cartesian Forces: Max 0.010004469 RMS 0.002135912 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.23022 # 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 -1.503904 1.183214 -0.193678 2 6 0 -1.391347 0.029476 0.425970 3 6 0 -0.797421 -1.207691 -0.201884 4 6 0 0.796949 -1.207824 -0.202244 5 6 0 1.391349 0.028861 0.426090 6 6 0 1.504378 1.182761 -0.193177 7 1 0 -1.861892 2.063975 0.304622 8 1 0 -1.653461 -0.040014 1.466878 9 1 0 1.653398 -0.041096 1.466984 10 1 0 1.230584 1.301921 -1.224607 11 1 0 1.862694 2.063221 0.305417 12 1 0 -1.230019 1.301939 -1.225136 13 1 0 -1.146613 -2.090215 0.319047 14 1 0 -1.132121 -1.287107 -1.228924 15 1 0 1.131186 -1.286629 -1.229480 16 1 0 1.146210 -2.090746 0.317968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314437 0.000000 3 C 2.493114 1.509149 0.000000 4 C 3.318292 2.591178 1.594370 0.000000 5 C 3.177914 2.782697 2.591164 1.509140 0.000000 6 C 3.008282 3.177835 3.318527 2.493077 1.314440 7 H 1.073404 2.091727 3.477563 4.246293 3.839273 8 H 2.067874 1.075649 2.209308 3.186574 3.218517 9 H 3.771643 3.218566 3.186312 2.209317 1.075650 10 H 2.924779 3.349335 3.384808 2.744465 2.090772 11 H 3.515323 3.839198 4.246462 3.477538 2.091734 12 H 1.073785 2.090775 2.744527 3.384349 3.349455 13 H 3.332549 2.136449 1.082659 2.197223 3.308049 14 H 2.704153 2.130555 1.083117 2.186703 3.292226 15 H 3.757221 3.291781 2.186712 1.083116 2.130520 16 H 4.243077 3.308504 2.197210 1.082661 2.136473 6 7 8 9 10 6 C 0.000000 7 H 3.515126 0.000000 8 H 3.771327 2.412685 0.000000 9 H 2.067889 4.259069 3.306860 0.000000 10 H 1.073783 3.533083 4.166845 3.037618 0.000000 11 H 1.073404 3.724586 4.258631 2.412715 1.822118 12 H 2.925076 1.822120 3.037611 4.167175 2.460603 13 H 4.242935 4.215343 2.403691 3.654683 4.420466 14 H 3.758211 3.756871 3.015690 4.071804 3.505063 15 H 2.703902 4.747476 4.071689 3.015788 2.590463 16 H 3.332477 5.129382 3.655633 2.403860 3.727848 11 12 13 14 15 11 H 0.000000 12 H 3.533698 0.000000 13 H 5.129049 3.728024 0.000000 14 H 4.748455 2.590899 1.743963 0.000000 15 H 3.756663 3.503711 2.869155 2.263307 0.000000 16 H 4.215324 4.420175 2.292823 2.868711 1.743968 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): 4.6027773 3.2854407 2.2014946 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6852890594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672037730 A.U. after 10 cycles Convg = 0.4311D-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 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 23 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 1.93D-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 -0.008772429 -0.001157870 -0.000233657 2 6 -0.001656372 0.000203755 0.000446174 3 6 0.000262665 0.001122446 -0.000094400 4 6 -0.000262735 0.001126234 -0.000100401 5 6 0.001655814 0.000201964 0.000448528 6 6 0.008773182 -0.001160597 -0.000227962 7 1 -0.001063729 -0.000284822 -0.000060021 8 1 -0.000001000 -0.000038826 0.000068777 9 1 0.000000776 -0.000039331 0.000068932 10 1 0.000905795 -0.000038750 -0.000046967 11 1 0.001063732 -0.000285287 -0.000059421 12 1 -0.000905680 -0.000038667 -0.000047497 13 1 0.000027300 0.000054294 -0.000069640 14 1 0.000023692 0.000139805 -0.000010173 15 1 -0.000024305 0.000141392 -0.000010898 16 1 -0.000026707 0.000054258 -0.000071377 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773182 RMS 0.001879291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.52091 # 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 -1.530513 1.179796 -0.194659 2 6 0 -1.396131 0.029701 0.427646 3 6 0 -0.796689 -1.204184 -0.202238 4 6 0 0.796215 -1.204303 -0.202617 5 6 0 1.396131 0.029081 0.427773 6 6 0 1.530990 1.179335 -0.194139 7 1 0 -1.900144 2.055842 0.303416 8 1 0 -1.652314 -0.041171 1.469982 9 1 0 1.652243 -0.042273 1.470094 10 1 0 1.263785 1.300192 -1.227315 11 1 0 1.900948 2.055072 0.304237 12 1 0 -1.263215 1.300210 -1.227865 13 1 0 -1.145674 -2.088300 0.316320 14 1 0 -1.131353 -1.281758 -1.229447 15 1 0 1.130393 -1.281218 -1.230034 16 1 0 1.145296 -2.088834 0.315173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314550 0.000000 3 C 2.494377 1.509489 0.000000 4 C 3.331315 2.593527 1.592904 0.000000 5 C 3.205747 2.792262 2.593513 1.509479 0.000000 6 C 3.061503 3.205669 3.331563 2.494333 1.314552 7 H 1.073388 2.091580 3.478658 4.260865 3.871518 8 H 2.068000 1.075693 2.209301 3.185241 3.222444 9 H 3.794047 3.222493 3.184964 2.209313 1.075694 10 H 2.981439 3.380561 3.401210 2.746110 2.091066 11 H 3.576301 3.871445 4.261045 3.478629 2.091588 12 H 1.073993 2.091070 2.746187 3.400731 3.380684 13 H 3.330113 2.135662 1.082753 2.195833 3.310060 14 H 2.699882 2.129786 1.083133 2.185383 3.294367 15 H 3.769484 3.293894 2.185393 1.083132 2.129748 16 H 4.254859 3.310543 2.195820 1.082755 2.135688 6 7 8 9 10 6 C 0.000000 7 H 3.576102 0.000000 8 H 3.793726 2.412417 0.000000 9 H 2.068018 4.287502 3.304557 0.000000 10 H 1.073991 3.595079 4.192647 3.037947 0.000000 11 H 1.073388 3.801092 4.287057 2.412453 1.822491 12 H 2.981741 1.822493 3.037939 4.192986 2.527000 13 H 4.254708 4.212280 2.403821 3.653185 4.435108 14 H 3.770532 3.752370 3.016185 4.070903 3.521811 15 H 2.699607 4.761469 4.070781 3.016290 2.584856 16 H 3.330029 5.143266 3.654193 2.404008 3.725427 11 12 13 14 15 11 H 0.000000 12 H 3.595703 0.000000 13 H 5.142915 3.725630 0.000000 14 H 4.762506 2.585333 1.743592 0.000000 15 H 3.752142 3.520388 2.867590 2.261746 0.000000 16 H 4.212254 4.434807 2.290970 2.867116 1.743597 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): 4.6213425 3.2277676 2.1810321 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2321250336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.673192135 A.U. after 9 cycles Convg = 0.8934D-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= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-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 -0.007698340 -0.001158769 -0.000196316 2 6 -0.001375864 0.000249855 0.000427179 3 6 0.000182973 0.001046818 -0.000128197 4 6 -0.000183210 0.001050684 -0.000134867 5 6 0.001375384 0.000248015 0.000429084 6 6 0.007699187 -0.001160813 -0.000190277 7 1 -0.000892280 -0.000243604 -0.000039953 8 1 0.000059371 -0.000008889 0.000070211 9 1 -0.000059574 -0.000009430 0.000070322 10 1 0.000854021 -0.000071956 -0.000046956 11 1 0.000892312 -0.000244030 -0.000039252 12 1 -0.000853893 -0.000071994 -0.000047518 13 1 0.000020854 0.000049564 -0.000071739 14 1 0.000020198 0.000136685 -0.000013676 15 1 -0.000020896 0.000138319 -0.000014453 16 1 -0.000020244 0.000049545 -0.000073591 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699187 RMS 0.001652925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.81160 # 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 -1.557036 1.176003 -0.195620 2 6 0 -1.400463 0.030108 0.429485 3 6 0 -0.796095 -1.200502 -0.202759 4 6 0 0.795621 -1.200607 -0.203165 5 6 0 1.400461 0.029480 0.429618 6 6 0 1.557516 1.175535 -0.195077 7 1 0 -1.936463 2.047768 0.302565 8 1 0 -1.648468 -0.041377 1.473805 9 1 0 1.648389 -0.042504 1.473923 10 1 0 1.299280 1.297093 -1.230645 11 1 0 1.937271 2.046980 0.303420 12 1 0 -1.298704 1.297106 -1.231220 13 1 0 -1.144878 -2.086328 0.313204 14 1 0 -1.130644 -1.275877 -1.230184 15 1 0 1.129652 -1.275265 -1.230809 16 1 0 1.144528 -2.086867 0.311974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314666 0.000000 3 C 2.495367 1.509766 0.000000 4 C 3.344148 2.595706 1.591716 0.000000 5 C 3.232990 2.800924 2.595692 1.509755 0.000000 6 C 3.114553 3.232913 3.344413 2.495316 1.314669 7 H 1.073373 2.091497 3.479518 4.274574 3.901883 8 H 2.068176 1.075742 2.209294 3.182705 3.223556 9 H 3.814038 3.223604 3.182409 2.209308 1.075743 10 H 3.040474 3.413194 3.418351 2.747343 2.091304 11 H 3.635633 3.901812 4.274769 3.479485 2.091506 12 H 1.074182 2.091310 2.747433 3.417845 3.413320 13 H 3.327398 2.134981 1.082846 2.194692 3.311940 14 H 2.695152 2.129060 1.083146 2.184246 3.296270 15 H 3.781352 3.295763 2.184257 1.083145 2.129018 16 H 4.266429 3.312456 2.194678 1.082849 2.135009 6 7 8 9 10 6 C 0.000000 7 H 3.635427 0.000000 8 H 3.813709 2.412317 0.000000 9 H 2.068197 4.311900 3.296857 0.000000 10 H 1.074180 3.658453 4.218385 3.038270 0.000000 11 H 1.073373 3.873734 4.311445 2.412358 1.822833 12 H 3.040784 1.822834 3.038261 4.218733 2.597985 13 H 4.266268 4.209213 2.404668 3.650593 4.450272 14 H 3.782470 3.747703 3.017232 4.068959 3.539026 15 H 2.694853 4.774395 4.068829 3.017344 2.577945 16 H 3.327300 5.156336 3.651672 2.404875 3.722204 11 12 13 14 15 11 H 0.000000 12 H 3.659093 0.000000 13 H 5.155965 3.722436 0.000000 14 H 4.775503 2.578466 1.743295 0.000000 15 H 3.747456 3.537514 2.866232 2.260296 0.000000 16 H 4.209181 4.449955 2.289407 2.865722 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): 4.6411662 3.1719417 2.1613663 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7996339577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674210672 A.U. after 9 cycles Convg = 0.8936D-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 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-06. 23 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 1.77D-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 -0.006768296 -0.001153846 -0.000160445 2 6 -0.001073837 0.000301713 0.000406328 3 6 0.000131508 0.000961996 -0.000161146 4 6 -0.000131949 0.000966022 -0.000168521 5 6 0.001073463 0.000299824 0.000407866 6 6 0.006769240 -0.001155268 -0.000153997 7 1 -0.000749369 -0.000207305 -0.000022095 8 1 0.000117179 0.000019698 0.000064945 9 1 -0.000117342 0.000019110 0.000065020 10 1 0.000807976 -0.000100084 -0.000039049 11 1 0.000749441 -0.000207712 -0.000021303 12 1 -0.000807856 -0.000100238 -0.000039650 13 1 0.000015353 0.000045603 -0.000071643 14 1 0.000016154 0.000131587 -0.000015924 15 1 -0.000016947 0.000133293 -0.000016755 16 1 -0.000014718 0.000045605 -0.000073632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769240 RMS 0.001455882 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 6.10227 # 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 -1.583421 1.171834 -0.196537 2 6 0 -1.404088 0.030743 0.431475 3 6 0 -0.795600 -1.196703 -0.203476 4 6 0 0.795123 -1.196791 -0.203913 5 6 0 1.404085 0.030108 0.431614 6 6 0 1.583906 1.171362 -0.195966 7 1 0 -1.970802 2.039796 0.302137 8 1 0 -1.641482 -0.040468 1.478335 9 1 0 1.641397 -0.041626 1.478457 10 1 0 1.337144 1.292567 -1.234545 11 1 0 1.971615 2.038990 0.303035 12 1 0 -1.336563 1.292569 -1.235150 13 1 0 -1.144239 -2.084286 0.309752 14 1 0 -1.130045 -1.269534 -1.231127 15 1 0 1.129012 -1.268837 -1.231800 16 1 0 1.143923 -2.084829 0.308424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314781 0.000000 3 C 2.496133 1.509982 0.000000 4 C 3.356771 2.597516 1.590722 0.000000 5 C 3.259341 2.808173 2.597502 1.509970 0.000000 6 C 3.167327 3.259264 3.357058 2.496075 1.314783 7 H 1.073358 2.091456 3.480183 4.287414 3.930073 8 H 2.068391 1.075798 2.209272 3.178692 3.221192 9 H 3.831128 3.221240 3.178373 2.209289 1.075799 10 H 3.101893 3.447054 3.436301 2.748253 2.091500 11 H 3.693212 3.930003 4.287626 3.480145 2.091466 12 H 1.074352 2.091508 2.748357 3.435760 3.447182 13 H 3.324384 2.134406 1.082939 2.193770 3.313528 14 H 2.690020 2.128395 1.083155 2.183285 3.297816 15 H 3.792880 3.297270 2.183297 1.083154 2.128348 16 H 4.277762 3.314083 2.193754 1.082941 2.134436 6 7 8 9 10 6 C 0.000000 7 H 3.692997 0.000000 8 H 3.830789 2.412342 0.000000 9 H 2.068414 4.331746 3.282879 0.000000 10 H 1.074351 3.723204 4.243691 3.038589 0.000000 11 H 1.073358 3.942417 4.331275 2.412389 1.823144 12 H 3.102215 1.823145 3.038579 4.244053 2.673708 13 H 4.277590 4.206105 2.406248 3.646657 4.466011 14 H 3.794083 3.742919 3.018833 4.065772 3.556881 15 H 2.689694 4.786320 4.065631 3.018953 2.569848 16 H 3.324270 5.168567 3.647819 2.406478 3.718184 11 12 13 14 15 11 H 0.000000 12 H 3.723869 0.000000 13 H 5.168172 3.718449 0.000000 14 H 4.787513 2.570416 1.743080 0.000000 15 H 3.742648 3.555260 2.865137 2.259058 0.000000 16 H 4.206065 4.465674 2.288163 2.864586 1.743087 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): 4.6621201 3.1183757 2.1426612 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3925847085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675113737 A.U. after 10 cycles Convg = 0.5161D-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= 9.09D-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 -0.005969392 -0.001146312 -0.000125928 2 6 -0.000778676 0.000356396 0.000383290 3 6 0.000098482 0.000874911 -0.000191014 4 6 -0.000099152 0.000879165 -0.000199142 5 6 0.000778446 0.000354423 0.000384528 6 6 0.005970419 -0.001147161 -0.000118993 7 1 -0.000630852 -0.000175627 -0.000006941 8 1 0.000169964 0.000046767 0.000051682 9 1 -0.000170064 0.000046119 0.000051736 10 1 0.000767504 -0.000124469 -0.000022651 11 1 0.000630971 -0.000176031 -0.000006058 12 1 -0.000767416 -0.000124740 -0.000023285 13 1 0.000010687 0.000042227 -0.000069909 14 1 0.000011879 0.000125139 -0.000017184 15 1 -0.000012780 0.000126939 -0.000018073 16 1 -0.000010020 0.000042253 -0.000072058 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970419 RMS 0.001287079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.39292 # 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 -1.609596 1.167297 -0.197378 2 6 0 -1.406813 0.031651 0.433588 3 6 0 -0.795169 -1.192842 -0.204403 4 6 0 0.794688 -1.192909 -0.204880 5 6 0 1.406808 0.031006 0.433732 6 6 0 1.610085 1.166822 -0.196773 7 1 0 -2.003113 2.031971 0.302178 8 1 0 -1.631076 -0.038305 1.483488 9 1 0 1.630988 -0.039502 1.483614 10 1 0 1.377352 1.286570 -1.238910 11 1 0 2.003935 2.031144 0.303129 12 1 0 -1.376767 1.286553 -1.239552 13 1 0 -1.143769 -2.082161 0.306035 14 1 0 -1.129600 -1.262819 -1.232263 15 1 0 1.128515 -1.262020 -1.232994 16 1 0 1.143493 -2.082708 0.304587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314888 0.000000 3 C 2.496716 1.510140 0.000000 4 C 3.369155 2.598807 1.589857 0.000000 5 C 3.284532 2.813622 2.598793 1.510127 0.000000 6 C 3.219681 3.284455 3.369469 2.496652 1.314890 7 H 1.073346 2.091440 3.480685 4.299377 3.955847 8 H 2.068634 1.075861 2.209224 3.173016 3.214892 9 H 3.844928 3.214942 3.172669 2.209244 1.075862 10 H 3.165577 3.481904 3.455074 2.748915 2.091660 11 H 3.748913 3.955781 4.299612 3.480643 2.091452 12 H 1.074504 2.091669 2.749034 3.454489 3.482035 13 H 3.321053 2.133931 1.083032 2.193039 3.314698 14 H 2.684557 2.127806 1.083161 2.182496 3.298923 15 H 3.804120 3.298329 2.182509 1.083159 2.127754 16 H 4.288822 3.315300 2.193022 1.083035 2.133964 6 7 8 9 10 6 C 0.000000 7 H 3.748684 0.000000 8 H 3.844572 2.412457 0.000000 9 H 2.068659 4.346662 3.262064 0.000000 10 H 1.074502 3.789211 4.268184 3.038904 0.000000 11 H 1.073346 4.007048 4.346168 2.412511 1.823426 12 H 3.165914 1.823427 3.038893 4.268564 2.754120 13 H 4.288639 4.202924 2.408570 3.641212 4.482328 14 H 3.805427 3.738071 3.020963 4.061199 3.575506 15 H 2.684202 4.797314 4.061046 3.021090 2.560716 16 H 3.320921 5.179934 3.642475 2.408827 3.713370 11 12 13 14 15 11 H 0.000000 12 H 3.789912 0.000000 13 H 5.179511 3.713672 0.000000 14 H 4.798611 2.561336 1.742953 0.000000 15 H 3.737775 3.573753 2.864353 2.258116 0.000000 16 H 4.202874 4.481964 2.287262 2.863753 1.742960 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): 4.6841083 3.0673857 2.1250368 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0148213045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.675920204 A.U. after 10 cycles Convg = 0.4947D-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 1.43D-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 9.26D-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= 8.70D-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 -0.005288955 -0.001137484 -0.000092817 2 6 -0.000510723 0.000410642 0.000357777 3 6 0.000077691 0.000790924 -0.000215784 4 6 -0.000078606 0.000795456 -0.000224728 5 6 0.000510686 0.000408518 0.000358766 6 6 0.005290034 -0.001137803 -0.000085299 7 1 -0.000533388 -0.000148590 0.000004960 8 1 0.000215389 0.000071801 0.000029954 9 1 -0.000215401 0.000071074 0.000030014 10 1 0.000731512 -0.000145714 0.000002120 11 1 0.000533558 -0.000149007 0.000005939 12 1 -0.000731483 -0.000146107 0.000001466 13 1 0.000006874 0.000039339 -0.000066921 14 1 0.000007686 0.000117822 -0.000017622 15 1 -0.000008708 0.000119735 -0.000018573 16 1 -0.000006168 0.000039393 -0.000069252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290034 RMS 0.001144879 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.68356 # 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 -1.635480 1.162405 -0.198105 2 6 0 -1.408526 0.032862 0.435777 3 6 0 -0.794779 -1.188965 -0.205543 4 6 0 0.794292 -1.189008 -0.206068 5 6 0 1.408521 0.032206 0.435925 6 6 0 1.635976 1.161930 -0.197459 7 1 0 -2.033402 2.024327 0.302698 8 1 0 -1.617199 -0.034802 1.489107 9 1 0 1.617112 -0.036046 1.489234 10 1 0 1.419746 1.279097 -1.243574 11 1 0 2.034239 2.023478 0.303714 12 1 0 -1.419160 1.279050 -1.244261 13 1 0 -1.143466 -2.079940 0.302141 14 1 0 -1.129340 -1.255843 -1.233568 15 1 0 1.128191 -1.254924 -1.234369 16 1 0 1.143238 -2.080493 0.300550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314984 0.000000 3 C 2.497154 1.510245 0.000000 4 C 3.381272 2.599488 1.589070 0.000000 5 C 3.308367 2.817048 2.599475 1.510231 0.000000 6 C 3.271456 3.308289 3.381618 2.497082 1.314986 7 H 1.073337 2.091438 3.481055 4.310477 3.979087 8 H 2.068894 1.075930 2.209141 3.165611 3.204475 9 H 3.855224 3.204529 3.165234 2.209163 1.075931 10 H 3.231259 3.517449 3.474617 2.749392 2.091789 11 H 3.802645 3.979023 4.310740 3.481008 2.091451 12 H 1.074636 2.091800 2.749525 3.473979 3.517588 13 H 3.317398 2.133553 1.083126 2.192474 3.315373 14 H 2.678859 2.127303 1.083162 2.181876 3.299548 15 H 3.815128 3.298896 2.181891 1.083161 2.127244 16 H 4.299572 3.316030 2.192455 1.083130 2.133588 6 7 8 9 10 6 C 0.000000 7 H 3.802397 0.000000 8 H 3.854843 2.412634 0.000000 9 H 2.068922 4.356519 3.234311 0.000000 10 H 1.074635 3.856236 4.291493 3.039210 0.000000 11 H 1.073337 4.067642 4.355992 2.412694 1.823679 12 H 3.231620 1.823681 3.039198 4.291902 2.838906 13 H 4.299375 4.199642 2.411618 3.634210 4.499159 14 H 3.816559 3.733222 3.023558 4.055188 3.594978 15 H 2.678472 4.807466 4.055020 3.023693 2.550755 16 H 3.317245 5.190433 3.635592 2.411906 3.707779 11 12 13 14 15 11 H 0.000000 12 H 3.856989 0.000000 13 H 5.189977 3.708124 0.000000 14 H 4.808889 2.551430 1.742911 0.000000 15 H 3.732900 3.593066 2.863904 2.257532 0.000000 16 H 4.199580 4.498762 2.286705 2.863246 1.742919 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): 4.7070791 3.0191535 2.1085468 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6687698827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676646895 A.U. after 10 cycles Convg = 0.3861D-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 -0.004713882 -0.001127232 -0.000061094 2 6 -0.000283203 0.000461335 0.000329216 3 6 0.000065001 0.000713571 -0.000233873 4 6 -0.000066168 0.000718418 -0.000243713 5 6 0.000283420 0.000458961 0.000329997 6 6 0.004714966 -0.001127052 -0.000052883 7 1 -0.000454187 -0.000126260 0.000013337 8 1 0.000251310 0.000094023 0.000000694 9 1 -0.000251205 0.000093191 0.000000803 10 1 0.000698242 -0.000163757 0.000033926 11 1 0.000454410 -0.000126703 0.000014424 12 1 -0.000698302 -0.000164284 0.000033283 13 1 0.000003920 0.000036894 -0.000062905 14 1 0.000003790 0.000109939 -0.000017371 15 1 -0.000004944 0.000111984 -0.000018395 16 1 -0.000003167 0.000036974 -0.000065443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714966 RMS 0.001026775 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.97420 # 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 -1.661012 1.157184 -0.198680 2 6 0 -1.409215 0.034392 0.437978 3 6 0 -0.794409 -1.185111 -0.206877 4 6 0 0.793914 -1.185125 -0.207460 5 6 0 1.409211 0.033722 0.438130 6 6 0 1.661514 1.156711 -0.197986 7 1 0 -2.061775 2.016877 0.303672 8 1 0 -1.600059 -0.029941 1.494964 9 1 0 1.599982 -0.031247 1.495091 10 1 0 1.464039 1.270198 -1.248320 11 1 0 2.062631 2.016004 0.304768 12 1 0 -1.463457 1.270110 -1.249062 13 1 0 -1.143319 -2.077610 0.298174 14 1 0 -1.129282 -1.248734 -1.235005 15 1 0 1.128054 -1.247673 -1.235891 16 1 0 1.143147 -2.078169 0.296411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 C 2.497481 1.510302 0.000000 4 C 3.393103 2.599536 1.588323 0.000000 5 C 3.330761 2.818426 2.599525 1.510286 0.000000 6 C 3.322526 3.330679 3.393489 2.497402 1.315069 7 H 1.073332 2.091440 3.481322 4.320768 3.999842 8 H 2.069157 1.076002 2.209016 3.156550 3.190088 9 H 3.862035 3.190151 3.156138 2.209041 1.076002 10 H 3.298554 3.553365 3.494815 2.749740 2.091888 11 H 3.854420 3.999781 4.321064 3.481271 2.091455 12 H 1.074748 2.091900 2.749888 3.494114 3.553519 13 H 3.313421 2.133260 1.083222 2.192046 3.315527 14 H 2.673041 2.126887 1.083160 2.181416 3.299700 15 H 3.825968 3.298979 2.181432 1.083159 2.126822 16 H 4.309981 3.316249 2.192025 1.083226 2.133298 6 7 8 9 10 6 C 0.000000 7 H 3.854145 0.000000 8 H 3.861617 2.412845 0.000000 9 H 2.069188 4.361509 3.200042 0.000000 10 H 1.074746 3.923974 4.313313 3.039498 0.000000 11 H 1.073332 4.124407 4.360936 2.412913 1.823903 12 H 3.298949 1.823905 3.039486 4.313765 2.927496 13 H 4.309767 4.196238 2.415340 3.625729 4.516390 14 H 3.827547 3.728443 3.026519 4.047787 3.615316 15 H 2.672619 4.816903 4.047597 3.026661 2.540220 16 H 3.313244 5.200095 3.627251 2.415663 3.701450 11 12 13 14 15 11 H 0.000000 12 H 3.924798 0.000000 13 H 5.199599 3.701845 0.000000 14 H 4.818477 2.540954 1.742949 0.000000 15 H 3.728090 3.613217 2.863788 2.257336 0.000000 16 H 4.196162 4.515955 2.286466 2.863063 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): 4.7310359 2.9736873 2.0931582 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3548892246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.677307970 A.U. after 10 cycles Convg = 0.2838D-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 4.56D-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= 7.56D-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 -0.004230129 -0.001114576 -0.000030542 2 6 -0.000103199 0.000505754 0.000296755 3 6 0.000057441 0.000644705 -0.000244347 4 6 -0.000058863 0.000649892 -0.000255183 5 6 0.000103742 0.000502997 0.000297363 6 6 0.004231153 -0.001113914 -0.000021512 7 1 -0.000390663 -0.000108512 0.000018411 8 1 0.000276130 0.000112631 -0.000033536 9 1 -0.000275878 0.000111663 -0.000033319 10 1 0.000665712 -0.000178171 0.000069982 11 1 0.000390941 -0.000108993 0.000019627 12 1 -0.000665894 -0.000178850 0.000069399 13 1 0.000001804 0.000034874 -0.000058031 14 1 0.000000364 0.000101663 -0.000016578 15 1 -0.000001666 0.000103860 -0.000017689 16 1 -0.000000996 0.000034976 -0.000060802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231153 RMS 0.000929362 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.26485 # 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 -1.686167 1.151662 -0.199069 2 6 0 -1.408961 0.036239 0.440120 3 6 0 -0.794046 -1.181298 -0.208375 4 6 0 0.793541 -1.181279 -0.209028 5 6 0 1.408962 0.035552 0.440275 6 6 0 1.686675 1.151194 -0.198317 7 1 0 -2.088449 2.009607 0.305049 8 1 0 -1.580101 -0.023781 1.500797 9 1 0 1.580045 -0.025164 1.500922 10 1 0 1.509857 1.259982 -1.252911 11 1 0 2.089330 2.008704 0.306241 12 1 0 -1.509289 1.259838 -1.253718 13 1 0 -1.143299 -2.075154 0.294242 14 1 0 -1.129424 -1.241622 -1.236532 15 1 0 1.128099 -1.240396 -1.237521 16 1 0 1.143194 -2.075722 0.292274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315133 0.000000 3 C 2.497733 1.510319 0.000000 4 C 3.404653 2.598992 1.587587 0.000000 5 C 3.351759 2.817922 2.598983 1.510302 0.000000 6 C 3.372843 3.351669 3.405084 2.497645 1.315136 7 H 1.073329 2.091442 3.481517 4.330346 4.018341 8 H 2.069411 1.076070 2.208845 3.146026 3.172179 9 H 3.865622 3.172259 3.145577 2.208873 1.076071 10 H 3.367030 3.589345 3.515519 2.750010 2.091958 11 H 3.904388 4.018281 4.330682 3.481460 2.091459 12 H 1.074836 2.091972 2.750174 3.514748 3.589523 13 H 3.309140 2.133035 1.083319 2.191722 3.315183 14 H 2.667228 2.126554 1.083155 2.181101 3.299433 15 H 3.836720 3.298628 2.181118 1.083154 2.126482 16 H 4.320036 3.315981 2.191699 1.083324 2.133076 6 7 8 9 10 6 C 0.000000 7 H 3.904077 0.000000 8 H 3.865149 2.413068 0.000000 9 H 2.069445 4.362138 3.160146 0.000000 10 H 1.074834 3.992116 4.333451 3.039757 0.000000 11 H 1.073329 4.177780 4.361501 2.413142 1.824097 12 H 3.367471 1.824099 3.039745 4.333965 3.019146 13 H 4.319802 4.192696 2.419649 3.615956 4.533878 14 H 3.838473 3.723801 3.029723 4.039140 3.636495 15 H 2.666768 4.825787 4.038921 3.029870 2.529400 16 H 3.308933 5.208992 3.617641 2.420012 3.694450 11 12 13 14 15 11 H 0.000000 12 H 3.993036 0.000000 13 H 5.208449 3.694902 0.000000 14 H 4.827541 2.530197 1.743054 0.000000 15 H 3.723415 3.634177 2.863978 2.257524 0.000000 16 H 4.192602 4.533400 2.286494 2.863174 1.743064 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): 4.7560390 2.9308103 2.0787479 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0714484982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.677914554 A.U. after 10 cycles Convg = 0.2538D-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 8.49D-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= 7.31D-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 -0.003822809 -0.001098519 -0.000000958 2 6 0.000027496 0.000541973 0.000259729 3 6 0.000052850 0.000584884 -0.000247070 4 6 -0.000054528 0.000590435 -0.000259028 5 6 -0.000026546 0.000538670 0.000260202 6 6 0.003823701 -0.001097377 0.000009031 7 1 -0.000340370 -0.000094892 0.000020846 8 1 0.000289055 0.000127016 -0.000069189 9 1 -0.000288627 0.000125874 -0.000068786 10 1 0.000632122 -0.000188501 0.000106734 11 1 0.000340702 -0.000095422 0.000022216 12 1 -0.000632458 -0.000189356 0.000106273 13 1 0.000000459 0.000033251 -0.000052472 14 1 -0.000002471 0.000093113 -0.000015400 15 1 0.000001008 0.000095483 -0.000016620 16 1 0.000000416 0.000033368 -0.000055508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823701 RMS 0.000848652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.55552 # 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 -1.710966 1.145869 -0.199245 2 6 0 -1.407922 0.038389 0.442131 3 6 0 -0.793684 -1.177533 -0.209997 4 6 0 0.793165 -1.177475 -0.210733 5 6 0 1.407931 0.037678 0.442290 6 6 0 1.711479 1.145408 -0.198424 7 1 0 -2.113738 2.002470 0.306761 8 1 0 -1.557924 -0.016437 1.506346 9 1 0 1.557904 -0.017918 1.506469 10 1 0 1.556800 1.248596 -1.257118 11 1 0 2.114650 2.001534 0.308069 12 1 0 -1.556257 1.248378 -1.258004 13 1 0 -1.143372 -2.072557 0.290449 14 1 0 -1.129752 -1.234627 -1.238105 15 1 0 1.128310 -1.233205 -1.239216 16 1 0 1.143344 -2.073136 0.288237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315185 0.000000 3 C 2.497943 1.510306 0.000000 4 C 3.415952 2.597949 1.586849 0.000000 5 C 3.371523 2.815852 2.597945 1.510289 0.000000 6 C 3.422445 3.371418 3.416435 2.497846 1.315188 7 H 1.073328 2.091439 3.481666 4.339347 4.034962 8 H 2.069642 1.076132 2.208628 3.134324 3.151419 9 H 3.866442 3.151524 3.133835 2.208660 1.076132 10 H 3.436269 3.625138 3.536571 2.750251 2.092002 11 H 3.952831 4.034901 4.339731 3.481605 2.091458 12 H 1.074902 2.092018 2.750433 3.535721 3.625355 13 H 3.304577 2.132858 1.083418 2.191467 3.314406 14 H 2.661541 2.126298 1.083147 2.180910 3.298836 15 H 3.847470 3.297932 2.180929 1.083146 2.126216 16 H 4.329748 3.315295 2.191442 1.083423 2.132903 6 7 8 9 10 6 C 0.000000 7 H 3.952474 0.000000 8 H 3.865892 2.413280 0.000000 9 H 2.069679 4.359153 3.115829 0.000000 10 H 1.074899 4.060406 4.351845 3.039979 0.000000 11 H 1.073328 4.228388 4.358426 2.413362 1.824260 12 H 3.436773 1.824262 3.039966 4.352449 3.113057 13 H 4.329488 4.189000 2.424436 3.605154 4.551477 14 H 3.849428 3.719360 3.033040 4.029462 3.658459 15 H 2.661041 4.834306 4.029205 3.033193 2.518583 16 H 3.304337 5.217230 3.607028 2.424844 3.686865 11 12 13 14 15 11 H 0.000000 12 H 4.061452 0.000000 13 H 5.216630 3.687382 0.000000 14 H 4.836273 2.519448 1.743212 0.000000 15 H 3.718937 3.655887 2.864424 2.258063 0.000000 16 H 4.188886 4.550952 2.286717 2.863526 1.743222 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): 4.7822002 2.8901911 2.0651213 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8147916229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678474739 A.U. after 10 cycles Convg = 0.2627D-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 1.72D-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 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-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= 7.07D-15 1.42D-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 -0.003476924 -0.001078447 0.000027609 2 6 0.000111120 0.000568971 0.000218134 3 6 0.000049695 0.000533787 -0.000242616 4 6 -0.000051631 0.000539734 -0.000255865 5 6 -0.000109674 0.000564925 0.000218518 6 6 0.003477603 -0.001076806 0.000038716 7 1 -0.000300973 -0.000084700 0.000021504 8 1 0.000290253 0.000136912 -0.000102713 9 1 -0.000289621 0.000135551 -0.000102035 10 1 0.000596180 -0.000194522 0.000140762 11 1 0.000301357 -0.000085289 0.000023059 12 1 -0.000596699 -0.000195584 0.000140500 13 1 -0.000000221 0.000031973 -0.000046448 14 1 -0.000004649 0.000084418 -0.000013988 15 1 0.000003006 0.000086989 -0.000015346 16 1 0.000001178 0.000032090 -0.000049790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477603 RMS 0.000780596 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 7.84620 # 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 -1.735468 1.139831 -0.199193 2 6 0 -1.406303 0.040816 0.443951 3 6 0 -0.793317 -1.173804 -0.211697 4 6 0 0.792783 -1.173701 -0.212533 5 6 0 1.406324 0.040076 0.444113 6 6 0 1.735983 1.139382 -0.198289 7 1 0 -2.138011 1.995400 0.308738 8 1 0 -1.534207 -0.008059 1.511387 9 1 0 1.534242 -0.009665 1.511507 10 1 0 1.604477 1.236209 -1.260752 11 1 0 2.138963 1.994424 0.310184 12 1 0 -1.603977 1.235895 -1.261732 13 1 0 -1.143496 -2.069800 0.286879 14 1 0 -1.130240 -1.227843 -1.239682 15 1 0 1.128656 -1.226191 -1.240940 16 1 0 1.143561 -2.070395 0.284377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315225 0.000000 3 C 2.498141 1.510274 0.000000 4 C 3.427048 2.596536 1.586100 0.000000 5 C 3.390304 2.812627 2.596539 1.510255 0.000000 6 C 3.471451 3.390174 3.427589 2.498035 1.315229 7 H 1.073329 2.091430 3.481797 4.347928 4.050177 8 H 2.069841 1.076182 2.208369 3.121778 3.128596 9 H 3.865079 3.128743 3.121247 2.208405 1.076182 10 H 3.505913 3.660570 3.557822 2.750505 2.092024 11 H 4.000125 4.050109 4.348367 3.481730 2.091452 12 H 1.074945 2.092042 2.750707 3.556884 3.660847 13 H 3.299762 2.132707 1.083519 2.191251 3.313289 14 H 2.656087 2.126106 1.083139 2.180822 3.298021 15 H 3.858303 3.296996 2.180841 1.083138 2.126013 16 H 4.339147 3.314284 2.191223 1.083524 2.132756 6 7 8 9 10 6 C 0.000000 7 H 3.999710 0.000000 8 H 3.864422 2.413461 0.000000 9 H 2.069881 4.353434 3.068450 0.000000 10 H 1.074941 4.128667 4.368558 3.040157 0.000000 11 H 1.073329 4.276974 4.352586 2.413552 1.824392 12 H 3.506502 1.824395 3.040144 4.369289 3.208454 13 H 4.338852 4.185140 2.429578 3.593627 4.569050 14 H 3.860504 3.715172 3.036353 4.019013 3.681125 15 H 2.655541 4.842651 4.018705 3.036511 2.508030 16 H 3.299484 5.224940 3.595723 2.430039 3.678791 11 12 13 14 15 11 H 0.000000 12 H 4.129877 0.000000 13 H 5.224270 3.679382 0.000000 14 H 4.844871 2.508967 1.743403 0.000000 15 H 3.714709 3.678258 2.865063 2.258897 0.000000 16 H 4.185002 4.568475 2.287058 2.864056 1.743414 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): 4.8096706 2.8514005 2.0520428 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5799537783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678993978 A.U. after 10 cycles Convg = 0.2726D-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 -0.003178333 -0.001054129 0.000054751 2 6 0.000152612 0.000586484 0.000172872 3 6 0.000046953 0.000490571 -0.000232046 4 6 -0.000049151 0.000496962 -0.000246814 5 6 -0.000150576 0.000581461 0.000173223 6 6 0.003178722 -0.001051944 0.000067161 7 1 -0.000270270 -0.000077151 0.000021189 8 1 0.000280794 0.000142412 -0.000131341 9 1 -0.000279938 0.000140780 -0.000130285 10 1 0.000557247 -0.000196318 0.000169452 11 1 0.000270701 -0.000077815 0.000022964 12 1 -0.000557973 -0.000197625 0.000169479 13 1 -0.000000363 0.000030961 -0.000040218 14 1 -0.000006154 0.000075737 -0.000012466 15 1 0.000004309 0.000078549 -0.000014000 16 1 0.000001420 0.000031064 -0.000043921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178722 RMS 0.000721570 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 8.13690 # 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 -1.759756 1.133567 -0.198908 2 6 0 -1.404328 0.043491 0.445531 3 6 0 -0.792948 -1.170089 -0.213433 4 6 0 0.792394 -1.169934 -0.214389 5 6 0 1.404369 0.042712 0.445697 6 6 0 1.760272 1.133133 -0.197904 7 1 0 -2.161657 1.988316 0.310912 8 1 0 -1.509633 0.001187 1.515750 9 1 0 1.509750 -0.000579 1.515869 10 1 0 1.652533 1.222991 -1.263673 11 1 0 2.162655 1.987290 0.312527 12 1 0 -1.652097 1.222551 -1.264763 13 1 0 -1.143633 -2.066870 0.283598 14 1 0 -1.130856 -1.221335 -1.241228 15 1 0 1.129101 -1.219408 -1.242664 16 1 0 1.143806 -2.067486 0.280745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315256 0.000000 3 C 2.498352 1.510230 0.000000 4 C 3.437998 2.594896 1.585343 0.000000 5 C 3.408397 2.808697 2.594907 1.510211 0.000000 6 C 3.520028 3.408228 3.438606 2.498235 1.315260 7 H 1.073330 2.091415 3.481929 4.356249 4.064491 8 H 2.070000 1.076219 2.208076 3.108735 3.104537 9 H 3.862178 3.104741 3.108160 2.208118 1.076219 10 H 3.575673 3.695538 3.579136 2.750805 2.092031 11 H 4.046693 4.064408 4.356750 3.481856 2.091439 12 H 1.074968 2.092051 2.751029 3.578102 3.695900 13 H 3.294725 2.132558 1.083620 2.191046 3.311936 14 H 2.650945 2.125964 1.083130 2.180810 3.297104 15 H 3.869291 3.295933 2.180831 1.083129 2.125860 16 H 4.348273 3.313059 2.191015 1.083626 2.132613 6 7 8 9 10 6 C 0.000000 7 H 4.046204 0.000000 8 H 3.861372 2.413597 0.000000 9 H 2.070044 4.345901 3.019384 0.000000 10 H 1.074963 4.196795 4.383753 3.040290 0.000000 11 H 1.073330 4.324313 4.344888 2.413698 1.824496 12 H 3.576373 1.824500 3.040276 4.384659 3.304630 13 H 4.347933 4.181107 2.434956 3.581688 4.586477 14 H 3.871778 3.711273 3.039565 4.008071 3.704388 15 H 2.650349 4.850998 4.007695 3.039727 2.497947 16 H 3.294404 5.232258 3.584046 2.435478 3.670323 11 12 13 14 15 11 H 0.000000 12 H 4.198214 0.000000 13 H 5.231499 3.671001 0.000000 14 H 4.853519 2.498965 1.743613 0.000000 15 H 3.710764 3.701178 2.865830 2.259959 0.000000 16 H 4.180942 4.585849 2.287440 2.864692 1.743624 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): 4.8386243 2.8139748 2.0392680 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3613656658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679475680 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+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 -0.002914571 -0.001025548 0.000079761 2 6 0.000158557 0.000594749 0.000125628 3 6 0.000044007 0.000454131 -0.000216659 4 6 -0.000046481 0.000461047 -0.000233262 5 6 -0.000155835 0.000588471 0.000126013 6 6 0.002914600 -0.001022741 0.000093703 7 1 -0.000246216 -0.000071526 0.000020497 8 1 0.000262442 0.000143893 -0.000153377 9 1 -0.000261345 0.000141924 -0.000151828 10 1 0.000515316 -0.000194229 0.000191206 11 1 0.000246689 -0.000072285 0.000022534 12 1 -0.000516265 -0.000195829 0.000191621 13 1 -0.000000095 0.000030127 -0.000034043 14 1 -0.000007020 0.000067255 -0.000010926 15 1 0.000004941 0.000070365 -0.000012684 16 1 0.000001276 0.000030197 -0.000038185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914600 RMS 0.000668657 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.42760 # 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 -1.783924 1.127090 -0.198396 2 6 0 -1.402222 0.046381 0.446841 3 6 0 -0.792580 -1.166359 -0.215165 4 6 0 0.792002 -1.166143 -0.216268 5 6 0 1.402291 0.045550 0.447014 6 6 0 1.784436 1.126676 -0.197271 7 1 0 -2.185045 1.981132 0.313224 8 1 0 -1.484847 0.011137 1.519328 9 1 0 1.485078 0.009165 1.519449 10 1 0 1.700649 1.209099 -1.265794 11 1 0 2.186098 1.980045 0.315045 12 1 0 -1.700306 1.208499 -1.267016 13 1 0 -1.143743 -2.063752 0.280644 14 1 0 -1.131567 -1.215138 -1.242715 15 1 0 1.129602 -1.212881 -1.244368 16 1 0 1.144046 -2.064399 0.277364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315279 0.000000 3 C 2.498591 1.510183 0.000000 4 C 3.448860 2.593173 1.584582 0.000000 5 C 3.426113 2.804512 2.593195 1.510164 0.000000 6 C 3.568360 3.425887 3.449542 2.498460 1.315284 7 H 1.073331 2.091394 3.482076 4.364460 4.078401 8 H 2.070114 1.076242 2.207759 3.095533 3.080034 9 H 3.858383 3.080320 3.094910 2.207808 1.076241 10 H 3.645314 3.729992 3.600391 2.751167 2.092027 11 H 4.092949 4.078292 4.365032 3.481996 2.091421 12 H 1.074973 2.092051 2.751419 3.599249 3.730477 13 H 3.289496 2.132392 1.083723 2.190829 3.310456 14 H 2.646168 2.125861 1.083121 2.180852 3.296203 15 H 3.880484 3.294854 2.180873 1.083120 2.125742 16 H 4.357173 3.311736 2.190794 1.083730 2.132453 6 7 8 9 10 6 C 0.000000 7 H 4.092368 0.000000 8 H 3.857376 2.413679 0.000000 9 H 2.070163 4.337445 2.969925 0.000000 10 H 1.074968 4.264733 4.397659 3.040378 0.000000 11 H 1.073331 4.371143 4.336212 2.413791 1.824574 12 H 3.646159 1.824579 3.040363 4.398802 3.400955 13 H 4.356772 4.176896 2.440462 3.569639 4.603650 14 H 3.883313 3.707682 3.042604 3.996911 3.728124 15 H 2.645514 4.859495 3.996446 3.042770 2.488482 16 H 3.289124 5.239318 3.572311 2.441055 3.661548 11 12 13 14 15 11 H 0.000000 12 H 4.266420 0.000000 13 H 5.238446 3.662327 0.000000 14 H 4.862377 2.489592 1.743823 0.000000 15 H 3.707119 3.724510 2.866661 2.261171 0.000000 16 H 4.176700 4.602967 2.287791 2.865362 1.743835 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): 4.8692418 2.7774688 2.0265688 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1534570894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679921858 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+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. 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= 6.52D-15 1.35D-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 -0.002675329 -0.000992761 0.000101809 2 6 0.000136479 0.000594338 0.000078542 3 6 0.000040542 0.000423234 -0.000197814 4 6 -0.000043323 0.000430804 -0.000216688 5 6 -0.000132970 0.000586464 0.000079039 6 6 0.002674945 -0.000989211 0.000117577 7 1 -0.000226953 -0.000067244 0.000019776 8 1 0.000237395 0.000141913 -0.000168127 9 1 -0.000236046 0.000139529 -0.000165954 10 1 0.000470904 -0.000188765 0.000205335 11 1 0.000227464 -0.000068125 0.000022123 12 1 -0.000472087 -0.000190719 0.000206253 13 1 0.000000459 0.000029373 -0.000028149 14 1 -0.000007322 0.000059146 -0.000009419 15 1 0.000004962 0.000062635 -0.000011466 16 1 0.000000879 0.000029389 -0.000032838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675329 RMS 0.000619722 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.71831 # 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 -1.808056 1.120406 -0.197672 2 6 0 -1.400191 0.049455 0.447867 3 6 0 -0.792217 -1.162580 -0.216860 4 6 0 0.791610 -1.162291 -0.218145 5 6 0 1.400300 0.048554 0.448049 6 6 0 1.808558 1.120018 -0.196399 7 1 0 -2.208497 1.973765 0.315619 8 1 0 -1.460423 0.021637 1.522071 9 1 0 1.460809 0.019397 1.522200 10 1 0 1.748541 1.194677 -1.267082 11 1 0 2.209617 1.972603 0.317696 12 1 0 -1.748330 1.193868 -1.268460 13 1 0 -1.143793 -2.060438 0.278040 14 1 0 -1.132341 -1.209264 -1.244123 15 1 0 1.130115 -1.206600 -1.246046 16 1 0 1.144255 -2.061128 0.274229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315299 0.000000 3 C 2.498864 1.510140 0.000000 4 C 3.459681 2.591504 1.583828 0.000000 5 C 3.443744 2.800491 2.591539 1.510120 0.000000 6 C 3.616614 3.443437 3.460448 2.498718 1.315304 7 H 1.073333 2.091368 3.482247 4.372688 4.092358 8 H 2.070183 1.076251 2.207431 3.082481 3.055811 9 H 3.854304 3.056210 3.081806 2.207491 1.076250 10 H 3.714639 3.763921 3.621475 2.751597 2.092019 11 H 4.139268 4.092207 4.373342 3.482158 2.091400 12 H 1.074965 2.092047 2.751883 3.620213 3.764573 13 H 3.284101 2.132189 1.083827 2.190583 3.308951 14 H 2.641782 2.125781 1.083112 2.180923 3.295424 15 H 3.891902 3.293853 2.180945 1.083111 2.125645 16 H 4.365890 3.310425 2.190543 1.083835 2.132259 6 7 8 9 10 6 C 0.000000 7 H 4.138572 0.000000 8 H 3.853027 2.413700 0.000000 9 H 2.070237 4.328880 2.921233 0.000000 10 H 1.074959 4.332445 4.410538 3.040422 0.000000 11 H 1.073332 4.418115 4.327352 2.413826 1.824631 12 H 3.715672 1.824637 3.040408 4.411999 3.496871 13 H 4.365406 4.172506 2.445998 3.557752 4.620473 14 H 3.895146 3.704401 3.045420 3.985797 3.752192 15 H 2.641060 4.868250 3.985214 3.045590 2.479723 16 H 3.283669 5.246239 3.560810 2.446676 3.652543 11 12 13 14 15 11 H 0.000000 12 H 4.334473 0.000000 13 H 5.245222 3.653441 0.000000 14 H 4.871574 2.480943 1.744020 0.000000 15 H 3.703774 3.748092 2.867496 2.262458 0.000000 16 H 4.172274 4.619733 2.288051 2.865999 1.744034 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): 4.9016944 2.7414937 2.0137516 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9511017167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680333696 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 6.75D-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 -0.002452614 -0.000955869 0.000120120 2 6 0.000094398 0.000586085 0.000033831 3 6 0.000036463 0.000396577 -0.000176794 4 6 -0.000039611 0.000405001 -0.000198551 5 6 -0.000089989 0.000576190 0.000034529 6 6 0.002451784 -0.000951396 0.000138120 7 1 -0.000210845 -0.000063863 0.000019162 8 1 0.000208052 0.000137138 -0.000175714 9 1 -0.000206437 0.000134233 -0.000172756 10 1 0.000424912 -0.000180523 0.000211884 11 1 0.000211390 -0.000064909 0.000021885 12 1 -0.000426338 -0.000182913 0.000213443 13 1 0.000001190 0.000028612 -0.000022703 14 1 -0.000007171 0.000051552 -0.000007973 15 1 0.000004466 0.000055534 -0.000010395 16 1 0.000000351 0.000028551 -0.000028089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452614 RMS 0.000573332 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.00902 # 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 -1.832221 1.113519 -0.196761 2 6 0 -1.398417 0.052682 0.448609 3 6 0 -0.791865 -1.158717 -0.218487 4 6 0 0.791223 -1.158340 -0.220002 5 6 0 1.398580 0.051687 0.448804 6 6 0 1.832705 1.113166 -0.195304 7 1 0 -2.232277 1.966144 0.318052 8 1 0 -1.436842 0.032553 1.523981 9 1 0 1.437440 0.029960 1.524127 10 1 0 1.795958 1.179851 -1.267543 11 1 0 2.233475 1.964886 0.320449 12 1 0 -1.795927 1.178767 -1.269111 13 1 0 -1.143752 -2.056922 0.275791 14 1 0 -1.133150 -1.203706 -1.245433 15 1 0 1.130595 -1.200530 -1.247699 16 1 0 1.144413 -2.057671 0.271307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315318 0.000000 3 C 2.499173 1.510103 0.000000 4 C 3.470495 2.590007 1.583089 0.000000 5 C 3.461548 2.796997 2.590059 1.510083 0.000000 6 C 3.664926 3.461127 3.471362 2.499006 1.315324 7 H 1.073334 2.091340 3.482444 4.381033 4.106746 8 H 2.070208 1.076246 2.207106 3.069850 3.032490 9 H 3.850485 3.033041 3.069113 2.207179 1.076244 10 H 3.783472 3.797331 3.642286 2.752085 2.092011 11 H 4.185955 4.106530 4.381784 3.482344 2.091377 12 H 1.074947 2.092044 2.752414 3.640885 3.798213 13 H 3.278565 2.131936 1.083932 2.190294 3.307509 14 H 2.637792 2.125713 1.083105 2.181004 3.294861 15 H 3.903534 3.293009 2.181027 1.083104 2.125556 16 H 4.374458 3.309232 2.190249 1.083940 2.132017 6 7 8 9 10 6 C 0.000000 7 H 4.185114 0.000000 8 H 3.848845 2.413660 0.000000 9 H 2.070269 4.320908 2.874283 0.000000 10 H 1.074939 4.399891 4.422657 3.040429 0.000000 11 H 1.073334 4.465753 4.318985 2.413805 1.824669 12 H 3.784750 1.824678 3.040414 4.424545 3.591886 13 H 4.373863 4.167941 2.451487 3.546261 4.636860 14 H 3.907296 3.701420 3.047986 3.974962 3.776441 15 H 2.636984 4.877326 3.974222 3.048160 2.471703 16 H 3.278060 5.253124 3.549804 2.452269 3.643367 11 12 13 14 15 11 H 0.000000 12 H 4.402359 0.000000 13 H 5.251914 3.644412 0.000000 14 H 4.881202 2.473058 1.744194 0.000000 15 H 3.700715 3.771744 2.868289 2.263749 0.000000 16 H 4.167666 4.636057 2.288170 2.866540 1.744208 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): 4.9361305 2.7057428 2.0006683 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7499319545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680711994 A.U. after 10 cycles Convg = 0.2831D-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 5.74D-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 -0.002240687 -0.000915071 0.000134117 2 6 0.000040442 0.000571105 -0.000006549 3 6 0.000031825 0.000372813 -0.000154716 4 6 -0.000035444 0.000382396 -0.000180221 5 6 -0.000034994 0.000558632 -0.000005553 6 6 0.002239399 -0.000909409 0.000154919 7 1 -0.000196508 -0.000061054 0.000018641 8 1 0.000176801 0.000130287 -0.000176905 9 1 -0.000174900 0.000126722 -0.000172954 10 1 0.000378482 -0.000170142 0.000211490 11 1 0.000197087 -0.000062326 0.000021828 12 1 -0.000380161 -0.000173083 0.000213869 13 1 0.000002003 0.000027772 -0.000017787 14 1 -0.000006708 0.000044556 -0.000006592 15 1 0.000003562 0.000049192 -0.000009506 16 1 -0.000000199 0.000027610 -0.000024083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240687 RMS 0.000528622 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.29973 # 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 -1.856463 1.106428 -0.195693 2 6 0 -1.397043 0.056038 0.449080 3 6 0 -0.791530 -1.154741 -0.220021 4 6 0 0.790843 -1.154253 -0.221835 5 6 0 1.397282 0.054914 0.449293 6 6 0 1.856919 1.106122 -0.194002 7 1 0 -2.256568 1.958212 0.320476 8 1 0 -1.414477 0.043776 1.525099 9 1 0 1.415359 0.040710 1.525275 10 1 0 1.842682 1.164730 -1.267220 11 1 0 2.257866 1.956830 0.323286 12 1 0 -1.842898 1.163281 -1.269024 13 1 0 -1.143593 -2.053200 0.273900 14 1 0 -1.133978 -1.198449 -1.246629 15 1 0 1.130997 -1.194612 -1.249341 16 1 0 1.144511 -2.054033 0.268542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315339 0.000000 3 C 2.499511 1.510075 0.000000 4 C 3.481320 2.588779 1.582375 0.000000 5 C 3.479733 2.794325 2.588850 1.510055 0.000000 6 C 3.713382 3.479151 3.482307 2.499317 1.315345 7 H 1.073336 2.091312 3.482663 4.389561 4.121862 8 H 2.070194 1.076230 2.206796 3.057857 3.010559 9 H 3.847376 3.011318 3.057045 2.206887 1.076227 10 H 3.851654 3.830235 3.662737 2.752612 2.092006 11 H 4.233228 4.121552 4.390429 3.482549 2.091355 12 H 1.074921 2.092045 2.752999 3.661169 3.831429 13 H 3.272911 2.131622 1.084037 2.189956 3.306200 14 H 2.634181 2.125646 1.083100 2.181076 3.294594 15 H 3.915339 3.292377 2.181101 1.083098 2.125461 16 H 4.382906 3.308246 2.189903 1.084046 2.131718 6 7 8 9 10 6 C 0.000000 7 H 4.232200 0.000000 8 H 3.845246 2.413565 0.000000 9 H 2.070263 4.314093 2.829838 0.000000 10 H 1.074911 4.467017 4.434260 3.040403 0.000000 11 H 1.073336 4.514435 4.311639 2.413734 1.824694 12 H 3.853256 1.824704 3.040387 4.436723 3.685580 13 H 4.382159 4.163208 2.456865 3.535341 4.652737 14 H 3.919762 3.698721 3.050292 3.964605 3.800729 15 H 2.633264 4.886739 3.963655 3.050472 2.464409 16 H 3.272316 5.260051 3.539513 2.457781 3.634066 11 12 13 14 15 11 H 0.000000 12 H 4.470059 0.000000 13 H 5.258584 3.635298 0.000000 14 H 4.891321 2.465936 1.744334 0.000000 15 H 3.697915 3.795273 2.869006 2.264980 0.000000 16 H 4.162881 4.651863 2.288111 2.866928 1.744349 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): 4.9726659 2.6700058 1.9872223 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5465629337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681057478 A.U. after 10 cycles Convg = 0.2751D-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= 4.40D-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. 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 1.17D-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 -0.002035839 -0.000870749 0.000143480 2 6 -0.000017654 0.000550815 -0.000041167 3 6 0.000026774 0.000350593 -0.000132440 4 6 -0.000031032 0.000361786 -0.000162933 5 6 0.000024329 0.000534997 -0.000039762 6 6 0.002034102 -0.000863509 0.000167916 7 1 -0.000182843 -0.000058558 0.000018106 8 1 0.000145813 0.000122100 -0.000172983 9 1 -0.000143594 0.000117676 -0.000167741 10 1 0.000332827 -0.000158264 0.000205286 11 1 0.000183463 -0.000060146 0.000021884 12 1 -0.000334774 -0.000161922 0.000208736 13 1 0.000002830 0.000026809 -0.000013396 14 1 -0.000006094 0.000038167 -0.000005253 15 1 0.000002368 0.000043691 -0.000008825 16 1 -0.000000675 0.000026514 -0.000020909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035839 RMS 0.000485138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.59043 # 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 -1.880800 1.099132 -0.194504 2 6 0 -1.396166 0.059505 0.449299 3 6 0 -0.791220 -1.150631 -0.221438 4 6 0 0.790474 -1.149998 -0.223651 5 6 0 1.396510 0.058202 0.449540 6 6 0 1.881216 1.098890 -0.192508 7 1 0 -2.281475 1.949931 0.322849 8 1 0 -1.393568 0.055234 1.525492 9 1 0 1.394840 0.051524 1.525719 10 1 0 1.888535 1.149405 -1.266174 11 1 0 2.282900 1.948386 0.326203 12 1 0 -1.889090 1.147461 -1.268277 13 1 0 -1.143294 -2.049271 0.272376 14 1 0 -1.134822 -1.193482 -1.247692 15 1 0 1.131274 -1.188765 -1.250999 16 1 0 1.144549 -2.050223 0.265849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315362 0.000000 3 C 2.499869 1.510058 0.000000 4 C 3.492154 2.587885 1.581695 0.000000 5 C 3.498441 2.792676 2.587982 1.510038 0.000000 6 C 3.762017 3.497638 3.493292 2.499637 1.315369 7 H 1.073338 2.091285 3.482900 4.398306 4.137906 8 H 2.070146 1.076204 2.206512 3.046657 2.990353 9 H 3.845318 2.991397 3.045749 2.206628 1.076201 10 H 3.919043 3.862641 3.682761 2.753153 2.092006 11 H 4.281211 4.137457 4.399321 3.482766 2.091338 12 H 1.074892 2.092054 2.753619 3.680981 3.864265 13 H 3.267160 2.131240 1.084142 2.189564 3.305062 14 H 2.630925 2.125572 1.083096 2.181127 3.294686 15 H 3.927244 3.291982 2.181154 1.083094 2.125349 16 H 4.391253 3.307543 2.189502 1.084152 2.131358 6 7 8 9 10 6 C 0.000000 7 H 4.279937 0.000000 8 H 3.842518 2.413422 0.000000 9 H 2.070228 4.308844 2.788410 0.000000 10 H 1.074879 4.533743 4.445538 3.040353 0.000000 11 H 1.073338 4.564377 4.305663 2.413623 1.824708 12 H 3.921077 1.824721 3.040337 4.448785 3.777626 13 H 4.390295 4.158320 2.462089 3.525100 4.668046 14 H 3.932540 3.696277 3.052342 3.954875 3.824938 15 H 2.629863 4.896455 3.953639 3.052531 2.457786 16 H 3.266448 5.267080 3.530112 2.463181 3.624670 11 12 13 14 15 11 H 0.000000 12 H 4.537548 0.000000 13 H 5.265260 3.626144 0.000000 14 H 4.901969 2.459544 1.744435 0.000000 15 H 3.695337 3.818488 2.869634 2.266104 0.000000 16 H 4.157927 4.667086 2.287852 2.867115 1.744452 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): 5.0113778 2.6341738 1.9733698 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3387302120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681370966 A.U. after 10 cycles Convg = 0.2645D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+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 3.29D-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 -0.001836058 -0.000823543 0.000148133 2 6 -0.000073183 0.000526918 -0.000069283 3 6 0.000021489 0.000328622 -0.000110463 4 6 -0.000026649 0.000342101 -0.000147774 5 6 0.000081361 0.000506637 -0.000067332 6 6 0.001833900 -0.000814137 0.000177443 7 1 -0.000169078 -0.000056147 0.000017413 8 1 0.000116839 0.000113294 -0.000165585 9 1 -0.000114247 0.000107719 -0.000158600 10 1 0.000289048 -0.000145485 0.000194752 11 1 0.000169749 -0.000058192 0.000021966 12 1 -0.000291292 -0.000150109 0.000199660 13 1 0.000003632 0.000025708 -0.000009436 14 1 -0.000005493 0.000032311 -0.000003899 15 1 0.000000981 0.000039065 -0.000008375 16 1 -0.000000999 0.000025238 -0.000018618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836058 RMS 0.000442705 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.88113 # 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 -1.905230 1.091629 -0.193236 2 6 0 -1.395835 0.063074 0.449293 3 6 0 -0.790940 -1.146377 -0.222709 4 6 0 0.790112 -1.145548 -0.225472 5 6 0 1.396325 0.061519 0.449574 6 6 0 1.905586 1.091476 -0.190829 7 1 0 -2.307021 1.941291 0.325124 8 1 0 -1.374217 0.066905 1.525241 9 1 0 1.376032 0.062292 1.525550 10 1 0 1.933386 1.133957 -1.264474 11 1 0 2.308616 1.939520 0.329217 12 1 0 -1.934415 1.131321 -1.266968 13 1 0 -1.142826 -2.045135 0.271254 14 1 0 -1.135703 -1.188812 -1.248589 15 1 0 1.131374 -1.182883 -1.252718 16 1 0 1.144545 -2.046258 0.263112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315391 0.000000 3 C 2.500236 1.510051 0.000000 4 C 3.502981 2.587362 1.581055 0.000000 5 C 3.517755 2.792160 2.587490 1.510030 0.000000 6 C 3.810817 3.516638 3.504319 2.499952 1.315399 7 H 1.073340 2.091262 3.483147 4.407263 4.154974 8 H 2.070072 1.076172 2.206262 3.036340 2.972035 9 H 3.844534 2.973478 3.035301 2.206412 1.076167 10 H 3.985514 3.894547 3.702316 2.753678 2.092013 11 H 4.329940 4.154326 4.408472 3.482984 2.091327 12 H 1.074861 2.092074 2.754255 3.700257 3.896771 13 H 3.261334 2.130788 1.084246 2.189120 3.304100 14 H 2.627994 2.125486 1.083094 2.181148 3.295187 15 H 3.939146 3.291813 2.181179 1.083092 2.125213 16 H 4.399513 3.307185 2.189043 1.084258 2.130935 6 7 8 9 10 6 C 0.000000 7 H 4.328331 0.000000 8 H 3.840801 2.413240 0.000000 9 H 2.070170 4.305408 2.750252 0.000000 10 H 1.074845 4.599963 4.456607 3.040287 0.000000 11 H 1.073340 4.615639 4.301211 2.413485 1.824714 12 H 3.988142 1.824731 3.040269 4.460946 3.867803 13 H 4.398257 4.153293 2.467132 3.515559 4.682752 14 H 3.945632 3.694063 3.054153 3.945874 3.849002 15 H 2.626732 4.906384 3.944237 3.054355 2.451756 16 H 3.260464 5.274249 3.521731 2.468465 3.615185 11 12 13 14 15 11 H 0.000000 12 H 4.604813 0.000000 13 H 5.271934 3.616989 0.000000 14 H 4.913173 2.453833 1.744495 0.000000 15 H 3.692941 3.841198 2.870184 2.267089 0.000000 16 H 4.152813 4.681682 2.287386 2.867052 1.744515 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): 5.0523061 2.5982319 1.9591158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1253174049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681653429 A.U. after 10 cycles Convg = 0.2523D-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= 5.97D-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 -0.001640622 -0.000774356 0.000148137 2 6 -0.000121097 0.000501308 -0.000090885 3 6 0.000016126 0.000305728 -0.000088812 4 6 -0.000022592 0.000322525 -0.000135713 5 6 0.000131205 0.000474851 -0.000088201 6 6 0.001638087 -0.000761869 0.000184220 7 1 -0.000154773 -0.000053599 0.000016415 8 1 0.000091055 0.000104520 -0.000156506 9 1 -0.000088002 0.000097347 -0.000147051 10 1 0.000247972 -0.000132296 0.000181486 11 1 0.000155506 -0.000056324 0.000022028 12 1 -0.000250556 -0.000138267 0.000188479 13 1 0.000004412 0.000024485 -0.000005723 14 1 -0.000005066 0.000026831 -0.000002433 15 1 -0.000000545 0.000035334 -0.000008183 16 1 -0.000001111 0.000023782 -0.000017259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640622 RMS 0.000401316 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.17183 # 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 -1.929733 1.083911 -0.191938 2 6 0 -1.396045 0.066755 0.449086 3 6 0 -0.790698 -1.141984 -0.223795 4 6 0 0.789755 -1.140879 -0.227345 5 6 0 1.396748 0.064831 0.449426 6 6 0 1.930002 1.083888 -0.188956 7 1 0 -2.333155 1.932304 0.327239 8 1 0 -1.356387 0.078828 1.524423 9 1 0 1.358980 0.072910 1.524861 10 1 0 1.977146 1.118461 -1.262176 11 1 0 2.334991 1.930211 0.332374 12 1 0 -1.978855 1.114827 -1.265203 13 1 0 -1.142157 -2.040786 0.270622 14 1 0 -1.136675 -1.184490 -1.249264 15 1 0 1.131228 -1.176826 -1.254570 16 1 0 1.144534 -2.042161 0.260168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315425 0.000000 3 C 2.500605 1.510054 0.000000 4 C 3.513767 2.587211 1.580458 0.000000 5 C 3.537704 2.792794 2.587383 1.510032 0.000000 6 C 3.859735 3.536134 3.515384 2.500245 1.315434 7 H 1.073342 2.091243 3.483397 4.416399 4.173076 8 H 2.069979 1.076135 2.206049 3.026930 2.955600 9 H 3.845147 2.957616 3.025704 2.206247 1.076129 10 H 4.050963 3.925929 3.721398 2.754158 2.092027 11 H 4.379383 4.172136 4.417877 3.483193 2.091325 12 H 1.074833 2.092107 2.754894 3.718946 3.929013 13 H 3.255452 2.130266 1.084350 2.188626 3.303276 14 H 2.625362 2.125389 1.083095 2.181136 3.296147 15 H 3.950899 3.291815 2.181172 1.083091 2.125044 16 H 4.407702 3.307228 2.188529 1.084364 2.130457 6 7 8 9 10 6 C 0.000000 7 H 4.377302 0.000000 8 H 3.840074 2.413027 0.000000 9 H 2.070100 4.303894 2.715374 0.000000 10 H 1.074811 4.665541 4.467484 3.040211 0.000000 11 H 1.073343 4.668149 4.298241 2.413335 1.824714 12 H 4.054433 1.824737 3.040193 4.473387 3.956004 13 H 4.406013 4.148147 2.471977 3.506638 4.696845 14 H 3.959078 3.692063 3.055746 3.937654 3.872935 15 H 2.623814 4.916377 3.935441 3.055969 2.446216 16 H 3.254360 5.281590 3.514476 2.473654 3.605593 11 12 13 14 15 11 H 0.000000 12 H 4.671871 0.000000 13 H 5.278559 3.607868 0.000000 14 H 4.924978 2.448751 1.744513 0.000000 15 H 3.690679 3.863212 2.870699 2.267922 0.000000 16 H 4.147546 4.695624 2.286715 2.866687 1.744537 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): 5.0954600 2.5622426 1.9445038 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9062488314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681905978 A.U. after 10 cycles Convg = 0.2414D-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 -0.001449656 -0.000724306 0.000143487 2 6 -0.000158385 0.000475958 -0.000106579 3 6 0.000010757 0.000280900 -0.000066897 4 6 -0.000019159 0.000302635 -0.000127760 5 6 0.000171097 0.000440567 -0.000102875 6 6 0.001446809 -0.000707254 0.000189351 7 1 -0.000139796 -0.000050686 0.000014979 8 1 0.000069012 0.000096334 -0.000147490 9 1 -0.000065365 0.000086849 -0.000134328 10 1 0.000210055 -0.000119003 0.000166870 11 1 0.000140604 -0.000054460 0.000022103 12 1 -0.000213040 -0.000126933 0.000177034 13 1 0.000005228 0.000023204 -0.000001979 14 1 -0.000004962 0.000021477 -0.000000677 15 1 -0.000002238 0.000032544 -0.000008291 16 1 -0.000000960 0.000022174 -0.000016948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449656 RMS 0.000361072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.46254 # 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 -1.954276 1.075969 -0.190675 2 6 0 -1.396747 0.070578 0.448697 3 6 0 -0.790507 -1.137479 -0.224627 4 6 0 0.789390 -1.135963 -0.229355 5 6 0 1.397769 0.068098 0.449126 6 6 0 1.954416 1.076140 -0.186855 7 1 0 -2.359766 1.923013 0.329098 8 1 0 -1.339914 0.091127 1.523095 9 1 0 1.343667 0.083246 1.523745 10 1 0 2.019747 1.103015 -1.259308 11 1 0 2.361961 1.920439 0.335771 12 1 0 -2.022471 1.097881 -1.263094 13 1 0 -1.141227 -2.036206 0.270674 14 1 0 -1.137844 -1.180650 -1.249612 15 1 0 1.130728 -1.170391 -1.256678 16 1 0 1.144584 -2.037966 0.256757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315464 0.000000 3 C 2.500972 1.510064 0.000000 4 C 3.524464 2.587410 1.579904 0.000000 5 C 3.558281 2.794518 2.587645 1.510041 0.000000 6 C 3.908695 3.556034 3.526491 2.500499 1.315476 7 H 1.073345 2.091226 3.483647 4.425651 4.192158 8 H 2.069870 1.076097 2.205868 3.018405 2.940893 9 H 3.847228 2.943766 3.016898 2.206140 1.076087 10 H 4.115285 3.956721 3.740040 2.754561 2.092046 11 H 4.429467 4.190779 4.427523 3.483381 2.091335 12 H 1.074809 2.092155 2.755537 3.737009 3.961085 13 H 3.249543 2.129676 1.084454 2.188092 3.302490 14 H 2.623021 2.125289 1.083098 2.181089 3.297638 15 H 3.962291 3.291875 2.181136 1.083093 2.124837 16 H 4.415849 3.307743 2.187963 1.084470 2.129932 6 7 8 9 10 6 C 0.000000 7 H 4.426688 0.000000 8 H 3.840155 2.412785 0.000000 9 H 2.070025 4.304340 2.683593 0.000000 10 H 1.074777 4.730281 4.478058 3.040131 0.000000 11 H 1.073345 4.721732 4.296510 2.413189 1.824711 12 H 4.120000 1.824743 3.040113 4.486295 4.042223 13 H 4.413506 4.142905 2.476607 3.498137 4.710340 14 H 3.972987 3.690276 3.057148 3.930247 3.896870 15 H 2.621047 4.926193 3.927167 3.057401 2.441052 16 H 3.248119 5.289145 3.508473 2.478797 3.595848 11 12 13 14 15 11 H 0.000000 12 H 4.738799 0.000000 13 H 5.285035 3.598825 0.000000 14 H 4.937492 2.444269 1.744494 0.000000 15 H 3.688503 3.884297 2.871275 2.268606 0.000000 16 H 4.142127 4.708898 2.285854 2.865940 1.744524 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): 5.1408255 2.5263221 1.9296042 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6822674180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682129829 A.U. after 10 cycles Convg = 0.2397D-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 9.31D-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 2.14D-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 -0.001263750 -0.000674683 0.000133770 2 6 -0.000183986 0.000452907 -0.000117365 3 6 0.000005304 0.000253188 -0.000043277 4 6 -0.000016670 0.000282536 -0.000125321 5 6 0.000200398 0.000403899 -0.000112165 6 6 0.001260708 -0.000650523 0.000194392 7 1 -0.000124253 -0.000047162 0.000012949 8 1 0.000050718 0.000089217 -0.000140145 9 1 -0.000046283 0.000076226 -0.000121065 10 1 0.000175385 -0.000105654 0.000151721 11 1 0.000125134 -0.000052627 0.000022329 12 1 -0.000178845 -0.000116570 0.000167023 13 1 0.000006234 0.000022011 0.000002194 14 1 -0.000005331 0.000015880 0.000001707 15 1 -0.000004256 0.000030859 -0.000008757 16 1 -0.000000508 0.000020495 -0.000017988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263750 RMS 0.000322151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.75324 # 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 -1.978825 1.067782 -0.189550 2 6 0 -1.397849 0.074611 0.448135 3 6 0 -0.790385 -1.132917 -0.225071 4 6 0 0.788992 -1.130758 -0.231655 5 6 0 1.399372 0.071248 0.448706 6 6 0 1.978764 1.068260 -0.184439 7 1 0 -2.386685 1.913502 0.330528 8 1 0 -1.324510 0.104059 1.521288 9 1 0 1.330085 0.093072 1.522294 10 1 0 2.061087 1.087794 -1.255847 11 1 0 2.389447 1.910169 0.339591 12 1 0 -2.065401 1.080290 -1.260775 13 1 0 -1.139923 -2.031357 0.271811 14 1 0 -1.139419 -1.177586 -1.249421 15 1 0 1.129673 -1.163234 -1.259264 16 1 0 1.144820 -2.033729 0.252430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315509 0.000000 3 C 2.501346 1.510081 0.000000 4 C 3.534991 2.587915 1.579392 0.000000 5 C 3.579479 2.797223 2.588247 1.510057 0.000000 6 C 3.957593 3.576172 3.537657 2.500693 1.315523 7 H 1.073347 2.091207 3.483897 4.434918 4.212136 8 H 2.069748 1.076059 2.205713 3.010726 2.927634 9 H 3.850890 2.931856 3.008774 2.206100 1.076042 10 H 4.178310 3.986770 3.758318 2.754845 2.092065 11 H 4.480112 4.210067 4.437403 3.483534 2.091359 12 H 1.074791 2.092222 2.756200 3.754382 3.993138 13 H 3.243651 2.129018 1.084556 2.187526 3.301554 14 H 2.620993 2.125201 1.083104 2.181012 3.299800 15 H 3.972968 3.291783 2.181077 1.083097 2.124581 16 H 4.424011 3.308861 2.187347 1.084577 2.129378 6 7 8 9 10 6 C 0.000000 7 H 4.476246 0.000000 8 H 3.840678 2.412510 0.000000 9 H 2.069955 4.306814 2.654618 0.000000 10 H 1.074744 4.793856 4.488038 3.040050 0.000000 11 H 1.073348 4.776142 4.295570 2.413063 1.824704 12 H 4.184964 1.824750 3.040037 4.499933 4.126498 13 H 4.420633 4.137605 2.480981 3.489676 4.723273 14 H 3.987616 3.688730 3.058382 3.923700 3.921126 15 H 2.618352 4.935434 3.919249 3.058681 2.436118 16 H 3.241705 5.297005 3.503959 2.483980 3.585855 11 12 13 14 15 11 H 0.000000 12 H 4.805782 0.000000 13 H 5.291188 3.589942 0.000000 14 H 4.950968 2.440405 1.744440 0.000000 15 H 3.686349 3.904088 2.872088 2.269159 0.000000 16 H 4.136547 4.721486 2.284826 2.864662 1.744480 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): 5.1883618 2.4906236 1.9145048 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4546941984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682326301 A.U. after 10 cycles Convg = 0.2658D-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 1.64D-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= 5.74D-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 -0.001083712 -0.000627021 0.000117584 2 6 -0.000198202 0.000434521 -0.000124383 3 6 -0.000000564 0.000221348 -0.000015137 4 6 -0.000015532 0.000262984 -0.000130979 5 6 0.000220160 0.000363477 -0.000116832 6 6 0.001080738 -0.000591131 0.000201651 7 1 -0.000108393 -0.000042730 0.000010036 8 1 0.000035827 0.000083680 -0.000136135 9 1 -0.000030333 0.000065067 -0.000106967 10 1 0.000143805 -0.000091927 0.000135919 11 1 0.000109303 -0.000051066 0.000022971 12 1 -0.000147790 -0.000107652 0.000160129 13 1 0.000007785 0.000021287 0.000007374 14 1 -0.000006332 0.000009464 0.000005478 15 1 -0.000007019 0.000030708 -0.000009586 16 1 0.000000258 0.000018991 -0.000021124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083712 RMS 0.000284845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.04393 # 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 -2.003319 1.059320 -0.188760 2 6 0 -1.399204 0.078991 0.447394 3 6 0 -0.790372 -1.128419 -0.224842 4 6 0 0.788514 -1.125179 -0.234542 5 6 0 1.401566 0.074139 0.448205 6 6 0 2.002926 1.060312 -0.181529 7 1 0 -2.413650 1.903936 0.331173 8 1 0 -1.309744 0.118119 1.518978 9 1 0 1.318365 0.101905 1.520618 10 1 0 2.100896 1.073182 -1.251686 11 1 0 2.417367 1.899323 0.344194 12 1 0 -2.107866 1.061692 -1.258443 13 1 0 -1.138006 -2.026150 0.274871 14 1 0 -1.141813 -1.175931 -1.248252 15 1 0 1.127652 -1.154703 -1.262757 16 1 0 1.145481 -2.029557 0.246314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315558 0.000000 3 C 2.501748 1.510105 0.000000 4 C 3.545204 2.588663 1.578919 0.000000 5 C 3.601326 2.800775 2.589155 1.510079 0.000000 6 C 4.006252 3.596252 3.548934 2.500796 1.315574 7 H 1.073348 2.091180 3.484158 4.444033 4.232934 8 H 2.069608 1.076023 2.205564 3.003883 2.915423 9 H 3.856449 2.921903 3.001182 2.206142 1.075994 10 H 4.239644 4.015718 3.776358 2.754944 2.092075 11 H 4.531238 4.229714 4.447540 3.483635 2.091403 12 H 1.074782 2.092316 2.756938 3.770915 4.025422 13 H 3.237877 2.128287 1.084658 2.186945 3.300103 14 H 2.619363 2.125158 1.083115 2.180905 3.302940 15 H 3.982254 3.291143 2.181003 1.083103 2.124258 16 H 4.432313 3.310865 2.186679 1.084687 2.128820 6 7 8 9 10 6 C 0.000000 7 H 4.525562 0.000000 8 H 3.840994 2.412184 0.000000 9 H 2.069897 4.311616 2.628159 0.000000 10 H 1.074709 4.855586 4.496797 3.039968 0.000000 11 H 1.073352 4.831037 4.294667 2.412984 1.824690 12 H 4.249513 1.824762 3.039967 4.514801 4.208783 13 H 4.427189 4.132313 2.484992 3.480554 4.735685 14 H 4.003506 3.687510 3.059466 3.918160 3.946350 15 H 2.615617 4.943349 3.911397 3.059839 2.431213 16 H 3.235051 5.305373 3.501473 2.489351 3.575445 11 12 13 14 15 11 H 0.000000 12 H 4.873172 0.000000 13 H 5.296680 3.581403 0.000000 14 H 4.965967 2.437277 1.744360 0.000000 15 H 3.684119 3.921862 2.873486 2.269610 0.000000 16 H 4.130783 4.733327 2.283668 2.862537 1.744415 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): 5.2379492 2.4553539 1.8993179 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2254001257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682496944 A.U. after 10 cycles Convg = 0.3453D-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 3.50D-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 -0.000910707 -0.000583437 0.000091310 2 6 -0.000201675 0.000424239 -0.000128672 3 6 -0.000007660 0.000182858 0.000022934 4 6 -0.000016417 0.000245539 -0.000150258 5 6 0.000232451 0.000315033 -0.000117133 6 6 0.000908431 -0.000526852 0.000214997 7 1 -0.000092520 -0.000036955 0.000005559 8 1 0.000023871 0.000080484 -0.000137934 9 1 -0.000016961 0.000052269 -0.000090359 10 1 0.000115118 -0.000076903 0.000117929 11 1 0.000093304 -0.000050470 0.000024454 12 1 -0.000119557 -0.000100879 0.000158657 13 1 0.000010804 0.000022191 0.000014371 14 1 -0.000008059 0.000001225 0.000012665 15 1 -0.000011576 0.000033118 -0.000010315 16 1 0.000001152 0.000018540 -0.000028206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910707 RMS 0.000249743 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 11.33457 # 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 -2.027582 1.050552 -0.188715 2 6 0 -1.400567 0.083984 0.446439 3 6 0 -0.790549 -1.124243 -0.223317 4 6 0 0.787851 -1.119062 -0.238629 5 6 0 1.404436 0.076441 0.447684 6 6 0 2.026596 1.052465 -0.177748 7 1 0 -2.440127 1.894681 0.330257 8 1 0 -1.294949 0.134277 1.516057 9 1 0 1.309044 0.108627 1.518905 10 1 0 2.138368 1.060090 -1.246559 11 1 0 2.445572 1.887749 0.350321 12 1 0 -2.150106 1.041413 -1.256460 13 1 0 -1.134948 -2.020399 0.281667 14 1 0 -1.145881 -1.177077 -1.245148 15 1 0 1.123773 -1.143454 -1.268051 16 1 0 1.147057 -2.025682 0.236574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315607 0.000000 3 C 2.502235 1.510135 0.000000 4 C 3.554768 2.589558 1.578482 0.000000 5 C 3.623899 2.805014 2.590336 1.510109 0.000000 6 C 4.054193 3.615662 3.560399 2.500745 1.315626 7 H 1.073350 2.091126 3.484459 4.452653 4.254463 8 H 2.069434 1.075996 2.205382 2.997972 2.903695 9 H 3.864746 2.914238 2.993926 2.206306 1.075942 10 H 4.298170 4.042658 3.794323 2.754727 2.092052 11 H 4.582638 4.249188 4.457986 3.483650 2.091479 12 H 1.074790 2.092449 2.757870 3.786189 4.058331 13 H 3.232460 2.127471 1.084765 2.186383 3.297389 14 H 2.618354 2.125231 1.083139 2.180771 3.307734 15 H 3.988692 3.289129 2.180932 1.083119 2.123832 16 H 4.440993 3.314381 2.185957 1.084807 2.128316 6 7 8 9 10 6 C 0.000000 7 H 4.573730 0.000000 8 H 3.839884 2.411758 0.000000 9 H 2.069866 4.319625 2.604121 0.000000 10 H 1.074666 4.913808 4.502981 3.039877 0.000000 11 H 1.073358 4.885746 4.292448 2.412999 1.824669 12 H 4.313767 1.824788 3.039908 4.531938 4.288526 13 H 4.432710 4.127191 2.488362 3.469381 4.747577 14 H 4.021792 3.686825 3.060412 3.914036 3.973815 15 H 2.612645 4.948357 3.903084 3.060907 2.425999 16 H 3.228040 5.314689 3.502270 2.495173 3.564318 11 12 13 14 15 11 H 0.000000 12 H 4.941487 0.000000 13 H 5.300798 3.573664 0.000000 14 H 4.983695 2.435220 1.744269 0.000000 15 H 3.681640 3.935996 2.876191 2.270018 0.000000 16 H 4.124806 4.744208 2.282457 2.858880 1.744351 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): 5.2891307 2.4209215 1.8842511 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9977048475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682644159 A.U. after 10 cycles Convg = 0.4685D-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 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.44D-06. 22 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= 5.55D-15 1.14D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747749 -0.000547021 0.000046142 2 6 -0.000193589 0.000427609 -0.000130701 3 6 -0.000017955 0.000131082 0.000081592 4 6 -0.000020543 0.000232329 -0.000195939 5 6 0.000239502 0.000247669 -0.000111844 6 6 0.000747584 -0.000451550 0.000241490 7 1 -0.000076941 -0.000029222 -0.000002302 8 1 0.000014546 0.000080981 -0.000150600 9 1 -0.000005748 0.000035230 -0.000067593 10 1 0.000089454 -0.000058443 0.000094106 11 1 0.000077174 -0.000052628 0.000027295 12 1 -0.000093935 -0.000097511 0.000166985 13 1 0.000018118 0.000028923 0.000023722 14 1 -0.000009889 -0.000010668 0.000029723 15 1 -0.000020900 0.000040493 -0.000007826 16 1 0.000000871 0.000022728 -0.000044250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747749 RMS 0.000218548 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.62496 # 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 -2.050877 1.041565 -0.190271 2 6 0 -1.401464 0.090056 0.445191 3 6 0 -0.791069 -1.120991 -0.219202 4 6 0 0.786779 -1.112146 -0.245114 5 6 0 1.408182 0.077401 0.447272 6 6 0 2.048772 1.045210 -0.172387 7 1 0 -2.464683 1.886641 0.326160 8 1 0 -1.279165 0.154239 1.512274 9 1 0 1.303604 0.110699 1.517547 10 1 0 2.171109 1.050716 -1.239994 11 1 0 2.473403 1.875287 0.359389 12 1 0 -2.191857 1.018427 -1.255559 13 1 0 -1.129645 -2.013774 0.295879 14 1 0 -1.153303 -1.183928 -1.238102 15 1 0 1.116193 -1.126860 -1.276873 16 1 0 1.150492 -2.022625 0.219521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315644 0.000000 3 C 2.502919 1.510177 0.000000 4 C 3.562832 2.590409 1.578085 0.000000 5 C 3.647077 2.809676 2.591725 1.510154 0.000000 6 C 4.099690 3.632884 3.572018 2.500420 1.315670 7 H 1.073355 2.091010 3.484861 4.459943 4.276343 8 H 2.069190 1.075984 2.205098 2.993371 2.891707 9 H 3.877590 2.909943 2.986806 2.206679 1.075887 10 H 4.350537 4.065218 3.812195 2.753930 2.091953 11 H 4.633177 4.267201 4.468694 3.483516 2.091605 12 H 1.074826 2.092640 2.759230 3.799028 4.092120 13 H 3.228019 2.126566 1.084898 2.185929 3.291884 14 H 2.618475 2.125582 1.083205 2.180618 3.315516 15 H 3.989124 3.284051 2.180906 1.083170 2.123248 16 H 4.450388 3.320667 2.185196 1.084963 2.128000 6 7 8 9 10 6 C 0.000000 7 H 4.618207 0.000000 8 H 3.834981 2.411128 0.000000 9 H 2.069894 4.332824 2.583142 0.000000 10 H 1.074607 4.964089 4.503670 3.039774 0.000000 11 H 1.073371 4.938211 4.286364 2.413199 1.824644 12 H 4.376861 1.824847 3.039857 4.553278 4.363114 13 H 4.436101 4.122680 2.490432 3.453485 4.758675 14 H 4.044513 3.687144 3.061225 3.912295 4.005666 15 H 2.609115 4.947078 3.893366 3.061937 2.419927 16 H 3.220576 5.325713 3.509013 2.501876 3.552080 11 12 13 14 15 11 H 0.000000 12 H 5.010680 0.000000 13 H 5.301960 3.567842 0.000000 14 H 5.006373 2.435008 1.744220 0.000000 15 H 3.678622 3.942830 2.881658 2.270545 0.000000 16 H 4.118661 4.753436 2.281432 2.852288 1.744353 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): 5.3399978 2.3885811 1.8699171 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7807796876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682773689 A.U. after 10 cycles Convg = 0.5149D-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 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.35D-06. 22 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= 5.45D-15 1.12D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606996 -0.000519148 -0.000037814 2 6 -0.000166962 0.000449582 -0.000128391 3 6 -0.000036268 0.000047774 0.000179659 4 6 -0.000029784 0.000222637 -0.000296816 5 6 0.000242423 0.000136128 -0.000095484 6 6 0.000609971 -0.000351265 0.000292212 7 1 -0.000061691 -0.000019749 -0.000018489 8 1 0.000008656 0.000086789 -0.000183244 9 1 0.000003528 0.000008162 -0.000035690 10 1 0.000067653 -0.000032119 0.000061061 11 1 0.000060807 -0.000061653 0.000031115 12 1 -0.000071998 -0.000099210 0.000191874 13 1 0.000038942 0.000056972 0.000031816 14 1 -0.000007178 -0.000028801 0.000078171 15 1 -0.000044003 0.000057954 0.000013188 16 1 -0.000007099 0.000045946 -0.000083168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609971 RMS 0.000197463 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 = 0.28940 NET REACTION COORDINATE UP TO THIS POINT = 11.91436 # 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 -2.070977 1.032970 -0.194504 2 6 0 -1.401199 0.097492 0.443584 3 6 0 -0.792043 -1.119632 -0.210914 4 6 0 0.784987 -1.104425 -0.255267 5 6 0 1.412895 0.075869 0.447174 6 6 0 2.066901 1.039622 -0.164805 7 1 0 -2.484098 1.881490 0.316842 8 1 0 -1.261927 0.179211 1.507383 9 1 0 1.304439 0.104343 1.517182 10 1 0 2.194048 1.048719 -1.231776 11 1 0 2.498510 1.862347 0.372798 12 1 0 -2.230545 0.992600 -1.256704 13 1 0 -1.120684 -2.006048 0.321727 14 1 0 -1.165826 -1.200058 -1.224573 15 1 0 1.102658 -1.102148 -1.290950 16 1 0 1.156700 -2.021159 0.190932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315629 0.000000 3 C 2.503923 1.510241 0.000000 4 C 3.567727 2.590830 1.577727 0.000000 5 C 3.669490 2.814179 2.593078 1.510227 0.000000 6 C 4.137990 3.644923 3.583024 2.499684 1.315699 7 H 1.073374 2.090786 3.485442 4.464293 4.296953 8 H 2.068788 1.075984 2.204614 2.990737 2.879131 9 H 3.896877 2.910864 2.979876 2.207379 1.075867 10 H 4.389375 4.078904 3.828922 2.752281 2.091772 11 H 4.678665 4.281057 4.478912 3.483154 2.091793 12 H 1.074877 2.092848 2.761247 3.807075 4.125319 13 H 3.225706 2.125657 1.085101 2.185732 3.281636 14 H 2.620449 2.126449 1.083369 2.180452 3.327542 15 H 3.979055 3.273689 2.180981 1.083310 2.122510 16 H 4.460287 3.330970 2.184452 1.085203 2.128102 6 7 8 9 10 6 C 0.000000 7 H 4.653205 0.000000 8 H 3.823299 2.410155 0.000000 9 H 2.070067 4.353398 2.567476 0.000000 10 H 1.074558 4.997676 4.494752 3.039740 0.000000 11 H 1.073396 4.982958 4.273302 2.413711 1.824649 12 H 4.434242 1.824955 3.039736 4.580344 4.425019 13 H 4.435483 4.119694 2.490197 3.429880 4.767852 14 H 4.073058 3.689139 3.061895 3.914191 4.042995 15 H 2.604831 4.934765 3.881212 3.062995 2.412646 16 H 3.213003 5.338720 3.524830 2.509686 3.538974 11 12 13 14 15 11 H 0.000000 12 H 5.076977 0.000000 13 H 5.297702 3.565827 0.000000 14 H 5.035601 2.437705 1.744334 0.000000 15 H 3.674873 3.936926 2.891541 2.271566 0.000000 16 H 4.112803 4.759393 2.281187 2.841125 1.744556 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): 5.3848930 2.3616294 1.8579316 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5987587593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682901549 A.U. after 10 cycles Convg = 0.7113D-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= 1.71D+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= 4.01D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.24D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.08D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523758 -0.000487127 -0.000183807 2 6 -0.000103378 0.000477396 -0.000115914 3 6 -0.000068912 -0.000093289 0.000334151 4 6 -0.000046916 0.000207550 -0.000490033 5 6 0.000246227 -0.000044561 -0.000058623 6 6 0.000516089 -0.000219628 0.000372301 7 1 -0.000045396 -0.000014429 -0.000050866 8 1 0.000011286 0.000096709 -0.000231802 9 1 0.000013900 -0.000035023 -0.000014910 10 1 0.000048212 0.000005100 0.000039419 11 1 0.000046001 -0.000080890 0.000032671 12 1 -0.000060504 -0.000105046 0.000223835 13 1 0.000089941 0.000136836 0.000024480 14 1 0.000012025 -0.000052597 0.000196985 15 1 -0.000096621 0.000090494 0.000088523 16 1 -0.000038197 0.000118504 -0.000166410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523758 RMS 0.000204787 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 = 0.28787 NET REACTION COORDINATE UP TO THIS POINT = 12.20223 # 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 -2.085892 1.025593 -0.201181 2 6 0 -1.399632 0.105593 0.441714 3 6 0 -0.793194 -1.120314 -0.198927 4 6 0 0.782391 -1.096504 -0.268292 5 6 0 1.418131 0.071665 0.447421 6 6 0 2.079089 1.036351 -0.155669 7 1 0 -2.496303 1.879893 0.302742 8 1 0 -1.244469 0.207009 1.501573 9 1 0 1.311678 0.089228 1.517930 10 1 0 2.204619 1.055030 -1.222722 11 1 0 2.518420 1.850031 0.389436 12 1 0 -2.262656 0.966232 -1.259773 13 1 0 -1.108154 -1.997489 0.357204 14 1 0 -1.182120 -1.224301 -1.204937 15 1 0 1.083684 -1.070988 -1.308737 16 1 0 1.164668 -2.021163 0.152564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315548 0.000000 3 C 2.505192 1.510309 0.000000 4 C 3.568592 2.590438 1.577291 0.000000 5 C 3.689016 2.817974 2.593943 1.510308 0.000000 6 C 4.165243 3.650298 3.592086 2.498636 1.315751 7 H 1.073408 2.090488 3.486186 4.464847 4.314327 8 H 2.068198 1.075947 2.203891 2.989939 2.866880 9 H 3.921174 2.917141 2.973395 2.208325 1.075933 10 H 4.410543 4.081961 3.842806 2.750049 2.091637 11 H 4.714680 4.289164 4.487305 3.482596 2.092028 12 H 1.074889 2.092981 2.763763 3.809229 4.154871 13 H 3.225956 2.124866 1.085320 2.185676 3.266751 14 H 2.624186 2.127766 1.083574 2.180123 3.342323 15 H 3.958351 3.258110 2.181005 1.083491 2.121698 16 H 4.469228 3.344000 2.183644 1.085472 2.128642 6 7 8 9 10 6 C 0.000000 7 H 4.675031 0.000000 8 H 3.805299 2.408905 0.000000 9 H 2.070482 4.379941 2.558912 0.000000 10 H 1.074574 5.010600 4.476286 3.039949 0.000000 11 H 1.073418 5.015561 4.253905 2.414570 1.824706 12 H 4.480481 1.825054 3.039433 4.610925 4.468311 13 H 4.430095 4.118740 2.487564 3.399598 4.773731 14 H 4.104509 3.692722 3.062308 3.918978 4.082361 15 H 2.600245 4.911300 3.866706 3.064005 2.404963 16 H 3.206176 5.351963 3.548030 2.517854 3.526454 11 12 13 14 15 11 H 0.000000 12 H 5.134167 0.000000 13 H 5.287390 3.568071 0.000000 14 H 5.068288 2.443154 1.744584 0.000000 15 H 3.670778 3.917991 2.904810 2.273356 0.000000 16 H 4.107907 4.760859 2.282139 2.825812 1.744933 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): 5.4187459 2.3426361 1.8496652 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4751789238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683055640 A.U. after 10 cycles Convg = 0.9412D-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 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 3.11D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 1.03D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512597 -0.000451013 -0.000365057 2 6 -0.000008472 0.000503862 -0.000104831 3 6 -0.000103673 -0.000250698 0.000541556 4 6 -0.000081770 0.000210098 -0.000746565 5 6 0.000279269 -0.000242283 -0.000015159 6 6 0.000452578 -0.000110587 0.000476361 7 1 -0.000027960 -0.000018552 -0.000092823 8 1 0.000027109 0.000110392 -0.000254559 9 1 0.000034063 -0.000084181 -0.000041312 10 1 0.000022803 0.000042416 0.000070946 11 1 0.000039388 -0.000100261 0.000035184 12 1 -0.000067007 -0.000113704 0.000221708 13 1 0.000154970 0.000238722 0.000013322 14 1 0.000036210 -0.000078695 0.000344321 15 1 -0.000164725 0.000131559 0.000187991 16 1 -0.000080187 0.000212925 -0.000271085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746565 RMS 0.000250699 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 = 0.28895 NET REACTION COORDINATE UP TO THIS POINT = 12.49118 # 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 -2.096730 1.019292 -0.209129 2 6 0 -1.397329 0.113607 0.439724 3 6 0 -0.794141 -1.122100 -0.185067 4 6 0 0.779130 -1.088698 -0.282435 5 6 0 1.423488 0.065776 0.447776 6 6 0 2.086844 1.034698 -0.146005 7 1 0 -2.503330 1.880530 0.286057 8 1 0 -1.227802 0.235050 1.495198 9 1 0 1.322822 0.068803 1.519087 10 1 0 2.206601 1.066617 -1.213450 11 1 0 2.534073 1.838532 0.407237 12 1 0 -2.288878 0.940826 -1.263771 13 1 0 -1.093213 -1.988277 0.396743 14 1 0 -1.199438 -1.252257 -1.181668 15 1 0 1.061580 -1.037045 -1.327304 16 1 0 1.172555 -2.021559 0.109549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315461 0.000000 3 C 2.506567 1.510354 0.000000 4 C 3.566451 2.589213 1.576635 0.000000 5 C 3.705759 2.821234 2.594112 1.510369 0.000000 6 C 4.184079 3.651157 3.599080 2.497506 1.315837 7 H 1.073436 2.090185 3.486987 4.462516 4.328901 8 H 2.067560 1.075878 2.203000 2.989994 2.855710 9 H 3.947593 2.926816 2.967140 2.209273 1.076034 10 H 4.419226 4.077931 3.853895 2.747698 2.091559 11 H 4.742932 4.293291 4.493682 3.481975 2.092297 12 H 1.074870 2.093094 2.766497 3.807186 4.180522 13 H 3.227940 2.124205 1.085454 2.185451 3.248926 14 H 2.628859 2.129238 1.083706 2.179473 3.357385 15 H 3.931127 3.239231 2.180743 1.083604 2.120873 16 H 4.476221 3.357418 2.182594 1.085663 2.129398 6 7 8 9 10 6 C 0.000000 7 H 4.687409 0.000000 8 H 3.784159 2.407613 0.000000 9 H 2.071042 4.409326 2.556147 0.000000 10 H 1.074616 5.009434 4.452348 3.040305 0.000000 11 H 1.073425 5.039035 4.231609 2.415633 1.824751 12 H 4.517207 1.825103 3.039064 4.642100 4.497520 13 H 4.421054 4.119266 2.483526 3.365777 4.776387 14 H 4.135506 3.697122 3.062434 3.924419 4.120593 15 H 2.595910 4.880959 3.850456 3.064815 2.397796 16 H 3.200303 5.363729 3.574076 2.525667 3.515168 11 12 13 14 15 11 H 0.000000 12 H 5.182567 0.000000 13 H 5.272740 3.573033 0.000000 14 H 5.100657 2.450150 1.744818 0.000000 15 H 3.666853 3.891218 2.918958 2.275901 0.000000 16 H 4.103981 4.758493 2.284140 2.808098 1.745317 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): 5.4441195 2.3296581 1.8443638 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4024319525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683258304 A.U. after 10 cycles Convg = 0.9525D-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= 1.69D+01 2.04D+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= 3.93D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-10 3.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 9.60D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.92 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 -0.000530481 -0.000450432 -0.000538310 2 6 0.000077360 0.000559481 -0.000113609 3 6 -0.000119235 -0.000358115 0.000785416 4 6 -0.000142209 0.000268576 -0.001000922 5 6 0.000349692 -0.000408585 0.000008316 6 6 0.000396071 -0.000054787 0.000604338 7 1 -0.000014393 -0.000022871 -0.000129705 8 1 0.000047027 0.000131694 -0.000251757 9 1 0.000061794 -0.000128314 -0.000082416 10 1 -0.000006658 0.000073041 0.000123950 11 1 0.000041503 -0.000113768 0.000046734 12 1 -0.000081920 -0.000128945 0.000195023 13 1 0.000201455 0.000300557 0.000029008 14 1 0.000040883 -0.000107906 0.000440475 15 1 -0.000217925 0.000172613 0.000237958 16 1 -0.000102964 0.000267761 -0.000354500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000922 RMS 0.000312297 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 = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 12.78135 # 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 -2.105200 1.013568 -0.217641 2 6 0 -1.394738 0.121347 0.437670 3 6 0 -0.794739 -1.124255 -0.170392 4 6 0 0.775340 -1.080946 -0.296827 5 6 0 1.428893 0.058958 0.448053 6 6 0 2.092092 1.033874 -0.136217 7 1 0 -2.507568 1.882169 0.268093 8 1 0 -1.212035 0.262578 1.488406 9 1 0 1.336085 0.045579 1.520092 10 1 0 2.203800 1.080969 -1.204002 11 1 0 2.547272 1.827456 0.425278 12 1 0 -2.311342 0.916324 -1.268050 13 1 0 -1.076630 -1.978389 0.437368 14 1 0 -1.216464 -1.281368 -1.156323 15 1 0 1.037728 -1.002119 -1.345287 16 1 0 1.179525 -2.021641 0.064678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315389 0.000000 3 C 2.507953 1.510385 0.000000 4 C 3.562411 2.587322 1.575757 0.000000 5 C 3.720785 2.824339 2.593648 1.510417 0.000000 6 C 4.198131 3.649663 3.604509 2.496416 1.315928 7 H 1.073455 2.089890 3.487784 4.458326 4.341913 8 H 2.066961 1.075813 2.202056 2.990280 2.845751 9 H 3.974815 2.938498 2.960854 2.210132 1.076132 10 H 4.420965 4.070066 3.862978 2.745421 2.091476 11 H 4.766682 4.295393 4.498496 3.481376 2.092576 12 H 1.074854 2.093236 2.769279 3.802627 4.203504 13 H 3.230913 2.123696 1.085532 2.185004 3.229326 14 H 2.633952 2.130775 1.083788 2.178575 3.371707 15 H 3.900331 3.218386 2.180191 1.083665 2.120133 16 H 4.481251 3.370215 2.181347 1.085798 2.130270 6 7 8 9 10 6 C 0.000000 7 H 4.694672 0.000000 8 H 3.761855 2.406376 0.000000 9 H 2.071626 4.440071 2.557539 0.000000 10 H 1.074645 5.000597 4.425692 3.040665 0.000000 11 H 1.073423 5.057579 4.208500 2.416749 1.824766 12 H 4.548087 1.825130 3.038736 4.672864 4.518597 13 H 4.409482 4.120697 2.478901 3.330154 4.776504 14 H 4.165034 3.701875 3.062414 3.929311 4.157056 15 H 2.592066 4.846776 3.832846 3.065466 2.391431 16 H 3.195201 5.373617 3.600585 2.533009 3.504978 11 12 13 14 15 11 H 0.000000 12 H 5.225290 0.000000 13 H 5.255214 3.579432 0.000000 14 H 5.131468 2.457864 1.745062 0.000000 15 H 3.663348 3.860397 2.932827 2.279270 0.000000 16 H 4.100769 4.753310 2.287138 2.789195 1.745718 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): 5.4650165 2.3200858 1.8408632 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3623548495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683517360 A.U. after 10 cycles Convg = 0.7427D-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= 1.69D+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= 3.90D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.00D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 9.27D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556330 -0.000486566 -0.000697541 2 6 0.000143447 0.000636914 -0.000135018 3 6 -0.000114514 -0.000420725 0.001040086 4 6 -0.000222240 0.000366754 -0.001234428 5 6 0.000435692 -0.000558607 0.000011898 6 6 0.000351239 -0.000026664 0.000743075 7 1 -0.000005876 -0.000024358 -0.000161148 8 1 0.000064497 0.000157192 -0.000247168 9 1 0.000090062 -0.000168741 -0.000112870 10 1 -0.000033848 0.000100240 0.000167675 11 1 0.000047520 -0.000125896 0.000063597 12 1 -0.000096915 -0.000149266 0.000169876 13 1 0.000233207 0.000332023 0.000060475 14 1 0.000034107 -0.000136074 0.000498125 15 1 -0.000257254 0.000210577 0.000250829 16 1 -0.000112796 0.000293197 -0.000417464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234428 RMS 0.000376539 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 13.07188 # 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 -2.112343 1.008072 -0.226419 2 6 0 -1.392070 0.128834 0.435576 3 6 0 -0.794960 -1.126403 -0.155340 4 6 0 0.771097 -1.073159 -0.311152 5 6 0 1.434380 0.051563 0.448151 6 6 0 2.095942 1.033449 -0.126409 7 1 0 -2.510390 1.884157 0.249364 8 1 0 -1.197036 0.289567 1.481224 9 1 0 1.350676 0.020683 1.520672 10 1 0 2.198240 1.096894 -1.194307 11 1 0 2.559146 1.816465 0.443293 12 1 0 -2.331483 0.892350 -1.272306 13 1 0 -1.058798 -1.967787 0.477880 14 1 0 -1.232737 -1.310511 -1.129602 15 1 0 1.012751 -0.966913 -1.362215 16 1 0 1.185284 -2.021095 0.019107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315330 0.000000 3 C 2.509290 1.510411 0.000000 4 C 3.557096 2.584894 1.574689 0.000000 5 C 3.734863 2.827533 2.592636 1.510458 0.000000 6 C 4.209549 3.646968 3.608755 2.495424 1.316011 7 H 1.073469 2.089612 3.488547 4.452870 4.354208 8 H 2.066417 1.075756 2.201131 2.990515 2.836941 9 H 4.002471 2.951573 2.954417 2.210878 1.076225 10 H 4.418803 4.060047 3.870627 2.743325 2.091380 11 H 4.787988 4.296541 4.502096 3.480838 2.092846 12 H 1.074846 2.093399 2.771982 3.796451 4.224763 13 H 3.234461 2.123365 1.085589 2.184364 3.208519 14 H 2.639181 2.132343 1.083851 2.177510 3.384976 15 H 3.867404 3.196228 2.179405 1.083706 2.119549 16 H 4.484471 3.382069 2.179971 1.085912 2.131205 6 7 8 9 10 6 C 0.000000 7 H 4.699277 0.000000 8 H 3.739191 2.405222 0.000000 9 H 2.072195 4.471755 2.562166 0.000000 10 H 1.074661 4.987501 4.397516 3.041004 0.000000 11 H 1.073421 5.073696 4.185406 2.417846 1.824766 12 H 4.575487 1.825150 3.038461 4.703066 4.535010 13 H 4.396017 4.122720 2.474158 3.293478 4.774597 14 H 4.192929 3.706731 3.062342 3.933200 4.191825 15 H 2.588815 4.810230 3.814059 3.066036 2.385975 16 H 3.190723 5.381637 3.626623 2.539864 3.495756 11 12 13 14 15 11 H 0.000000 12 H 5.264554 0.000000 13 H 5.235578 3.586539 0.000000 14 H 5.160461 2.465807 1.745355 0.000000 15 H 3.660381 3.827381 2.946017 2.283503 0.000000 16 H 4.098084 4.745899 2.291117 2.769710 1.746172 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): 5.4838775 2.3123841 1.8384563 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3430732004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683832266 A.U. after 10 cycles Convg = 0.5208D-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= 3.89D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 2.98D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 9.06D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587132 -0.000544519 -0.000842368 2 6 0.000192802 0.000718325 -0.000160023 3 6 -0.000093444 -0.000450811 0.001284363 4 6 -0.000313822 0.000481881 -0.001439693 5 6 0.000525440 -0.000700790 0.000001198 6 6 0.000319535 -0.000011767 0.000878664 7 1 -0.000001115 -0.000025242 -0.000189416 8 1 0.000078554 0.000182709 -0.000246810 9 1 0.000116723 -0.000206261 -0.000135684 10 1 -0.000057491 0.000125029 0.000202593 11 1 0.000054853 -0.000138693 0.000080950 12 1 -0.000110123 -0.000171424 0.000151721 13 1 0.000258068 0.000350365 0.000094324 14 1 0.000025000 -0.000159862 0.000537842 15 1 -0.000288654 0.000244338 0.000249597 16 1 -0.000119195 0.000306722 -0.000467257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439693 RMS 0.000438904 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.36252 # 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 -2.118732 1.002598 -0.235341 2 6 0 -1.389422 0.136119 0.433457 3 6 0 -0.794807 -1.128351 -0.140101 4 6 0 0.766442 -1.065277 -0.325291 5 6 0 1.439986 0.043748 0.448013 6 6 0 2.098982 1.033203 -0.116595 7 1 0 -2.512530 1.886164 0.230058 8 1 0 -1.182675 0.316131 1.473648 9 1 0 1.366243 -0.005391 1.520679 10 1 0 2.190956 1.113845 -1.184282 11 1 0 2.570325 1.805343 0.461217 12 1 0 -2.350128 0.868583 -1.276392 13 1 0 -1.039933 -1.956448 0.517764 14 1 0 -1.248098 -1.339158 -1.101841 15 1 0 0.986953 -0.931719 -1.377922 16 1 0 1.189728 -2.019784 -0.026653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315283 0.000000 3 C 2.510537 1.510437 0.000000 4 C 3.550835 2.582015 1.573458 0.000000 5 C 3.748445 2.830953 2.591138 1.510496 0.000000 6 C 4.219497 3.643663 3.612047 2.494562 1.316085 7 H 1.073481 2.089354 3.489254 4.446468 4.366278 8 H 2.065934 1.075708 2.200263 2.990573 2.829217 9 H 4.030472 2.965766 2.947773 2.211499 1.076320 10 H 4.414326 4.048720 3.877182 2.741474 2.091280 11 H 4.807999 4.297287 4.504693 3.480380 2.093097 12 H 1.074845 2.093571 2.774514 3.789118 4.244866 13 H 3.238353 2.123226 1.085642 2.183557 3.186793 14 H 2.644362 2.133906 1.083908 2.176330 3.397098 15 H 3.833061 3.173095 2.178425 1.083741 2.119154 16 H 4.486006 3.392879 2.178509 1.086020 2.132159 6 7 8 9 10 6 C 0.000000 7 H 4.702527 0.000000 8 H 3.716496 2.404170 0.000000 9 H 2.072740 4.504283 2.569547 0.000000 10 H 1.074672 4.971882 4.368332 3.041325 0.000000 11 H 1.073419 5.088751 4.162665 2.418891 1.824762 12 H 4.600741 1.825168 3.038235 4.732743 4.548635 13 H 4.381007 4.125165 2.469556 3.256094 4.770986 14 H 4.219213 3.711529 3.062256 3.935902 4.225058 15 H 2.586209 4.772049 3.794189 3.066567 2.381481 16 H 3.186780 5.387861 3.651808 2.546207 3.487434 11 12 13 14 15 11 H 0.000000 12 H 5.301666 0.000000 13 H 5.214234 3.593940 0.000000 14 H 5.187619 2.473673 1.745709 0.000000 15 H 3.658006 3.793087 2.958372 2.288598 0.000000 16 H 4.095810 4.736569 2.296038 2.749959 1.746691 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): 5.5020732 2.3057255 1.8367525 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3380528676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684198914 A.U. after 10 cycles Convg = 0.6394D-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 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.82D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621926 -0.000614713 -0.000970623 2 6 0.000227913 0.000794467 -0.000184092 3 6 -0.000059949 -0.000454215 0.001505031 4 6 -0.000410298 0.000600107 -0.001611060 5 6 0.000614259 -0.000834286 -0.000021250 6 6 0.000299240 -0.000005802 0.001003413 7 1 0.000000825 -0.000027014 -0.000215192 8 1 0.000089212 0.000205956 -0.000250069 9 1 0.000141336 -0.000240494 -0.000155551 10 1 -0.000077762 0.000147210 0.000232591 11 1 0.000062472 -0.000152171 0.000096544 12 1 -0.000121138 -0.000193332 0.000139670 13 1 0.000278942 0.000363096 0.000124249 14 1 0.000017366 -0.000177652 0.000567935 15 1 -0.000314387 0.000272896 0.000244982 16 1 -0.000126106 0.000315949 -0.000506580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611060 RMS 0.000496444 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 13.65320 # 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 -2.124700 0.997016 -0.244346 2 6 0 -1.386847 0.143250 0.431324 3 6 0 -0.794294 -1.129987 -0.124775 4 6 0 0.761410 -1.057268 -0.339187 5 6 0 1.445744 0.035595 0.447599 6 6 0 2.101548 1.033016 -0.106766 7 1 0 -2.514416 1.888000 0.210248 8 1 0 -1.168865 0.342378 1.465677 9 1 0 1.382618 -0.032406 1.520010 10 1 0 2.182511 1.131549 -1.173851 11 1 0 2.581176 1.793950 0.479038 12 1 0 -2.367758 0.844800 -1.280228 13 1 0 -1.020190 -1.944370 0.556756 14 1 0 -1.262495 -1.367013 -1.073240 15 1 0 0.960532 -0.896703 -1.392344 16 1 0 1.192818 -2.017650 -0.072314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315246 0.000000 3 C 2.511657 1.510463 0.000000 4 C 3.543826 2.578747 1.572092 0.000000 5 C 3.761806 2.834683 2.589202 1.510528 0.000000 6 C 4.228640 3.640072 3.614528 2.493848 1.316149 7 H 1.073492 2.089124 3.489886 4.439314 4.378425 8 H 2.065514 1.075664 2.199477 2.990401 2.822548 9 H 4.058810 2.980945 2.940910 2.211981 1.076418 10 H 4.408417 4.036538 3.882843 2.739910 2.091181 11 H 4.827386 4.297941 4.506417 3.480012 2.093324 12 H 1.074849 2.093746 2.776805 3.780888 4.264153 13 H 3.242446 2.123282 1.085694 2.182604 3.164334 14 H 2.649358 2.135432 1.083964 2.175078 3.408052 15 H 3.797726 3.149199 2.177284 1.083775 2.118962 16 H 4.485949 3.402619 2.176997 1.086126 2.133096 6 7 8 9 10 6 C 0.000000 7 H 4.705169 0.000000 8 H 3.693935 2.403239 0.000000 9 H 2.073255 4.537655 2.579434 0.000000 10 H 1.074679 4.954702 4.338388 3.041629 0.000000 11 H 1.073420 5.103543 4.140449 2.419863 1.824761 12 H 4.624623 1.825184 3.038054 4.761948 4.560536 13 H 4.364669 4.127933 2.465250 3.218222 4.765875 14 H 4.243937 3.716148 3.062170 3.937353 4.256876 15 H 2.584269 4.732666 3.773318 3.067079 2.377977 16 H 3.183323 5.392359 3.675962 2.552003 3.479990 11 12 13 14 15 11 H 0.000000 12 H 5.337402 0.000000 13 H 5.191427 3.601377 0.000000 14 H 5.212971 2.481243 1.746121 0.000000 15 H 3.656251 3.758047 2.969823 2.294529 0.000000 16 H 4.093877 4.725504 2.301848 2.730155 1.747272 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): 5.5204195 2.2996348 1.8355194 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3434249365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684611251 A.U. after 10 cycles Convg = 0.8064D-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 2.01D+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= 3.87D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 2.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.58D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659652 -0.000691369 -0.001079751 2 6 0.000250144 0.000861449 -0.000204961 3 6 -0.000017802 -0.000434135 0.001693960 4 6 -0.000505946 0.000713136 -0.001744607 5 6 0.000699500 -0.000956222 -0.000053739 6 6 0.000288462 -0.000006914 0.001112912 7 1 0.000000421 -0.000030258 -0.000238343 8 1 0.000096568 0.000225763 -0.000255442 9 1 0.000163671 -0.000270754 -0.000174879 10 1 -0.000094837 0.000166371 0.000259822 11 1 0.000069848 -0.000165825 0.000109360 12 1 -0.000129814 -0.000213756 0.000132261 13 1 0.000296177 0.000372585 0.000147655 14 1 0.000012416 -0.000188705 0.000590709 15 1 -0.000334613 0.000295355 0.000240783 16 1 -0.000134543 0.000323279 -0.000535739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744607 RMS 0.000547016 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 13.94388 # 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 -2.130456 0.991243 -0.253400 2 6 0 -1.384378 0.150267 0.429191 3 6 0 -0.793441 -1.131237 -0.109427 4 6 0 0.756033 -1.049118 -0.352801 5 6 0 1.451683 0.027149 0.446880 6 6 0 2.103841 1.032818 -0.096910 7 1 0 -2.516326 1.889541 0.189966 8 1 0 -1.155552 0.368395 1.457309 9 1 0 1.399725 -0.060233 1.518588 10 1 0 2.173236 1.149857 -1.162945 11 1 0 2.591926 1.782196 0.496757 12 1 0 -2.384673 0.820838 -1.283767 13 1 0 -0.999705 -1.931563 0.594692 14 1 0 -1.275917 -1.393878 -1.043952 15 1 0 0.933651 -0.861983 -1.405453 16 1 0 1.194553 -2.014681 -0.117666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315220 0.000000 3 C 2.512620 1.510487 0.000000 4 C 3.536209 2.575150 1.570620 0.000000 5 C 3.775127 2.838787 2.586874 1.510552 0.000000 6 C 4.237392 3.636393 3.616288 2.493296 1.316202 7 H 1.073503 2.088925 3.490425 4.431551 4.390854 8 H 2.065165 1.075624 2.198792 2.989983 2.816929 9 H 4.087508 2.997053 2.933848 2.212314 1.076519 10 H 4.401612 4.023766 3.887733 2.738665 2.091088 11 H 4.846569 4.298691 4.507357 3.479740 2.093522 12 H 1.074858 2.093915 2.778793 3.771932 4.282839 13 H 3.246637 2.123530 1.085748 2.181529 3.141290 14 H 2.654056 2.136890 1.084020 2.173792 3.417850 15 H 3.761705 3.124713 2.176012 1.083809 2.118974 16 H 4.484383 3.411296 2.175468 1.086232 2.133987 6 7 8 9 10 6 C 0.000000 7 H 4.707676 0.000000 8 H 3.671607 2.402447 0.000000 9 H 2.073734 4.571904 2.591702 0.000000 10 H 1.074684 4.936546 4.307812 3.041916 0.000000 11 H 1.073422 5.118582 4.118869 2.420749 1.824764 12 H 4.647615 1.825197 3.037917 4.790736 4.571366 13 H 4.347168 4.130953 2.461341 3.180051 4.759410 14 H 4.267143 3.720484 3.062091 3.937548 4.287354 15 H 2.583003 4.692397 3.751534 3.067580 2.375475 16 H 3.180329 5.395202 3.698999 2.557204 3.473432 11 12 13 14 15 11 H 0.000000 12 H 5.372245 0.000000 13 H 5.167340 3.608664 0.000000 14 H 5.236548 2.488336 1.746584 0.000000 15 H 3.655129 3.722629 2.980343 2.301257 0.000000 16 H 4.092242 4.712835 2.308491 2.710466 1.747907 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): 5.5394451 2.2938121 1.8346016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3565513097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685061989 A.U. after 10 cycles Convg = 0.9037D-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 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= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 2.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.33D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699290 -0.000770248 -0.001167518 2 6 0.000260432 0.000917792 -0.000221479 3 6 0.000029262 -0.000393384 0.001845840 4 6 -0.000595515 0.000815203 -0.001838090 5 6 0.000779288 -0.001063631 -0.000094336 6 6 0.000285477 -0.000013768 0.001204312 7 1 -0.000002044 -0.000035110 -0.000258484 8 1 0.000100699 0.000241515 -0.000261781 9 1 0.000183491 -0.000296326 -0.000194748 10 1 -0.000108785 0.000182092 0.000285291 11 1 0.000076606 -0.000179087 0.000118843 12 1 -0.000136074 -0.000231863 0.000128489 13 1 0.000309308 0.000379362 0.000163556 14 1 0.000010347 -0.000192810 0.000606469 15 1 -0.000348827 0.000311075 0.000238090 16 1 -0.000144375 0.000329189 -0.000554453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845840 RMS 0.000589130 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.23457 # 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 -2.136150 0.985220 -0.262481 2 6 0 -1.382036 0.157210 0.427067 3 6 0 -0.792272 -1.132047 -0.094107 4 6 0 0.750350 -1.040827 -0.366105 5 6 0 1.457828 0.018437 0.445833 6 6 0 2.105995 1.032565 -0.087015 7 1 0 -2.518464 1.890698 0.169228 8 1 0 -1.142704 0.394255 1.448543 9 1 0 1.417537 -0.088799 1.516345 10 1 0 2.163336 1.168685 -1.151504 11 1 0 2.602728 1.770016 0.514371 12 1 0 -2.401076 0.796577 -1.286968 13 1 0 -0.978613 -1.918048 0.631460 14 1 0 -1.288375 -1.419604 -1.014113 15 1 0 0.906468 -0.827664 -1.417249 16 1 0 1.194945 -2.010891 -0.162537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315205 0.000000 3 C 2.513399 1.510506 0.000000 4 C 3.528099 2.571281 1.569072 0.000000 5 C 3.788542 2.843315 2.584202 1.510566 0.000000 6 C 4.246036 3.632752 3.617396 2.492914 1.316246 7 H 1.073512 2.088762 3.490855 4.423297 4.403722 8 H 2.064892 1.075585 2.198220 2.989324 2.812371 9 H 4.116604 3.014077 2.926633 2.212490 1.076624 10 H 4.394269 4.010565 3.891925 2.737759 2.091004 11 H 4.865837 4.299664 4.507577 3.479566 2.093687 12 H 1.074870 2.094075 2.780424 3.762383 4.301074 13 H 3.250844 2.123964 1.085803 2.180359 3.117800 14 H 2.658355 2.138251 1.084074 2.172507 3.426519 15 H 3.725259 3.099795 2.174642 1.083843 2.119188 16 H 4.481391 3.418937 2.173956 1.086337 2.134805 6 7 8 9 10 6 C 0.000000 7 H 4.710379 0.000000 8 H 3.649578 2.401812 0.000000 9 H 2.074174 4.607085 2.606295 0.000000 10 H 1.074688 4.917813 4.276668 3.042187 0.000000 11 H 1.073425 5.134228 4.098006 2.421534 1.824775 12 H 4.670039 1.825209 3.037826 4.819156 4.581558 13 H 4.328641 4.134167 2.457905 3.141768 4.751708 14 H 4.288869 3.724448 3.062023 3.936524 4.316529 15 H 2.582410 4.651511 3.728935 3.068075 2.373973 16 H 3.177789 5.396468 3.720875 2.561762 3.467786 11 12 13 14 15 11 H 0.000000 12 H 5.406520 0.000000 13 H 5.142133 3.615654 0.000000 14 H 5.258386 2.494797 1.747086 0.000000 15 H 3.654640 3.687137 2.989929 2.308733 0.000000 16 H 4.090882 4.698680 2.315903 2.691038 1.748584 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): 5.5595231 2.2880491 1.8338823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3753658449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685543044 A.U. after 10 cycles Convg = 0.9548D-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 1.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 2.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 8.14D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 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 -0.000739969 -0.000847703 -0.001232173 2 6 0.000259642 0.000963190 -0.000233334 3 6 0.000077749 -0.000334988 0.001957308 4 6 -0.000674229 0.000901916 -0.001890746 5 6 0.000852139 -0.001153981 -0.000140713 6 6 0.000288679 -0.000025126 0.001275666 7 1 -0.000006340 -0.000041517 -0.000275175 8 1 0.000101723 0.000252878 -0.000268283 9 1 0.000200556 -0.000316571 -0.000215518 10 1 -0.000119635 0.000193971 0.000309430 11 1 0.000082426 -0.000191426 0.000124657 12 1 -0.000139905 -0.000247013 0.000127718 13 1 0.000317719 0.000383349 0.000171811 14 1 0.000010930 -0.000190174 0.000614961 15 1 -0.000356462 0.000319742 0.000236908 16 1 -0.000155022 0.000333453 -0.000562518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957308 RMS 0.000621797 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.52526 # 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 -2.141897 0.978901 -0.271566 2 6 0 -1.379840 0.164116 0.424957 3 6 0 -0.790812 -1.132372 -0.078860 4 6 0 0.744399 -1.032406 -0.379068 5 6 0 1.464207 0.009477 0.444440 6 6 0 2.108100 1.032228 -0.077071 7 1 0 -2.520995 1.891398 0.148050 8 1 0 -1.130300 0.420022 1.439374 9 1 0 1.436057 -0.118060 1.513221 10 1 0 2.152944 1.187979 -1.139471 11 1 0 2.613691 1.757363 0.531872 12 1 0 -2.417118 0.771923 -1.289797 13 1 0 -0.957053 -1.903852 0.666975 14 1 0 -1.299889 -1.444074 -0.983853 15 1 0 0.879142 -0.793842 -1.427741 16 1 0 1.194024 -2.006316 -0.206766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315200 0.000000 3 C 2.513969 1.510519 0.000000 4 C 3.519605 2.567200 1.567480 0.000000 5 C 3.802162 2.848315 2.581234 1.510565 0.000000 6 C 4.254780 3.629239 3.617898 2.492708 1.316280 7 H 1.073520 2.088640 3.491162 4.414667 4.417161 8 H 2.064701 1.075546 2.197775 2.988441 2.808898 9 H 4.146148 3.032032 2.919331 2.212505 1.076732 10 H 4.386643 3.997036 3.895462 2.737210 2.090933 11 H 4.885401 4.300949 4.507129 3.479494 2.093816 12 H 1.074886 2.094220 2.781651 3.752362 4.318980 13 H 3.254993 2.124574 1.085857 2.179121 3.094002 14 H 2.662168 2.139489 1.084127 2.171256 3.434102 15 H 3.688636 3.074602 2.173208 1.083874 2.119595 16 H 4.477063 3.425584 2.172489 1.086440 2.135530 6 7 8 9 10 6 C 0.000000 7 H 4.713531 0.000000 8 H 3.627897 2.401354 0.000000 9 H 2.074568 4.643261 2.623199 0.000000 10 H 1.074692 4.898797 4.244984 3.042440 0.000000 11 H 1.073431 5.150756 4.077930 2.422206 1.824794 12 H 4.692128 1.825218 3.037780 4.847261 4.591423 13 H 4.309215 4.137526 2.454995 3.103573 4.742863 14 H 4.309144 3.727959 3.061967 3.934348 4.344419 15 H 2.582476 4.610267 3.705627 3.068566 2.373454 16 H 3.175706 5.396243 3.741574 2.565628 3.463089 11 12 13 14 15 11 H 0.000000 12 H 5.440461 0.000000 13 H 5.115953 3.622225 0.000000 14 H 5.278517 2.500489 1.747617 0.000000 15 H 3.654777 3.651846 2.998595 2.316898 0.000000 16 H 4.089783 4.683152 2.324017 2.672000 1.749293 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): 5.5809385 2.2821877 1.8332637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3980604392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686045882 A.U. after 10 cycles Convg = 0.9794D-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 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 7.92D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780960 -0.000920378 -0.001272500 2 6 0.000248741 0.000997930 -0.000240913 3 6 0.000124518 -0.000262351 0.002026645 4 6 -0.000737906 0.000969908 -0.001903176 5 6 0.000916872 -0.001225341 -0.000190149 6 6 0.000296478 -0.000039813 0.001325735 7 1 -0.000012243 -0.000049289 -0.000287981 8 1 0.000099815 0.000259714 -0.000274401 9 1 0.000214645 -0.000330954 -0.000237160 10 1 -0.000127414 0.000201654 0.000332352 11 1 0.000087028 -0.000202338 0.000126618 12 1 -0.000141381 -0.000258676 0.000129500 13 1 0.000320900 0.000384308 0.000172808 14 1 0.000013750 -0.000181345 0.000615890 15 1 -0.000357117 0.000321369 0.000236757 16 1 -0.000165728 0.000335603 -0.000560023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026645 RMS 0.000644455 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.81595 # 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 -2.147798 0.972253 -0.280634 2 6 0 -1.377805 0.171024 0.422861 3 6 0 -0.789086 -1.132174 -0.063726 4 6 0 0.738229 -1.023871 -0.391665 5 6 0 1.470850 0.000279 0.442688 6 6 0 2.110225 1.031785 -0.067069 7 1 0 -2.524064 1.891581 0.126453 8 1 0 -1.118328 0.445749 1.429791 9 1 0 1.455310 -0.147983 1.509161 10 1 0 2.142147 1.207701 -1.126789 11 1 0 2.624897 1.744204 0.549245 12 1 0 -2.432926 0.746802 -1.292215 13 1 0 -0.935168 -1.889002 0.701173 14 1 0 -1.310485 -1.467190 -0.953302 15 1 0 0.851842 -0.760610 -1.436955 16 1 0 1.191826 -2.001012 -0.250201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315205 0.000000 3 C 2.514311 1.510523 0.000000 4 C 3.510840 2.562972 1.565875 0.000000 5 C 3.816090 2.853836 2.578025 1.510550 0.000000 6 C 4.263791 3.625919 3.617835 2.492680 1.316304 7 H 1.073527 2.088561 3.491334 4.405777 4.431294 8 H 2.064599 1.075505 2.197461 2.987355 2.806538 9 H 4.176204 3.050959 2.912030 2.212357 1.076841 10 H 4.378931 3.983237 3.898363 2.737024 2.090877 11 H 4.905428 4.302615 4.506058 3.479521 2.093909 12 H 1.074906 2.094346 2.782435 3.741991 4.336663 13 H 3.259019 2.125345 1.085910 2.177845 3.070036 14 H 2.665419 2.140584 1.084176 2.170068 3.440650 15 H 3.652087 3.049292 2.171741 1.083902 2.120184 16 H 4.471500 3.431290 2.171097 1.086538 2.136144 6 7 8 9 10 6 C 0.000000 7 H 4.717344 0.000000 8 H 3.606602 2.401087 0.000000 9 H 2.074913 4.680504 2.642428 0.000000 10 H 1.074696 4.879737 4.212763 3.042672 0.000000 11 H 1.073439 5.168392 4.058704 2.422756 1.824821 12 H 4.714065 1.825225 3.037782 4.875113 4.601204 13 H 4.289010 4.140979 2.452651 3.065678 4.732957 14 H 4.327994 3.730950 3.061926 3.931113 4.371018 15 H 2.583175 4.568929 3.681726 3.069053 2.373886 16 H 3.174090 5.394625 3.761093 2.568753 3.459386 11 12 13 14 15 11 H 0.000000 12 H 5.474245 0.000000 13 H 5.088943 3.628270 0.000000 14 H 5.296973 2.505294 1.748164 0.000000 15 H 3.655518 3.617035 3.006371 2.325689 0.000000 16 H 4.088942 4.666379 2.332758 2.653464 1.750020 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): 5.6039246 2.2760982 1.8326565 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4229173024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686561818 A.U. after 10 cycles Convg = 0.9870D-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 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= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 2.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.73D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821641 -0.000985143 -0.001287875 2 6 0.000228866 0.001022604 -0.000245197 3 6 0.000166938 -0.000179202 0.002053654 4 6 -0.000783149 0.001016758 -0.001877218 5 6 0.000972561 -0.001276447 -0.000239669 6 6 0.000307274 -0.000056721 0.001353916 7 1 -0.000019500 -0.000058142 -0.000296515 8 1 0.000095226 0.000262032 -0.000279784 9 1 0.000225566 -0.000339076 -0.000259412 10 1 -0.000132175 0.000204847 0.000353991 11 1 0.000090173 -0.000211354 0.000124676 12 1 -0.000140663 -0.000266419 0.000133493 13 1 0.000318559 0.000382017 0.000167300 14 1 0.000018308 -0.000167147 0.000609111 15 1 -0.000350652 0.000316268 0.000236934 16 1 -0.000175691 0.000335124 -0.000547407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053654 RMS 0.000656910 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.10664 # 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 -2.153945 0.965253 -0.289658 2 6 0 -1.375945 0.177973 0.420770 3 6 0 -0.787121 -1.131415 -0.048751 4 6 0 0.731892 -1.015246 -0.403866 5 6 0 1.477789 -0.009149 0.440570 6 6 0 2.112420 1.031219 -0.057003 7 1 0 -2.527810 1.891189 0.104472 8 1 0 -1.106776 0.471489 1.419777 9 1 0 1.475336 -0.178541 1.504113 10 1 0 2.131002 1.227816 -1.113406 11 1 0 2.636407 1.730517 0.566464 12 1 0 -2.448615 0.721160 -1.294178 13 1 0 -0.913106 -1.873527 0.734006 14 1 0 -1.320186 -1.488868 -0.922595 15 1 0 0.824745 -0.728063 -1.444922 16 1 0 1.188396 -1.995048 -0.292691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315220 0.000000 3 C 2.514411 1.510516 0.000000 4 C 3.501925 2.558666 1.564290 0.000000 5 C 3.830429 2.859930 2.574632 1.510518 0.000000 6 C 4.273213 3.622841 3.617235 2.492827 1.316320 7 H 1.073532 2.088528 3.491363 4.396752 4.446242 8 H 2.064591 1.075462 2.197283 2.986093 2.805323 9 H 4.206847 3.070918 2.904835 2.212050 1.076951 10 H 4.371301 3.969199 3.900629 2.737203 2.090839 11 H 4.926058 4.304717 4.504408 3.479645 2.093963 12 H 1.074929 2.094450 2.782749 3.731406 4.354234 13 H 3.262858 2.126261 1.085960 2.176561 3.046044 14 H 2.668046 2.141517 1.084221 2.168969 3.446223 15 H 3.615875 3.024028 2.170277 1.083926 2.120939 16 H 4.464822 3.436115 2.169800 1.086631 2.136636 6 7 8 9 10 6 C 0.000000 7 H 4.722007 0.000000 8 H 3.585722 2.401024 0.000000 9 H 2.075205 4.718894 2.664011 0.000000 10 H 1.074701 4.860845 4.179982 3.042884 0.000000 11 H 1.073449 5.187330 4.040386 2.423174 1.824858 12 H 4.736009 1.825229 3.037832 4.902784 4.611103 13 H 4.268143 4.144475 2.450895 3.028315 4.722060 14 H 4.345442 3.733364 3.061902 3.926934 4.396303 15 H 2.584472 4.527774 3.657349 3.069536 2.375220 16 H 3.172957 5.391731 3.779439 2.571096 3.456722 11 12 13 14 15 11 H 0.000000 12 H 5.508017 0.000000 13 H 5.061249 3.633693 0.000000 14 H 5.313790 2.509113 1.748715 0.000000 15 H 3.656831 3.582997 3.013294 2.335034 0.000000 16 H 4.088363 4.648507 2.342046 2.635523 1.750751 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): 5.6286848 2.2696664 1.8319733 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4482142873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687082299 A.U. after 10 cycles Convg = 0.9821D-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 1.53D+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= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 2.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 7.60D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861426 -0.001039161 -0.001278303 2 6 0.000201360 0.001037927 -0.000247622 3 6 0.000202989 -0.000089467 0.002039561 4 6 -0.000807516 0.001040987 -0.001815806 5 6 0.001018474 -0.001306726 -0.000286219 6 6 0.000319466 -0.000074831 0.001360226 7 1 -0.000027816 -0.000067709 -0.000300465 8 1 0.000088281 0.000259973 -0.000284239 9 1 0.000233161 -0.000340688 -0.000281860 10 1 -0.000134006 0.000203335 0.000374178 11 1 0.000091667 -0.000218051 0.000118916 12 1 -0.000137997 -0.000269904 0.000139413 13 1 0.000310660 0.000376343 0.000156308 14 1 0.000024076 -0.000148607 0.000594710 15 1 -0.000337233 0.000305026 0.000236652 16 1 -0.000184141 0.000331553 -0.000525452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039561 RMS 0.000659319 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= -0.0000397297 Current lowest Hessian eigenvalue = 0.0000336640 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.39733 # 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 -2.160433 0.957880 -0.298608 2 6 0 -1.374272 0.185005 0.418666 3 6 0 -0.784943 -1.130063 -0.033979 4 6 0 0.725449 -1.006561 -0.415637 5 6 0 1.485060 -0.018802 0.438082 6 6 0 2.114726 1.030515 -0.046869 7 1 0 -2.532368 1.890170 0.082156 8 1 0 -1.095633 0.497291 1.409301 9 1 0 1.496187 -0.209708 1.498030 10 1 0 2.119548 1.248287 -1.099269 11 1 0 2.648271 1.716290 0.583496 12 1 0 -2.464309 0.694957 -1.295633 13 1 0 -0.891020 -1.857451 0.765436 14 1 0 -1.329019 -1.509039 -0.891872 15 1 0 0.798042 -0.696295 -1.451685 16 1 0 1.183789 -1.988511 -0.334083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315244 0.000000 3 C 2.514262 1.510497 0.000000 4 C 3.492999 2.554353 1.562753 0.000000 5 C 3.845289 2.866653 2.571120 1.510468 0.000000 6 C 4.283180 3.620044 3.616123 2.493143 1.316329 7 H 1.073536 2.088543 3.491245 4.387735 4.462128 8 H 2.064678 1.075416 2.197240 2.984678 2.805280 9 H 4.238165 3.091983 2.897871 2.211590 1.077060 10 H 4.363901 3.954930 3.902238 2.737738 2.090822 11 H 4.947417 4.307302 4.502217 3.479860 2.093979 12 H 1.074955 2.094528 2.782578 3.720767 4.371811 13 H 3.266449 2.127301 1.086006 2.175297 3.022176 14 H 2.670001 2.142275 1.084261 2.167976 3.450887 15 H 3.580288 2.998975 2.168845 1.083942 2.121841 16 H 4.457163 3.440128 2.168617 1.086716 2.136997 6 7 8 9 10 6 C 0.000000 7 H 4.727698 0.000000 8 H 3.565271 2.401173 0.000000 9 H 2.075442 4.758512 2.687982 0.000000 10 H 1.074706 4.842324 4.146602 3.043073 0.000000 11 H 1.073461 5.207744 4.023025 2.423456 1.824904 12 H 4.758105 1.825231 3.037929 4.930365 4.621306 13 H 4.246727 4.147958 2.449742 2.991739 4.710228 14 H 4.361507 3.735158 3.061899 3.921948 4.420235 15 H 2.586318 4.487104 3.632615 3.070015 2.377389 16 H 3.172326 5.387694 3.796625 2.572619 3.455144 11 12 13 14 15 11 H 0.000000 12 H 5.541905 0.000000 13 H 5.033021 3.638410 0.000000 14 H 5.329005 2.511873 1.749258 0.000000 15 H 3.658672 3.550052 3.019410 2.344852 0.000000 16 H 4.088057 4.629708 2.351797 2.618248 1.751473 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): 5.6554057 2.2627867 1.8311250 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4721708352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687599158 A.U. after 10 cycles Convg = 0.9656D-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 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= 3.87D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 7.52D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899687 -0.001080015 -0.001244445 2 6 0.000167789 0.001044648 -0.000249901 3 6 0.000231309 0.000002876 0.001986909 4 6 -0.000809643 0.001042074 -0.001722840 5 6 0.001054006 -0.001316275 -0.000326858 6 6 0.000331493 -0.000093229 0.001345307 7 1 -0.000036848 -0.000077563 -0.000299634 8 1 0.000079380 0.000253788 -0.000287722 9 1 0.000237296 -0.000335703 -0.000303987 10 1 -0.000133027 0.000196997 0.000392667 11 1 0.000091373 -0.000222060 0.000109565 12 1 -0.000133689 -0.000268913 0.000147019 13 1 0.000297444 0.000367266 0.000141023 14 1 0.000030534 -0.000126882 0.000573026 15 1 -0.000317342 0.000288452 0.000235123 16 1 -0.000190389 0.000324538 -0.000495251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986909 RMS 0.000652160 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.68802 # 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 -2.167362 0.950125 -0.307443 2 6 0 -1.372800 0.192165 0.416520 3 6 0 -0.782577 -1.128085 -0.019462 4 6 0 0.718966 -0.997854 -0.426943 5 6 0 1.492704 -0.028680 0.435229 6 6 0 2.117176 1.029660 -0.036664 7 1 0 -2.537875 1.888475 0.059580 8 1 0 -1.084879 0.523205 1.398318 9 1 0 1.517919 -0.241453 1.490871 10 1 0 2.107810 1.269069 -1.084329 11 1 0 2.660525 1.701524 0.600295 12 1 0 -2.480140 0.668169 -1.296514 13 1 0 -0.869071 -1.840798 0.795434 14 1 0 -1.337002 -1.527646 -0.861282 15 1 0 0.771935 -0.665407 -1.457294 16 1 0 1.178068 -1.981502 -0.374219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315277 0.000000 3 C 2.513865 1.510464 0.000000 4 C 3.484220 2.550110 1.561292 0.000000 5 C 3.860791 2.874063 2.567555 1.510400 0.000000 6 C 4.293822 3.617555 3.614516 2.493617 1.316333 7 H 1.073539 2.088606 3.490981 4.378882 4.479081 8 H 2.064861 1.075367 2.197327 2.983129 2.806431 9 H 4.270256 3.114244 2.891281 2.210990 1.077167 10 H 4.356876 3.940421 3.903156 2.738610 2.090828 11 H 4.969616 4.310412 4.499526 3.480160 2.093958 12 H 1.074984 2.094579 2.781925 3.710264 4.389535 13 H 3.269732 2.128440 1.086046 2.174079 2.998583 14 H 2.671252 2.142850 1.084296 2.167102 3.454718 15 H 3.545641 2.974306 2.167474 1.083952 2.122869 16 H 4.448685 3.443403 2.167557 1.086793 2.137222 6 7 8 9 10 6 C 0.000000 7 H 4.734588 0.000000 8 H 3.545254 2.401537 0.000000 9 H 2.075620 4.799443 2.714374 0.000000 10 H 1.074712 4.824373 4.112556 3.043238 0.000000 11 H 1.073474 5.229788 4.006661 2.423599 1.824957 12 H 4.780503 1.825231 3.038073 4.957963 4.631996 13 H 4.224877 4.151369 2.449194 2.956223 4.697510 14 H 4.376203 3.736304 3.061919 3.916311 4.442757 15 H 2.588651 4.447253 3.607642 3.070489 2.380307 16 H 3.172218 5.382670 3.812660 2.573292 3.454691 11 12 13 14 15 11 H 0.000000 12 H 5.576033 0.000000 13 H 5.004415 3.642348 0.000000 14 H 5.342655 2.513522 1.749781 0.000000 15 H 3.660985 3.518560 3.024770 2.355059 0.000000 16 H 4.088036 4.610192 2.361920 2.601690 1.752171 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): 5.6842661 2.2553579 1.8300182 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4929218003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688104848 A.U. after 10 cycles Convg = 0.9353D-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 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= 3.87D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 7.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 2.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 7.48D-09. 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 -0.000935654 -0.001105869 -0.001187634 2 6 0.000129947 0.001043489 -0.000253815 3 6 0.000251188 0.000093959 0.001899425 4 6 -0.000789324 0.001020459 -0.001603048 5 6 0.001078594 -0.001305803 -0.000358965 6 6 0.000341902 -0.000111133 0.001310425 7 1 -0.000046208 -0.000087224 -0.000293970 8 1 0.000068980 0.000243827 -0.000290333 9 1 0.000237854 -0.000324208 -0.000325193 10 1 -0.000129383 0.000185832 0.000409142 11 1 0.000089219 -0.000223083 0.000097008 12 1 -0.000128082 -0.000263364 0.000156114 13 1 0.000279412 0.000354893 0.000122727 14 1 0.000037178 -0.000103192 0.000544652 15 1 -0.000291761 0.000267538 0.000231619 16 1 -0.000193861 0.000313880 -0.000458155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899425 RMS 0.000636214 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 15.97870 # 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 -2.174838 0.941984 -0.316115 2 6 0 -1.371538 0.199498 0.414289 3 6 0 -0.780048 -1.125447 -0.005257 4 6 0 0.712522 -0.989170 -0.437744 5 6 0 1.500761 -0.038780 0.432021 6 6 0 2.119798 1.028640 -0.026388 7 1 0 -2.544470 1.886061 0.036840 8 1 0 -1.074483 0.549284 1.386766 9 1 0 1.540590 -0.273732 1.482601 10 1 0 2.095808 1.290098 -1.068541 11 1 0 2.673195 1.686234 0.616806 12 1 0 -2.496267 0.640786 -1.296738 13 1 0 -0.847426 -1.823586 0.823980 14 1 0 -1.344151 -1.544640 -0.830986 15 1 0 0.746643 -0.635504 -1.461809 16 1 0 1.171307 -1.974139 -0.412932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315319 0.000000 3 C 2.513233 1.510417 0.000000 4 C 3.475772 2.546016 1.559930 0.000000 5 C 3.877064 2.882220 2.564010 1.510316 0.000000 6 C 4.305269 3.615397 3.612429 2.494233 1.316332 7 H 1.073540 2.088715 3.490579 4.370375 4.497229 8 H 2.065139 1.075316 2.197531 2.981453 2.808778 9 H 4.303225 3.137790 2.885221 2.210266 1.077268 10 H 4.350373 3.925644 3.903329 2.739790 2.090857 11 H 4.992762 4.314078 4.496377 3.480532 2.093901 12 H 1.075015 2.094603 2.780811 3.700129 4.407567 13 H 3.272646 2.129650 1.086080 2.172932 2.975423 14 H 2.671784 2.143240 1.084326 2.166353 3.457791 15 H 3.512283 2.950197 2.166189 1.083952 2.123997 16 H 4.439576 3.446020 2.166625 1.086860 2.137311 6 7 8 9 10 6 C 0.000000 7 H 4.742843 0.000000 8 H 3.525651 2.402111 0.000000 9 H 2.075741 4.841761 2.743200 0.000000 10 H 1.074718 4.807204 4.077755 3.043379 0.000000 11 H 1.073488 5.253600 3.991314 2.423606 1.825019 12 H 4.803361 1.825229 3.038262 4.985708 4.643365 13 H 4.202705 4.154639 2.449243 2.922062 4.683939 14 H 4.389543 3.736790 3.061970 3.910194 4.463797 15 H 2.591402 4.408590 3.582541 3.070957 2.383873 16 H 3.172654 5.376843 3.827551 2.573091 3.455397 11 12 13 14 15 11 H 0.000000 12 H 5.610522 0.000000 13 H 4.975593 3.645442 0.000000 14 H 5.354784 2.514038 1.750273 0.000000 15 H 3.663702 3.488930 3.029426 2.365562 0.000000 16 H 4.088320 4.590213 2.372319 2.585878 1.752834 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): 5.7154432 2.2472822 1.8285539 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5085164045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688592648 A.U. after 10 cycles Convg = 0.8842D-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 1.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 7.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-10 2.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 7.50D-09. 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 -0.000968322 -0.001115643 -0.001109867 2 6 0.000089834 0.001035146 -0.000260992 3 6 0.000262518 0.000180171 0.001781878 4 6 -0.000747557 0.000977534 -0.001461861 5 6 0.001091630 -0.001276542 -0.000380434 6 6 0.000349433 -0.000127907 0.001257478 7 1 -0.000055471 -0.000096187 -0.000283597 8 1 0.000057576 0.000230514 -0.000292308 9 1 0.000234733 -0.000306475 -0.000344788 10 1 -0.000123228 0.000169987 0.000423199 11 1 0.000085212 -0.000220909 0.000081805 12 1 -0.000121517 -0.000253337 0.000166554 13 1 0.000257303 0.000339446 0.000102719 14 1 0.000043533 -0.000078745 0.000510420 15 1 -0.000261551 0.000243399 0.000225519 16 1 -0.000194126 0.000299547 -0.000415725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781878 RMS 0.000612541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 16.26938 # 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 -2.182979 0.933458 -0.324561 2 6 0 -1.370491 0.207054 0.411915 3 6 0 -0.777378 -1.122121 0.008569 4 6 0 0.706203 -0.980563 -0.447997 5 6 0 1.509270 -0.049098 0.428479 6 6 0 2.122615 1.027439 -0.016043 7 1 0 -2.552291 1.882893 0.014065 8 1 0 -1.064391 0.575584 1.374556 9 1 0 1.564244 -0.306483 1.473200 10 1 0 2.083564 1.311292 -1.051869 11 1 0 2.686293 1.670453 0.632963 12 1 0 -2.512882 0.612814 -1.296199 13 1 0 -0.826256 -1.805831 0.851055 14 1 0 -1.350477 -1.559982 -0.801153 15 1 0 0.722399 -0.606705 -1.465297 16 1 0 1.163595 -1.966551 -0.450043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315369 0.000000 3 C 2.512388 1.510356 0.000000 4 C 3.467865 2.542153 1.558687 0.000000 5 C 3.894250 2.891178 2.560559 1.510217 0.000000 6 C 4.317656 3.613581 3.609871 2.494971 1.316330 7 H 1.073539 2.088869 3.490050 4.362415 4.516703 8 H 2.065505 1.075263 2.197839 2.979647 2.812298 9 H 4.337174 3.162707 2.879861 2.209438 1.077363 10 H 4.344551 3.910562 3.902693 2.741238 2.090910 11 H 5.016953 4.318321 4.492811 3.480965 2.093813 12 H 1.075049 2.094601 2.779279 3.690638 4.426099 13 H 3.275130 2.130902 1.086108 2.171873 2.952857 14 H 2.671599 2.143443 1.084350 2.165728 3.460190 15 H 3.480603 2.926827 2.165010 1.083943 2.125201 16 H 4.430052 3.448061 2.165818 1.086915 2.137269 6 7 8 9 10 6 C 0.000000 7 H 4.752625 0.000000 8 H 3.506415 2.402881 0.000000 9 H 2.075806 4.885520 2.774436 0.000000 10 H 1.074724 4.791042 4.042081 3.043495 0.000000 11 H 1.073503 5.279292 3.976975 2.423483 1.825085 12 H 4.826857 1.825225 3.038494 5.013745 4.655630 13 H 4.180325 4.157696 2.449877 2.889567 4.669542 14 H 4.401535 3.736620 3.062058 3.903785 4.483270 15 H 2.594488 4.371521 3.557413 3.071416 2.387970 16 H 3.173650 5.370421 3.841294 2.572005 3.457281 11 12 13 14 15 11 H 0.000000 12 H 5.645502 0.000000 13 H 4.946728 3.647637 0.000000 14 H 5.365437 2.513424 1.750726 0.000000 15 H 3.666745 3.461627 3.033434 2.376265 0.000000 16 H 4.088925 4.570076 2.382897 2.570824 1.753447 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): 5.7491173 2.2384652 1.8266277 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5169460412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689056855 A.U. after 10 cycles Convg = 0.7975D-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 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= 3.87D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 7.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 2.87D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 7.53D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996361 -0.001109177 -0.001013787 2 6 0.000049595 0.001020304 -0.000272694 3 6 0.000265713 0.000258291 0.001639902 4 6 -0.000686546 0.000915619 -0.001305282 5 6 0.001092405 -0.001230138 -0.000389848 6 6 0.000353126 -0.000143083 0.001188970 7 1 -0.000064190 -0.000103947 -0.000268853 8 1 0.000045659 0.000214324 -0.000294027 9 1 0.000227843 -0.000282981 -0.000361971 10 1 -0.000114718 0.000149799 0.000434315 11 1 0.000079454 -0.000215438 0.000064694 12 1 -0.000114277 -0.000239080 0.000178276 13 1 0.000232060 0.000321260 0.000082236 14 1 0.000049160 -0.000054679 0.000471384 15 1 -0.000228005 0.000217223 0.000216355 16 1 -0.000190918 0.000281704 -0.000369669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639902 RMS 0.000582448 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 16.56005 # 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 -2.191912 0.924559 -0.332705 2 6 0 -1.369656 0.214882 0.409322 3 6 0 -0.774589 -1.118078 0.021941 4 6 0 0.700107 -0.972097 -0.457654 5 6 0 1.518266 -0.059627 0.424632 6 6 0 2.125648 1.026040 -0.005635 7 1 0 -2.561471 1.878945 -0.008585 8 1 0 -1.054519 0.602169 1.361567 9 1 0 1.588900 -0.339617 1.462664 10 1 0 2.071113 1.332537 -1.034290 11 1 0 2.699813 1.654233 0.648696 12 1 0 -2.530215 0.584268 -1.294765 13 1 0 -0.805740 -1.787548 0.876645 14 1 0 -1.355988 -1.573642 -0.771970 15 1 0 0.699450 -0.579137 -1.467839 16 1 0 1.155038 -1.958884 -0.485364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315428 0.000000 3 C 2.511363 1.510282 0.000000 4 C 3.460735 2.538599 1.557579 0.000000 5 C 3.912493 2.900980 2.557276 1.510104 0.000000 6 C 4.331119 3.612107 3.606851 2.495805 1.316327 7 H 1.073536 2.089061 3.489416 4.355226 4.537620 8 H 2.065952 1.075209 2.198228 2.977682 2.816921 9 H 4.372188 3.189052 2.875372 2.208531 1.077448 10 H 4.339591 3.895133 3.901174 2.742900 2.090984 11 H 5.042276 4.323149 4.488875 3.481443 2.093699 12 H 1.075085 2.094578 2.777394 3.682119 4.445348 13 H 3.277121 2.132162 1.086130 2.170919 2.931046 14 H 2.670717 2.143468 1.084370 2.165220 3.461998 15 H 3.451030 2.904377 2.163953 1.083924 2.126451 16 H 4.420365 3.449609 2.165127 1.086959 2.137102 6 7 8 9 10 6 C 0.000000 7 H 4.764088 0.000000 8 H 3.487459 2.403826 0.000000 9 H 2.075818 4.930737 2.807996 0.000000 10 H 1.074730 4.776135 4.005389 3.043584 0.000000 11 H 1.073518 5.306941 3.963588 2.423243 1.825156 12 H 4.851193 1.825219 3.038766 5.042230 4.669044 13 H 4.157852 4.160455 2.451078 2.859060 4.654340 14 H 4.412188 3.735813 3.062191 3.897278 4.501078 15 H 2.597821 4.336496 3.532341 3.071862 2.392471 16 H 3.175216 5.363646 3.853867 2.570035 3.460341 11 12 13 14 15 11 H 0.000000 12 H 5.681114 0.000000 13 H 4.917999 3.648882 0.000000 14 H 5.374662 2.511712 1.751131 0.000000 15 H 3.670029 3.437180 3.036850 2.387069 0.000000 16 H 4.089870 4.550148 2.393549 2.556522 1.754001 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): 5.7854742 2.2288195 1.8241319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5162110065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689492918 A.U. after 10 cycles Convg = 0.6593D-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 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 2.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.56D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001018055 -0.001087358 -0.000902629 2 6 0.000011383 0.000999687 -0.000289633 3 6 0.000261617 0.000325614 0.001479803 4 6 -0.000609647 0.000837918 -0.001139739 5 6 0.001080093 -0.001168541 -0.000386627 6 6 0.000352433 -0.000156375 0.001107972 7 1 -0.000071927 -0.000110040 -0.000250295 8 1 0.000033663 0.000195740 -0.000296008 9 1 0.000217135 -0.000254445 -0.000375764 10 1 -0.000104013 0.000125847 0.000441777 11 1 0.000072158 -0.000206701 0.000046600 12 1 -0.000106532 -0.000221008 0.000191313 13 1 0.000204776 0.000300764 0.000062392 14 1 0.000053667 -0.000032008 0.000428775 15 1 -0.000192596 0.000190207 0.000203847 16 1 -0.000184155 0.000260698 -0.000321784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479803 RMS 0.000547435 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 16.85072 # 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 -2.201772 0.915303 -0.340450 2 6 0 -1.369020 0.223032 0.406418 3 6 0 -0.771701 -1.113298 0.034771 4 6 0 0.694339 -0.963845 -0.466669 5 6 0 1.527768 -0.070351 0.420523 6 6 0 2.128916 1.024425 0.004828 7 1 0 -2.572132 1.874205 -0.030915 8 1 0 -1.044740 0.629107 1.347643 9 1 0 1.614525 -0.373000 1.451021 10 1 0 2.058520 1.353681 -1.015803 11 1 0 2.713729 1.637650 0.663933 12 1 0 -2.548537 0.555175 -1.292263 13 1 0 -0.786060 -1.768749 0.900735 14 1 0 -1.360691 -1.585599 -0.743634 15 1 0 0.678056 -0.552945 -1.469527 16 1 0 1.145765 -1.951294 -0.518693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315494 0.000000 3 C 2.510202 1.510195 0.000000 4 C 3.454647 2.535430 1.556616 0.000000 5 C 3.931928 2.911641 2.554232 1.509982 0.000000 6 C 4.345800 3.610963 3.603378 2.496704 1.316326 7 H 1.073533 2.089285 3.488702 4.349051 4.560073 8 H 2.066467 1.075156 2.198672 2.975504 2.822515 9 H 4.408312 3.216829 2.871913 2.207573 1.077521 10 H 4.335708 3.879318 3.898698 2.744715 2.091075 11 H 5.068798 4.328544 4.484616 3.481949 2.093566 12 H 1.075122 2.094539 2.775242 3.674952 4.465555 13 H 3.278554 2.133397 1.086147 2.170080 2.910148 14 H 2.669173 2.143323 1.084385 2.164818 3.463298 15 H 3.424029 2.883024 2.163032 1.083895 2.127721 16 H 4.410799 3.450748 2.164540 1.086990 2.136820 6 7 8 9 10 6 C 0.000000 7 H 4.777368 0.000000 8 H 3.468649 2.404915 0.000000 9 H 2.075782 4.977365 2.843695 0.000000 10 H 1.074734 4.762760 3.967507 3.043646 0.000000 11 H 1.073532 5.336581 3.951039 2.422905 1.825227 12 H 4.876598 1.825211 3.039075 5.071312 4.683911 13 H 4.135402 4.162828 2.452826 2.830855 4.638354 14 H 4.421513 3.734408 3.062383 3.890864 4.517129 15 H 2.601310 4.303997 3.507382 3.072289 2.397242 16 H 3.177351 5.356783 3.865228 2.567201 3.464549 11 12 13 14 15 11 H 0.000000 12 H 5.717508 0.000000 13 H 4.889596 3.649135 0.000000 14 H 5.382516 2.508961 1.751483 0.000000 15 H 3.673462 3.416176 3.039730 2.397871 0.000000 16 H 4.091165 4.530857 2.404172 2.542961 1.754485 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): 5.8247060 2.2182701 1.8209595 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5044327787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689897544 A.U. after 10 cycles Convg = 0.5521D-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 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= 3.87D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 8.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 2.83D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 7.55D-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 -0.001031314 -0.001052163 -0.000780142 2 6 -0.000022869 0.000974093 -0.000311850 3 6 0.000251402 0.000380052 0.001308313 4 6 -0.000521250 0.000748442 -0.000971881 5 6 0.001053831 -0.001093918 -0.000371122 6 6 0.000347332 -0.000167676 0.001018014 7 1 -0.000078284 -0.000114083 -0.000228703 8 1 0.000021884 0.000175206 -0.000298892 9 1 0.000202658 -0.000221876 -0.000384951 10 1 -0.000091299 0.000099016 0.000444623 11 1 0.000063659 -0.000194898 0.000028611 12 1 -0.000098260 -0.000199660 0.000205829 13 1 0.000176636 0.000278473 0.000044099 14 1 0.000056734 -0.000011575 0.000383976 15 1 -0.000156901 0.000163496 0.000187955 16 1 -0.000173958 0.000237069 -0.000273879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308313 RMS 0.000509132 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 17.14137 # 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 -2.212692 0.905714 -0.347681 2 6 0 -1.368551 0.231552 0.403089 3 6 0 -0.768735 -1.107771 0.046960 4 6 0 0.689012 -0.955887 -0.474998 5 6 0 1.537773 -0.081236 0.416208 6 6 0 2.132439 1.022570 0.015332 7 1 0 -2.584366 1.868681 -0.052699 8 1 0 -1.034880 0.656474 1.332583 9 1 0 1.641012 -0.406448 1.438340 10 1 0 2.045898 1.374529 -0.996444 11 1 0 2.727989 1.620804 0.678609 12 1 0 -2.568164 0.525568 -1.288476 13 1 0 -0.767394 -1.749454 0.923306 14 1 0 -1.364598 -1.595846 -0.716353 15 1 0 0.658477 -0.528283 -1.470472 16 1 0 1.135929 -1.943942 -0.549823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315570 0.000000 3 C 2.508959 1.510097 0.000000 4 C 3.449878 2.532708 1.555806 0.000000 5 C 3.952667 2.923136 2.551489 1.509853 0.000000 6 C 4.361835 3.610124 3.599467 2.497638 1.316327 7 H 1.073528 2.089532 3.487939 4.344137 4.584112 8 H 2.067038 1.075107 2.199141 2.973022 2.828869 9 H 4.445523 3.245960 2.869612 2.206592 1.077579 10 H 4.333160 3.863101 3.895210 2.746614 2.091179 11 H 5.096563 4.334463 4.480087 3.482466 2.093420 12 H 1.075160 2.094495 2.772928 3.669557 4.486967 13 H 3.279362 2.134573 1.086160 2.169360 2.890311 14 H 2.667018 2.143024 1.084397 2.164513 3.464173 15 H 3.400091 2.862939 2.162253 1.083857 2.128984 16 H 4.401666 3.451555 2.164041 1.087008 2.136438 6 7 8 9 10 6 C 0.000000 7 H 4.792577 0.000000 8 H 3.449795 2.406109 0.000000 9 H 2.075704 5.025259 2.881212 0.000000 10 H 1.074735 4.751230 3.928252 3.043680 0.000000 11 H 1.073545 5.368182 3.939136 2.422491 1.825294 12 H 4.903325 1.825202 3.039416 5.101112 4.700594 13 H 4.113098 4.164719 2.455107 2.805235 4.621615 14 H 4.429530 3.732455 3.062646 3.884722 4.531343 15 H 2.604865 4.274523 3.482560 3.072687 2.402152 16 H 3.180036 5.350124 3.875310 2.563550 3.469837 11 12 13 14 15 11 H 0.000000 12 H 5.754841 0.000000 13 H 4.861710 3.648353 0.000000 14 H 5.389065 2.505253 1.751780 0.000000 15 H 3.676955 3.399255 3.042128 2.408572 0.000000 16 H 4.092813 4.512692 2.414658 2.530126 1.754892 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): 5.8670096 2.2067619 1.8170113 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4800156435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690268731 A.U. after 10 cycles Convg = 0.6273D-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 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= 3.87D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.45D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 2.81D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 7.51D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 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 -0.001033762 -0.001006587 -0.000650453 2 6 -0.000051779 0.000944438 -0.000338647 3 6 0.000236436 0.000420206 0.001132295 4 6 -0.000426517 0.000651853 -0.000808295 5 6 0.001012914 -0.001008599 -0.000344616 6 6 0.000338415 -0.000177055 0.000922920 7 1 -0.000082955 -0.000115821 -0.000205050 8 1 0.000010372 0.000153057 -0.000303433 9 1 0.000184640 -0.000186631 -0.000388059 10 1 -0.000076832 0.000070570 0.000441592 11 1 0.000054433 -0.000180410 0.000011927 12 1 -0.000089187 -0.000175631 0.000222122 13 1 0.000148833 0.000254984 0.000027997 14 1 0.000058146 0.000005992 0.000338452 15 1 -0.000122493 0.000138097 0.000168933 16 1 -0.000160667 0.000211539 -0.000227684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132295 RMS 0.000469192 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 17.43201 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224798 0.895821 -0.354261 2 6 0 -1.368200 0.240483 0.399208 3 6 0 -0.765708 -1.101500 0.058398 4 6 0 0.684237 -0.948309 -0.482603 5 6 0 1.548240 -0.092230 0.411762 6 6 0 2.136245 1.020451 0.025859 7 1 0 -2.598232 1.862401 -0.073688 8 1 0 -1.024708 0.684347 1.316139 9 1 0 1.668144 -0.439706 1.424750 10 1 0 2.033432 1.394836 -0.976294 11 1 0 2.742512 1.603820 0.692672 12 1 0 -2.589435 0.495481 -1.283141 13 1 0 -0.749911 -1.729690 0.944342 14 1 0 -1.367728 -1.604394 -0.690340 15 1 0 0.640962 -0.505308 -1.470797 16 1 0 1.125714 -1.936989 -0.578555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315654 0.000000 3 C 2.507692 1.509989 0.000000 4 C 3.446704 2.530477 1.555150 0.000000 5 C 3.974777 2.935384 2.549088 1.509723 0.000000 6 C 4.379351 3.609553 3.595145 2.498575 1.316332 7 H 1.073523 2.089792 3.487162 4.340726 4.609716 8 H 2.067649 1.075064 2.199601 2.970106 2.835672 9 H 4.483694 3.276244 2.868541 2.205617 1.077619 10 H 4.332259 3.846510 3.890690 2.748525 2.091286 11 H 5.125574 4.340825 4.475341 3.482978 2.093271 12 H 1.075198 2.094455 2.770570 3.666377 4.509818 13 H 3.279477 2.135657 1.086172 2.168757 2.871657 14 H 2.664319 2.142589 1.084406 2.164292 3.464699 15 H 3.379704 2.844267 2.161621 1.083813 2.130215 16 H 4.393296 3.452102 2.163614 1.087013 2.135975 6 7 8 9 10 6 C 0.000000 7 H 4.809788 0.000000 8 H 3.430657 2.407365 0.000000 9 H 2.075590 5.074148 2.920059 0.000000 10 H 1.074731 4.741902 3.887450 3.043681 0.000000 11 H 1.073555 5.401641 3.927606 2.422025 1.825354 12 H 4.931646 1.825192 3.039786 5.131689 4.719523 13 H 4.091061 4.166028 2.457910 2.782416 4.604183 14 H 4.436279 3.730023 3.062998 3.878997 4.543681 15 H 2.608408 4.248569 3.457853 3.073044 2.407084 16 H 3.183228 5.343971 3.884016 2.559163 3.476091 11 12 13 14 15 11 H 0.000000 12 H 5.793265 0.000000 13 H 4.834527 3.646494 0.000000 14 H 5.394389 2.500692 1.752021 0.000000 15 H 3.680426 3.387073 3.044099 2.419078 0.000000 16 H 4.094800 4.496186 2.424903 2.518008 1.755219 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): 5.9125819 2.1942686 1.8122047 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4418375718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690605737 A.U. after 10 cycles Convg = 0.7188D-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 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= 3.87D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 2.78D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.42D-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 -0.001022947 -0.000954398 -0.000517891 2 6 -0.000074937 0.000911760 -0.000368672 3 6 0.000218198 0.000445489 0.000958350 4 6 -0.000330984 0.000553228 -0.000655050 5 6 0.000957097 -0.000915100 -0.000309252 6 6 0.000326908 -0.000184669 0.000826517 7 1 -0.000085765 -0.000115190 -0.000180438 8 1 -0.000001154 0.000129440 -0.000310419 9 1 0.000163603 -0.000150466 -0.000383403 10 1 -0.000061007 0.000042174 0.000431181 11 1 0.000045072 -0.000163830 -0.000002261 12 1 -0.000078723 -0.000149458 0.000240616 13 1 0.000122479 0.000230933 0.000014423 14 1 0.000057833 0.000020301 0.000293668 15 1 -0.000090826 0.000114813 0.000147372 16 1 -0.000144846 0.000184974 -0.000184743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022947 RMS 0.000429175 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: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 17.72262 # 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 -2.238192 0.885654 -0.360035 2 6 0 -1.367900 0.249851 0.394640 3 6 0 -0.762641 -1.094511 0.068970 4 6 0 0.680116 -0.941192 -0.489466 5 6 0 1.559086 -0.103254 0.407278 6 6 0 2.140367 1.018038 0.036381 7 1 0 -2.613735 1.855411 -0.093618 8 1 0 -1.013955 0.712792 1.298023 9 1 0 1.695575 -0.472449 1.410458 10 1 0 2.021401 1.414307 -0.955506 11 1 0 2.757194 1.586840 0.706100 12 1 0 -2.612695 0.464948 -1.275945 13 1 0 -0.733756 -1.709497 0.963819 14 1 0 -1.370110 -1.611279 -0.665799 15 1 0 0.625732 -0.484168 -1.470647 16 1 0 1.115330 -1.930578 -0.604711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315746 0.000000 3 C 2.506462 1.509871 0.000000 4 C 3.445379 2.528754 1.554640 0.000000 5 C 3.998254 2.948235 2.547050 1.509596 0.000000 6 C 4.398461 3.609211 3.590458 2.499486 1.316339 7 H 1.073518 2.090053 3.486406 4.339025 4.636777 8 H 2.068283 1.075032 2.200017 2.966590 2.842516 9 H 4.522568 3.307338 2.868690 2.204674 1.077638 10 H 4.333382 3.829649 3.885179 2.750384 2.091388 11 H 5.155792 4.347522 4.470438 3.483472 2.093125 12 H 1.075238 2.094430 2.768286 3.665840 4.534298 13 H 3.278830 2.136621 1.086185 2.168263 2.854274 14 H 2.661152 2.142041 1.084413 2.164148 3.464943 15 H 3.363321 2.827127 2.161138 1.083764 2.131396 16 H 4.386017 3.452449 2.163246 1.087005 2.135452 6 7 8 9 10 6 C 0.000000 7 H 4.829035 0.000000 8 H 3.410963 2.408638 0.000000 9 H 2.075447 5.123605 2.959560 0.000000 10 H 1.074719 4.735178 3.844984 3.043648 0.000000 11 H 1.073561 5.436778 3.916107 2.421534 1.825402 12 H 4.961826 1.825181 3.040182 5.163010 4.741183 13 H 4.069420 4.166661 2.461238 2.762503 4.586159 14 H 4.441826 3.727189 3.063454 3.873784 4.554169 15 H 2.611873 4.226581 3.433194 3.073348 2.411944 16 H 3.186854 5.338620 3.891229 2.554159 3.483142 11 12 13 14 15 11 H 0.000000 12 H 5.832911 0.000000 13 H 4.808221 3.643511 0.000000 14 H 5.398584 2.495399 1.752212 0.000000 15 H 3.683807 3.380257 3.045696 2.429310 0.000000 16 H 4.097093 4.481883 2.434807 2.506611 1.755464 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): 5.9616125 2.1807991 1.8064835 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3894313939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690908961 A.U. after 10 cycles Convg = 0.7507D-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 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= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 2.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 7.31D-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 -0.000996718 -0.000899651 -0.000386794 2 6 -0.000093203 0.000877087 -0.000400044 3 6 0.000198136 0.000456117 0.000792386 4 6 -0.000240050 0.000457674 -0.000517188 5 6 0.000886994 -0.000816152 -0.000267801 6 6 0.000314589 -0.000190637 0.000732284 7 1 -0.000086710 -0.000112332 -0.000155989 8 1 -0.000013366 0.000104298 -0.000320522 9 1 0.000140440 -0.000115497 -0.000369320 10 1 -0.000044430 0.000015830 0.000411874 11 1 0.000036234 -0.000145952 -0.000012947 12 1 -0.000065979 -0.000121514 0.000261753 13 1 0.000098487 0.000206983 0.000003385 14 1 0.000055897 0.000031228 0.000250986 15 1 -0.000063066 0.000094173 0.000124210 16 1 -0.000127255 0.000158346 -0.000146273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996718 RMS 0.000390430 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 18.01322 # 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 -2.252939 0.875245 -0.364839 2 6 0 -1.367575 0.259664 0.389246 3 6 0 -0.759554 -1.086853 0.078560 4 6 0 0.676735 -0.934602 -0.495584 5 6 0 1.570176 -0.114197 0.402870 6 6 0 2.144860 1.015301 0.046859 7 1 0 -2.630821 1.847780 -0.112229 8 1 0 -1.002341 0.741850 1.277924 9 1 0 1.722821 -0.504281 1.395761 10 1 0 2.010190 1.432611 -0.934310 11 1 0 2.771914 1.570011 0.718900 12 1 0 -2.638244 0.434005 -1.266544 13 1 0 -0.719041 -1.688936 0.981717 14 1 0 -1.371791 -1.616568 -0.642919 15 1 0 0.612954 -0.464983 -1.470173 16 1 0 1.105010 -1.924824 -0.628157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315847 0.000000 3 C 2.505320 1.509743 0.000000 4 C 3.446103 2.527527 1.554267 0.000000 5 C 4.023006 2.961475 2.545364 1.509477 0.000000 6 C 4.419247 3.609074 3.585482 2.500352 1.316348 7 H 1.073513 2.090306 3.485701 4.339185 4.665088 8 H 2.068927 1.075011 2.200359 2.962283 2.848926 9 H 4.561739 3.338746 2.869946 2.203783 1.077635 10 H 4.336960 3.812729 3.878800 2.752141 2.091478 11 H 5.187131 4.354428 4.465448 3.483939 2.092989 12 H 1.075279 2.094429 2.766187 3.668317 4.560511 13 H 3.277358 2.137442 1.086203 2.167862 2.838200 14 H 2.657608 2.141408 1.084419 2.164080 3.464962 15 H 3.351315 2.811591 2.160804 1.083713 2.132514 16 H 4.380130 3.452646 2.162924 1.086984 2.134893 6 7 8 9 10 6 C 0.000000 7 H 4.850305 0.000000 8 H 3.390453 2.409886 0.000000 9 H 2.075279 5.173047 2.998872 0.000000 10 H 1.074699 4.731508 3.800852 3.043578 0.000000 11 H 1.073563 5.473342 3.904274 2.421037 1.825433 12 H 4.994098 1.825173 3.040603 5.194914 4.766081 13 H 4.048306 4.166530 2.465100 2.745456 4.567704 14 H 4.446276 3.724042 3.064028 3.869111 4.562916 15 H 2.615218 4.208914 3.408470 3.073585 2.416668 16 H 3.190810 5.334337 3.896822 2.548701 3.490767 11 12 13 14 15 11 H 0.000000 12 H 5.873866 0.000000 13 H 4.782946 3.639354 0.000000 14 H 5.401771 2.489510 1.752359 0.000000 15 H 3.687051 3.379339 3.046972 2.439203 0.000000 16 H 4.099634 4.470298 2.444279 2.495953 1.755633 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): 6.0142728 2.1663992 1.7998259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3230735459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691179746 A.U. after 10 cycles Convg = 0.7427D-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 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 9.71D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 2.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.20D-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 -0.000953597 -0.000846101 -0.000261256 2 6 -0.000108790 0.000841332 -0.000430548 3 6 0.000177516 0.000453127 0.000639209 4 6 -0.000158288 0.000369838 -0.000398180 5 6 0.000804413 -0.000714773 -0.000223281 6 6 0.000303497 -0.000194931 0.000642977 7 1 -0.000085972 -0.000107577 -0.000132723 8 1 -0.000027273 0.000077377 -0.000334093 9 1 0.000116421 -0.000083996 -0.000344658 10 1 -0.000027927 -0.000006335 0.000382570 11 1 0.000028562 -0.000127709 -0.000019514 12 1 -0.000049890 -0.000091953 0.000285758 13 1 0.000077476 0.000183756 -0.000005374 14 1 0.000052607 0.000038886 0.000211525 15 1 -0.000039963 0.000076410 0.000100663 16 1 -0.000108791 0.000132647 -0.000113076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953597 RMS 0.000354022 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 18.30380 # 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 -2.269050 0.864625 -0.368505 2 6 0 -1.367152 0.269898 0.382903 3 6 0 -0.756467 -1.078601 0.087060 4 6 0 0.674149 -0.928580 -0.500976 5 6 0 1.581328 -0.124921 0.398670 6 6 0 2.149800 1.012207 0.057236 7 1 0 -2.649383 1.839583 -0.129280 8 1 0 -0.989630 0.771512 1.255541 9 1 0 1.749276 -0.534757 1.381050 10 1 0 2.000285 1.449402 -0.913031 11 1 0 2.786559 1.553470 0.731108 12 1 0 -2.666287 0.402701 -1.254588 13 1 0 -0.705834 -1.668087 0.998014 14 1 0 -1.372826 -1.620364 -0.621859 15 1 0 0.602726 -0.447819 -1.469530 16 1 0 1.094990 -1.919793 -0.648821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315954 0.000000 3 C 2.504311 1.509605 0.000000 4 C 3.448993 2.526757 1.554013 0.000000 5 C 4.048848 2.974838 2.543992 1.509372 0.000000 6 C 4.441764 3.609159 3.580329 2.501160 1.316357 7 H 1.073510 2.090540 3.485073 4.341284 4.694350 8 H 2.069567 1.075006 2.200598 2.956997 2.854408 9 H 4.600669 3.369850 2.872095 2.202957 1.077610 10 H 4.343466 3.796091 3.871778 2.753766 2.091549 11 H 5.219467 4.361435 4.460452 3.484376 2.092867 12 H 1.075320 2.094460 2.764360 3.674065 4.588450 13 H 3.275003 2.138103 1.086229 2.167532 2.823417 14 H 2.653785 2.140717 1.084423 2.164090 3.464803 15 H 3.343929 2.797685 2.160617 1.083664 2.133564 16 H 4.375879 3.452729 2.162641 1.086953 2.134321 6 7 8 9 10 6 C 0.000000 7 H 4.873550 0.000000 8 H 3.368960 2.411075 0.000000 9 H 2.075090 5.221761 3.037054 0.000000 10 H 1.074669 4.731376 3.755241 3.043468 0.000000 11 H 1.073560 5.511043 3.891798 2.420551 1.825446 12 H 5.028625 1.825166 3.041043 5.227103 4.794699 13 H 4.027863 4.165563 2.469515 2.731066 4.549056 14 H 4.449774 3.720681 3.064726 3.864934 4.570134 15 H 2.618420 4.195794 3.383545 3.073750 2.421221 16 H 3.194958 5.331337 3.900687 2.542989 3.498691 11 12 13 14 15 11 H 0.000000 12 H 5.916146 0.000000 13 H 4.758831 3.633972 0.000000 14 H 5.404094 2.483179 1.752469 0.000000 15 H 3.690134 3.384676 3.047976 2.448717 0.000000 16 H 4.102336 4.461853 2.453241 2.486061 1.755731 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): 6.0706999 2.1511454 1.7922466 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2437121317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691420137 A.U. after 10 cycles Convg = 0.7092D-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 1.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 9.27D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 2.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.07D-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 -0.000893182 -0.000796519 -0.000144939 2 6 -0.000124861 0.000805052 -0.000457879 3 6 0.000157321 0.000438272 0.000502212 4 6 -0.000088921 0.000293374 -0.000299559 5 6 0.000712461 -0.000614188 -0.000178556 6 6 0.000295485 -0.000197282 0.000560341 7 1 -0.000083873 -0.000101402 -0.000111429 8 1 -0.000043967 0.000048400 -0.000350798 9 1 0.000093028 -0.000058009 -0.000309371 10 1 -0.000012461 -0.000022487 0.000343199 11 1 0.000022542 -0.000110056 -0.000021921 12 1 -0.000029475 -0.000060778 0.000312287 13 1 0.000059721 0.000161764 -0.000012256 14 1 0.000048352 0.000043582 0.000176061 15 1 -0.000021774 0.000061488 0.000078075 16 1 -0.000090396 0.000108790 -0.000085467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893182 RMS 0.000320724 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 18.59435 # 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 -2.286477 0.853826 -0.370887 2 6 0 -1.366587 0.280492 0.375515 3 6 0 -0.753406 -1.069855 0.094380 4 6 0 0.672382 -0.923131 -0.505679 5 6 0 1.592334 -0.135269 0.394820 6 6 0 2.155289 1.008724 0.067435 7 1 0 -2.669270 1.830899 -0.144569 8 1 0 -0.975698 0.801694 1.230624 9 1 0 1.774270 -0.563422 1.366792 10 1 0 1.992245 1.464346 -0.892072 11 1 0 2.801047 1.537328 0.742782 12 1 0 -2.696874 0.371111 -1.239772 13 1 0 -0.694158 -1.647058 1.012693 14 1 0 -1.373277 -1.622808 -0.602744 15 1 0 0.595064 -0.432673 -1.468854 16 1 0 1.085500 -1.915494 -0.666707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316065 0.000000 3 C 2.503463 1.509458 0.000000 4 C 3.454069 2.526382 1.553857 0.000000 5 C 4.075512 2.988050 2.542875 1.509284 0.000000 6 C 4.466028 3.609549 3.575153 2.501907 1.316366 7 H 1.073509 2.090748 3.484537 4.345310 4.724195 8 H 2.070193 1.075015 2.200718 2.950583 2.858541 9 H 4.638727 3.399971 2.874831 2.202203 1.077564 10 H 4.353371 3.780217 3.864435 2.755247 2.091600 11 H 5.252651 4.368489 4.455554 3.484786 2.092760 12 H 1.075361 2.094524 2.762863 3.683184 4.617967 13 H 3.271727 2.138599 1.086266 2.167246 2.809861 14 H 2.649794 2.139997 1.084425 2.164183 3.464499 15 H 3.341241 2.785386 2.160572 1.083620 2.134544 16 H 4.373428 3.452725 2.162391 1.086913 2.133757 6 7 8 9 10 6 C 0.000000 7 H 4.898702 0.000000 8 H 3.346483 2.412178 0.000000 9 H 2.074885 5.268968 3.073176 0.000000 10 H 1.074629 4.735276 3.708589 3.043324 0.000000 11 H 1.073554 5.549589 3.878524 2.420085 1.825440 12 H 5.065454 1.825161 3.041498 5.259150 4.827411 13 H 4.008246 4.163712 2.474499 2.718969 4.530533 14 H 4.452513 3.717205 3.065537 3.861143 4.576130 15 H 2.621471 4.187285 3.358294 3.073843 2.425587 16 H 3.199135 5.329763 3.902757 2.537247 3.506607 11 12 13 14 15 11 H 0.000000 12 H 5.959675 0.000000 13 H 4.735992 3.627324 0.000000 14 H 5.405726 2.476576 1.752549 0.000000 15 H 3.693047 3.396381 3.048754 2.457831 0.000000 16 H 4.105087 4.456828 2.461630 2.476961 1.755769 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): 6.1309779 2.1351313 1.7837937 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1527207395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691632602 A.U. after 10 cycles Convg = 0.6530D-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 1.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-01 9.03D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.16D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.23 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 -0.000816368 -0.000752179 -0.000040922 2 6 -0.000144631 0.000768238 -0.000479833 3 6 0.000138182 0.000413792 0.000383273 4 6 -0.000033537 0.000230498 -0.000220916 5 6 0.000615293 -0.000517553 -0.000135973 6 6 0.000291663 -0.000197242 0.000485032 7 1 -0.000080782 -0.000094332 -0.000092575 8 1 -0.000064198 0.000017351 -0.000369285 9 1 0.000071651 -0.000038845 -0.000265031 10 1 0.000001067 -0.000031600 0.000295246 11 1 0.000018383 -0.000093828 -0.000020759 12 1 -0.000004231 -0.000028087 0.000340028 13 1 0.000045162 0.000141359 -0.000017673 14 1 0.000043568 0.000045739 0.000144979 15 1 -0.000008277 0.000049173 0.000057718 16 1 -0.000072944 0.000087516 -0.000063309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816368 RMS 0.000291035 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 18.88488 # 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 -2.305112 0.842881 -0.371872 2 6 0 -1.365882 0.291349 0.367032 3 6 0 -0.750399 -1.060729 0.100455 4 6 0 0.671417 -0.918215 -0.509743 5 6 0 1.602980 -0.145077 0.391466 6 6 0 2.161456 1.004828 0.077361 7 1 0 -2.690307 1.821797 -0.157940 8 1 0 -0.960589 0.832224 1.203034 9 1 0 1.797136 -0.589855 1.353492 10 1 0 1.986652 1.477159 -0.871891 11 1 0 2.815350 1.521659 0.753975 12 1 0 -2.729862 0.339352 -1.221889 13 1 0 -0.683990 -1.625977 1.025745 14 1 0 -1.373202 -1.624070 -0.585653 15 1 0 0.589895 -0.419452 -1.468254 16 1 0 1.076739 -1.911873 -0.681902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 C 2.502789 1.509303 0.000000 4 C 3.461241 2.526335 1.553774 0.000000 5 C 4.102673 3.000868 2.541948 1.509215 0.000000 6 C 4.492022 3.610412 3.570148 2.502599 1.316374 7 H 1.073509 2.090925 3.484102 4.351163 4.754236 8 H 2.070793 1.075038 2.200711 2.942972 2.861057 9 H 4.675259 3.428455 2.877804 2.201524 1.077505 10 H 4.367100 3.765709 3.857173 2.756594 2.091632 11 H 5.286530 4.375625 4.450886 3.485171 2.092669 12 H 1.075399 2.094616 2.761719 3.695582 4.648775 13 H 3.267511 2.138929 1.086314 2.166975 2.797429 14 H 2.645752 2.139274 1.084427 2.164362 3.464079 15 H 3.343142 2.774631 2.160665 1.083583 2.135458 16 H 4.372837 3.452658 2.162167 1.086867 2.133217 6 7 8 9 10 6 C 0.000000 7 H 4.925689 0.000000 8 H 3.323266 2.413178 0.000000 9 H 2.074670 5.313909 3.106443 0.000000 10 H 1.074584 4.743675 3.661624 3.043155 0.000000 11 H 1.073545 5.588733 3.864543 2.419643 1.825421 12 H 5.104498 1.825157 3.041957 5.290532 4.864423 13 H 3.989628 4.160957 2.480058 2.708681 4.512517 14 H 4.454717 3.713719 3.066436 3.857580 4.581286 15 H 2.624366 4.183282 3.332637 3.073876 2.429755 16 H 3.203160 5.329678 3.903045 2.531705 3.514196 11 12 13 14 15 11 H 0.000000 12 H 6.004271 0.000000 13 H 4.714537 3.619388 0.000000 14 H 5.406865 2.469889 1.752604 0.000000 15 H 3.695790 3.414275 3.049347 2.466544 0.000000 16 H 4.107755 4.455313 2.469405 2.468665 1.755758 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): 6.1951209 2.1184508 1.7745397 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0515538202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691819759 A.U. after 10 cycles Convg = 0.5729D-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 1.70D+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= 3.84D-01 8.96D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.64D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.29D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725334 -0.000712675 0.000048392 2 6 -0.000170239 0.000730230 -0.000494438 3 6 0.000120366 0.000382081 0.000282881 4 6 0.000007828 0.000181774 -0.000160301 5 6 0.000517544 -0.000427475 -0.000097181 6 6 0.000291891 -0.000194404 0.000416793 7 1 -0.000076998 -0.000086837 -0.000076291 8 1 -0.000087910 -0.000015207 -0.000387074 9 1 0.000053247 -0.000026648 -0.000214917 10 1 0.000012048 -0.000033860 0.000241884 11 1 0.000015945 -0.000079592 -0.000017121 12 1 0.000025486 0.000005620 0.000366529 13 1 0.000033488 0.000122717 -0.000021943 14 1 0.000038661 0.000045834 0.000118313 15 1 0.000001111 0.000039128 0.000040574 16 1 -0.000057136 0.000069315 -0.000046099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730230 RMS 0.000265174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.17540 # 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 -2.324786 0.831824 -0.371401 2 6 0 -1.365096 0.302334 0.357459 3 6 0 -0.747479 -1.051349 0.105255 4 6 0 0.671206 -0.913750 -0.513223 5 6 0 1.613072 -0.154192 0.388741 6 6 0 2.168446 1.000499 0.086903 7 1 0 -2.712315 1.812334 -0.169300 8 1 0 -0.944539 0.862842 1.172776 9 1 0 1.817284 -0.613711 1.341638 10 1 0 1.984052 1.487631 -0.852955 11 1 0 2.829506 1.506489 0.764732 12 1 0 -2.764906 0.307586 -1.200871 13 1 0 -0.675273 -1.604990 1.037176 14 1 0 -1.372655 -1.624346 -0.570623 15 1 0 0.587068 -0.407980 -1.467796 16 1 0 1.068862 -1.908817 -0.694573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316283 0.000000 3 C 2.502287 1.509144 0.000000 4 C 3.470318 2.526553 1.553742 0.000000 5 C 4.129984 3.013119 2.541153 1.509165 0.000000 6 C 4.519694 3.612002 3.565535 2.503244 1.316381 7 H 1.073510 2.091070 3.483768 4.358672 4.784099 8 H 2.071359 1.075072 2.200582 2.934195 2.861895 9 H 4.709652 3.454750 2.880657 2.200916 1.077439 10 H 4.384982 3.753242 3.850435 2.757828 2.091655 11 H 5.320967 4.382984 4.446602 3.485539 2.092592 12 H 1.075431 2.094728 2.760920 3.710982 4.680470 13 H 3.262368 2.139102 1.086374 2.166692 2.786002 14 H 2.641782 2.138571 1.084427 2.164627 3.463568 15 H 3.349342 2.765329 2.160886 1.083555 2.136310 16 H 4.374059 3.452551 2.161959 1.086819 2.132708 6 7 8 9 10 6 C 0.000000 7 H 4.954447 0.000000 8 H 3.299810 2.414070 0.000000 9 H 2.074452 5.355922 3.136302 0.000000 10 H 1.074538 4.756961 3.615328 3.042975 0.000000 11 H 1.073535 5.628297 3.850220 2.419228 1.825393 12 H 5.145528 1.825150 3.042408 5.320678 4.905727 13 H 3.972195 4.157310 2.486179 2.699661 4.495432 14 H 4.456630 3.710325 3.067381 3.854068 4.586022 15 H 2.627101 4.183517 3.306573 3.073870 2.433708 16 H 3.206853 5.331057 3.901649 2.526577 3.521153 11 12 13 14 15 11 H 0.000000 12 H 6.049662 0.000000 13 H 4.694571 3.610176 0.000000 14 H 5.407722 2.463318 1.752637 0.000000 15 H 3.698364 3.437880 3.049790 2.474869 0.000000 16 H 4.110201 4.457191 2.476544 2.461157 1.755708 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): 6.2630616 2.1011858 1.7645730 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9414471828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691984128 A.U. after 10 cycles Convg = 0.4729D-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 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-01 9.00D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 7.60D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623254 -0.000676207 0.000121345 2 6 -0.000201910 0.000689893 -0.000500055 3 6 0.000103853 0.000345369 0.000200424 4 6 0.000036305 0.000146196 -0.000114859 5 6 0.000423625 -0.000345536 -0.000063148 6 6 0.000294557 -0.000188676 0.000354823 7 1 -0.000072661 -0.000079259 -0.000062431 8 1 -0.000114010 -0.000048017 -0.000400943 9 1 0.000038147 -0.000020302 -0.000163482 10 1 0.000020310 -0.000030722 0.000187484 11 1 0.000014789 -0.000067564 -0.000012320 12 1 0.000058321 0.000039272 0.000388535 13 1 0.000024249 0.000105847 -0.000025267 14 1 0.000033949 0.000044347 0.000095834 15 1 0.000007159 0.000030983 0.000027176 16 1 -0.000043429 0.000054374 -0.000033116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689893 RMS 0.000242998 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 19.46592 # 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 -2.345295 0.820691 -0.369475 2 6 0 -1.364337 0.313295 0.346856 3 6 0 -0.744681 -1.041840 0.108789 4 6 0 0.671668 -0.909619 -0.516174 5 6 0 1.622455 -0.162484 0.386751 6 6 0 2.176405 0.995727 0.095952 7 1 0 -2.735117 1.802547 -0.178624 8 1 0 -0.927948 0.893235 1.140014 9 1 0 1.834261 -0.634752 1.331651 10 1 0 1.984899 1.495644 -0.835688 11 1 0 2.843610 1.491799 0.775073 12 1 0 -2.801497 0.276004 -1.176813 13 1 0 -0.667921 -1.584247 1.047016 14 1 0 -1.371681 -1.623835 -0.557642 15 1 0 0.586362 -0.398006 -1.467503 16 1 0 1.061965 -1.906166 -0.704954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.501943 1.508986 0.000000 4 C 3.481028 2.526985 1.553739 0.000000 5 C 4.157108 3.024712 2.540445 1.509133 0.000000 6 C 4.548959 3.614626 3.561543 2.503853 1.316388 7 H 1.073512 2.091182 3.483530 4.367604 4.813464 8 H 2.071882 1.075113 2.200347 2.924383 2.861206 9 H 4.741395 3.478454 2.883063 2.200371 1.077374 10 H 4.407209 3.743494 3.844667 2.758977 2.091677 11 H 5.355848 4.390793 4.442870 3.485895 2.092526 12 H 1.075453 2.094847 2.760430 3.728943 4.712574 13 H 3.256341 2.139131 1.086447 2.166375 2.775460 14 H 2.637999 2.137906 1.084426 2.164970 3.462987 15 H 3.359389 2.757367 2.161225 1.083536 2.137105 16 H 4.376952 3.452426 2.161760 1.086773 2.132228 6 7 8 9 10 6 C 0.000000 7 H 4.984917 0.000000 8 H 3.276824 2.414854 0.000000 9 H 2.074241 5.394495 3.162477 0.000000 10 H 1.074497 4.775404 3.570850 3.042801 0.000000 11 H 1.073524 5.668183 3.836158 2.418839 1.825363 12 H 5.188202 1.825136 3.042836 5.349029 4.951108 13 H 3.956131 4.152814 2.492826 2.691370 4.479705 14 H 4.458498 3.707116 3.068319 3.850426 4.590761 15 H 2.629661 4.187585 3.280180 3.073851 2.437417 16 H 3.210048 5.333798 3.898757 2.522042 3.527209 11 12 13 14 15 11 H 0.000000 12 H 6.095510 0.000000 13 H 4.676201 3.599735 0.000000 14 H 5.408510 2.457058 1.752647 0.000000 15 H 3.700767 3.466465 3.050114 2.482829 0.000000 16 H 4.112287 4.462157 2.483049 2.454392 1.755627 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): 6.3346550 2.0834023 1.7539909 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8232822145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692127931 A.U. after 10 cycles Convg = 0.3705D-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= 1.67D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-01 9.11D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.58D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 7.65D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.36 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 -0.000513830 -0.000640217 0.000177056 2 6 -0.000237835 0.000646037 -0.000495453 3 6 0.000088462 0.000305517 0.000134551 4 6 0.000053701 0.000121554 -0.000081465 5 6 0.000337167 -0.000272089 -0.000034343 6 6 0.000296749 -0.000180440 0.000298180 7 1 -0.000067746 -0.000071800 -0.000050704 8 1 -0.000140559 -0.000079337 -0.000407757 9 1 0.000026105 -0.000017762 -0.000115360 10 1 0.000026062 -0.000024516 0.000136644 11 1 0.000014312 -0.000057623 -0.000007549 12 1 0.000092155 0.000071363 0.000402799 13 1 0.000016969 0.000090635 -0.000027748 14 1 0.000029639 0.000041728 0.000077154 15 1 0.000010652 0.000024391 0.000017551 16 1 -0.000032005 0.000042559 -0.000023559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646037 RMS 0.000223942 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.75643 # 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 -2.366407 0.809516 -0.366159 2 6 0 -1.363742 0.324074 0.335336 3 6 0 -0.742040 -1.032315 0.111104 4 6 0 0.672704 -0.905688 -0.518653 5 6 0 1.631019 -0.169855 0.385568 6 6 0 2.185461 0.990511 0.104410 7 1 0 -2.758548 1.792462 -0.185952 8 1 0 -0.911312 0.923075 1.105055 9 1 0 1.847766 -0.652845 1.323840 10 1 0 1.989522 1.501161 -0.820426 11 1 0 2.857798 1.477535 0.785000 12 1 0 -2.839026 0.244805 -1.149965 13 1 0 -0.661833 -1.563893 1.055316 14 1 0 -1.370317 -1.622735 -0.546653 15 1 0 0.587513 -0.389232 -1.467361 16 1 0 1.056089 -1.903736 -0.713324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316467 0.000000 3 C 2.501737 1.508835 0.000000 4 C 3.493047 2.527592 1.553746 0.000000 5 C 4.183740 3.035636 2.539798 1.509116 0.000000 6 C 4.579705 3.618605 3.558388 2.504437 1.316398 7 H 1.073514 2.091265 3.483377 4.377693 4.842068 8 H 2.072358 1.075157 2.200031 2.913744 2.859301 9 H 4.770100 3.499328 2.884756 2.199881 1.077317 10 H 4.433830 3.737071 3.840270 2.760072 2.091707 11 H 5.391079 4.399326 4.439855 3.486244 2.092469 12 H 1.075462 2.094961 2.760196 3.748925 4.744587 13 H 3.249498 2.139035 1.086529 2.166010 2.765696 14 H 2.634505 2.137291 1.084423 2.165381 3.462357 15 H 3.372727 2.750621 2.161670 1.083527 2.137844 16 H 4.381295 3.452305 2.161556 1.086730 2.131772 6 7 8 9 10 6 C 0.000000 7 H 5.017037 0.000000 8 H 3.255125 2.415536 0.000000 9 H 2.074045 5.429285 3.184949 0.000000 10 H 1.074466 4.799123 3.529376 3.042648 0.000000 11 H 1.073514 5.708351 3.823094 2.418477 1.825336 12 H 5.232112 1.825114 3.043229 5.375082 5.000190 13 H 3.941609 4.147540 2.499945 2.683319 4.465719 14 H 4.460548 3.704169 3.069197 3.846491 4.595889 15 H 2.632031 4.194988 3.253605 3.073846 2.440848 16 H 3.212606 5.337739 3.894615 2.518237 3.532151 11 12 13 14 15 11 H 0.000000 12 H 6.141459 0.000000 13 H 4.659523 3.588150 0.000000 14 H 5.409430 2.451284 1.752632 0.000000 15 H 3.702991 3.499130 3.050343 2.490448 0.000000 16 H 4.113894 4.469765 2.488942 2.448303 1.755522 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): 6.4096927 2.0651556 1.7428954 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6976267970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692252963 A.U. after 10 cycles Convg = 0.2831D-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= 1.67D+01 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-01 9.24D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 2.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 7.78D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.41 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 -0.000400732 -0.000602149 0.000215416 2 6 -0.000274768 0.000597903 -0.000479887 3 6 0.000074000 0.000263955 0.000083507 4 6 0.000062066 0.000104944 -0.000057199 5 6 0.000260757 -0.000206466 -0.000010949 6 6 0.000294794 -0.000170458 0.000246086 7 1 -0.000062131 -0.000064545 -0.000040790 8 1 -0.000165315 -0.000107412 -0.000405372 9 1 0.000016566 -0.000016686 -0.000074356 10 1 0.000029696 -0.000017786 0.000093164 11 1 0.000013916 -0.000049403 -0.000003648 12 1 0.000124638 0.000100343 0.000407016 13 1 0.000011222 0.000076882 -0.000029425 14 1 0.000025824 0.000038380 0.000061802 15 1 0.000012269 0.000019037 0.000011287 16 1 -0.000022803 0.000033463 -0.000016653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602149 RMS 0.000207090 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: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 20.04695 # 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 -2.387893 0.798329 -0.361563 2 6 0 -1.363455 0.334527 0.323047 3 6 0 -0.739587 -1.022874 0.112275 4 6 0 0.674208 -0.901817 -0.520709 5 6 0 1.638697 -0.176239 0.385224 6 6 0 2.195711 0.984853 0.112199 7 1 0 -2.782450 1.782097 -0.191378 8 1 0 -0.895147 0.952053 1.068305 9 1 0 1.857651 -0.667951 1.318389 10 1 0 1.998110 1.504214 -0.807394 11 1 0 2.872213 1.463622 0.794503 12 1 0 -2.876866 0.214171 -1.120690 13 1 0 -0.656900 -1.544067 1.062150 14 1 0 -1.368598 -1.621219 -0.537568 15 1 0 0.590234 -0.381351 -1.467330 16 1 0 1.051231 -1.901342 -0.719976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316540 0.000000 3 C 2.501642 1.508699 0.000000 4 C 3.506035 2.528348 1.553750 0.000000 5 C 4.209620 3.045926 2.539199 1.509111 0.000000 6 C 4.611797 3.624230 3.556254 2.505009 1.316412 7 H 1.073517 2.091325 3.483296 4.388660 4.869711 8 H 2.072786 1.075202 2.199665 2.902529 2.856573 9 H 4.795504 3.517271 2.885538 2.199435 1.077274 10 H 4.464758 3.734459 3.837571 2.761139 2.091755 11 H 5.426584 4.408856 4.437702 3.486591 2.092419 12 H 1.075458 2.095060 2.760153 3.770349 4.776034 13 H 3.241930 2.138833 1.086619 2.165589 2.756619 14 H 2.631378 2.136733 1.084420 2.165843 3.461695 15 H 3.388747 2.744965 2.162205 1.083526 2.138528 16 H 4.386828 3.452205 2.161337 1.086694 2.131330 6 7 8 9 10 6 C 0.000000 7 H 5.050727 0.000000 8 H 3.235525 2.416131 0.000000 9 H 2.073870 5.460098 3.203881 0.000000 10 H 1.074446 4.828090 3.492001 3.042529 0.000000 11 H 1.073505 5.748791 3.811781 2.418139 1.825316 12 H 5.276836 1.825083 3.043580 5.398417 5.052500 13 H 3.928770 4.141577 2.507471 2.675109 4.453795 14 H 4.462970 3.701538 3.069969 3.842132 4.601723 15 H 2.634195 4.205182 3.227037 3.073877 2.443969 16 H 3.214417 5.342682 3.889499 2.515254 3.535822 11 12 13 14 15 11 H 0.000000 12 H 6.187164 0.000000 13 H 4.644617 3.575534 0.000000 14 H 5.410650 2.446132 1.752588 0.000000 15 H 3.705030 3.534909 3.050495 2.497749 0.000000 16 H 4.114926 4.479499 2.494259 2.442808 1.755400 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): 6.4879253 2.0464975 1.7313903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5648691715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692360533 A.U. after 10 cycles Convg = 0.2193D-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= 1.67D+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= 3.74D-01 9.37D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 2.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-15 8.02D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.47 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 -0.000287124 -0.000560025 0.000237022 2 6 -0.000309000 0.000545459 -0.000453158 3 6 0.000060361 0.000221725 0.000045419 4 6 0.000063393 0.000093293 -0.000039604 5 6 0.000195932 -0.000147475 0.000006961 6 6 0.000284958 -0.000159592 0.000198067 7 1 -0.000055693 -0.000057495 -0.000032423 8 1 -0.000186321 -0.000130916 -0.000393110 9 1 0.000008962 -0.000015041 -0.000042851 10 1 0.000031550 -0.000012651 0.000059420 11 1 0.000013131 -0.000042426 -0.000001030 12 1 0.000153739 0.000125012 0.000400341 13 1 0.000006670 0.000064350 -0.000030307 14 1 0.000022499 0.000034632 0.000049278 15 1 0.000012538 0.000014637 0.000007698 16 1 -0.000015597 0.000026514 -0.000011722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560025 RMS 0.000191420 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: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.33748 # 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 -2.409532 0.787157 -0.355831 2 6 0 -1.363604 0.344530 0.310161 3 6 0 -0.737353 -1.013602 0.112393 4 6 0 0.676073 -0.897882 -0.522388 5 6 0 1.645458 -0.181594 0.385718 6 6 0 2.207217 0.978760 0.119267 7 1 0 -2.806674 1.771466 -0.195030 8 1 0 -0.879921 0.979910 1.030231 9 1 0 1.863887 -0.680089 1.315369 10 1 0 2.010728 1.504868 -0.796715 11 1 0 2.886988 1.449979 0.803563 12 1 0 -2.914430 0.184261 -1.089428 13 1 0 -0.653022 -1.524893 1.067599 14 1 0 -1.366554 -1.619430 -0.530285 15 1 0 0.594244 -0.374076 -1.467362 16 1 0 1.047355 -1.898815 -0.725191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316598 0.000000 3 C 2.501630 1.508584 0.000000 4 C 3.519667 2.529231 1.553740 0.000000 5 C 4.234538 3.055645 2.538647 1.509116 0.000000 6 C 4.645084 3.631728 3.555284 2.505575 1.316431 7 H 1.073518 2.091367 3.483275 4.400239 4.896243 8 H 2.073170 1.075248 2.199282 2.890993 2.853423 9 H 4.817451 3.532278 2.885278 2.199020 1.077247 10 H 4.499799 3.735998 3.836810 2.762203 2.091823 11 H 5.462293 4.419614 4.436529 3.486938 2.092372 12 H 1.075440 2.095137 2.760239 3.792661 4.806505 13 H 3.233737 2.138547 1.086715 2.165108 2.748167 14 H 2.628669 2.136235 1.084416 2.166338 3.461019 15 H 3.406851 2.740283 2.162814 1.083533 2.139159 16 H 4.393283 3.452140 2.161094 1.086668 2.130890 6 7 8 9 10 6 C 0.000000 7 H 5.085890 0.000000 8 H 3.218738 2.416652 0.000000 9 H 2.073720 5.486854 3.219531 0.000000 10 H 1.074440 4.862147 3.459648 3.042449 0.000000 11 H 1.073497 5.789502 3.802886 2.417823 1.825304 12 H 5.321978 1.825042 3.043886 5.418715 5.107531 13 H 3.917726 4.135025 2.515336 2.666442 4.444174 14 H 4.465910 3.699259 3.070601 3.837258 4.608499 15 H 2.636141 4.217632 3.200688 3.073960 2.446758 16 H 3.215404 5.348417 3.883677 2.513146 3.538115 11 12 13 14 15 11 H 0.000000 12 H 6.232328 0.000000 13 H 4.631549 3.562014 0.000000 14 H 5.412305 2.441693 1.752512 0.000000 15 H 3.706879 3.572865 3.050586 2.504745 0.000000 16 H 4.115307 4.490837 2.499038 2.437827 1.755265 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): 6.5690879 2.0274823 1.7195775 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4253424348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692451477 A.U. after 10 cycles Convg = 0.2203D-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 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-01 9.46D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-03 1.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-10 2.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 8.23D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175372 -0.000512689 0.000243038 2 6 -0.000337189 0.000489391 -0.000415628 3 6 0.000047561 0.000179561 0.000018511 4 6 0.000059442 0.000083773 -0.000026796 5 6 0.000143354 -0.000093924 0.000019344 6 6 0.000264015 -0.000148511 0.000153953 7 1 -0.000048361 -0.000050591 -0.000025412 8 1 -0.000202242 -0.000149138 -0.000371638 9 1 0.000002917 -0.000011461 -0.000021757 10 1 0.000031768 -0.000010459 0.000036301 11 1 0.000011653 -0.000036217 0.000000245 12 1 0.000178047 0.000144705 0.000383315 13 1 0.000003076 0.000052804 -0.000030388 14 1 0.000019588 0.000030722 0.000039098 15 1 0.000011830 0.000010929 0.000006028 16 1 -0.000010088 0.000021107 -0.000008215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512689 RMS 0.000176086 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: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.62801 # 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 -2.431131 0.776027 -0.349120 2 6 0 -1.364294 0.353985 0.296856 3 6 0 -0.735359 -1.004567 0.111551 4 6 0 0.678202 -0.893774 -0.523728 5 6 0 1.651292 -0.185894 0.387023 6 6 0 2.220005 0.972237 0.125581 7 1 0 -2.831084 1.760585 -0.197049 8 1 0 -0.866020 1.006436 0.991324 9 1 0 1.866524 -0.689295 1.314762 10 1 0 2.027349 1.503192 -0.788424 11 1 0 2.902229 1.436528 0.812156 12 1 0 -2.951214 0.155204 -1.056654 13 1 0 -0.650113 -1.506494 1.071741 14 1 0 -1.364217 -1.617477 -0.524709 15 1 0 0.599286 -0.367162 -1.467403 16 1 0 1.044412 -1.896010 -0.729211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316642 0.000000 3 C 2.501675 1.508496 0.000000 4 C 3.533649 2.530227 1.553708 0.000000 5 C 4.258330 3.064858 2.538152 1.509128 0.000000 6 C 4.679413 3.641260 3.555577 2.506143 1.316454 7 H 1.073519 2.091397 3.483298 4.412191 4.921546 8 H 2.073512 1.075293 2.198911 2.879375 2.850208 9 H 4.835857 3.544397 2.883905 2.198628 1.077236 10 H 4.538700 3.741891 3.838146 2.763277 2.091913 11 H 5.498141 4.431777 4.436422 3.487289 2.092327 12 H 1.075412 2.095190 2.760396 3.815367 4.835661 13 H 3.225023 2.138196 1.086813 2.164571 2.740309 14 H 2.626404 2.135797 1.084411 2.166846 3.460344 15 H 3.426494 2.736477 2.163483 1.083545 2.139737 16 H 4.400415 3.452123 2.160818 1.086651 2.130442 6 7 8 9 10 6 C 0.000000 7 H 5.122410 0.000000 8 H 3.205344 2.417116 0.000000 9 H 2.073594 5.509537 3.232168 0.000000 10 H 1.074446 4.901055 3.433052 3.042409 0.000000 11 H 1.073490 5.830470 3.796943 2.417525 1.825298 12 H 5.367191 1.824993 3.044150 5.435751 5.164795 13 H 3.908568 4.127986 2.523470 2.657129 4.437029 14 H 4.469468 3.697345 3.071071 3.831822 4.616366 15 H 2.637863 4.231848 3.174780 3.074103 2.449204 16 H 3.215514 5.354750 3.877394 2.511943 3.538961 11 12 13 14 15 11 H 0.000000 12 H 6.276706 0.000000 13 H 4.620379 3.547727 0.000000 14 H 5.414491 2.438017 1.752402 0.000000 15 H 3.708535 3.612150 3.050627 2.511434 0.000000 16 H 4.114986 4.503302 2.503311 2.433289 1.755119 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): 6.6529250 2.0081663 1.7075522 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2793849785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692526205 A.U. after 10 cycles Convg = 0.2413D-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 1.92D+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= 3.66D-01 9.52D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 2.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 8.42D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067094 -0.000459714 0.000234991 2 6 -0.000356780 0.000430845 -0.000368190 3 6 0.000035757 0.000137989 0.000001226 4 6 0.000051637 0.000074048 -0.000017440 5 6 0.000103084 -0.000044941 0.000026131 6 6 0.000229528 -0.000137530 0.000113809 7 1 -0.000040123 -0.000043752 -0.000019620 8 1 -0.000212351 -0.000161868 -0.000342416 9 1 -0.000001696 -0.000005310 -0.000010878 10 1 0.000030272 -0.000011785 0.000023600 11 1 0.000009324 -0.000030385 0.000000336 12 1 0.000196765 0.000159200 0.000357359 13 1 0.000000293 0.000042039 -0.000029637 14 1 0.000016977 0.000026790 0.000030836 15 1 0.000010395 0.000007677 0.000005604 16 1 -0.000005986 0.000016697 -0.000005710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459714 RMS 0.000160620 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: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.91854 # 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 -2.452522 0.764964 -0.341595 2 6 0 -1.365605 0.362807 0.283318 3 6 0 -0.733628 -0.995830 0.109833 4 6 0 0.680513 -0.889406 -0.524756 5 6 0 1.656201 -0.189109 0.389103 6 6 0 2.234086 0.965282 0.131118 7 1 0 -2.855550 1.749476 -0.197566 8 1 0 -0.853749 1.031461 0.952093 9 1 0 1.865644 -0.695587 1.316500 10 1 0 2.047901 1.499227 -0.782507 11 1 0 2.918025 1.423205 0.820248 12 1 0 -2.986799 0.127114 -1.022863 13 1 0 -0.648112 -1.489001 1.074638 14 1 0 -1.361611 -1.615432 -0.520773 15 1 0 0.605136 -0.360412 -1.467408 16 1 0 1.042354 -1.892813 -0.732230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316675 0.000000 3 C 2.501755 1.508439 0.000000 4 C 3.547730 2.531327 1.553649 0.000000 5 C 4.280862 3.073616 2.537730 1.509146 0.000000 6 C 4.714644 3.652932 3.557210 2.506716 1.316483 7 H 1.073518 2.091420 3.483353 4.424307 4.945523 8 H 2.073818 1.075339 2.198577 2.867886 2.847209 9 H 4.850674 3.553679 2.881390 2.198255 1.077242 10 H 4.581196 3.752260 3.841677 2.764372 2.092027 11 H 5.534070 4.445472 4.437454 3.487645 2.092282 12 H 1.075375 2.095216 2.760576 3.838046 4.863239 13 H 3.215892 2.137797 1.086912 2.163982 2.733045 14 H 2.624590 2.135418 1.084404 2.167348 3.459691 15 H 3.447201 2.733479 2.164194 1.083563 2.140261 16 H 4.408008 3.452163 2.160501 1.086647 2.129977 6 7 8 9 10 6 C 0.000000 7 H 5.160173 0.000000 8 H 3.195795 2.417534 0.000000 9 H 2.073492 5.528147 3.242004 0.000000 10 H 1.074463 4.944554 3.412802 3.042409 0.000000 11 H 1.073484 5.871676 3.794355 2.417241 1.825299 12 H 5.412193 1.824938 3.044371 5.449372 5.223856 13 H 3.901384 4.120560 2.531804 2.647068 4.432491 14 H 4.473710 3.695798 3.071368 3.825815 4.625406 15 H 2.639361 4.247408 3.149546 3.074308 2.451309 16 H 3.214701 5.361511 3.870857 2.511663 3.538303 11 12 13 14 15 11 H 0.000000 12 H 6.320115 0.000000 13 H 4.611181 3.532817 0.000000 14 H 5.417281 2.435117 1.752256 0.000000 15 H 3.710002 3.652026 3.050630 2.517794 0.000000 16 H 4.113916 4.516486 2.507092 2.429136 1.754965 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): 6.7392137 1.9886032 1.6953989 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1273361033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692584776 A.U. after 10 cycles Convg = 0.2688D-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 1.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 9.49D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 8.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 2.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 8.58D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036561 -0.000401115 0.000214583 2 6 -0.000365891 0.000371113 -0.000312123 3 6 0.000025161 0.000097405 -0.000007673 4 6 0.000041105 0.000062319 -0.000010726 5 6 0.000074989 -0.000000056 0.000027273 6 6 0.000179730 -0.000126745 0.000077877 7 1 -0.000031026 -0.000036852 -0.000014936 8 1 -0.000216284 -0.000169096 -0.000307097 9 1 -0.000004784 0.000003548 -0.000009510 10 1 0.000026808 -0.000016647 0.000020568 11 1 0.000006096 -0.000024628 -0.000000485 12 1 0.000209407 0.000168424 0.000324108 13 1 -0.000001761 0.000031917 -0.000028009 14 1 0.000014543 0.000022887 0.000024150 15 1 0.000008400 0.000004667 0.000005908 16 1 -0.000003054 0.000012860 -0.000003910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401115 RMS 0.000144992 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: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 21.20907 # 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 -2.473560 0.753994 -0.333420 2 6 0 -1.367607 0.370918 0.269746 3 6 0 -0.732184 -0.987450 0.107308 4 6 0 0.682931 -0.884698 -0.525489 5 6 0 1.660181 -0.191195 0.391919 6 6 0 2.249474 0.957883 0.135853 7 1 0 -2.879959 1.738159 -0.196692 8 1 0 -0.843364 1.054818 0.913097 9 1 0 1.861304 -0.698913 1.320503 10 1 0 2.072345 1.492952 -0.778944 11 1 0 2.934463 1.409951 0.827791 12 1 0 -3.020830 0.100107 -0.988600 13 1 0 -0.646983 -1.472576 1.076320 14 1 0 -1.358758 -1.613337 -0.518463 15 1 0 0.611601 -0.353663 -1.467334 16 1 0 1.041149 -1.889118 -0.734392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316696 0.000000 3 C 2.501851 1.508414 0.000000 4 C 3.561689 2.532523 1.553557 0.000000 5 C 4.302012 3.081946 2.537407 1.509173 0.000000 6 C 4.750667 3.666842 3.560256 2.507296 1.316516 7 H 1.073515 2.091440 3.483432 4.436402 4.968072 8 H 2.074087 1.075384 2.198299 2.856717 2.844629 9 H 4.861835 3.560125 2.877721 2.197901 1.077264 10 H 4.627073 3.767224 3.847496 2.765489 2.092164 11 H 5.570045 4.460808 4.439700 3.488005 2.092235 12 H 1.075329 2.095213 2.760741 3.860330 4.889023 13 H 3.206457 2.137366 1.087010 2.163346 2.726417 14 H 2.623220 2.135093 1.084397 2.167823 3.459086 15 H 3.468556 2.731250 2.164935 1.083585 2.140733 16 H 4.415880 3.452268 2.160132 1.086656 2.129488 6 7 8 9 10 6 C 0.000000 7 H 5.199087 0.000000 8 H 3.190479 2.417913 0.000000 9 H 2.073414 5.542632 3.249120 0.000000 10 H 1.074490 4.992440 3.399460 3.042448 0.000000 11 H 1.073478 5.913103 3.795442 2.416970 1.825304 12 H 5.456764 1.824878 3.044549 5.459452 5.284354 13 H 3.896290 4.112853 2.540262 2.636225 4.430701 14 H 4.478687 3.694606 3.071490 3.819262 4.635661 15 H 2.640642 4.263947 3.125252 3.074571 2.453088 16 H 3.212910 5.368551 3.864242 2.512336 3.536064 11 12 13 14 15 11 H 0.000000 12 H 6.362427 0.000000 13 H 4.604073 3.517438 0.000000 14 H 5.420740 2.432982 1.752075 0.000000 15 H 3.711283 3.691835 3.050603 2.523777 0.000000 16 H 4.112045 4.530044 2.510373 2.425331 1.754804 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): 6.8277859 1.9688331 1.6831882 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9694613734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692626986 A.U. after 10 cycles Convg = 0.2961D-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= 3.66D-01 9.32D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 8.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 2.64D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-15 8.73D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134273 -0.000336892 0.000183537 2 6 -0.000362751 0.000311246 -0.000249066 3 6 0.000016031 0.000058263 -0.000009138 4 6 0.000028699 0.000047203 -0.000006231 5 6 0.000059248 0.000041022 0.000022699 6 6 0.000113061 -0.000116301 0.000046556 7 1 -0.000021114 -0.000029747 -0.000011250 8 1 -0.000213504 -0.000170515 -0.000266910 9 1 -0.000006096 0.000015041 -0.000017021 10 1 0.000020997 -0.000024921 0.000026592 11 1 0.000001963 -0.000018742 -0.000001927 12 1 0.000215282 0.000172002 0.000284795 13 1 -0.000003101 0.000022365 -0.000025392 14 1 0.000012176 0.000018985 0.000018796 15 1 0.000005966 0.000001723 0.000006579 16 1 -0.000001130 0.000009268 -0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362751 RMS 0.000129582 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: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 21.49958 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001162 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 -1.048626 1.209572 -0.188527 2 6 0 -1.389663 -0.006257 0.405639 3 6 0 -1.090995 -1.202943 -0.184800 4 6 0 1.090523 -1.203223 -0.185219 5 6 0 1.389676 -0.006867 0.405630 6 6 0 1.049082 1.209281 -0.188125 7 1 0 -1.274735 2.123347 0.329942 8 1 0 -1.566748 -0.002318 1.467362 9 1 0 1.566831 -0.003338 1.467338 10 1 0 1.110740 1.284334 -1.259347 11 1 0 1.275324 2.122752 0.330827 12 1 0 -1.109934 1.284131 -1.259813 13 1 0 -1.277468 -2.124040 0.334203 14 1 0 -1.081998 -1.277654 -1.256239 15 1 0 1.081204 -1.277368 -1.256695 16 1 0 1.276832 -2.124644 0.333257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395558 0.000000 3 C 2.412890 1.367435 0.000000 4 C 3.224523 2.816587 2.181518 0.000000 5 C 2.788918 2.779339 2.816546 1.367429 0.000000 6 C 2.097708 2.788829 3.224712 2.412862 1.395552 7 H 1.074672 2.134046 3.370893 4.114110 3.412129 8 H 2.116388 1.076397 2.097017 3.351759 3.141296 9 H 3.324704 3.141348 3.351515 2.097030 1.076392 10 H 2.411454 3.269530 3.491252 2.709631 2.125360 11 H 2.550367 3.411807 4.114072 3.370840 2.133999 12 H 1.075626 2.125342 2.709529 3.490515 3.269316 13 H 3.382098 2.121956 1.073571 2.593276 3.406050 14 H 2.706921 2.114935 1.074079 2.423318 3.238191 15 H 3.444130 3.237942 2.423417 1.074079 2.114865 16 H 4.098416 3.406318 2.593168 1.073567 2.122016 6 7 8 9 10 6 C 0.000000 7 H 2.550301 0.000000 8 H 3.324331 2.428466 0.000000 9 H 2.116380 3.727057 3.133579 0.000000 10 H 1.075617 2.986683 4.032290 3.049742 0.000000 11 H 1.074674 2.550059 3.726259 2.428351 1.805183 12 H 2.411528 1.805204 3.049773 4.032368 2.220675 13 H 4.098376 4.247390 2.422692 3.724434 4.456451 14 H 3.444883 3.757649 3.046223 4.007249 3.372224 15 H 2.706714 4.430884 4.007230 3.046201 2.561874 16 H 3.382125 4.955394 3.725106 2.422845 3.766312 11 12 13 14 15 11 H 0.000000 12 H 2.987118 0.000000 13 H 4.954997 3.766242 0.000000 14 H 4.431536 2.561940 1.812204 0.000000 15 H 3.757489 3.370812 2.968357 2.163202 0.000000 16 H 4.247397 4.455813 2.554300 2.967822 1.812207 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): 4.5355766 3.7589782 2.3804880 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8466533081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603908004 A.U. after 14 cycles Convg = 0.8637D-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= 9.76D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.68D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.48D-08. Inverted reduced A of dimension 318 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 0.012673583 0.002352728 -0.001546953 2 6 0.000072144 -0.003527288 0.000585004 3 6 -0.011945701 0.001048979 0.000228481 4 6 0.011947054 0.001050487 0.000222415 5 6 -0.000073089 -0.003537703 0.000588385 6 6 -0.012671958 0.002375098 -0.001554023 7 1 0.000047433 -0.000116221 -0.000139381 8 1 -0.000108919 -0.000136848 -0.000031433 9 1 0.000108238 -0.000141000 -0.000027818 10 1 0.000687708 0.000136302 0.000359671 11 1 -0.000046565 -0.000114969 -0.000142764 12 1 -0.000690967 0.000140102 0.000365308 13 1 -0.000109142 0.000046104 0.000028013 14 1 0.000622643 0.000191606 0.000515943 15 1 -0.000621713 0.000184435 0.000514561 16 1 0.000109251 0.000048187 0.000034589 ------------------------------------------------------------------- Cartesian Forces: Max 0.012673583 RMS 0.003689424 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 0.29073 # 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 -1.026755 1.213199 -0.190435 2 6 0 -1.389372 -0.012405 0.406237 3 6 0 -1.111294 -1.200628 -0.183615 4 6 0 1.110825 -1.200917 -0.184034 5 6 0 1.389380 -0.013016 0.406226 6 6 0 1.027214 1.212924 -0.190051 7 1 0 -1.273602 2.122629 0.327873 8 1 0 -1.568766 -0.004925 1.467438 9 1 0 1.568837 -0.005974 1.467418 10 1 0 1.124414 1.287580 -1.259574 11 1 0 1.274200 2.122064 0.328703 12 1 0 -1.123633 1.287427 -1.260020 13 1 0 -1.280260 -2.124706 0.335372 14 1 0 -1.068888 -1.274484 -1.253606 15 1 0 1.068127 -1.274283 -1.254049 16 1 0 1.279607 -2.125276 0.334507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410537 0.000000 3 C 2.415316 1.355406 0.000000 4 C 3.224476 2.830542 2.222119 0.000000 5 C 2.774404 2.778753 2.830496 1.355400 0.000000 6 C 2.053970 2.774326 3.224670 2.415297 1.410546 7 H 1.075472 2.139606 3.366303 4.122317 3.414468 8 H 2.127474 1.076283 2.089249 3.367190 3.142748 9 H 3.312395 3.142793 3.366929 2.089249 1.076282 10 H 2.403356 3.283902 3.513867 2.711012 2.129941 11 H 2.527832 3.414175 4.122297 3.366273 2.139590 12 H 1.076525 2.129928 2.710944 3.513175 3.283712 13 H 3.388560 2.116303 1.073227 2.615426 3.404589 14 H 2.705674 2.109652 1.073375 2.429103 3.223263 15 H 3.421603 3.223071 2.429225 1.073376 2.109623 16 H 4.091489 3.404823 2.615307 1.073225 2.116326 6 7 8 9 10 6 C 0.000000 7 H 2.527758 0.000000 8 H 3.312030 2.431505 0.000000 9 H 2.127504 3.729473 3.137603 0.000000 10 H 1.076523 2.994624 4.044797 3.050784 0.000000 11 H 1.075473 2.547802 3.728707 2.431467 1.800395 12 H 2.403441 1.800404 3.050794 4.044898 2.248047 13 H 4.091488 4.247346 2.420388 3.726648 4.468781 14 H 3.422279 3.752780 3.043968 3.996334 3.372652 15 H 2.705543 4.418730 3.996369 3.043961 2.562487 16 H 3.388576 4.956169 3.727284 2.420452 3.769983 11 12 13 14 15 11 H 0.000000 12 H 2.995039 0.000000 13 H 4.955841 3.769941 0.000000 14 H 4.419310 2.562504 1.814498 0.000000 15 H 3.752697 3.371380 2.960473 2.137015 0.000000 16 H 4.247348 4.468179 2.559866 2.959962 1.814503 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): 4.5320406 3.7591616 2.3796683 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8225276481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607024399 A.U. after 11 cycles Convg = 0.3323D-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= 9.71D-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= 7.12D-05 1.39D-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 7.81D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.68D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023643370 0.003765773 -0.002380277 2 6 0.000416758 -0.005735209 0.000989863 3 6 -0.021484649 0.001787216 0.000613353 4 6 0.021485694 0.001778098 0.000613107 5 6 -0.000420517 -0.005733414 0.000984342 6 6 -0.023641483 0.003774661 -0.002393424 7 1 0.000221640 -0.000177100 -0.000197447 8 1 -0.000228640 -0.000223215 -0.000005838 9 1 0.000228808 -0.000222990 -0.000006278 10 1 0.001110579 0.000268575 0.000356595 11 1 -0.000222401 -0.000176379 -0.000199048 12 1 -0.001110013 0.000269986 0.000357436 13 1 -0.000400589 0.000014727 0.000061480 14 1 0.001072621 0.000297988 0.000571162 15 1 -0.001070308 0.000295863 0.000571274 16 1 0.000399129 0.000015419 0.000063701 ------------------------------------------------------------------- Cartesian Forces: Max 0.023643370 RMS 0.006712723 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 0.58136 # 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 -1.004260 1.216587 -0.192368 2 6 0 -1.388840 -0.017703 0.407118 3 6 0 -1.131347 -1.198908 -0.182791 4 6 0 1.130879 -1.199205 -0.183212 5 6 0 1.388845 -0.018312 0.407101 6 6 0 1.004720 1.216321 -0.191995 7 1 0 -1.270499 2.121524 0.326053 8 1 0 -1.571629 -0.007053 1.467579 9 1 0 1.571703 -0.008098 1.467554 10 1 0 1.136342 1.290718 -1.258855 11 1 0 1.271087 2.120966 0.326870 12 1 0 -1.135551 1.290575 -1.259297 13 1 0 -1.285916 -2.125271 0.336118 14 1 0 -1.057266 -1.271594 -1.250569 15 1 0 1.056529 -1.271408 -1.251006 16 1 0 1.285247 -2.125838 0.335272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425046 0.000000 3 C 2.418855 1.345192 0.000000 4 C 3.224120 2.844893 2.262226 0.000000 5 C 2.758856 2.777684 2.844846 1.345186 0.000000 6 C 2.008980 2.758782 3.224313 2.418834 1.425057 7 H 1.076362 2.144031 3.362076 4.129553 3.414319 8 H 2.138838 1.076152 2.082808 3.383768 3.144701 9 H 3.300118 3.144746 3.383511 2.082809 1.076151 10 H 2.392711 3.296054 3.535330 2.712333 2.133712 11 H 2.502940 3.414023 4.129529 3.362050 2.144019 12 H 1.077521 2.133703 2.712270 3.534638 3.295853 13 H 3.395091 2.111274 1.072990 2.639734 3.405680 14 H 2.704376 2.104783 1.072810 2.435666 3.209680 15 H 3.399660 3.209514 2.435804 1.072811 2.104757 16 H 4.085591 3.405898 2.639606 1.072989 2.111293 6 7 8 9 10 6 C 0.000000 7 H 2.502876 0.000000 8 H 3.299759 2.434051 0.000000 9 H 2.138873 3.730472 3.143332 0.000000 10 H 1.077520 2.999175 4.055954 3.051191 0.000000 11 H 1.076362 2.541585 3.729707 2.434018 1.794991 12 H 2.392782 1.794999 3.051206 4.056044 2.271893 13 H 4.085603 4.246835 2.418405 3.732097 4.481099 14 H 3.400307 3.747594 3.041704 3.986991 3.373044 15 H 2.704253 4.406150 3.987043 3.041698 2.563381 16 H 3.395104 4.957016 3.732708 2.418458 3.773098 11 12 13 14 15 11 H 0.000000 12 H 2.999564 0.000000 13 H 4.956700 3.773058 0.000000 14 H 4.406700 2.563380 1.816211 0.000000 15 H 3.747523 3.371801 2.955519 2.113795 0.000000 16 H 4.246836 4.480491 2.571163 2.954995 1.816216 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): 4.5276559 3.7594955 2.3787119 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8023802493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.611645830 A.U. after 11 cycles Convg = 0.3613D-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= 9.18D-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= 8.13D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.39D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031685171 0.004512010 -0.002905872 2 6 0.000934188 -0.006298941 0.001567150 3 6 -0.027714774 0.001568365 0.000482296 4 6 0.027715274 0.001557196 0.000480317 5 6 -0.000938041 -0.006296768 0.001560026 6 6 -0.031683044 0.004522417 -0.002922394 7 1 0.000538479 -0.000209482 -0.000225146 8 1 -0.000399385 -0.000218424 0.000004815 9 1 0.000399879 -0.000217866 0.000004133 10 1 0.001201752 0.000343259 0.000419639 11 1 -0.000539732 -0.000208739 -0.000226244 12 1 -0.001200575 0.000344239 0.000419655 13 1 -0.000890430 -0.000033085 0.000032083 14 1 0.001185624 0.000335102 0.000637745 15 1 -0.001183080 0.000333482 0.000637974 16 1 0.000888695 -0.000032763 0.000033821 ------------------------------------------------------------------- Cartesian Forces: Max 0.031685171 RMS 0.008783520 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 0.87199 # 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 -0.981226 1.219650 -0.194230 2 6 0 -1.388016 -0.021988 0.408242 3 6 0 -1.151168 -1.197859 -0.182342 4 6 0 1.150700 -1.198164 -0.182765 5 6 0 1.388018 -0.022596 0.408220 6 6 0 0.981688 1.219391 -0.193869 7 1 0 -1.264883 2.120254 0.324449 8 1 0 -1.575396 -0.008460 1.467726 9 1 0 1.575474 -0.009500 1.467695 10 1 0 1.145786 1.293678 -1.257263 11 1 0 1.265460 2.119701 0.325258 12 1 0 -1.144984 1.293541 -1.257704 13 1 0 -1.295181 -2.125928 0.336268 14 1 0 -1.047827 -1.269157 -1.247304 15 1 0 1.047109 -1.268982 -1.247736 16 1 0 1.294498 -2.126494 0.335434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438789 0.000000 3 C 2.423503 1.336996 0.000000 4 C 3.223517 2.859678 2.301868 0.000000 5 C 2.742160 2.776035 2.859629 1.336991 0.000000 6 C 1.962914 2.742090 3.223710 2.423481 1.438800 7 H 1.077300 2.147413 3.358517 4.135723 3.411262 8 H 2.150206 1.076012 2.077827 3.401634 3.147154 9 H 3.287784 3.147201 3.401382 2.077829 1.076010 10 H 2.379012 3.305304 3.555166 2.713641 2.136606 11 H 2.475391 3.410961 4.135693 3.358494 2.147403 12 H 1.078543 2.136600 2.713580 3.554469 3.305090 13 H 3.401894 2.107216 1.072850 2.666922 3.410094 14 H 2.703249 2.100474 1.072337 2.443727 3.198127 15 H 3.378951 3.197983 2.443880 1.072338 2.100449 16 H 4.081194 3.410298 2.666785 1.072849 2.107233 6 7 8 9 10 6 C 0.000000 7 H 2.475336 0.000000 8 H 3.287430 2.436170 0.000000 9 H 2.150244 3.729677 3.150871 0.000000 10 H 1.078542 2.999394 4.065213 3.050951 0.000000 11 H 1.077301 2.530343 3.728909 2.436138 1.789136 12 H 2.379071 1.789145 3.050972 4.065293 2.290770 13 H 4.081217 4.246306 2.417103 3.741665 4.493479 14 H 3.379574 3.742409 3.039584 3.979907 3.373448 15 H 2.703130 4.393631 3.979973 3.039577 2.564576 16 H 3.401905 4.958369 3.742252 2.417153 3.775761 11 12 13 14 15 11 H 0.000000 12 H 2.999758 0.000000 13 H 4.958061 3.775721 0.000000 14 H 4.394155 2.564560 1.817399 0.000000 15 H 3.742347 3.372224 2.954615 2.094936 0.000000 16 H 4.246306 4.492861 2.589679 2.954077 1.817404 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): 4.5223548 3.7598784 2.3775519 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7837937726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617209689 A.U. after 11 cycles Convg = 0.3457D-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= 8.67D-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= 9.31D-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 9.68D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.77D-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 59.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036505491 0.004496175 -0.003050737 2 6 0.001565072 -0.005641893 0.002043604 3 6 -0.031008301 0.000918943 0.000110409 4 6 0.031008205 0.000906786 0.000107154 5 6 -0.001568360 -0.005639717 0.002035604 6 6 -0.036503198 0.004508093 -0.003068510 7 1 0.000956852 -0.000230201 -0.000212638 8 1 -0.000559557 -0.000133872 0.000006997 9 1 0.000560113 -0.000133210 0.000006222 10 1 0.001001900 0.000366631 0.000498504 11 1 -0.000958324 -0.000229443 -0.000213489 12 1 -0.001000584 0.000367198 0.000498432 13 1 -0.001520183 -0.000074508 -0.000035132 14 1 0.001042044 0.000297471 0.000653611 15 1 -0.001039539 0.000296038 0.000653714 16 1 0.001518369 -0.000074492 -0.000033744 ------------------------------------------------------------------- Cartesian Forces: Max 0.036505491 RMS 0.009936535 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 1.16261 # 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 -0.957888 1.222272 -0.195957 2 6 0 -1.386854 -0.025261 0.409530 3 6 0 -1.170787 -1.197375 -0.182225 4 6 0 1.170319 -1.197687 -0.182650 5 6 0 1.386855 -0.025867 0.409503 6 6 0 0.958351 1.222021 -0.195607 7 1 0 -1.256497 2.118887 0.323145 8 1 0 -1.579941 -0.008958 1.467818 9 1 0 1.580023 -0.009993 1.467782 10 1 0 1.152314 1.296430 -1.254949 11 1 0 1.257063 2.118339 0.323948 12 1 0 -1.151502 1.296295 -1.255390 13 1 0 -1.308611 -2.126652 0.335786 14 1 0 -1.040828 -1.267353 -1.243983 15 1 0 1.040129 -1.267188 -1.244414 16 1 0 1.307916 -2.127220 0.334962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451539 0.000000 3 C 2.429034 1.330680 0.000000 4 C 3.222677 2.874786 2.341106 0.000000 5 C 2.724382 2.773709 2.874735 1.330675 0.000000 6 C 1.916240 2.724315 3.222869 2.429010 1.451551 7 H 1.078216 2.149843 3.355642 4.140643 3.405104 8 H 2.161256 1.075882 2.074218 3.420680 3.149951 9 H 3.275286 3.149999 3.420432 2.074223 1.075881 10 H 2.362184 3.311304 3.573037 2.714916 2.138663 11 H 2.445249 3.404797 4.140606 3.355622 2.149834 12 H 1.079520 2.138659 2.714856 3.572334 3.311078 13 H 3.408967 2.104140 1.072794 2.697563 3.418226 14 H 2.702494 2.096815 1.071969 2.453661 3.188879 15 H 3.359873 3.188755 2.453827 1.071971 2.096792 16 H 4.078583 3.418417 2.697418 1.072793 2.104155 6 7 8 9 10 6 C 0.000000 7 H 2.445204 0.000000 8 H 3.274939 2.437749 0.000000 9 H 2.161296 3.726683 3.159964 0.000000 10 H 1.079520 2.994859 4.072188 3.050072 0.000000 11 H 1.078217 2.513560 3.725912 2.437716 1.783094 12 H 2.362231 1.783102 3.050100 4.072258 2.303815 13 H 4.078616 4.245877 2.416556 3.755778 4.506005 14 H 3.360475 3.737515 3.037774 3.975360 3.373866 15 H 2.702377 4.381464 3.975438 3.037767 2.566092 16 H 3.408975 4.960420 3.756343 2.416603 3.778016 11 12 13 14 15 11 H 0.000000 12 H 2.995204 0.000000 13 H 4.960118 3.777975 0.000000 14 H 4.381965 2.566061 1.818179 0.000000 15 H 3.737460 3.372656 2.958427 2.080957 0.000000 16 H 4.245877 4.505375 2.616527 2.957877 1.818184 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): 4.5166962 3.7600389 2.3762184 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7719648745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623239852 A.U. after 11 cycles Convg = 0.2991D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+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= 8.23D-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= 9.97D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.93D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038421075 0.003899455 -0.002874775 2 6 0.002229925 -0.004382664 0.002297302 3 6 -0.032153820 0.000251466 -0.000298769 4 6 0.032153233 0.000238944 -0.000302807 5 6 -0.002232390 -0.004380410 0.002288752 6 6 -0.038418761 0.003912248 -0.002892547 7 1 0.001375842 -0.000235495 -0.000171299 8 1 -0.000679602 -0.000000522 -0.000004403 9 1 0.000680095 0.000000163 -0.000005211 10 1 0.000634610 0.000356027 0.000556229 11 1 -0.001377317 -0.000234712 -0.000171971 12 1 -0.000633412 0.000356168 0.000556158 13 1 -0.002191279 -0.000094708 -0.000117289 14 1 0.000749336 0.000205198 0.000628439 15 1 -0.000747028 0.000203826 0.000628375 16 1 0.002189491 -0.000094983 -0.000116183 ------------------------------------------------------------------- Cartesian Forces: Max 0.038421075 RMS 0.010352520 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 1.45323 # 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 -0.934551 1.224372 -0.197497 2 6 0 -1.385323 -0.027609 0.410893 3 6 0 -1.190290 -1.197292 -0.182376 4 6 0 1.189821 -1.197613 -0.182804 5 6 0 1.385322 -0.028214 0.410861 6 6 0 0.935016 1.224128 -0.197158 7 1 0 -1.245473 2.117463 0.322194 8 1 0 -1.585113 -0.008431 1.467780 9 1 0 1.585198 -0.009461 1.467737 10 1 0 1.155819 1.298963 -1.252104 11 1 0 1.246029 2.116920 0.322993 12 1 0 -1.154998 1.298827 -1.252545 13 1 0 -1.326561 -2.127334 0.334697 14 1 0 -1.036353 -1.266334 -1.240725 15 1 0 1.035669 -1.266178 -1.241154 16 1 0 1.325853 -2.127905 0.333880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463144 0.000000 3 C 2.435177 1.325959 0.000000 4 C 3.221674 2.890113 2.380110 0.000000 5 C 2.705713 2.770645 2.890061 1.325954 0.000000 6 C 1.869567 2.705651 3.221866 2.435151 1.463155 7 H 1.079057 2.151455 3.353392 4.144322 3.396009 8 H 2.171677 1.075776 2.071785 3.440761 3.152927 9 H 3.262589 3.152974 3.440516 2.071791 1.075774 10 H 2.342522 3.314024 3.588848 2.716146 2.139982 11 H 2.412982 3.395695 4.144279 3.353375 2.151447 12 H 1.080401 2.139978 2.716085 3.588138 3.313787 13 H 3.416261 2.101929 1.072806 2.732100 3.430222 14 H 2.702277 2.093815 1.071711 2.465718 3.182010 15 H 3.342727 3.181905 2.465897 1.071713 2.093792 16 H 4.077934 3.430401 2.731947 1.072805 2.101943 6 7 8 9 10 6 C 0.000000 7 H 2.412946 0.000000 8 H 3.262249 2.438677 0.000000 9 H 2.171717 3.721394 3.170311 0.000000 10 H 1.080401 2.985726 4.076733 3.048586 0.000000 11 H 1.079057 2.491502 3.720620 2.438642 1.777111 12 H 2.342559 1.777120 3.048621 4.076792 2.310817 13 H 4.077978 4.245590 2.416708 3.774587 4.518812 14 H 3.343311 3.733166 3.036355 3.973415 3.374388 15 H 2.702163 4.369977 3.973506 3.036349 2.567976 16 H 3.416267 4.963366 3.775132 2.416753 3.779905 11 12 13 14 15 11 H 0.000000 12 H 2.986056 0.000000 13 H 4.963069 3.779861 0.000000 14 H 4.370456 2.567930 1.818652 0.000000 15 H 3.733117 3.373189 2.967328 2.072022 0.000000 16 H 4.245590 4.518170 2.652415 2.966766 1.818657 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): 4.5113407 3.7594794 2.3746675 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7716079415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629379317 A.U. after 11 cycles Convg = 0.2417D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 9.99D-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 8.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-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 57.21 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 0.037906936 0.002967668 -0.002485264 2 6 0.002836660 -0.003011965 0.002312777 3 6 -0.031904457 -0.000200650 -0.000626262 4 6 0.031903550 -0.000213170 -0.000630689 5 6 -0.002838270 -0.003009569 0.002303845 6 6 -0.037904745 0.002980739 -0.002502037 7 1 0.001697971 -0.000231761 -0.000115960 8 1 -0.000749752 0.000148568 -0.000028971 9 1 0.000750120 0.000149232 -0.000029775 10 1 0.000229152 0.000325371 0.000576891 11 1 -0.001699316 -0.000230984 -0.000116463 12 1 -0.000228186 0.000325088 0.000576857 13 1 -0.002816106 -0.000080733 -0.000194929 14 1 0.000403399 0.000082407 0.000577121 15 1 -0.000401370 0.000081039 0.000576897 16 1 0.002814415 -0.000081282 -0.000194038 ------------------------------------------------------------------- Cartesian Forces: Max 0.037906936 RMS 0.010216745 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= -0.0018518883 Current lowest Hessian eigenvalue = 0.0005940273 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 1.74385 # 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 -0.911573 1.225897 -0.198814 2 6 0 -1.383417 -0.029164 0.412251 3 6 0 -1.209843 -1.197438 -0.182734 4 6 0 1.209373 -1.197766 -0.183165 5 6 0 1.383415 -0.029768 0.412214 6 6 0 0.912039 1.225662 -0.198485 7 1 0 -1.232300 2.115972 0.321620 8 1 0 -1.590771 -0.006831 1.467535 9 1 0 1.590859 -0.007857 1.467487 10 1 0 1.156522 1.301270 -1.248918 11 1 0 1.232847 2.115435 0.322416 12 1 0 -1.155695 1.301130 -1.249359 13 1 0 -1.349260 -2.127791 0.333067 14 1 0 -1.034362 -1.266213 -1.237584 15 1 0 1.033693 -1.266066 -1.238015 16 1 0 1.348540 -2.128366 0.332256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473505 0.000000 3 C 2.441675 1.322497 0.000000 4 C 3.220683 2.905634 2.419216 0.000000 5 C 2.686451 2.766832 2.905581 1.322493 0.000000 6 C 1.823612 2.686392 3.220876 2.441648 1.473517 7 H 1.079793 2.152361 3.351651 4.146979 3.384431 8 H 2.181204 1.075694 2.070275 3.461783 3.155949 9 H 3.249750 3.155993 3.461540 2.070282 1.075692 10 H 2.320650 3.313734 3.602773 2.717316 2.140677 11 H 2.379389 3.384111 4.146930 3.351636 2.152354 12 H 1.081156 2.140675 2.717253 3.602055 3.313486 13 H 3.423696 2.100398 1.072868 2.770929 3.446082 14 H 2.702726 2.091432 1.071556 2.480087 3.177464 15 H 3.327744 3.177377 2.480278 1.071558 2.091410 16 H 4.079366 3.446250 2.770769 1.072867 2.100411 6 7 8 9 10 6 C 0.000000 7 H 2.379360 0.000000 8 H 3.249418 2.438835 0.000000 9 H 2.181244 3.714012 3.181630 0.000000 10 H 1.081156 2.972676 4.078954 3.046525 0.000000 11 H 1.079793 2.465147 3.713237 2.438796 1.771379 12 H 2.320680 1.771387 3.046566 4.079002 2.312217 13 H 4.079420 4.245390 2.417398 3.798069 4.532117 14 H 3.328309 3.729540 3.035342 3.973997 3.375214 15 H 2.702616 4.359515 3.974102 3.035336 2.570296 16 H 3.423700 4.967420 3.798594 2.417443 3.781453 11 12 13 14 15 11 H 0.000000 12 H 2.972995 0.000000 13 H 4.967127 3.781407 0.000000 14 H 4.359974 2.570235 1.818907 0.000000 15 H 3.729498 3.374025 2.981498 2.068055 0.000000 16 H 4.245389 4.531461 2.697800 2.980928 1.818912 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): 4.5069287 3.7574155 2.3727341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7839654429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635365976 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= 7.61D-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= 9.62D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.48D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035402292 0.001913018 -0.001986439 2 6 0.003292426 -0.001800231 0.002139276 3 6 -0.030814495 -0.000378171 -0.000836718 4 6 0.030813436 -0.000390476 -0.000841282 5 6 -0.003293274 -0.001797692 0.002130068 6 6 -0.035400336 0.001925851 -0.002001421 7 1 0.001858801 -0.000227735 -0.000058820 8 1 -0.000772078 0.000286616 -0.000061869 9 1 0.000772303 0.000287227 -0.000062646 10 1 -0.000117738 0.000282188 0.000560873 11 1 -0.001859961 -0.000227008 -0.000059130 12 1 0.000118449 0.000281513 0.000560875 13 1 -0.003333502 -0.000027078 -0.000255867 14 1 0.000065868 -0.000049382 0.000514293 15 1 -0.000064143 -0.000050768 0.000513933 16 1 0.003331951 -0.000027870 -0.000255126 ------------------------------------------------------------------- Cartesian Forces: Max 0.035402292 RMS 0.009673736 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 2.03447 # 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 -0.889373 1.226825 -0.199888 2 6 0 -1.381164 -0.030068 0.413547 3 6 0 -1.229707 -1.197651 -0.183247 4 6 0 1.229237 -1.197988 -0.183681 5 6 0 1.381162 -0.030670 0.413504 6 6 0 0.889840 1.226598 -0.199568 7 1 0 -1.217729 2.114355 0.321423 8 1 0 -1.596806 -0.004170 1.467026 9 1 0 1.596895 -0.005191 1.466972 10 1 0 1.154903 1.303328 -1.245556 11 1 0 1.218267 2.113823 0.322217 12 1 0 -1.154071 1.303181 -1.245996 13 1 0 -1.376921 -2.127781 0.330982 14 1 0 -1.034797 -1.267074 -1.234575 15 1 0 1.034140 -1.266938 -1.235008 16 1 0 1.376189 -2.128363 0.330176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482546 0.000000 3 C 2.448303 1.319982 0.000000 4 C 3.220014 2.921457 2.458944 0.000000 5 C 2.666997 2.762326 2.921403 1.319978 0.000000 6 C 1.779213 2.666942 3.220207 2.448277 1.482557 7 H 1.080413 2.152614 3.350257 4.149022 3.371030 8 H 2.189615 1.075634 2.069435 3.483756 3.158940 9 H 3.236945 3.158980 3.483513 2.069443 1.075633 10 H 2.297464 3.310922 3.615213 2.718397 2.140846 11 H 2.345529 3.370704 4.148967 3.350245 2.152607 12 H 1.081775 2.140843 2.718330 3.614486 3.310665 13 H 3.431167 2.099342 1.072961 2.814508 3.465791 14 H 2.703934 2.089608 1.071494 2.496998 3.175172 15 H 3.315152 3.175102 2.497199 1.071497 2.089587 16 H 4.083017 3.465947 2.814343 1.072960 2.099354 6 7 8 9 10 6 C 0.000000 7 H 2.345504 0.000000 8 H 3.236624 2.438084 0.000000 9 H 2.189654 3.704978 3.193701 0.000000 10 H 1.081775 2.956784 4.079161 3.043909 0.000000 11 H 1.080413 2.435996 3.704202 2.438040 1.766021 12 H 2.297487 1.766029 3.043956 4.079197 2.308974 13 H 4.083081 4.245133 2.418403 3.826153 4.546220 14 H 3.315700 3.726749 3.034704 3.976998 3.376666 15 H 2.703827 4.350464 3.977116 3.034699 2.573123 16 H 3.431170 4.972841 3.826660 2.418446 3.782645 11 12 13 14 15 11 H 0.000000 12 H 2.957096 0.000000 13 H 4.972553 3.782595 0.000000 14 H 4.350904 2.573046 1.819020 0.000000 15 H 3.726714 3.375485 3.001098 2.068937 0.000000 16 H 4.245132 4.545551 2.753111 3.000520 1.819025 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): 4.5040171 3.7527123 2.3700970 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8044516044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641002671 A.U. after 11 cycles Convg = 0.1921D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 9.11D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-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 55.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031282537 0.000892811 -0.001461695 2 6 0.003511831 -0.000857966 0.001849837 3 6 -0.029235987 -0.000322035 -0.000939808 4 6 0.029234910 -0.000333983 -0.000944372 5 6 -0.003512062 -0.000855359 0.001840459 6 6 -0.031280884 0.000904966 -0.001474278 7 1 0.001834218 -0.000227865 -0.000007855 8 1 -0.000753723 0.000395296 -0.000095896 9 1 0.000753812 0.000395824 -0.000096633 10 1 -0.000351118 0.000229194 0.000514861 11 1 -0.001835193 -0.000227235 -0.000007928 12 1 0.000351607 0.000228176 0.000514868 13 1 -0.003706019 0.000063974 -0.000295175 14 1 -0.000233516 -0.000173688 0.000449303 15 1 0.000234946 -0.000175092 0.000448836 16 1 0.003704640 0.000062981 -0.000294525 ------------------------------------------------------------------- Cartesian Forces: Max 0.031282537 RMS 0.008832675 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 2.32508 # 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 -0.868483 1.227152 -0.200712 2 6 0 -1.378641 -0.030454 0.414748 3 6 0 -1.250233 -1.197797 -0.183884 4 6 0 1.249762 -1.198142 -0.184321 5 6 0 1.378638 -0.031054 0.414698 6 6 0 0.868951 1.226933 -0.200400 7 1 0 -1.202695 2.112527 0.321588 8 1 0 -1.603137 -0.000499 1.466224 9 1 0 1.603226 -0.001516 1.466164 10 1 0 1.151620 1.305077 -1.242161 11 1 0 1.203225 2.112000 0.322383 12 1 0 -1.150784 1.304920 -1.242601 13 1 0 -1.409810 -2.127015 0.328536 14 1 0 -1.037680 -1.268990 -1.231688 15 1 0 1.037034 -1.268866 -1.232124 16 1 0 1.409066 -2.127606 0.327735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490176 0.000000 3 C 2.454871 1.318158 0.000000 4 C 3.220136 2.937836 2.499995 0.000000 5 C 2.647898 2.757279 2.937781 1.318153 0.000000 6 C 1.737433 2.647847 3.220330 2.454845 1.490187 7 H 1.080918 2.152209 3.349031 4.151026 3.356619 8 H 2.196706 1.075591 2.069038 3.506805 3.161902 9 H 3.224507 3.161936 3.506562 2.069046 1.075590 10 H 2.274094 3.306238 3.626738 2.719331 2.140552 11 H 2.312695 3.356288 4.150966 3.349023 2.152201 12 H 1.082254 2.140548 2.719258 3.626002 3.305970 13 H 3.438542 2.098564 1.073072 2.863415 3.489401 14 H 2.705968 2.088295 1.071513 2.516821 3.175164 15 H 3.305285 3.175112 2.517032 1.071516 2.088275 16 H 4.089118 3.489546 2.863245 1.073071 2.098576 6 7 8 9 10 6 C 0.000000 7 H 2.312675 0.000000 8 H 3.224196 2.436273 0.000000 9 H 2.196743 3.694919 3.206363 0.000000 10 H 1.082255 2.939402 4.077813 3.040749 0.000000 11 H 1.080918 2.405920 3.694143 2.436223 1.761132 12 H 2.274114 1.761139 3.040801 4.077837 2.302404 13 H 4.089192 4.244604 2.419459 3.858799 4.561498 14 H 3.305817 3.724856 3.034392 3.982371 3.379196 15 H 2.705868 4.343297 3.982504 3.034387 2.576512 16 H 3.438544 4.979966 3.859289 2.419499 3.783406 11 12 13 14 15 11 H 0.000000 12 H 2.939712 0.000000 13 H 4.979682 3.783350 0.000000 14 H 4.343717 2.576416 1.819062 0.000000 15 H 3.724831 3.378022 3.026404 2.074715 0.000000 16 H 4.244603 4.560814 2.818876 3.025821 1.819066 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): 4.5030636 3.7438112 2.3662478 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8206510144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646142381 A.U. after 11 cycles Convg = 0.1995D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 8.60D-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 7.42D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 2.58D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025929334 0.000016719 -0.000972883 2 6 0.003421161 -0.000211636 0.001516615 3 6 -0.027369467 -0.000111264 -0.000959104 4 6 0.027368462 -0.000122738 -0.000963621 5 6 -0.003420928 -0.000209108 0.001507202 6 6 -0.025928017 0.000027830 -0.000982639 7 1 0.001637171 -0.000230191 0.000032066 8 1 -0.000703120 0.000463372 -0.000123241 9 1 0.000703098 0.000463785 -0.000123928 10 1 -0.000453405 0.000167527 0.000445946 11 1 -0.001637999 -0.000229692 0.000032272 12 1 0.000453735 0.000166225 0.000445916 13 1 -0.003911162 0.000184041 -0.000313361 14 1 -0.000486386 -0.000278179 0.000386033 15 1 0.000487546 -0.000279587 0.000385486 16 1 0.003909976 0.000182897 -0.000312761 ------------------------------------------------------------------- Cartesian Forces: Max 0.027369467 RMS 0.007791729 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 2.61565 # 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 -0.849604 1.226889 -0.201289 2 6 0 -1.376008 -0.030446 0.415845 3 6 0 -1.271818 -1.197762 -0.184626 4 6 0 1.271346 -1.198116 -0.185067 5 6 0 1.376006 -0.031044 0.415787 6 6 0 0.850072 1.226679 -0.200984 7 1 0 -1.188280 2.110419 0.322082 8 1 0 -1.609693 0.004072 1.465144 9 1 0 1.609782 0.003058 1.465077 10 1 0 1.147455 1.306406 -1.238880 11 1 0 1.188802 2.109896 0.322881 12 1 0 -1.146616 1.306235 -1.239320 13 1 0 -1.448171 -2.125165 0.325828 14 1 0 -1.043196 -1.272012 -1.228920 15 1 0 1.042560 -1.271902 -1.229361 16 1 0 1.447416 -2.125766 0.325032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496278 0.000000 3 C 2.461194 1.316832 0.000000 4 C 3.221698 2.955170 2.543163 0.000000 5 C 2.629927 2.752014 2.955113 1.316828 0.000000 6 C 1.699676 2.629882 3.221894 2.461169 1.496289 7 H 1.081316 2.151125 3.347804 4.153716 3.342186 8 H 2.202275 1.075559 2.068889 3.531124 3.164930 9 H 3.212961 3.164957 3.530879 2.068897 1.075557 10 H 2.251924 3.300478 3.638020 2.720018 2.139844 11 H 2.282444 3.341849 4.153650 3.347800 2.151116 12 H 1.082599 2.139839 2.719936 3.637273 3.300199 13 H 3.445635 2.097893 1.073192 2.918253 3.517016 14 H 2.708876 2.087463 1.071603 2.540117 3.177672 15 H 3.298662 3.177638 2.540337 1.071605 2.087445 16 H 4.098001 3.517149 2.918078 1.073191 2.097903 6 7 8 9 10 6 C 0.000000 7 H 2.282427 0.000000 8 H 3.212662 2.433285 0.000000 9 H 2.202309 3.684638 3.219475 0.000000 10 H 1.082599 2.922105 4.075498 3.037078 0.000000 11 H 1.081315 2.377082 3.683861 2.433228 1.756816 12 H 2.251940 1.756822 3.037136 4.075507 2.294071 13 H 4.098086 4.243551 2.420284 3.895933 4.578347 14 H 3.299178 3.723909 3.034352 3.990202 3.383384 15 H 2.708785 4.338631 3.990352 3.034347 2.580458 16 H 3.445635 4.989205 3.896406 2.420322 3.783597 11 12 13 14 15 11 H 0.000000 12 H 2.922416 0.000000 13 H 4.988924 3.783534 0.000000 14 H 4.339032 2.580341 1.819098 0.000000 15 H 3.723895 3.382215 3.057844 2.085755 0.000000 16 H 4.243550 4.577645 2.895587 3.057256 1.819102 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): 4.5044168 3.7287083 2.3604788 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8106280523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650691576 A.U. after 11 cycles Convg = 0.2147D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 8.13D-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 7.00D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-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 54.16 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 0.019855298 -0.000643064 -0.000565058 2 6 0.002968348 0.000150834 0.001200149 3 6 -0.025321348 0.000170017 -0.000916635 4 6 0.025320460 0.000159142 -0.000921114 5 6 -0.002967803 0.000153083 0.001190881 6 6 -0.019854317 -0.000633250 -0.000571775 7 1 0.001313088 -0.000228038 0.000057376 8 1 -0.000628989 0.000485090 -0.000136546 9 1 0.000628891 0.000485361 -0.000137177 10 1 -0.000437521 0.000099785 0.000360784 11 1 -0.001313822 -0.000227688 0.000057890 12 1 0.000437767 0.000098264 0.000360674 13 1 -0.003935026 0.000319209 -0.000314158 14 1 -0.000694912 -0.000352665 0.000324447 15 1 0.000695833 -0.000354052 0.000323847 16 1 0.003934053 0.000317973 -0.000313586 ------------------------------------------------------------------- Cartesian Forces: Max 0.025321348 RMS 0.006665774 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.90614 # 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 -0.833592 1.226079 -0.201638 2 6 0 -1.373563 -0.030177 0.416853 3 6 0 -1.294788 -1.197451 -0.185463 4 6 0 1.294315 -1.197815 -0.185908 5 6 0 1.373562 -0.030773 0.416786 6 6 0 0.834062 1.225878 -0.201337 7 1 0 -1.175637 2.108027 0.322829 8 1 0 -1.616374 0.009325 1.463875 9 1 0 1.616461 0.008313 1.463801 10 1 0 1.143256 1.307159 -1.235886 11 1 0 1.176152 2.107507 0.323635 12 1 0 -1.142413 1.306969 -1.236328 13 1 0 -1.491891 -2.121914 0.322973 14 1 0 -1.051697 -1.276116 -1.226316 15 1 0 1.051070 -1.276021 -1.226763 16 1 0 1.491127 -2.122530 0.322183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500759 0.000000 3 C 2.467075 1.315871 0.000000 4 C 3.225445 2.973932 2.589103 0.000000 5 C 2.614126 2.747125 2.973874 1.315867 0.000000 6 C 1.667654 2.614085 3.225643 2.467054 1.500769 7 H 1.081616 2.149403 3.346452 4.157892 3.328920 8 H 2.206166 1.075533 2.068825 3.556836 3.168235 9 H 3.203030 3.168253 3.556587 2.068831 1.075532 10 H 2.232526 3.294600 3.649728 2.720324 2.138791 11 H 2.256523 3.328577 4.157820 3.346453 2.149393 12 H 1.082819 2.138784 2.720230 3.648968 3.294309 13 H 3.452193 2.097184 1.073308 2.979239 3.548590 14 H 2.712658 2.087095 1.071755 2.567558 3.183165 15 H 3.295958 3.183150 2.567787 1.071757 2.087078 16 H 4.109974 3.548710 2.979059 1.073307 2.097192 6 7 8 9 10 6 C 0.000000 7 H 2.256508 0.000000 8 H 3.202743 2.429153 0.000000 9 H 2.206195 3.675109 3.232835 0.000000 10 H 1.082819 2.906586 4.072914 3.033024 0.000000 11 H 1.081615 2.351789 3.674331 2.429087 1.753209 12 H 2.232540 1.753216 3.033086 4.072909 2.285669 13 H 4.110069 4.241747 2.420606 3.937158 4.597019 14 H 3.296458 3.723927 3.034526 4.000694 3.389869 15 H 2.712579 4.337192 4.000863 3.034521 2.584840 16 H 3.452193 5.000924 3.937616 2.420639 3.783035 11 12 13 14 15 11 H 0.000000 12 H 2.906903 0.000000 13 H 5.000645 3.782961 0.000000 14 H 4.337575 2.584697 1.819188 0.000000 15 H 3.723927 3.388701 3.095783 2.102767 0.000000 16 H 4.241747 4.596297 2.983018 3.095192 1.819192 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): 4.5082554 3.7052154 2.3519634 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7436091041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654625020 A.U. after 11 cycles Convg = 0.2252D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 7.71D-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. 21 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= 1.57D-14 2.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013809069 -0.001053024 -0.000268368 2 6 0.002154165 0.000268827 0.000943805 3 6 -0.023156617 0.000447567 -0.000830265 4 6 0.023155854 0.000437422 -0.000834753 5 6 -0.002153445 0.000270573 0.000934911 6 6 -0.013808396 -0.001044595 -0.000272121 7 1 0.000935055 -0.000214391 0.000065114 8 1 -0.000541189 0.000460952 -0.000130304 9 1 0.000541057 0.000461062 -0.000130874 10 1 -0.000341722 0.000031863 0.000268113 11 1 -0.000935745 -0.000214184 0.000065931 12 1 0.000341950 0.000030191 0.000267896 13 1 -0.003775063 0.000448389 -0.000302118 14 1 -0.000862883 -0.000388225 0.000262619 15 1 0.000863599 -0.000389556 0.000261993 16 1 0.003774312 0.000447129 -0.000301580 ------------------------------------------------------------------- Cartesian Forces: Max 0.023156617 RMS 0.005596467 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 3.19649 # 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 -0.821185 1.224808 -0.201800 2 6 0 -1.371759 -0.029792 0.417807 3 6 0 -1.319198 -1.196803 -0.186376 4 6 0 1.318724 -1.197178 -0.186826 5 6 0 1.371758 -0.030386 0.417731 6 6 0 0.821655 1.224615 -0.201502 7 1 0 -1.165729 2.105459 0.323663 8 1 0 -1.623010 0.014885 1.462606 9 1 0 1.623095 0.013874 1.462525 10 1 0 1.139775 1.307175 -1.233364 11 1 0 1.166234 2.104941 0.324481 12 1 0 -1.138930 1.306963 -1.233810 13 1 0 -1.539940 -2.117098 0.320110 14 1 0 -1.063567 -1.281082 -1.223992 15 1 0 1.062949 -1.281004 -1.224447 16 1 0 1.539166 -2.117728 0.319325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503684 0.000000 3 C 2.472338 1.315186 0.000000 4 C 3.231942 2.994507 2.637922 0.000000 5 C 2.601602 2.743517 2.994448 1.315182 0.000000 6 C 1.642840 2.601566 3.232143 2.472322 1.503693 7 H 1.081835 2.147233 3.344941 4.164195 3.318060 8 H 2.208412 1.075513 2.068727 3.583786 3.172136 9 H 3.195442 3.172143 3.583532 2.068731 1.075511 10 H 2.217268 3.289628 3.662327 2.720119 2.137522 11 H 2.236390 3.317710 4.164115 3.344948 2.147221 12 H 1.082938 2.137513 2.720011 3.661551 3.289323 13 H 3.457938 2.096348 1.073405 3.045522 3.583557 14 H 2.717188 2.087155 1.071960 2.599628 3.192225 15 H 3.297705 3.192230 2.599866 1.071962 2.087140 16 H 4.124970 3.583666 3.045338 1.073404 2.096355 6 7 8 9 10 6 C 0.000000 7 H 2.236376 0.000000 8 H 3.195167 2.424211 0.000000 9 H 2.208436 3.667325 3.246105 0.000000 10 H 1.082939 2.894294 4.070780 3.028869 0.000000 11 H 1.081835 2.331963 3.666544 2.424134 1.750432 12 H 2.217280 1.750438 3.028936 4.070760 2.278705 13 H 4.125077 4.239108 2.420237 3.981325 4.617338 14 H 3.298192 3.724827 3.034851 4.014031 3.399100 15 H 2.717125 4.339560 4.014219 3.034846 2.589335 16 H 3.457939 5.015156 3.981770 2.420264 3.781577 11 12 13 14 15 11 H 0.000000 12 H 2.894619 0.000000 13 H 5.014879 3.781491 0.000000 14 H 4.339923 2.589161 1.819370 0.000000 15 H 3.724845 3.397930 3.140023 2.126516 0.000000 16 H 4.239108 4.616594 3.079107 3.139431 1.819374 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): 4.5144680 3.6718227 2.3400571 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5884032631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657991375 A.U. after 10 cycles Convg = 0.9802D-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= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-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= 4.47D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.41D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008670781 -0.001234735 -0.000091406 2 6 0.001083036 0.000217527 0.000766427 3 6 -0.020941930 0.000670756 -0.000718891 4 6 0.020941274 0.000661468 -0.000723444 5 6 -0.001082255 0.000218592 0.000758158 6 6 -0.008670372 -0.001227576 -0.000092587 7 1 0.000588089 -0.000187530 0.000054659 8 1 -0.000451292 0.000401044 -0.000103904 9 1 0.000451171 0.000400993 -0.000104413 10 1 -0.000220458 -0.000027842 0.000180703 11 1 -0.000588764 -0.000187438 0.000055736 12 1 0.000220713 -0.000029595 0.000180374 13 1 -0.003454760 0.000543333 -0.000279961 14 1 -0.000989785 -0.000379941 0.000199331 15 1 0.000990327 -0.000381173 0.000198709 16 1 0.003454227 0.000542119 -0.000279490 ------------------------------------------------------------------- Cartesian Forces: Max 0.020941930 RMS 0.004709614 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 3.48677 # 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 -0.812486 1.223196 -0.201842 2 6 0 -1.371082 -0.029423 0.418757 3 6 0 -1.344741 -1.195804 -0.187337 4 6 0 1.344266 -1.196190 -0.187793 5 6 0 1.371083 -0.030017 0.418670 6 6 0 0.812957 1.223012 -0.201544 7 1 0 -1.158851 2.102907 0.324338 8 1 0 -1.629399 0.020293 1.461589 9 1 0 1.629483 0.019280 1.461501 10 1 0 1.137383 1.306379 -1.231434 11 1 0 1.159346 2.102389 0.325175 12 1 0 -1.136533 1.306139 -1.231885 13 1 0 -1.590239 -2.110856 0.317377 14 1 0 -1.078969 -1.286433 -1.222119 15 1 0 1.078358 -1.286372 -1.222582 16 1 0 1.589457 -2.111503 0.316596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505400 0.000000 3 C 2.476907 1.314719 0.000000 4 C 3.241174 3.017012 2.689007 0.000000 5 C 2.592981 2.742165 3.016952 1.314716 0.000000 6 C 1.625443 2.592951 3.241378 2.476897 1.505408 7 H 1.082000 2.144945 3.343331 4.172759 3.310412 8 H 2.209372 1.075499 2.068545 3.611506 3.176964 9 H 3.190507 3.176960 3.611246 2.068547 1.075498 10 H 2.206574 3.286319 3.675867 2.719345 2.136215 11 H 2.222352 3.310053 4.172673 3.343345 2.144931 12 H 1.082994 2.136202 2.719219 3.675071 3.285998 13 H 3.462715 2.095393 1.073465 3.114985 3.620715 14 H 2.722171 2.087552 1.072204 2.636293 3.205233 15 H 3.303806 3.205256 2.636540 1.072207 2.087540 16 H 4.142262 3.620813 3.114799 1.073464 2.095398 6 7 8 9 10 6 C 0.000000 7 H 2.222339 0.000000 8 H 3.190242 2.419098 0.000000 9 H 2.209390 3.661890 3.258881 0.000000 10 H 1.082994 2.885754 4.069579 3.025010 0.000000 11 H 1.081999 2.318197 3.661101 2.419010 1.748470 12 H 2.206586 1.748476 3.025082 4.069542 2.273916 13 H 4.142380 4.235793 2.419206 4.026550 4.638559 14 H 3.304280 3.726330 3.035259 4.030187 3.411007 15 H 2.722125 4.345720 4.030396 3.035254 2.593438 16 H 3.462718 5.031353 4.026984 2.419225 3.779244 11 12 13 14 15 11 H 0.000000 12 H 2.886089 0.000000 13 H 5.031075 3.779143 0.000000 14 H 4.346065 2.593229 1.819648 0.000000 15 H 3.726367 3.409830 3.189460 2.157326 0.000000 16 H 4.235795 4.637790 3.179696 3.188868 1.819652 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): 4.5226421 3.6287992 2.3247204 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3301289837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660885190 A.U. after 10 cycles Convg = 0.9193D-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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.50D-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 0.005017486 -0.001269908 -0.000012794 2 6 -0.000030382 0.000099076 0.000658110 3 6 -0.018758504 0.000827086 -0.000605037 4 6 0.018757927 0.000818750 -0.000609699 5 6 0.000031150 0.000099393 0.000650679 6 6 -0.005017289 -0.001263777 -0.000011998 7 1 0.000333380 -0.000153542 0.000030631 8 1 -0.000369420 0.000324987 -0.000064657 9 1 0.000369346 0.000324798 -0.000065109 10 1 -0.000121828 -0.000072794 0.000111019 11 1 -0.000334046 -0.000153526 0.000031897 12 1 0.000122129 -0.000074563 0.000110596 13 1 -0.003034134 0.000580736 -0.000248432 14 1 -0.001071331 -0.000332625 0.000136735 15 1 0.001071727 -0.000333717 0.000136138 16 1 0.003033789 0.000579627 -0.000248081 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758504 RMS 0.004038516 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 3.77712 # 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 -0.806812 1.221331 -0.201831 2 6 0 -1.371829 -0.029145 0.419745 3 6 0 -1.370967 -1.194471 -0.188314 4 6 0 1.370492 -1.194870 -0.188778 5 6 0 1.371831 -0.029739 0.419649 6 6 0 0.807282 1.221155 -0.201531 7 1 0 -1.154483 2.100528 0.324620 8 1 0 -1.635384 0.025216 1.461034 9 1 0 1.635467 0.024198 1.460937 10 1 0 1.135937 1.304802 -1.230086 11 1 0 1.154967 2.100010 0.325480 12 1 0 -1.135081 1.304532 -1.230544 13 1 0 -1.640527 -2.103605 0.314854 14 1 0 -1.097737 -1.291560 -1.220846 15 1 0 1.097133 -1.291518 -1.221319 16 1 0 1.639738 -2.104269 0.314076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506416 0.000000 3 C 2.480837 1.314429 0.000000 4 C 3.252514 3.041305 2.741459 0.000000 5 C 2.588029 2.743660 3.041243 1.314426 0.000000 6 C 1.614094 2.588003 3.252721 2.480835 1.506424 7 H 1.082134 2.142847 3.341705 4.183147 3.305954 8 H 2.209602 1.075499 2.068309 3.639474 3.182898 9 H 3.187891 3.182884 3.639208 2.068308 1.075498 10 H 2.199670 3.284851 3.690017 2.718032 2.135010 11 H 2.213303 3.305584 4.183053 3.341728 2.142832 12 H 1.083021 2.134994 2.717886 3.689198 3.284512 13 H 3.466589 2.094418 1.073483 3.185228 3.658716 14 H 2.727206 2.088147 1.072475 2.677064 3.222139 15 H 3.313422 3.222180 2.677318 1.072477 2.088138 16 H 4.160695 3.658804 3.185039 1.073482 2.094421 6 7 8 9 10 6 C 0.000000 7 H 2.213291 0.000000 8 H 3.187634 2.414461 0.000000 9 H 2.209614 3.658714 3.270851 0.000000 10 H 1.083022 2.880332 4.069359 3.021768 0.000000 11 H 1.082133 2.309450 3.657911 2.414361 1.747141 12 H 2.199680 1.747147 3.021845 4.069307 2.271018 13 H 4.160823 4.232147 2.417774 4.071018 4.659703 14 H 3.313886 3.727995 3.035694 4.048899 3.424980 15 H 2.727179 4.354960 4.049129 3.035690 2.596625 16 H 3.466595 5.048575 4.071443 2.417785 3.776244 11 12 13 14 15 11 H 0.000000 12 H 2.880679 0.000000 13 H 5.048295 3.776126 0.000000 14 H 4.355290 2.596379 1.820003 0.000000 15 H 3.728055 3.423789 3.242544 2.194870 0.000000 16 H 4.232151 4.658905 3.280265 3.241952 1.820007 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): 4.5323425 3.5781650 2.3065826 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9790951773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663399094 A.U. after 10 cycles Convg = 0.8485D-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= 8.68D-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 9.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.84D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-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 0.002801918 -0.001255164 0.000007498 2 6 -0.000962280 -0.000005710 0.000592381 3 6 -0.016678547 0.000935260 -0.000505855 4 6 0.016678021 0.000927924 -0.000510650 5 6 0.000963005 -0.000006078 0.000585910 6 6 -0.002801885 -0.001249811 0.000009708 7 1 0.000180470 -0.000121423 0.000001888 8 1 -0.000299145 0.000252313 -0.000024375 9 1 0.000299141 0.000252022 -0.000024776 10 1 -0.000064271 -0.000102384 0.000063245 11 1 -0.000181121 -0.000121448 0.000003276 12 1 0.000064620 -0.000104124 0.000062752 13 1 -0.002588815 0.000561745 -0.000210451 14 1 -0.001106445 -0.000261485 0.000080139 15 1 0.001106717 -0.000262408 0.000079576 16 1 0.002588617 0.000560772 -0.000210266 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678547 RMS 0.003527067 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.06761 # 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 -0.803176 1.219220 -0.201814 2 6 0 -1.374001 -0.028960 0.420803 3 6 0 -1.397531 -1.192818 -0.189291 4 6 0 1.397056 -1.193228 -0.189762 5 6 0 1.374004 -0.029555 0.420696 6 6 0 0.803647 1.219053 -0.201510 7 1 0 -1.151743 2.098367 0.324371 8 1 0 -1.640859 0.029542 1.461039 9 1 0 1.640942 0.028518 1.460935 10 1 0 1.135036 1.302525 -1.229221 11 1 0 1.152213 2.097849 0.325260 12 1 0 -1.134172 1.302220 -1.229690 13 1 0 -1.689294 -2.095795 0.312560 14 1 0 -1.119516 -1.295955 -1.220249 15 1 0 1.118916 -1.295929 -1.220733 16 1 0 1.688501 -2.096477 0.311782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507131 0.000000 3 C 2.484219 1.314281 0.000000 4 C 3.265129 3.067093 2.794587 0.000000 5 C 2.585937 2.748005 3.067030 1.314277 0.000000 6 C 1.606824 2.585915 3.265342 2.484224 1.507139 7 H 1.082252 2.141079 3.340084 4.194675 3.304047 8 H 2.209554 1.075513 2.068082 3.667320 3.189860 9 H 3.186883 3.189837 3.667047 2.068078 1.075512 10 H 2.195261 3.284920 3.704334 2.716231 2.133956 11 H 2.207565 3.303665 4.194574 3.340117 2.141061 12 H 1.083040 2.133936 2.716064 3.703488 3.284562 13 H 3.469742 2.093546 1.073475 3.254613 3.696598 14 H 2.731920 2.088801 1.072756 2.721321 3.242547 15 H 3.325449 3.242604 2.721582 1.072759 2.088795 16 H 4.179244 3.696678 3.254423 1.073474 2.093547 6 7 8 9 10 6 C 0.000000 7 H 2.207554 0.000000 8 H 3.186631 2.410661 0.000000 9 H 2.209561 3.657204 3.281801 0.000000 10 H 1.083041 2.876868 4.069838 3.019268 0.000000 11 H 1.082251 2.303956 3.656383 2.410548 1.746210 12 H 2.195271 1.746215 3.019349 4.069772 2.269208 13 H 4.179383 4.228487 2.416280 4.113629 4.680012 14 H 3.325906 3.729386 3.036124 4.069780 3.440231 15 H 2.731913 4.366290 4.070029 3.036119 2.598518 16 H 3.469751 5.065951 4.114048 2.416282 3.772828 11 12 13 14 15 11 H 0.000000 12 H 2.877230 0.000000 13 H 5.065666 3.772692 0.000000 14 H 4.366607 2.598234 1.820411 0.000000 15 H 3.729468 3.439021 3.298002 2.238432 0.000000 16 H 4.228493 4.679184 3.377795 3.297410 1.820414 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): 4.5434020 3.5224973 2.2865576 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5613200546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665599706 A.U. after 10 cycles Convg = 0.7765D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 6.44D-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= 3.01D-07 9.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-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 0.001588520 -0.001243352 0.000002045 2 6 -0.001592082 -0.000070617 0.000547486 3 6 -0.014747200 0.001016650 -0.000426105 4 6 0.014746700 0.001010319 -0.000431050 5 6 0.001592765 -0.000071530 0.000541997 6 6 -0.001588602 -0.001238584 0.000005276 7 1 0.000101718 -0.000096577 -0.000023955 8 1 -0.000237463 0.000192315 0.000008783 9 1 0.000237532 0.000191955 0.000008430 10 1 -0.000039250 -0.000120518 0.000033172 11 1 -0.000102350 -0.000096623 -0.000022486 12 1 0.000039642 -0.000122209 0.000032626 13 1 -0.002174860 0.000509193 -0.000171822 14 1 -0.001101549 -0.000184019 0.000033979 15 1 0.001101713 -0.000184761 0.000033446 16 1 0.002174764 0.000508360 -0.000171822 ------------------------------------------------------------------- Cartesian Forces: Max 0.014747200 RMS 0.003109009 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.35820 # 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 -0.800777 1.216829 -0.201821 2 6 0 -1.377377 -0.028843 0.421947 3 6 0 -1.424232 -1.190836 -0.190262 4 6 0 1.423755 -1.191256 -0.190743 5 6 0 1.377382 -0.029441 0.421831 6 6 0 0.801247 1.216670 -0.201509 7 1 0 -1.149884 2.096377 0.323560 8 1 0 -1.645686 0.033292 1.461627 9 1 0 1.645772 0.032259 1.461515 10 1 0 1.134331 1.299604 -1.228736 11 1 0 1.150341 2.095857 0.324483 12 1 0 -1.133457 1.299260 -1.229218 13 1 0 -1.735899 -2.087737 0.310478 14 1 0 -1.143922 -1.299301 -1.220343 15 1 0 1.143325 -1.299289 -1.220839 16 1 0 1.735104 -2.088436 0.309696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507731 0.000000 3 C 2.487102 1.314238 0.000000 4 C 3.278344 3.094016 2.847987 0.000000 5 C 2.585827 2.754759 3.093951 1.314235 0.000000 6 C 1.602023 2.585808 3.278562 2.487116 1.507739 7 H 1.082361 2.139625 3.338420 4.206740 3.303912 8 H 2.209454 1.075539 2.067914 3.694768 3.197507 9 H 3.186768 3.197478 3.694489 2.067907 1.075538 10 H 2.192270 3.286062 3.718462 2.713960 2.133027 11 H 2.203757 3.303515 4.206630 3.338462 2.139606 12 H 1.083059 2.133003 2.713772 3.717585 3.285684 13 H 3.472328 2.092847 1.073457 3.322396 3.733832 14 H 2.736064 2.089421 1.073035 2.768522 3.265923 15 H 3.338979 3.265994 2.768790 1.073038 2.089417 16 H 4.197275 3.733907 3.322205 1.073457 2.092846 6 7 8 9 10 6 C 0.000000 7 H 2.203746 0.000000 8 H 3.186516 2.407766 0.000000 9 H 2.209457 3.656668 3.291458 0.000000 10 H 1.083060 2.874388 4.070638 3.017480 0.000000 11 H 1.082360 2.300225 3.655822 2.407640 1.745499 12 H 2.192279 1.745504 3.017565 4.070559 2.267788 13 H 4.197422 4.224973 2.414964 4.153910 4.699093 14 H 3.339434 3.730188 3.036533 4.092408 3.456127 15 H 2.736075 4.378873 4.092674 3.036527 2.598921 16 H 3.472341 5.082914 4.154325 2.414957 3.769153 11 12 13 14 15 11 H 0.000000 12 H 2.874767 0.000000 13 H 5.082621 3.768999 0.000000 14 H 4.379181 2.598597 1.820846 0.000000 15 H 3.730294 3.454890 3.355073 2.287247 0.000000 16 H 4.224983 4.698232 3.471004 3.354482 1.820849 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): 4.5558967 3.4640080 2.2654886 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1044535659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667532282 A.U. after 10 cycles Convg = 0.7051D-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= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 6.91D-06. 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 0.000944457 -0.001237599 -0.000014506 2 6 -0.001913646 -0.000106881 0.000513860 3 6 -0.012987368 0.001079552 -0.000362993 4 6 0.012986864 0.001074197 -0.000368110 5 6 0.001914296 -0.000108185 0.000509296 6 6 -0.000944603 -0.001233263 -0.000010473 7 1 0.000064165 -0.000079483 -0.000043705 8 1 -0.000179386 0.000144629 0.000033147 9 1 0.000179521 0.000144223 0.000032842 10 1 -0.000030919 -0.000131453 0.000014573 11 1 -0.000064777 -0.000079537 -0.000042174 12 1 0.000031356 -0.000133095 0.000013982 13 1 -0.001817014 0.000446354 -0.000137011 14 1 -0.001068088 -0.000112269 -0.000000511 15 1 0.001068158 -0.000112833 -0.000001025 16 1 0.001816984 0.000445645 -0.000137193 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987368 RMS 0.002746752 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 4.64885 # 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 -0.799106 1.214127 -0.201874 2 6 0 -1.381628 -0.028780 0.423197 3 6 0 -1.450962 -1.188508 -0.191231 4 6 0 1.450484 -1.188939 -0.191723 5 6 0 1.381635 -0.029380 0.423072 6 6 0 0.799576 1.213978 -0.201552 7 1 0 -1.148461 2.094483 0.322203 8 1 0 -1.649631 0.036492 1.462799 9 1 0 1.649720 0.035448 1.462679 10 1 0 1.133634 1.296058 -1.228552 11 1 0 1.148901 2.093960 0.323167 12 1 0 -1.132749 1.295672 -1.229050 13 1 0 -1.780243 -2.079589 0.308588 14 1 0 -1.170655 -1.301444 -1.221111 15 1 0 1.170058 -1.301445 -1.221620 16 1 0 1.779447 -2.080304 0.307798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508265 0.000000 3 C 2.489515 1.314267 0.000000 4 C 3.291730 3.121691 2.901445 0.000000 5 C 2.586987 2.763263 3.121626 1.314264 0.000000 6 C 1.598683 2.586970 3.291955 2.489536 1.508273 7 H 1.082465 2.138413 3.336637 4.218944 3.304898 8 H 2.209377 1.075573 2.067827 3.721536 3.205299 9 H 3.186969 3.205265 3.721252 2.067817 1.075572 10 H 2.190038 3.287859 3.732190 2.711203 2.132171 11 H 2.201025 3.304484 4.218826 3.336689 2.138392 12 H 1.083078 2.132144 2.710992 3.731278 3.287461 13 H 3.474444 2.092330 1.073438 3.388387 3.770137 14 H 2.739524 2.089960 1.073303 2.818273 3.291757 15 H 3.353445 3.291839 2.818546 1.073305 2.089959 16 H 4.214496 3.770208 3.388195 1.073438 2.092327 6 7 8 9 10 6 C 0.000000 7 H 2.201013 0.000000 8 H 3.186715 2.405712 0.000000 9 H 2.209376 3.656518 3.299351 0.000000 10 H 1.083079 2.872330 4.071417 3.016323 0.000000 11 H 1.082464 2.297363 3.655641 2.405572 1.744911 12 H 2.190047 1.744916 3.016413 4.071327 2.266383 13 H 4.214652 4.221635 2.413930 4.191653 4.716829 14 H 3.353902 3.730232 3.036916 4.116373 3.472294 15 H 2.739553 4.392180 4.116652 3.036910 2.597768 16 H 3.474461 5.099186 4.192067 2.413916 3.765271 11 12 13 14 15 11 H 0.000000 12 H 2.872729 0.000000 13 H 5.098883 3.765098 0.000000 14 H 4.392483 2.597405 1.821287 0.000000 15 H 3.730361 3.471022 3.413403 2.340713 0.000000 16 H 4.221648 4.715931 3.559690 3.412811 1.821289 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): 4.5699466 3.4043171 2.2440167 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6303976210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669230820 A.U. after 10 cycles Convg = 0.5836D-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= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-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= 3.57D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-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 0.000592371 -0.001221974 -0.000038147 2 6 -0.001983969 -0.000133707 0.000488142 3 6 -0.011407689 0.001123953 -0.000311716 4 6 0.011407148 0.001119517 -0.000317035 5 6 0.001984592 -0.000135267 0.000484406 6 6 -0.000592519 -0.001217933 -0.000033413 7 1 0.000045538 -0.000068091 -0.000057435 8 1 -0.000121266 0.000105350 0.000050343 9 1 0.000121450 0.000104910 0.000050086 10 1 -0.000028269 -0.000137699 0.000002792 11 1 -0.000046138 -0.000068146 -0.000055842 12 1 0.000028755 -0.000139306 0.000002155 13 1 -0.001517784 0.000386037 -0.000107297 14 1 -0.001018190 -0.000051339 -0.000024443 15 1 0.001018182 -0.000051735 -0.000024953 16 1 0.001517788 0.000385431 -0.000107643 ------------------------------------------------------------------- Cartesian Forces: Max 0.011407689 RMS 0.002424537 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 4.93953 # 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 -0.797884 1.211117 -0.202001 2 6 0 -1.386397 -0.028777 0.424575 3 6 0 -1.477672 -1.185821 -0.192200 4 6 0 1.477192 -1.186262 -0.192706 5 6 0 1.386405 -0.029382 0.424441 6 6 0 0.798353 1.210977 -0.201667 7 1 0 -1.147262 2.092620 0.320334 8 1 0 -1.652344 0.039118 1.464574 9 1 0 1.652439 0.038060 1.464447 10 1 0 1.132891 1.291894 -1.228623 11 1 0 1.147684 2.092095 0.321346 12 1 0 -1.131991 1.291461 -1.229141 13 1 0 -1.822442 -2.071412 0.306893 14 1 0 -1.199543 -1.302326 -1.222533 15 1 0 1.198945 -1.302337 -1.223058 16 1 0 1.821644 -2.072145 0.306089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508735 0.000000 3 C 2.491489 1.314341 0.000000 4 C 3.305069 3.149754 2.954864 0.000000 5 C 2.588896 2.772803 3.149688 1.314338 0.000000 6 C 1.596237 2.588881 3.305302 2.491518 1.508744 7 H 1.082565 2.137376 3.334671 4.231080 3.306539 8 H 2.209334 1.075610 2.067821 3.747283 3.212564 9 H 3.187035 3.212527 3.746993 2.067809 1.075609 10 H 2.188234 3.289993 3.745435 2.707938 2.131352 11 H 2.198920 3.306104 4.230952 3.334734 2.137354 12 H 1.083097 2.131321 2.707705 3.744482 3.289571 13 H 3.476160 2.091970 1.073421 3.452633 3.805313 14 H 2.742300 2.090408 1.073553 2.870353 3.319645 15 H 3.368580 3.319735 2.870631 1.073555 2.090409 16 H 4.230826 3.805380 3.452441 1.073421 2.091966 6 7 8 9 10 6 C 0.000000 7 H 2.198908 0.000000 8 H 3.186774 2.404426 0.000000 9 H 2.209329 3.656301 3.304783 0.000000 10 H 1.083098 2.870458 4.071891 3.015735 0.000000 11 H 1.082563 2.294947 3.655385 2.404271 1.744403 12 H 2.188243 1.744409 3.015831 4.071791 2.264882 13 H 4.230991 4.218437 2.413192 4.226654 4.733248 14 H 3.369043 3.729454 3.037276 4.141292 3.488591 15 H 2.742346 4.405959 4.141583 3.037269 2.595078 16 H 3.476181 5.114672 4.227068 2.413170 3.761181 11 12 13 14 15 11 H 0.000000 12 H 2.870878 0.000000 13 H 5.114357 3.760990 0.000000 14 H 4.406261 2.594675 1.821714 0.000000 15 H 3.729608 3.487275 3.472896 2.398488 0.000000 16 H 4.218453 4.732308 3.644086 3.472302 1.821716 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): 4.5855861 3.3445560 2.2225909 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1542363239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670723637 A.U. after 10 cycles Convg = 0.5441D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 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 8.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-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 0.000388127 -0.001185235 -0.000067389 2 6 -0.001876218 -0.000163793 0.000467454 3 6 -0.010006478 0.001149946 -0.000267795 4 6 0.010005866 0.001146361 -0.000273353 5 6 0.001876810 -0.000165505 0.000464427 6 6 -0.000388213 -0.001181359 -0.000061993 7 1 0.000034599 -0.000060179 -0.000066290 8 1 -0.000061640 0.000070982 0.000062080 9 1 0.000061854 0.000070511 0.000061872 10 1 -0.000026350 -0.000140309 -0.000004949 11 1 -0.000035197 -0.000060229 -0.000064622 12 1 0.000026895 -0.000141903 -0.000005632 13 1 -0.001269846 0.000332350 -0.000081869 14 1 -0.000961845 -0.000001610 -0.000039533 15 1 0.000961778 -0.000001854 -0.000040054 16 1 0.001269858 0.000331825 -0.000082356 ------------------------------------------------------------------- Cartesian Forces: Max 0.010006478 RMS 0.002136334 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.23022 # 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 -0.796951 1.207828 -0.202234 2 6 0 -1.391336 -0.028865 0.426098 3 6 0 -1.504341 -1.182767 -0.193169 4 6 0 1.503859 -1.183217 -0.193691 5 6 0 1.391345 -0.029475 0.425957 6 6 0 0.797421 1.207699 -0.201884 7 1 0 -1.146212 2.090746 0.317984 8 1 0 -1.653378 0.041084 1.466994 9 1 0 1.653481 0.040010 1.466860 10 1 0 1.132115 1.287124 -1.228925 11 1 0 1.146613 2.090218 0.319054 12 1 0 -1.131195 1.286637 -1.229469 13 1 0 -1.862631 -2.063237 0.305426 14 1 0 -1.230553 -1.301919 -1.224601 15 1 0 1.229951 -1.301936 -1.225143 16 1 0 1.861833 -2.063986 0.304602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509140 0.000000 3 C 2.493075 1.314440 0.000000 4 C 3.318267 3.177864 3.008200 0.000000 5 C 2.591174 2.782681 3.177798 1.314437 0.000000 6 C 1.594373 2.591160 3.318511 2.493111 1.509149 7 H 1.082661 2.136475 3.332479 4.243056 3.308503 8 H 2.209316 1.075650 2.067889 3.771596 3.218552 9 H 3.186580 3.218515 3.771302 2.067874 1.075649 10 H 2.186705 3.292223 3.758198 2.704161 2.130556 11 H 2.197225 3.308044 4.242919 3.332553 2.136451 12 H 1.083116 2.130521 2.703906 3.757196 3.291777 13 H 3.477536 2.091734 1.073404 3.515226 3.839151 14 H 2.744462 2.090772 1.073782 2.924700 3.349299 15 H 3.384315 3.349396 2.924983 1.073784 2.090774 16 H 4.246267 3.839217 3.515032 1.073404 2.091727 6 7 8 9 10 6 C 0.000000 7 H 2.197213 0.000000 8 H 3.186308 2.403862 0.000000 9 H 2.209308 3.655641 3.306859 0.000000 10 H 1.083117 2.868712 4.071801 3.015688 0.000000 11 H 1.082659 2.292826 3.654678 2.403690 1.743964 12 H 2.186714 1.743969 3.015789 4.071693 2.263310 13 H 4.246442 4.215328 2.412715 4.258594 4.748437 14 H 3.384791 3.727849 3.037618 4.166819 3.505048 15 H 2.744524 4.420145 4.167121 3.037610 2.590910 16 H 3.477561 5.129358 4.259012 2.412686 3.756879 11 12 13 14 15 11 H 0.000000 12 H 2.869159 0.000000 13 H 5.129028 3.756668 0.000000 14 H 4.420451 2.590467 1.822117 0.000000 15 H 3.728029 3.503675 3.533595 2.460504 0.000000 16 H 4.215349 4.747448 3.724464 3.532995 1.822119 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): 4.6027497 3.2855312 2.2015269 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6860058871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672035825 A.U. after 10 cycles Convg = 0.4313D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-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 0.000262870 -0.001126359 -0.000100377 2 6 -0.001656218 -0.000201899 0.000448592 3 6 -0.008774945 0.001160625 -0.000227941 4 6 0.008774236 0.001157819 -0.000233784 5 6 0.001656766 -0.000203693 0.000446156 6 6 -0.000262834 -0.001122525 -0.000094324 7 1 0.000026712 -0.000054265 -0.000071382 8 1 -0.000000872 0.000039377 0.000068927 9 1 0.000001092 0.000038875 0.000068769 10 1 -0.000023694 -0.000139795 -0.000010163 11 1 -0.000027317 -0.000054303 -0.000069623 12 1 0.000024312 -0.000141405 -0.000010895 13 1 -0.001064021 0.000285355 -0.000059448 14 1 -0.000905876 0.000038704 -0.000046954 15 1 0.000905768 0.000038599 -0.000047498 16 1 0.001064021 0.000284890 -0.000060055 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774945 RMS 0.001879665 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 5.52091 # 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 -0.796218 1.204308 -0.202608 2 6 0 -1.396118 -0.029084 0.427781 3 6 0 -1.530953 -1.179342 -0.194131 4 6 0 1.530468 -1.179799 -0.194673 5 6 0 1.396130 -0.029700 0.427633 6 6 0 0.796688 1.204192 -0.202237 7 1 0 -1.145298 2.088834 0.315190 8 1 0 -1.652227 0.042263 1.470103 9 1 0 1.652337 0.041168 1.469962 10 1 0 1.131347 1.281776 -1.229448 11 1 0 1.145675 2.088304 0.316328 12 1 0 -1.130401 1.281226 -1.230022 13 1 0 -1.900888 -2.055087 0.304246 14 1 0 -1.263750 -1.300192 -1.227308 15 1 0 1.263144 -1.300209 -1.227872 16 1 0 1.900088 -2.055854 0.303396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509479 0.000000 3 C 2.494332 1.314552 0.000000 4 C 3.331291 3.205698 3.061421 0.000000 5 C 2.593524 2.792248 3.205632 1.314549 0.000000 6 C 1.592906 2.593509 3.331547 2.494375 1.509489 7 H 1.082755 2.135689 3.330032 4.254839 3.310541 8 H 2.209312 1.075694 2.068018 3.794003 3.222483 9 H 3.185249 3.222446 3.793703 2.068000 1.075693 10 H 2.185385 3.294365 3.770519 2.699891 2.129787 11 H 2.195835 3.310055 4.254692 3.330118 2.135663 12 H 1.083132 2.129749 2.699612 3.769459 3.293889 13 H 3.478628 2.091588 1.073388 3.576207 3.871401 14 H 2.746108 2.091065 1.073991 2.981356 3.380523 15 H 3.400697 3.380624 2.981645 1.073993 2.091070 16 H 4.260840 3.871465 3.576010 1.073388 2.091580 6 7 8 9 10 6 C 0.000000 7 H 2.195821 0.000000 8 H 3.184962 2.404008 0.000000 9 H 2.209301 3.654203 3.304564 0.000000 10 H 1.083133 2.867117 4.070902 3.016182 0.000000 11 H 1.082753 2.290973 3.653181 2.403819 1.743592 12 H 2.185395 1.743598 3.016290 4.070786 2.261748 13 H 4.261026 4.212258 2.412453 4.287026 4.762491 14 H 3.401192 3.725430 3.037947 4.192622 3.521796 15 H 2.746185 4.434776 4.192932 3.037939 2.585347 16 H 3.478657 5.143243 4.287451 2.412418 3.752378 11 12 13 14 15 11 H 0.000000 12 H 2.867594 0.000000 13 H 5.142896 3.752148 0.000000 14 H 4.435091 2.584861 1.822490 0.000000 15 H 3.725636 3.520351 3.595598 2.526894 0.000000 16 H 4.212285 4.761443 3.800976 3.594989 1.822492 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): 4.6213128 3.2278557 2.1810632 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2328134479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673190456 A.U. after 9 cycles Convg = 0.8937D-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. 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= 9.67D-15 1.86D-08. Inverted reduced A of dimension 312 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 0.000183294 -0.001050824 -0.000134844 2 6 -0.001375844 -0.000247939 0.000429135 3 6 -0.007700724 0.001160843 -0.000190259 4 6 0.007699904 0.001158745 -0.000196438 5 6 0.001376324 -0.000249781 0.000427182 6 6 -0.000183085 -0.001046925 -0.000128119 7 1 0.000020249 -0.000049550 -0.000073599 8 1 0.000059482 0.000009474 0.000070324 9 1 -0.000059278 0.000008935 0.000070213 10 1 -0.000020202 -0.000136682 -0.000013669 11 1 -0.000020869 -0.000049571 -0.000071727 12 1 0.000020903 -0.000138334 -0.000014452 13 1 -0.000892553 0.000244090 -0.000039275 14 1 -0.000854096 0.000071916 -0.000046953 15 1 0.000853970 0.000071939 -0.000047531 16 1 0.000892524 0.000243664 -0.000039986 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700724 RMS 0.001653253 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 5.81160 # 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 -0.795623 1.200611 -0.203155 2 6 0 -1.400449 -0.029483 0.429626 3 6 0 -1.557479 -1.175542 -0.195069 4 6 0 1.556991 -1.176007 -0.195634 5 6 0 1.400463 -0.030106 0.429471 6 6 0 0.796095 1.200510 -0.202758 7 1 0 -1.144530 2.086867 0.311991 8 1 0 -1.648377 0.042495 1.473931 9 1 0 1.648496 0.041376 1.473785 10 1 0 1.130638 1.275897 -1.230184 11 1 0 1.144878 2.086332 0.313212 12 1 0 -1.129660 1.275274 -1.230797 13 1 0 -1.937214 -2.046996 0.303429 14 1 0 -1.299241 -1.297095 -1.230637 15 1 0 1.298630 -1.297107 -1.231226 16 1 0 1.936411 -2.047780 0.302544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509754 0.000000 3 C 2.495315 1.314668 0.000000 4 C 3.344124 3.232943 3.114471 0.000000 5 C 2.595703 2.800912 3.232877 1.314666 0.000000 6 C 1.591718 2.595688 3.344398 2.495365 1.509765 7 H 1.082848 2.135010 3.327304 4.266409 3.312456 8 H 2.209308 1.075743 2.068196 3.813998 3.223599 9 H 3.182715 3.223563 3.813691 2.068176 1.075742 10 H 2.184247 3.296268 3.782458 2.695162 2.129062 11 H 2.194694 3.311936 4.266253 3.327404 2.134982 12 H 1.083145 2.129019 2.694858 3.781327 3.295759 13 H 3.479484 2.091506 1.073373 3.635540 3.901771 14 H 2.747341 2.091304 1.074180 3.040388 3.413154 15 H 3.417810 3.413257 3.040684 1.074182 2.091310 16 H 4.274551 3.901833 3.635338 1.073373 2.091497 6 7 8 9 10 6 C 0.000000 7 H 2.194680 0.000000 8 H 3.182409 2.404874 0.000000 9 H 2.209294 3.651684 3.296874 0.000000 10 H 1.083146 2.865723 4.068961 3.017228 0.000000 11 H 1.082846 2.289409 3.650591 2.404664 1.743295 12 H 2.184259 1.743302 3.017344 4.068836 2.260298 13 H 4.274751 4.209185 2.412358 4.311420 4.775489 14 H 3.418332 3.722208 3.038269 4.218359 3.539011 15 H 2.747432 4.449925 4.218680 3.038260 2.578482 16 H 3.479517 5.156315 4.311856 2.412317 3.747713 11 12 13 14 15 11 H 0.000000 12 H 2.866235 0.000000 13 H 5.155947 3.747461 0.000000 14 H 4.450254 2.577952 1.822832 0.000000 15 H 3.722444 3.537476 3.658986 2.597871 0.000000 16 H 4.209219 4.774370 3.873624 3.658362 1.822834 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): 4.6411346 3.1720266 2.1613961 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8002861633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.674209189 A.U. after 9 cycles Convg = 0.8933D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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 7.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 5.69D-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= 9.15D-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 0.000132003 -0.000966170 -0.000168501 2 6 -0.001073929 -0.000299743 0.000407910 3 6 -0.006770571 0.001155295 -0.000153980 4 6 0.006769640 0.001153840 -0.000160562 5 6 0.001074309 -0.000301631 0.000406347 6 6 -0.000131581 -0.000962114 -0.000161071 7 1 0.000014721 -0.000045610 -0.000073642 8 1 0.000117256 -0.000019068 0.000065032 9 1 -0.000117092 -0.000019654 0.000064960 10 1 -0.000016158 -0.000131589 -0.000015919 11 1 -0.000015365 -0.000045609 -0.000071636 12 1 0.000016955 -0.000133309 -0.000016756 13 1 -0.000749642 0.000207764 -0.000021321 14 1 -0.000808043 0.000100048 -0.000039059 15 1 0.000807923 0.000100192 -0.000039676 16 1 0.000749572 0.000207358 -0.000022126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770571 RMS 0.001456165 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 6.10227 # 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 -0.795125 1.196795 -0.203904 2 6 0 -1.404074 -0.030110 0.431621 3 6 0 -1.583869 -1.171370 -0.195957 4 6 0 1.583377 -1.171839 -0.196551 5 6 0 1.404089 -0.030741 0.431462 6 6 0 0.795599 1.196712 -0.203475 7 1 0 -1.143925 2.084829 0.308440 8 1 0 -1.641390 0.041619 1.478463 9 1 0 1.641515 0.040469 1.478314 10 1 0 1.130039 1.269555 -1.231127 11 1 0 1.144239 2.084290 0.309761 12 1 0 -1.129020 1.268845 -1.231788 13 1 0 -1.971561 -2.039005 0.303043 14 1 0 -1.337102 -1.292571 -1.234536 15 1 0 1.336485 -1.292573 -1.235156 16 1 0 1.970752 -2.039808 0.302115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509970 0.000000 3 C 2.496074 1.314783 0.000000 4 C 3.356747 3.259295 3.167246 0.000000 5 C 2.597514 2.808163 3.259230 1.314780 0.000000 6 C 1.590724 2.597499 3.357042 2.496132 1.509982 7 H 1.082941 2.134436 3.324274 4.277742 3.314083 8 H 2.209289 1.075799 2.068414 3.831093 3.221241 9 H 3.178704 3.221205 3.830775 2.068391 1.075798 10 H 2.183286 3.297816 3.794072 2.690031 2.128397 11 H 2.193771 3.313524 4.277575 3.324390 2.134406 12 H 1.083154 2.128349 2.689699 3.792856 3.297267 13 H 3.480144 2.091467 1.073358 3.693123 3.929966 14 H 2.748251 2.091500 1.074350 3.101803 3.447012 15 H 3.435723 3.447118 3.102110 1.074352 2.091507 16 H 4.287392 3.930026 3.692911 1.073358 2.091456 6 7 8 9 10 6 C 0.000000 7 H 2.193755 0.000000 8 H 3.178375 2.406477 0.000000 9 H 2.209272 3.647834 3.282906 0.000000 10 H 1.083155 2.864586 4.065775 3.018829 0.000000 11 H 1.082939 2.288165 3.646656 2.406243 1.743081 12 H 2.183298 1.743087 3.018952 4.065640 2.259059 13 H 4.287610 4.206069 2.412389 4.331258 4.787501 14 H 3.436281 3.718188 3.038588 4.243667 3.556864 15 H 2.748356 4.465643 4.244000 3.038578 2.570434 16 H 3.480182 5.168548 4.331709 2.412341 3.742928 11 12 13 14 15 11 H 0.000000 12 H 2.865141 0.000000 13 H 5.168154 3.742654 0.000000 14 H 4.465993 2.569856 1.823144 0.000000 15 H 3.718458 3.555220 3.723760 2.673587 0.000000 16 H 4.206111 4.786297 3.942313 3.723111 1.823145 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): 4.6620869 3.1184568 2.1426893 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3931940467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.675112417 A.U. after 10 cycles Convg = 0.5161D-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= 9.09D-10 5.32D-06. 21 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= 8.69D-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 0.000099187 -0.000879312 -0.000199129 2 6 -0.000778882 -0.000354342 0.000384567 3 6 -0.005971562 0.001147183 -0.000118977 4 6 0.005970536 0.001146315 -0.000126040 5 6 0.000779122 -0.000356310 0.000383322 6 6 -0.000098527 -0.000875029 -0.000190946 7 1 0.000010023 -0.000042258 -0.000072068 8 1 0.000169988 -0.000046079 0.000051760 9 1 -0.000169886 -0.000046726 0.000051712 10 1 -0.000011884 -0.000125144 -0.000017181 11 1 -0.000010697 -0.000042231 -0.000069905 12 1 0.000012789 -0.000126955 -0.000018075 13 1 -0.000631137 0.000176076 -0.000006072 14 1 -0.000767564 0.000124437 -0.000022673 15 1 0.000767474 0.000124702 -0.000023326 16 1 0.000631019 0.000175673 -0.000006967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971562 RMS 0.001287320 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.39292 # 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 -0.794690 1.192913 -0.204870 2 6 0 -1.406799 -0.031008 0.433739 3 6 0 -1.610049 -1.166830 -0.196764 4 6 0 1.609552 -1.167302 -0.197392 5 6 0 1.406815 -0.031648 0.433574 6 6 0 0.795168 1.192851 -0.204402 7 1 0 -1.143495 2.082709 0.304604 8 1 0 -1.630986 0.039497 1.483619 9 1 0 1.631115 0.038308 1.483466 10 1 0 1.129594 1.262840 -1.232262 11 1 0 1.143768 2.082165 0.306045 12 1 0 -1.128523 1.262029 -1.232982 13 1 0 -2.003885 -2.031159 0.303137 14 1 0 -1.377306 -1.286576 -1.238900 15 1 0 1.376685 -1.286559 -1.239558 16 1 0 2.003066 -2.031982 0.302155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510127 0.000000 3 C 2.496651 1.314890 0.000000 4 C 3.369132 3.284488 3.219600 0.000000 5 C 2.598806 2.813615 3.284423 1.314888 0.000000 6 C 1.589858 2.598791 3.369454 2.496716 1.510140 7 H 1.083035 2.133964 3.320925 4.288803 3.315301 8 H 2.209243 1.075862 2.068659 3.844899 3.214949 9 H 3.173031 3.214911 3.844565 2.068634 1.075861 10 H 2.182497 3.298923 3.805416 2.684568 2.127807 11 H 2.193040 3.314695 4.288624 3.321060 2.133932 12 H 1.083159 2.127755 2.684207 3.804096 3.298326 13 H 3.480642 2.091452 1.073346 3.748826 3.955747 14 H 2.748914 2.091660 1.074502 3.165483 3.481860 15 H 3.454451 3.481970 3.165807 1.074504 2.091669 16 H 4.299357 3.955805 3.748601 1.073346 2.091440 6 7 8 9 10 6 C 0.000000 7 H 2.193023 0.000000 8 H 3.172674 2.408825 0.000000 9 H 2.209225 3.642492 3.262102 0.000000 10 H 1.083161 2.863752 4.061204 3.020958 0.000000 11 H 1.083032 2.287263 3.641214 2.408564 1.742953 12 H 2.182510 1.742960 3.021088 4.061057 2.258117 13 H 4.299597 4.202878 2.412511 4.346159 4.798601 14 H 3.455053 3.713375 3.038903 4.268161 3.575488 15 H 2.749033 4.481931 4.268513 3.038893 2.561356 16 H 3.480684 5.179916 4.346633 2.412457 3.738080 11 12 13 14 15 11 H 0.000000 12 H 2.864356 0.000000 13 H 5.179495 3.737781 0.000000 14 H 4.482309 2.560726 1.823425 0.000000 15 H 3.713683 3.573711 3.789800 2.753992 0.000000 16 H 4.202930 4.797292 4.006951 3.789116 1.823427 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): 4.6840734 3.0674626 2.1250632 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0153828233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.675919020 A.U. after 10 cycles Convg = 0.4949D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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 1.43D-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 9.26D-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= 8.70D-10 4.98D-06. 21 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= 8.27D-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 0.000078629 -0.000795596 -0.000224723 2 6 -0.000511068 -0.000408441 0.000358804 3 6 -0.005291007 0.001137822 -0.000085285 4 6 0.005289921 0.001137495 -0.000092925 5 6 0.000511115 -0.000410557 0.000357819 6 6 -0.000077718 -0.000791034 -0.000215725 7 1 0.000006171 -0.000039397 -0.000069264 8 1 0.000215338 -0.000071037 0.000030050 9 1 -0.000215325 -0.000071764 0.000029998 10 1 -0.000007690 -0.000117828 -0.000017620 11 1 -0.000006882 -0.000039343 -0.000066920 12 1 0.000008717 -0.000119752 -0.000018576 13 1 -0.000533695 0.000149045 0.000005929 14 1 -0.000731566 0.000145684 0.000002086 15 1 0.000731535 0.000146075 0.000001413 16 1 0.000533524 0.000148628 0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291007 RMS 0.001145080 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.68356 # 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 -0.794294 1.189013 -0.206057 2 6 0 -1.408514 -0.032208 0.435932 3 6 0 -1.635940 -1.161939 -0.197451 4 6 0 1.635436 -1.162411 -0.198120 5 6 0 1.408530 -0.032859 0.435763 6 6 0 0.794778 1.188975 -0.205540 7 1 0 -1.143240 2.080493 0.300567 8 1 0 -1.617116 0.036044 1.489238 9 1 0 1.617243 0.034807 1.489085 10 1 0 1.129334 1.255865 -1.233566 11 1 0 1.143465 2.079945 0.302152 12 1 0 -1.128199 1.254933 -1.234357 13 1 0 -2.034191 -2.023493 0.303722 14 1 0 -1.419697 -1.279105 -1.243563 15 1 0 1.419075 -1.279059 -1.244267 16 1 0 2.033359 -2.024338 0.302674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510230 0.000000 3 C 2.497081 1.314986 0.000000 4 C 3.381249 3.308325 3.271376 0.000000 5 C 2.599488 2.817044 3.308259 1.314984 0.000000 6 C 1.589071 2.599474 3.381604 2.497154 1.510245 7 H 1.083129 2.133588 3.317249 4.299554 3.316032 8 H 2.209163 1.075931 2.068922 3.855200 3.204542 9 H 3.165629 3.204501 3.854841 2.068893 1.075930 10 H 2.181877 3.299549 3.816549 2.678871 2.127304 11 H 2.192475 3.315370 4.299361 3.317405 2.133554 12 H 1.083161 2.127245 2.678478 3.815104 3.298894 13 H 3.481007 2.091451 1.073337 3.802562 3.978993 14 H 2.749391 2.091789 1.074634 3.231162 3.517405 15 H 3.473940 3.517522 3.231509 1.074636 2.091800 16 H 4.310458 3.979049 3.802316 1.073337 2.091438 6 7 8 9 10 6 C 0.000000 7 H 2.192456 0.000000 8 H 3.165241 2.411903 0.000000 9 H 2.209142 3.635612 3.234359 0.000000 10 H 1.083162 2.863244 4.055196 3.023552 0.000000 11 H 1.083126 2.286706 3.634214 2.411611 1.742911 12 H 2.181892 1.742919 3.023690 4.055033 2.257533 13 H 4.310726 4.199584 2.412694 4.355991 4.808880 14 H 3.474595 3.707785 3.039209 4.291472 3.594959 15 H 2.749525 4.498729 4.291852 3.039198 2.551451 16 H 3.481054 5.190417 4.356498 2.412633 3.733232 11 12 13 14 15 11 H 0.000000 12 H 2.863906 0.000000 13 H 5.189962 3.732905 0.000000 14 H 4.499139 2.550766 1.823679 0.000000 15 H 3.708136 3.593023 3.856876 2.838772 0.000000 16 H 4.199648 4.807445 4.067551 3.856140 1.823680 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): 4.7070428 3.0192261 2.1085715 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6692812667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676645823 A.U. after 10 cycles Convg = 0.3863D-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. 21 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= 7.91D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066184 -0.000718545 -0.000243719 2 6 -0.000283732 -0.000458893 0.000330035 3 6 -0.004715788 0.001127071 -0.000052869 4 6 0.004714694 0.001127250 -0.000061198 5 6 0.000283524 -0.000461258 0.000329268 6 6 -0.000065015 -0.000713669 -0.000233826 7 1 0.000003168 -0.000036978 -0.000065456 8 1 0.000251158 -0.000093159 0.000000848 9 1 -0.000251263 -0.000093992 0.000000748 10 1 -0.000003792 -0.000109946 -0.000017370 11 1 -0.000003926 -0.000036896 -0.000062906 12 1 0.000004953 -0.000112001 -0.000018399 13 1 -0.000454521 0.000126735 0.000014420 14 1 -0.000698292 0.000163732 0.000033882 15 1 0.000698353 0.000164259 0.000033221 16 1 0.000454296 0.000126290 0.000013321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715788 RMS 0.001026941 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 6.97420 # 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 -0.793916 1.185129 -0.207450 2 6 0 -1.409205 -0.033723 0.438137 3 6 0 -1.661479 -1.156720 -0.197977 4 6 0 1.660969 -1.157190 -0.198695 5 6 0 1.409220 -0.034388 0.437964 6 6 0 0.794408 1.185120 -0.206874 7 1 0 -1.143149 2.078170 0.296427 8 1 0 -1.599991 0.031246 1.495095 9 1 0 1.600109 0.029948 1.494942 10 1 0 1.129275 1.248756 -1.235003 11 1 0 1.143317 2.077615 0.298185 12 1 0 -1.128061 1.247682 -1.235879 13 1 0 -2.062587 -2.016018 0.304775 14 1 0 -1.463987 -1.270209 -1.248308 15 1 0 1.463369 -1.270121 -1.249068 16 1 0 2.061735 -2.016888 0.303647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510286 0.000000 3 C 2.497401 1.315068 0.000000 4 C 3.393081 3.330721 3.322448 0.000000 5 C 2.599537 2.818426 3.330652 1.315066 0.000000 6 C 1.588324 2.599525 3.393475 2.497481 1.510302 7 H 1.083226 2.133298 3.313248 4.309963 3.316251 8 H 2.209041 1.076002 2.069188 3.862016 3.190170 9 H 3.156570 3.190119 3.861620 2.069157 1.076002 10 H 2.181416 3.299702 3.827537 2.673053 2.126887 11 H 2.192047 3.315525 4.309753 3.313430 2.133260 12 H 1.083159 2.126822 2.672625 3.825944 3.298977 13 H 3.481270 2.091455 1.073332 3.854340 3.999755 14 H 2.749739 2.091888 1.074746 3.298456 3.553320 15 H 3.494074 3.553452 3.298837 1.074747 2.091900 16 H 4.320749 3.999807 3.854067 1.073332 2.091440 6 7 8 9 10 6 C 0.000000 7 H 2.192026 0.000000 8 H 3.156148 2.415659 0.000000 9 H 2.209017 3.627274 3.200100 0.000000 10 H 1.083160 2.863061 4.047797 3.026513 0.000000 11 H 1.083222 2.286467 3.625735 2.415331 1.742949 12 H 2.181433 1.742957 3.026657 4.047613 2.257336 13 H 4.321051 4.196166 2.412912 4.360942 4.818469 14 H 3.494792 3.701457 3.039497 4.313295 3.615296 15 H 2.749888 4.515921 4.313718 3.039485 2.540976 16 H 3.481322 5.200080 4.361495 2.412845 3.728452 11 12 13 14 15 11 H 0.000000 12 H 2.863791 0.000000 13 H 5.199585 3.728095 0.000000 14 H 4.516370 2.540231 1.823903 0.000000 15 H 3.701859 3.613172 3.924685 2.927356 0.000000 16 H 4.196245 4.816882 4.124322 3.923877 1.823904 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): 4.7309980 2.9737556 2.0931812 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3553514847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.677306991 A.U. after 10 cycles Convg = 0.2839D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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 4.56D-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= 7.59D-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 0.000058875 -0.000650006 -0.000255199 2 6 -0.000103980 -0.000502940 0.000297405 3 6 -0.004231846 0.001113934 -0.000021498 4 6 0.004230810 0.001114600 -0.000030642 5 6 0.000103443 -0.000505688 0.000296817 6 6 -0.000057446 -0.000644789 -0.000244313 7 1 0.000000996 -0.000034980 -0.000060815 8 1 0.000275847 -0.000111636 -0.000033268 9 1 -0.000276103 -0.000112606 -0.000033477 10 1 -0.000000366 -0.000101671 -0.000016577 11 1 -0.000001809 -0.000034875 -0.000058033 12 1 0.000001674 -0.000103877 -0.000017693 13 1 -0.000391030 0.000109018 0.000019628 14 1 -0.000665761 0.000178151 0.000069934 15 1 0.000665946 0.000178831 0.000069333 16 1 0.000390750 0.000108535 0.000018400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231846 RMS 0.000929499 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.26485 # 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 -0.793543 1.181283 -0.209018 2 6 0 -1.408957 -0.035553 0.440282 3 6 0 -1.686640 -1.151203 -0.198308 4 6 0 1.686125 -1.151669 -0.199085 5 6 0 1.408968 -0.036235 0.440106 6 6 0 0.794045 1.181307 -0.208372 7 1 0 -1.143196 2.075723 0.292290 8 1 0 -1.580057 0.025165 1.500926 9 1 0 1.580154 0.023790 1.500776 10 1 0 1.129417 1.241645 -1.236530 11 1 0 1.143297 2.075159 0.294253 12 1 0 -1.128106 1.240404 -1.237509 13 1 0 -2.089288 -2.008718 0.306248 14 1 0 -1.509803 -1.259994 -1.252899 15 1 0 1.509199 -1.259850 -1.253726 16 1 0 2.088411 -2.009617 0.305023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510302 0.000000 3 C 2.497644 1.315136 0.000000 4 C 3.404631 3.351721 3.372765 0.000000 5 C 2.598993 2.817924 3.351643 1.315132 0.000000 6 C 1.587589 2.598984 3.405071 2.497733 1.510319 7 H 1.083323 2.133076 3.308938 4.320019 3.315985 8 H 2.208873 1.076071 2.069444 3.865608 3.172283 9 H 3.146048 3.172216 3.865157 2.069410 1.076070 10 H 2.181101 3.299436 3.838464 2.667239 2.126555 11 H 2.191722 3.315181 4.319789 3.309148 2.133036 12 H 1.083154 2.126482 2.666774 3.836695 3.298627 13 H 3.481460 2.091459 1.073329 3.904310 4.018258 14 H 2.750009 2.091958 1.074834 3.366930 3.589300 15 H 3.514707 3.589456 3.367357 1.074836 2.091972 16 H 4.330328 4.018309 3.904002 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191699 0.000000 8 H 3.145589 2.420008 0.000000 9 H 2.208846 3.617665 3.160211 0.000000 10 H 1.083155 2.863171 4.039151 3.029716 0.000000 11 H 1.083319 2.286494 3.615963 2.419640 1.743054 12 H 2.181119 1.743064 3.029867 4.038938 2.257524 13 H 4.330671 4.192606 2.413142 4.361513 4.827535 14 H 3.515495 3.694458 3.039757 4.333435 3.636475 15 H 2.750174 4.533366 4.333921 3.039744 2.530219 16 H 3.481517 5.208978 4.362131 2.413068 3.723810 11 12 13 14 15 11 H 0.000000 12 H 2.863980 0.000000 13 H 5.208436 3.723420 0.000000 14 H 4.533858 2.529411 1.824097 0.000000 15 H 3.694917 3.634131 3.992922 3.019002 0.000000 16 H 4.192703 4.825767 4.177700 3.992018 1.824099 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): 4.7559994 2.9308749 2.0787696 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0718659473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.677913651 A.U. after 10 cycles Convg = 0.2538D-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 8.49D-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. 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= 7.31D-15 1.45D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054538 -0.000590534 -0.000259055 2 6 0.000026381 -0.000538625 0.000260249 3 6 -0.003824286 0.001097402 0.000009045 4 6 0.003823385 0.001098551 -0.000001056 5 6 -0.000027330 -0.000541922 0.000259799 6 6 -0.000052851 -0.000584954 -0.000247048 7 1 -0.000000417 -0.000033371 -0.000055522 8 1 0.000288613 -0.000125854 -0.000068736 9 1 -0.000289048 -0.000126999 -0.000069132 10 1 0.000002471 -0.000093122 -0.000015399 11 1 -0.000000463 -0.000033253 -0.000052475 12 1 -0.000001001 -0.000095500 -0.000016624 13 1 -0.000340772 0.000095441 0.000022220 14 1 -0.000632172 0.000188486 0.000106687 15 1 0.000632514 0.000189345 0.000106209 16 1 0.000340437 0.000094909 0.000020838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824286 RMS 0.000848766 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.55552 # 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 -0.793167 1.177478 -0.210723 2 6 0 -1.407927 -0.037679 0.442297 3 6 0 -1.711444 -1.145418 -0.198415 4 6 0 1.710924 -1.145876 -0.199262 5 6 0 1.407930 -0.038384 0.442118 6 6 0 0.793683 1.177542 -0.209993 7 1 0 -1.143346 2.073137 0.288252 8 1 0 -1.557919 0.017921 1.506473 9 1 0 1.557980 0.016448 1.506325 10 1 0 1.129745 1.234650 -1.238103 11 1 0 1.143369 2.072562 0.290460 12 1 0 -1.128316 1.233213 -1.239204 13 1 0 -2.114610 -2.001548 0.308076 14 1 0 -1.556745 -1.248610 -1.257106 15 1 0 1.556165 -1.248392 -1.258013 16 1 0 2.113701 -2.002481 0.306734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510289 0.000000 3 C 2.497846 1.315188 0.000000 4 C 3.415930 3.371488 3.422368 0.000000 5 C 2.597951 2.815857 3.371394 1.315185 0.000000 6 C 1.586850 2.597947 3.416422 2.497943 1.510307 7 H 1.083423 2.132903 3.304342 4.329731 3.315299 8 H 2.208660 1.076132 2.069679 3.866431 3.151552 9 H 3.134349 3.151459 3.865903 2.069642 1.076132 10 H 2.180910 3.298840 3.849420 2.661553 2.126299 11 H 2.191468 3.314405 4.329475 3.304586 2.132859 12 H 1.083146 2.126216 2.661046 3.847445 3.297931 13 H 3.481605 2.091458 1.073328 3.952756 4.034881 14 H 2.750250 2.092002 1.074899 3.436167 3.625094 15 H 3.535679 3.625289 3.436659 1.074902 2.092018 16 H 4.339330 4.034933 3.952401 1.073328 2.091439 6 7 8 9 10 6 C 0.000000 7 H 2.191442 0.000000 8 H 3.133849 2.424839 0.000000 9 H 2.208629 3.607054 3.115900 0.000000 10 H 1.083147 2.863523 4.029475 3.033033 0.000000 11 H 1.083418 2.286717 3.605162 2.424425 1.743211 12 H 2.180930 1.743222 3.033189 4.029223 2.258062 13 H 4.339720 4.188890 2.413362 4.358443 4.836268 14 H 3.536547 3.686873 3.039979 4.351831 3.658438 15 H 2.750433 4.550918 4.352408 3.039965 2.519470 16 H 3.481666 5.217218 4.359151 2.413279 3.719369 11 12 13 14 15 11 H 0.000000 12 H 2.864425 0.000000 13 H 5.216618 3.718942 0.000000 14 H 4.551457 2.518594 1.824259 0.000000 15 H 3.687398 3.655839 4.061339 3.112910 0.000000 16 H 4.189007 4.834286 4.228312 4.060307 1.824262 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): 4.7821587 2.8902525 2.0651419 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8151711333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678473904 A.U. after 10 cycles Convg = 0.2627D-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 1.72D-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 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-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= 7.04D-15 1.42D-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 0.000051640 -0.000539819 -0.000255902 2 6 0.000109576 -0.000564892 0.000218571 3 6 -0.003478102 0.001076835 0.000038731 4 6 0.003477418 0.001078486 0.000027512 5 6 -0.000111027 -0.000568938 0.000218212 6 6 -0.000049694 -0.000533845 -0.000242605 7 1 -0.000001180 -0.000032093 -0.000049805 8 1 0.000289624 -0.000135537 -0.000101989 9 1 -0.000290264 -0.000136902 -0.000102662 10 1 0.000004650 -0.000084427 -0.000013988 11 1 0.000000218 -0.000031973 -0.000046452 12 1 -0.000003000 -0.000087006 -0.000015350 13 1 -0.000301412 0.000085304 0.000023064 14 1 -0.000596234 0.000194513 0.000140720 15 1 0.000596761 0.000195580 0.000140444 16 1 0.000301025 0.000084712 0.000021498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478102 RMS 0.000780694 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 7.84620 # 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 -0.792785 1.173705 -0.212523 2 6 0 -1.406321 -0.040076 0.444120 3 6 0 -1.735949 -1.139392 -0.198280 4 6 0 1.735426 -1.139838 -0.199211 5 6 0 1.406311 -0.040811 0.443938 6 6 0 0.793316 1.173813 -0.211693 7 1 0 -1.143563 2.070396 0.284391 8 1 0 -1.534260 0.009670 1.511511 9 1 0 1.534265 0.008071 1.511367 10 1 0 1.130233 1.227866 -1.239680 11 1 0 1.143494 2.069806 0.286890 12 1 0 -1.128662 1.226198 -1.240929 13 1 0 -2.138924 -1.994437 0.310191 14 1 0 -1.604421 -1.236225 -1.260740 15 1 0 1.603884 -1.235910 -1.261742 16 1 0 2.137976 -1.995411 0.308710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510255 0.000000 3 C 2.498035 1.315229 0.000000 4 C 3.427026 3.390269 3.471375 0.000000 5 C 2.596539 2.812633 3.390151 1.315225 0.000000 6 C 1.586101 2.596541 3.427577 2.498141 1.510274 7 H 1.083524 2.132756 3.299490 4.339130 3.314289 8 H 2.208406 1.076182 2.069881 3.865072 3.128773 9 H 3.121804 3.128639 3.864436 2.069841 1.076182 10 H 2.180822 3.298024 3.860495 2.656098 2.126106 11 H 2.191252 3.313288 4.338840 3.299772 2.132707 12 H 1.083138 2.126013 2.655547 3.858277 3.296995 13 H 3.481730 2.091452 1.073329 4.000052 4.050091 14 H 2.750505 2.092024 1.074941 3.505811 3.660526 15 H 3.556842 3.660782 3.506388 1.074945 2.092042 16 H 4.347912 4.050150 3.999638 1.073329 2.091430 6 7 8 9 10 6 C 0.000000 7 H 2.191224 0.000000 8 H 3.121262 2.430033 0.000000 9 H 2.208370 3.595750 3.068525 0.000000 10 H 1.083139 2.864052 4.019027 3.036346 0.000000 11 H 1.083518 2.287058 3.593636 2.429567 1.743403 12 H 2.180842 1.743414 3.036507 4.018724 2.258896 13 H 4.348357 4.185007 2.413552 4.352606 4.844866 14 H 3.557798 3.678800 3.040157 4.368547 3.681103 15 H 2.750707 4.568441 4.369251 3.040144 2.508988 16 H 3.481797 5.224928 4.353435 2.413461 3.715181 11 12 13 14 15 11 H 0.000000 12 H 2.865065 0.000000 13 H 5.224258 3.714713 0.000000 14 H 4.569030 2.508040 1.824392 0.000000 15 H 3.679399 3.678209 4.129764 3.208305 0.000000 16 H 4.185147 4.842630 4.276900 4.128568 1.824395 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): 4.8096269 2.8514594 2.0520628 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5803036967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678993203 A.U. after 10 cycles Convg = 0.2726D-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= 6.83D-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 0.000049160 -0.000497034 -0.000246859 2 6 0.000150536 -0.000581439 0.000173281 3 6 -0.003179154 0.001051979 0.000067178 4 6 0.003178767 0.001054177 0.000054657 5 6 -0.000152583 -0.000586469 0.000172954 6 6 -0.000046952 -0.000490619 -0.000232043 7 1 -0.000001422 -0.000031066 -0.000043936 8 1 0.000279954 -0.000140771 -0.000130247 9 1 -0.000280822 -0.000142409 -0.000131301 10 1 0.000006156 -0.000075747 -0.000012466 11 1 0.000000361 -0.000030962 -0.000040222 12 1 -0.000004304 -0.000078566 -0.000014005 13 1 -0.000270745 0.000077826 0.000022971 14 1 -0.000557304 0.000196314 0.000169418 15 1 0.000558041 0.000197628 0.000169435 16 1 0.000270311 0.000077160 0.000021185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179154 RMS 0.000721656 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 8.13690 # 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 -0.792396 1.169938 -0.214379 2 6 0 -1.404367 -0.042711 0.445705 3 6 0 -1.760238 -1.133144 -0.197895 4 6 0 1.759715 -1.133575 -0.198926 5 6 0 1.404337 -0.043485 0.445518 6 6 0 0.792947 1.170099 -0.213429 7 1 0 -1.143808 2.067488 0.280758 8 1 0 -1.509769 0.000585 1.515874 9 1 0 1.509691 -0.001174 1.515732 10 1 0 1.130849 1.221357 -1.241225 11 1 0 1.143630 2.066875 0.283609 12 1 0 -1.129106 1.219415 -1.242652 13 1 0 -2.162617 -1.987304 0.312534 14 1 0 -1.652476 -1.223008 -1.263661 15 1 0 1.652005 -1.222568 -1.264775 16 1 0 2.161623 -1.988327 0.310884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510211 0.000000 3 C 2.498234 1.315260 0.000000 4 C 3.437977 3.408364 3.519953 0.000000 5 C 2.594899 2.808704 3.408207 1.315256 0.000000 6 C 1.585344 2.594909 3.438593 2.498352 1.510230 7 H 1.083626 2.132613 3.294410 4.348257 3.313064 8 H 2.208118 1.076219 2.070044 3.862173 3.104773 9 H 3.108761 3.104580 3.861387 2.069999 1.076219 10 H 2.180810 3.297108 3.871770 2.650955 2.125965 11 H 2.191047 3.311935 4.347921 3.294736 2.132558 12 H 1.083129 2.125860 2.650354 3.869265 3.295933 13 H 3.481856 2.091439 1.073330 4.046620 4.064391 14 H 2.750804 2.092030 1.074963 3.575571 3.695494 15 H 3.578060 3.695837 3.576259 1.074968 2.092051 16 H 4.356233 4.064465 4.046132 1.073330 2.091415 6 7 8 9 10 6 C 0.000000 7 H 2.191015 0.000000 8 H 3.108175 2.435472 0.000000 9 H 2.208076 3.584073 3.019460 0.000000 10 H 1.083130 2.864688 4.008085 3.039559 0.000000 11 H 1.083620 2.287439 3.581698 2.434945 1.743612 12 H 2.180831 1.743624 3.039724 4.007715 2.259957 13 H 4.356741 4.180947 2.413698 4.344910 4.853514 14 H 3.579112 3.670332 3.040290 4.383744 3.704366 15 H 2.751029 4.585816 4.384624 3.040276 2.498985 16 H 3.481929 5.232247 4.345905 2.413597 3.711281 11 12 13 14 15 11 H 0.000000 12 H 2.865832 0.000000 13 H 5.231489 3.710767 0.000000 14 H 4.586457 2.497957 1.824496 0.000000 15 H 3.671018 3.701127 4.198103 3.304481 0.000000 16 H 4.181114 4.850977 4.324241 4.196695 1.824500 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): 4.8385782 2.8140320 2.0392877 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3616947692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679474962 A.U. after 10 cycles Convg = 0.2819D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+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= 6.65D-15 1.36D-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 0.000046490 -0.000461108 -0.000233313 2 6 0.000155841 -0.000588458 0.000126074 3 6 -0.002914984 0.001022781 0.000093723 4 6 0.002914963 0.001025603 0.000079672 5 6 -0.000158581 -0.000594753 0.000125711 6 6 -0.000044007 -0.000454171 -0.000216661 7 1 -0.000001279 -0.000030198 -0.000038200 8 1 0.000261373 -0.000141921 -0.000151799 9 1 -0.000262483 -0.000143897 -0.000153350 10 1 0.000007023 -0.000067264 -0.000010925 11 1 0.000000094 -0.000030128 -0.000034046 12 1 -0.000004937 -0.000070381 -0.000012689 13 1 -0.000246724 0.000072294 0.000022541 14 1 -0.000515376 0.000194230 0.000191181 15 1 0.000516339 0.000195838 0.000191590 16 1 0.000246248 0.000071532 0.000020493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914984 RMS 0.000668736 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.42760 # 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 -0.792004 1.166147 -0.216258 2 6 0 -1.402288 -0.045549 0.447022 3 6 0 -1.784402 -1.126687 -0.197262 4 6 0 1.783883 -1.127098 -0.198415 5 6 0 1.402230 -0.046375 0.446829 6 6 0 0.792579 1.166369 -0.215161 7 1 0 -1.144049 2.064401 0.277377 8 1 0 -1.485097 -0.009158 1.519455 9 1 0 1.484905 -0.011124 1.519312 10 1 0 1.131561 1.215161 -1.242713 11 1 0 1.143740 2.063758 0.280656 12 1 0 -1.129607 1.212886 -1.244358 13 1 0 -2.186060 -1.980059 0.315052 14 1 0 -1.700592 -1.209118 -1.265783 15 1 0 1.700214 -1.208515 -1.267030 16 1 0 2.185010 -1.981143 0.313194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510164 0.000000 3 C 2.498460 1.315284 0.000000 4 C 3.448838 3.426080 3.568285 0.000000 5 C 2.593176 2.804519 3.425865 1.315279 0.000000 6 C 1.584584 2.593198 3.449530 2.498590 1.510184 7 H 1.083730 2.132453 3.289130 4.357158 3.311741 8 H 2.207809 1.076241 2.070163 3.858380 3.080352 9 H 3.095559 3.080077 3.857392 2.070114 1.076242 10 H 2.180851 3.296207 3.883304 2.646178 2.125861 11 H 2.190830 3.310455 4.356760 3.289507 2.132392 12 H 1.083120 2.125742 2.645519 3.880457 3.294852 13 H 3.481996 2.091421 1.073331 4.092877 4.078275 14 H 2.751166 2.092027 1.074968 3.645211 3.729948 15 H 3.599208 3.730414 3.646046 1.074973 2.092051 16 H 4.364444 4.078375 4.092297 1.073331 2.091394 6 7 8 9 10 6 C 0.000000 7 H 2.190795 0.000000 8 H 3.094925 2.441049 0.000000 9 H 2.207759 3.572338 2.970002 0.000000 10 H 1.083121 2.865358 3.996926 3.042598 0.000000 11 H 1.083723 2.287791 3.569648 2.440450 1.743822 12 H 2.180873 1.743835 3.042766 3.996466 2.261169 13 H 4.365023 4.176705 2.413791 4.336235 4.862373 14 H 3.600367 3.661558 3.040377 4.397650 3.728102 15 H 2.751419 4.602934 4.398769 3.040363 2.489611 16 H 3.482076 5.239307 4.337450 2.413678 3.707689 11 12 13 14 15 11 H 0.000000 12 H 2.866662 0.000000 13 H 5.238436 3.707122 0.000000 14 H 4.603630 2.488491 1.824574 0.000000 15 H 3.662345 3.724458 4.266309 3.400806 0.000000 16 H 4.176904 4.859473 4.371071 4.264633 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): 4.8691930 2.7775249 2.0265885 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1537737738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679921194 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+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. 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= 6.49D-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 0.000043333 -0.000430856 -0.000216745 2 6 0.000133010 -0.000586459 0.000079100 3 6 -0.002675294 0.000989256 0.000117602 4 6 0.002675693 0.000992825 0.000101725 5 6 -0.000136544 -0.000594360 0.000078620 6 6 -0.000040544 -0.000423268 -0.000197819 7 1 -0.000000882 -0.000029391 -0.000032853 8 1 0.000236081 -0.000139529 -0.000165934 9 1 -0.000237446 -0.000141924 -0.000168114 10 1 0.000007325 -0.000059154 -0.000009418 11 1 -0.000000460 -0.000029374 -0.000028152 12 1 -0.000004959 -0.000062650 -0.000011471 13 1 -0.000227492 0.000068133 0.000022130 14 1 -0.000470966 0.000188770 0.000205320 15 1 0.000472165 0.000190733 0.000206237 16 1 0.000226979 0.000067248 0.000019771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675693 RMS 0.000619796 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 8.71831 # 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 -0.791612 1.162295 -0.218135 2 6 0 -1.400297 -0.048553 0.448057 3 6 0 -1.808524 -1.120030 -0.196390 4 6 0 1.808015 -1.120414 -0.197692 5 6 0 1.400199 -0.049449 0.447856 6 6 0 0.792216 1.162589 -0.216856 7 1 0 -1.144258 2.061130 0.274240 8 1 0 -1.460828 -0.019389 1.522207 9 1 0 1.460479 -0.021624 1.522057 10 1 0 1.132334 1.209287 -1.244120 11 1 0 1.143790 2.060445 0.278051 12 1 0 -1.130120 1.206605 -1.246036 13 1 0 -2.209579 -1.972617 0.317704 14 1 0 -1.748484 -1.194697 -1.267071 15 1 0 1.748239 -1.193885 -1.268476 16 1 0 2.208462 -1.973777 0.315589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510119 0.000000 3 C 2.498717 1.315304 0.000000 4 C 3.459659 3.443711 3.616540 0.000000 5 C 2.591507 2.800497 3.443414 1.315299 0.000000 6 C 1.583829 2.591542 3.460436 2.498864 1.510140 7 H 1.083834 2.132259 3.283675 4.365875 3.310430 8 H 2.207491 1.076250 2.070237 3.854302 3.056241 9 H 3.082506 3.055853 3.853042 2.070183 1.076251 10 H 2.180923 3.295428 3.895138 2.641792 2.125782 11 H 2.190583 3.308950 4.365394 3.284112 2.132189 12 H 1.083111 2.125645 2.641064 3.891874 3.293851 13 H 3.482158 2.091400 1.073332 4.139196 4.092189 14 H 2.751596 2.092019 1.074959 3.714536 3.763877 15 H 3.620172 3.764512 3.715560 1.074965 2.092047 16 H 4.372671 4.092332 4.138500 1.073333 2.091368 6 7 8 9 10 6 C 0.000000 7 H 2.190544 0.000000 8 H 3.081821 2.446670 0.000000 9 H 2.207431 3.560837 2.921307 0.000000 10 H 1.083113 2.865995 3.985812 3.045415 0.000000 11 H 1.083827 2.288051 3.557761 2.445987 1.744020 12 H 2.180945 1.744033 3.045587 3.985233 2.262456 13 H 4.373333 4.172279 2.413827 4.327373 4.871569 14 H 3.621451 3.652552 3.040422 4.410530 3.752170 15 H 2.751882 4.619701 4.411968 3.040407 2.480960 16 H 3.482247 5.246229 4.328885 2.413699 3.704408 11 12 13 14 15 11 H 0.000000 12 H 2.867498 0.000000 13 H 5.245211 3.703777 0.000000 14 H 4.620454 2.479731 1.824631 0.000000 15 H 3.653460 3.748040 4.334364 3.496723 0.000000 16 H 4.172515 4.868226 4.418042 4.332344 1.824637 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): 4.9016426 2.7415492 2.0137716 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9514134229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680333084 A.U. after 10 cycles Convg = 0.2875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 6.75D-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 0.000039621 -0.000405047 -0.000198612 2 6 0.000090050 -0.000576190 0.000034587 3 6 -0.002452109 0.000951445 0.000138151 4 6 0.002452961 0.000955941 0.000120042 5 6 -0.000094491 -0.000586125 0.000033901 6 6 -0.000036466 -0.000396605 -0.000176798 7 1 -0.000000354 -0.000028552 -0.000028103 8 1 0.000206476 -0.000134236 -0.000172744 9 1 -0.000208108 -0.000137153 -0.000175714 10 1 0.000007175 -0.000051559 -0.000007972 11 1 -0.000001190 -0.000028613 -0.000022704 12 1 -0.000004463 -0.000055549 -0.000010400 13 1 -0.000211415 0.000064916 0.000021892 14 1 -0.000424975 0.000180531 0.000211877 15 1 0.000426418 0.000182932 0.000213441 16 1 0.000210868 0.000063865 0.000019156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452961 RMS 0.000573403 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.00902 # 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 -0.791225 1.158343 -0.219993 2 6 0 -1.398577 -0.051686 0.448813 3 6 0 -1.832671 -1.113178 -0.195295 4 6 0 1.832180 -1.113527 -0.196781 5 6 0 1.398425 -0.052677 0.448598 6 6 0 0.791864 1.158727 -0.218483 7 1 0 -1.144417 2.057674 0.271318 8 1 0 -1.437457 -0.029950 1.524135 9 1 0 1.436896 -0.032540 1.523968 10 1 0 1.133144 1.203729 -1.245430 11 1 0 1.143749 2.056928 0.275803 12 1 0 -1.130599 1.200534 -1.247689 13 1 0 -2.233437 -1.964901 0.320457 14 1 0 -1.795901 -1.179872 -1.267532 15 1 0 1.795838 -1.178785 -1.269130 16 1 0 2.232240 -1.966156 0.318021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510082 0.000000 3 C 2.499005 1.315324 0.000000 4 C 3.470474 3.461516 3.664851 0.000000 5 C 2.590010 2.797002 3.461104 1.315318 0.000000 6 C 1.583090 2.590061 3.471350 2.499173 1.510103 7 H 1.083940 2.132018 3.278066 4.374444 3.309237 8 H 2.207179 1.076244 2.070269 3.850483 3.033071 9 H 3.069874 3.032529 3.848858 2.070208 1.076246 10 H 2.181003 3.294865 3.907288 2.637800 2.125714 11 H 2.190295 3.307508 4.373852 3.278576 2.131936 12 H 1.083104 2.125555 2.636987 3.903505 3.293006 13 H 3.482343 2.091377 1.073334 4.185883 4.106512 14 H 2.752083 2.092011 1.074939 3.783369 3.797287 15 H 3.640845 3.798153 3.784640 1.074947 2.092044 16 H 4.381016 4.106719 4.185041 1.073334 2.091340 6 7 8 9 10 6 C 0.000000 7 H 2.190249 0.000000 8 H 3.069127 2.452264 0.000000 9 H 2.207106 3.549831 2.874354 0.000000 10 H 1.083105 2.866536 3.974977 3.047981 0.000000 11 H 1.083932 2.288170 3.546268 2.451475 1.744193 12 H 2.181027 1.744208 3.048157 3.974241 2.263747 13 H 4.381775 4.167671 2.413805 4.319004 4.881197 14 H 3.642262 3.643376 3.040429 4.422649 3.776420 15 H 2.752414 4.636026 4.424517 3.040414 2.473074 16 H 3.482444 5.253113 4.320913 2.413660 3.701427 11 12 13 14 15 11 H 0.000000 12 H 2.868292 0.000000 13 H 5.251903 3.700718 0.000000 14 H 4.636841 2.471711 1.824669 0.000000 15 H 3.644431 3.771691 4.402252 3.591739 0.000000 16 H 4.167950 4.877301 4.465678 4.399789 1.824678 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): 4.9360756 2.7057982 2.0006888 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7502447644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680711434 A.U. after 10 cycles Convg = 0.2831D-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 5.74D-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 0.000035454 -0.000382438 -0.000180285 2 6 0.000035065 -0.000558635 -0.000005500 3 6 -0.002239707 0.000909462 0.000154957 4 6 0.002241024 0.000915151 0.000134044 5 6 -0.000040550 -0.000571161 -0.000006490 6 6 -0.000031829 -0.000372838 -0.000154717 7 1 0.000000196 -0.000027611 -0.000024097 8 1 0.000174940 -0.000126726 -0.000172949 9 1 -0.000176859 -0.000130306 -0.000176918 10 1 0.000006714 -0.000044561 -0.000006590 11 1 -0.000002004 -0.000027774 -0.000017785 12 1 -0.000003560 -0.000049207 -0.000009511 13 1 -0.000197109 0.000062332 0.000021836 14 1 -0.000378544 0.000170152 0.000211491 15 1 0.000380242 0.000173106 0.000213879 16 1 0.000196528 0.000061056 0.000018634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241024 RMS 0.000528690 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 9.29973 # 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 -0.790845 1.154257 -0.221827 2 6 0 -1.397278 -0.054913 0.449302 3 6 0 -1.856885 -1.106134 -0.193992 4 6 0 1.856422 -1.106436 -0.195714 5 6 0 1.397049 -0.056033 0.449069 6 6 0 0.791530 1.154751 -0.220017 7 1 0 -1.144514 2.054036 0.268551 8 1 0 -1.415376 -0.040699 1.525284 9 1 0 1.414527 -0.043763 1.525087 10 1 0 1.133973 1.198472 -1.246626 11 1 0 1.143590 2.053207 0.273912 12 1 0 -1.131001 1.194615 -1.249332 13 1 0 -2.257826 -1.956845 0.323295 14 1 0 -1.842625 -1.164751 -1.267209 15 1 0 1.842810 -1.163298 -1.269044 16 1 0 2.256531 -1.958224 0.320445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510055 0.000000 3 C 2.499316 1.315345 0.000000 4 C 3.481298 3.479700 3.713307 0.000000 5 C 2.588781 2.794328 3.479127 1.315339 0.000000 6 C 1.582376 2.588852 3.482295 2.499511 1.510076 7 H 1.084046 2.131719 3.272322 4.382892 3.308251 8 H 2.206888 1.076228 2.070264 3.847374 3.011347 9 H 3.057879 3.010596 3.845257 2.070194 1.076230 10 H 2.181076 3.294598 3.919754 2.634189 2.125647 11 H 2.189956 3.306197 4.382147 3.272922 2.131622 12 H 1.083098 2.125460 2.633267 3.915309 3.292374 13 H 3.482548 2.091355 1.073336 4.233155 4.121531 14 H 2.752610 2.092006 1.074911 3.851552 3.830191 15 H 3.661129 3.831372 3.853148 1.074921 2.092045 16 H 4.389544 4.121835 4.232126 1.073336 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189904 0.000000 8 H 3.057059 2.457776 0.000000 9 H 2.206796 3.539539 2.829904 0.000000 10 H 1.083100 2.866924 3.964619 3.050287 0.000000 11 H 1.084036 2.288111 3.535347 2.456853 1.744333 12 H 2.181101 1.744349 3.050469 3.963672 2.264978 13 H 4.390420 4.162886 2.413734 4.311655 4.891317 14 H 3.662714 3.634076 3.040403 4.434250 3.800709 15 H 2.752999 4.651833 4.436696 3.040388 2.465951 16 H 3.482663 5.260041 4.314098 2.413565 3.698727 11 12 13 14 15 11 H 0.000000 12 H 2.869009 0.000000 13 H 5.258572 3.697917 0.000000 14 H 4.652719 2.464415 1.824694 0.000000 15 H 3.635317 3.795220 4.469953 3.685436 0.000000 16 H 4.163218 4.886713 4.514358 4.466914 1.824704 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): 4.9726076 2.6700613 1.9872434 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5468812835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681056968 A.U. after 10 cycles Convg = 0.2751D-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 5.86D-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 1.18D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031043 -0.000361827 -0.000163002 2 6 -0.000024259 -0.000535000 -0.000039715 3 6 -0.002034400 0.000863564 0.000167962 4 6 0.002036168 0.000870838 0.000143412 5 6 0.000017542 -0.000550887 -0.000041120 6 6 -0.000026779 -0.000350616 -0.000132433 7 1 0.000000672 -0.000026515 -0.000020924 8 1 0.000143632 -0.000117681 -0.000167740 9 1 -0.000145869 -0.000122122 -0.000173006 10 1 0.000006100 -0.000038170 -0.000005250 11 1 -0.000002832 -0.000026812 -0.000013392 12 1 -0.000002365 -0.000043706 -0.000008831 13 1 -0.000183485 0.000060152 0.000021892 14 1 -0.000332887 0.000158274 0.000205291 15 1 0.000334853 0.000161948 0.000208757 16 1 0.000182864 0.000058559 0.000018099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036168 RMS 0.000485205 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.59043 # 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 -0.790475 1.150002 -0.223643 2 6 0 -1.396506 -0.058200 0.449550 3 6 0 -1.881181 -1.098903 -0.192498 4 6 0 1.880760 -1.099141 -0.194526 5 6 0 1.396172 -0.059500 0.449289 6 6 0 0.791219 1.150641 -0.221433 7 1 0 -1.144553 2.050227 0.265856 8 1 0 -1.394855 -0.051512 1.525729 9 1 0 1.393614 -0.055222 1.525482 10 1 0 1.134818 1.193506 -1.247688 11 1 0 1.143290 2.049278 0.272389 12 1 0 -1.131277 1.188766 -1.250990 13 1 0 -2.282860 -1.948401 0.326213 14 1 0 -1.888479 -1.149428 -1.266164 15 1 0 1.889005 -1.147478 -1.268299 16 1 0 2.281437 -1.949945 0.322817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510038 0.000000 3 C 2.499636 1.315369 0.000000 4 C 3.492132 3.498408 3.761941 0.000000 5 C 2.587886 2.792678 3.497612 1.315362 0.000000 6 C 1.581696 2.587983 3.493280 2.499869 1.510058 7 H 1.084152 2.131358 3.266455 4.391240 3.307549 8 H 2.206629 1.076201 2.070228 3.845316 2.991424 9 H 3.046679 2.990386 3.842526 2.070146 1.076204 10 H 2.181127 3.294690 3.932532 2.630933 2.125572 11 H 2.189565 3.305059 4.390283 3.267172 2.131240 12 H 1.083094 2.125349 2.629865 3.927213 3.291978 13 H 3.482765 2.091338 1.073338 4.281137 4.137435 14 H 2.753151 2.092006 1.074879 3.918940 3.862596 15 H 3.680942 3.864209 3.920971 1.074892 2.092054 16 H 4.398288 4.137877 4.279861 1.073338 2.091285 6 7 8 9 10 6 C 0.000000 7 H 2.189502 0.000000 8 H 3.045762 2.463176 0.000000 9 H 2.206513 3.530137 2.788472 0.000000 10 H 1.083096 2.867110 3.954890 3.052338 0.000000 11 H 1.084141 2.287853 3.525104 2.462078 1.744435 12 H 2.181154 1.744452 3.052529 3.953654 2.266102 13 H 4.399311 4.157933 2.413623 4.305674 4.901965 14 H 3.682738 3.624680 3.040353 4.445526 3.824918 15 H 2.753619 4.667057 4.448761 3.040337 2.459558 16 H 3.482900 5.267070 4.308848 2.413422 3.696282 11 12 13 14 15 11 H 0.000000 12 H 2.869638 0.000000 13 H 5.265248 3.695339 0.000000 14 H 4.668028 2.457791 1.824708 0.000000 15 H 3.626163 3.818435 4.537445 3.777485 0.000000 16 H 4.158330 4.896427 4.564298 4.533639 1.824721 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): 5.0113160 2.6342294 1.9733917 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3390567817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681370506 A.U. after 10 cycles Convg = 0.2645D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+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 3.31D-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= 6.08D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026660 -0.000342144 -0.000147849 2 6 -0.000081302 -0.000506637 -0.000067292 3 6 -0.001834190 0.000814193 0.000177498 4 6 0.001836382 0.000823640 0.000148067 5 6 0.000073077 -0.000527003 -0.000069250 6 6 -0.000021494 -0.000328642 -0.000110446 7 1 0.000000996 -0.000025239 -0.000018634 8 1 0.000114281 -0.000107723 -0.000158601 9 1 -0.000116891 -0.000113319 -0.000165615 10 1 0.000005500 -0.000032312 -0.000003895 11 1 -0.000003635 -0.000025711 -0.000009429 12 1 -0.000000977 -0.000039080 -0.000008381 13 1 -0.000169770 0.000058198 0.000021975 14 1 -0.000289104 0.000145495 0.000194759 15 1 0.000291367 0.000150137 0.000199688 16 1 0.000169100 0.000056147 0.000017405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836382 RMS 0.000442770 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 9.88113 # 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 -0.790114 1.145553 -0.225464 2 6 0 -1.396321 -0.061516 0.449584 3 6 0 -1.905551 -1.091489 -0.190818 4 6 0 1.905190 -1.091638 -0.193259 5 6 0 1.395839 -0.063069 0.449283 6 6 0 0.790939 1.146388 -0.222704 7 1 0 -1.144549 2.046263 0.263117 8 1 0 -1.376045 -0.062278 1.525560 9 1 0 1.374260 -0.066894 1.525232 10 1 0 1.135700 1.188837 -1.248584 11 1 0 1.142822 2.045142 0.271269 12 1 0 -1.131376 1.182883 -1.252710 13 1 0 -2.308575 -1.939535 0.329228 14 1 0 -1.933329 -1.133981 -1.264463 15 1 0 1.934333 -1.131337 -1.266992 16 1 0 2.306982 -1.941306 0.325090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510030 0.000000 3 C 2.499951 1.315399 0.000000 4 C 3.502959 3.517723 3.810742 0.000000 5 C 2.587362 2.792160 3.516611 1.315391 0.000000 6 C 1.581056 2.587491 3.504307 2.500236 1.510051 7 H 1.084258 2.130936 3.260470 4.399501 3.307191 8 H 2.206413 1.076167 2.070170 3.844532 2.973502 9 H 3.036360 2.972064 3.840805 2.070072 1.076172 10 H 2.181148 3.295191 3.945626 2.628001 2.125487 11 H 2.189120 3.304096 4.398245 3.261346 2.130789 12 H 1.083092 2.125213 2.626733 3.939113 3.291807 13 H 3.482983 2.091327 1.073340 4.329866 4.154301 14 H 2.753677 2.092013 1.074845 3.985411 3.894502 15 H 3.700219 3.896717 3.988038 1.074862 2.092074 16 H 4.407245 4.154944 4.328254 1.073340 2.091262 6 7 8 9 10 6 C 0.000000 7 H 2.189044 0.000000 8 H 3.035312 2.468460 0.000000 9 H 2.206263 3.521756 2.750309 0.000000 10 H 1.083094 2.867047 3.945887 3.054149 0.000000 11 H 1.084246 2.287387 3.515560 2.467121 1.744494 12 H 2.181179 1.744515 3.054353 3.944251 2.267088 13 H 4.408462 4.152820 2.413486 4.301218 4.913169 14 H 3.702294 3.615194 3.040287 4.456593 3.848984 15 H 2.754254 4.681655 4.460924 3.040269 2.453846 16 H 3.483147 5.274240 4.305411 2.413240 3.694069 11 12 13 14 15 11 H 0.000000 12 H 2.870188 0.000000 13 H 5.271921 3.692942 0.000000 14 H 4.682735 2.451760 1.824714 0.000000 15 H 3.617009 3.841144 4.604712 3.867664 0.000000 16 H 4.153303 4.906354 4.615559 4.599858 1.824731 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): 5.0522408 2.5982877 1.9591382 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1256532104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681653016 A.U. after 10 cycles Convg = 0.2524D-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= 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 0.000022604 -0.000322573 -0.000135797 2 6 -0.000131162 -0.000474844 -0.000088168 3 6 -0.001638369 0.000761923 0.000184286 4 6 0.001640940 0.000774460 0.000148072 5 6 0.000121004 -0.000501404 -0.000090865 6 6 -0.000016129 -0.000305747 -0.000088780 7 1 0.000001107 -0.000023783 -0.000017277 8 1 0.000088030 -0.000097349 -0.000147049 9 1 -0.000091102 -0.000104547 -0.000156541 10 1 0.000005074 -0.000026828 -0.000002427 11 1 -0.000004416 -0.000024489 -0.000005712 12 1 0.000000551 -0.000035350 -0.000008191 13 1 -0.000155529 0.000056331 0.000022039 14 1 -0.000248024 0.000132304 0.000181492 15 1 0.000250627 0.000138296 0.000188513 16 1 0.000154796 0.000053599 0.000016407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640940 RMS 0.000401380 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.17184 # 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 -0.789757 1.140884 -0.227339 2 6 0 -1.396744 -0.064828 0.449436 3 6 0 -1.929966 -1.083902 -0.188945 4 6 0 1.929692 -1.083921 -0.191963 5 6 0 1.396048 -0.066750 0.449076 6 6 0 0.790698 1.141995 -0.223789 7 1 0 -1.144539 2.042166 0.260170 8 1 0 -1.358993 -0.072894 1.524872 9 1 0 1.356426 -0.078819 1.524414 10 1 0 1.136672 1.184517 -1.249258 11 1 0 1.142152 2.040792 0.270639 12 1 0 -1.131229 1.176824 -1.254564 13 1 0 -2.334949 -1.930226 0.332388 14 1 0 -1.977089 -1.118487 -1.262165 15 1 0 1.978776 -1.114842 -1.265229 16 1 0 2.333114 -1.932320 0.327204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510032 0.000000 3 C 2.500244 1.315434 0.000000 4 C 3.513745 3.537671 3.859659 0.000000 5 C 2.587210 2.792792 3.536105 1.315425 0.000000 6 C 1.580459 2.587383 3.515372 2.500605 1.510054 7 H 1.084364 2.130458 3.254366 4.407691 3.307234 8 H 2.206248 1.076129 2.070100 3.845146 2.957639 9 H 3.026948 2.955625 3.840073 2.069979 1.076135 10 H 2.181136 3.296152 3.959073 2.625369 2.125390 11 H 2.188627 3.303270 4.406000 3.255464 2.130267 12 H 1.083091 2.125044 2.623815 3.950864 3.291808 13 H 3.483192 2.091325 1.073343 4.379308 4.172110 14 H 2.754156 2.092027 1.074811 4.050860 3.925882 15 H 3.718909 3.928962 4.054332 1.074833 2.092107 16 H 4.416381 4.173045 4.377222 1.073342 2.091243 6 7 8 9 10 6 C 0.000000 7 H 2.188530 0.000000 8 H 3.025714 2.473650 0.000000 9 H 2.206049 3.514501 2.715426 0.000000 10 H 1.083095 2.866681 3.937668 3.055743 0.000000 11 H 1.084350 2.286716 3.506636 2.471966 1.744513 12 H 2.181172 1.744537 3.055967 3.935453 2.267921 13 H 4.417867 4.147553 2.413336 4.298242 4.924975 14 H 3.721377 3.605602 3.040211 4.467466 3.872919 15 H 2.754894 4.695598 4.473368 3.040193 2.448764 16 H 3.483397 5.281582 4.303897 2.413027 3.692069 11 12 13 14 15 11 H 0.000000 12 H 2.870705 0.000000 13 H 5.278545 3.690680 0.000000 14 H 4.696829 2.446220 1.824714 0.000000 15 H 3.607888 3.863157 4.671772 3.955868 0.000000 16 H 4.148157 4.916344 4.668067 4.665433 1.824737 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): 5.0953912 2.5622985 1.9445268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9065935806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681905611 A.U. after 10 cycles Convg = 0.2415D-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= 5.93D-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 0.000019173 -0.000302691 -0.000127859 2 6 -0.000171073 -0.000440548 -0.000102847 3 6 -0.001447085 0.000707303 0.000189430 4 6 0.001449967 0.000724418 0.000143416 5 6 0.000158307 -0.000476067 -0.000106570 6 6 -0.000010757 -0.000280915 -0.000066845 7 1 0.000000956 -0.000022175 -0.000016970 8 1 0.000065387 -0.000086847 -0.000134322 9 1 -0.000069053 -0.000096363 -0.000147531 10 1 0.000004971 -0.000021470 -0.000000668 11 1 -0.000005233 -0.000023209 -0.000001964 12 1 0.000002246 -0.000032563 -0.000008301 13 1 -0.000140627 0.000054469 0.000022115 14 1 -0.000210102 0.000119008 0.000166872 15 1 0.000213105 0.000126964 0.000177073 16 1 0.000139820 0.000050685 0.000014969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449967 RMS 0.000361134 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.46254 # 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 -0.789391 1.135968 -0.229350 2 6 0 -1.397764 -0.068093 0.449137 3 6 0 -1.954380 -1.076154 -0.186842 4 6 0 1.954236 -1.075978 -0.190701 5 6 0 1.396749 -0.070574 0.448687 6 6 0 0.790506 1.137491 -0.224620 7 1 0 -1.144591 2.037972 0.256755 8 1 0 -1.343680 -0.083227 1.523757 9 1 0 1.339948 -0.091121 1.523087 10 1 0 1.137844 1.180679 -1.249604 11 1 0 1.141221 2.036212 0.270696 12 1 0 -1.130728 1.170386 -1.256674 13 1 0 -2.361918 -1.920454 0.335787 14 1 0 -2.019689 -1.103043 -1.259296 15 1 0 2.022395 -1.097894 -1.263122 16 1 0 2.359724 -1.923030 0.329061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500498 1.315476 0.000000 4 C 3.524442 3.558248 3.908618 0.000000 5 C 2.587409 2.794514 3.556003 1.315464 0.000000 6 C 1.579905 2.587645 3.526479 2.500972 1.510064 7 H 1.084470 2.129934 3.248125 4.415838 3.307750 8 H 2.206141 1.076087 2.070026 3.847229 2.943788 9 H 3.018422 2.940913 3.840150 2.069870 1.076097 10 H 2.181089 3.297644 3.972985 2.623028 2.125290 11 H 2.188093 3.302482 4.413492 3.249555 2.129677 12 H 1.083093 2.124836 2.621047 3.962254 3.291865 13 H 3.483380 2.091335 1.073345 4.429393 4.190750 14 H 2.754559 2.092046 1.074777 4.115181 3.956672 15 H 3.736973 3.961037 4.119902 1.074809 2.092155 16 H 4.425631 4.192127 4.426607 1.073345 2.091225 6 7 8 9 10 6 C 0.000000 7 H 2.187964 0.000000 8 H 3.016907 2.478793 0.000000 9 H 2.205868 3.508499 2.683640 0.000000 10 H 1.083098 2.865933 3.930261 3.057146 0.000000 11 H 1.084453 2.285855 3.498131 2.476595 1.744494 12 H 2.181136 1.744524 3.057400 3.927176 2.268606 13 H 4.427512 4.142133 2.413190 4.296506 4.937492 14 H 3.740019 3.595856 3.040131 4.478037 3.896857 15 H 2.755537 4.708873 4.486280 3.040114 2.444281 16 H 3.483647 5.289138 4.304344 2.412785 3.690282 11 12 13 14 15 11 H 0.000000 12 H 2.871283 0.000000 13 H 5.285020 3.688503 0.000000 14 H 4.710325 2.441053 1.824711 0.000000 15 H 3.598846 3.884240 4.738704 4.042090 0.000000 16 H 4.142916 4.926158 4.721648 4.730171 1.824743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1407531 2.5263779 1.9296277 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6826201440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682129507 A.U. after 10 cycles Convg = 0.2399D-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 9.31D-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= 5.85D-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 0.000016686 -0.000282603 -0.000125443 2 6 -0.000200394 -0.000403862 -0.000112141 3 6 -0.001260979 0.000650564 0.000194489 4 6 0.001264052 0.000674804 0.000133687 5 6 0.000183921 -0.000453031 -0.000117367 6 6 -0.000005299 -0.000253195 -0.000043196 7 1 0.000000502 -0.000020497 -0.000018017 8 1 0.000046299 -0.000076219 -0.000121050 9 1 -0.000050754 -0.000089249 -0.000140191 10 1 0.000005342 -0.000015868 0.000001721 11 1 -0.000006242 -0.000022019 0.000002215 12 1 0.000004268 -0.000030882 -0.000008769 13 1 -0.000125158 0.000052639 0.000022343 14 1 -0.000175428 0.000105654 0.000151715 15 1 0.000178905 0.000116604 0.000167066 16 1 0.000124277 0.000047160 0.000012937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264052 RMS 0.000322212 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 10.75324 # 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 -0.788993 1.130762 -0.231652 2 6 0 -1.399367 -0.071243 0.448717 3 6 0 -1.978727 -1.068275 -0.184424 4 6 0 1.978785 -1.067791 -0.189578 5 6 0 1.397849 -0.074609 0.448125 6 6 0 0.790384 1.132931 -0.225061 7 1 0 -1.144828 2.033736 0.252422 8 1 0 -1.330099 -0.093049 1.522306 9 1 0 1.324540 -0.104057 1.521280 10 1 0 1.139422 1.177619 -1.249409 11 1 0 1.139916 2.031362 0.271838 12 1 0 -1.129669 1.163224 -1.259263 13 1 0 -2.389404 -1.910184 0.339609 14 1 0 -2.061028 -1.087827 -1.255834 15 1 0 2.065329 -1.080301 -1.260806 16 1 0 2.386642 -1.913520 0.330488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510057 0.000000 3 C 2.500692 1.315523 0.000000 4 C 3.534969 3.579447 3.957516 0.000000 5 C 2.587913 2.797218 3.576138 1.315509 0.000000 6 C 1.579393 2.588247 3.537646 2.501346 1.510081 7 H 1.084577 2.129379 3.241711 4.424002 3.308870 8 H 2.206100 1.076042 2.069955 3.850894 2.931877 9 H 3.010743 2.927650 3.840666 2.069748 1.076059 10 H 2.181012 3.299809 3.987617 2.621000 2.125202 11 H 2.187527 3.301544 4.420618 3.243665 2.129019 12 H 1.083097 2.124580 2.618352 3.972927 3.291771 13 H 3.483533 2.091359 1.073348 4.480038 4.210036 14 H 2.754842 2.092065 1.074744 4.178205 3.986718 15 H 3.754346 3.993093 4.184870 1.074791 2.092222 16 H 4.434897 4.212105 4.476162 1.073347 2.091207 6 7 8 9 10 6 C 0.000000 7 H 2.187347 0.000000 8 H 3.008782 2.483978 0.000000 9 H 2.205713 3.503989 2.654662 0.000000 10 H 1.083104 2.864652 3.923715 3.058379 0.000000 11 H 1.084556 2.284828 3.489666 2.480969 1.744440 12 H 2.181077 1.744480 3.058680 3.919256 2.269158 13 H 4.437393 4.136553 2.413064 4.295558 4.950972 14 H 3.758298 3.585863 3.040050 4.488010 3.921118 15 H 2.756201 4.721461 4.499923 3.040037 2.440418 16 H 3.483897 5.297000 4.306821 2.412510 3.688737 11 12 13 14 15 11 H 0.000000 12 H 2.872099 0.000000 13 H 5.291170 3.686348 0.000000 14 H 4.723258 2.436118 1.824703 0.000000 15 H 3.589964 3.904027 4.805693 4.126367 0.000000 16 H 4.137616 4.935394 4.776056 4.793742 1.824750 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): 5.1882856 2.4906794 1.9145287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4550542601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682326023 A.U. after 10 cycles Convg = 0.2662D-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 1.64D-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= 5.77D-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 0.000015553 -0.000263067 -0.000131139 2 6 -0.000220175 -0.000363411 -0.000116809 3 6 -0.001081004 0.000591157 0.000201774 4 6 0.001084007 0.000627155 0.000117478 5 6 0.000198146 -0.000434666 -0.000124393 6 6 0.000000575 -0.000221341 -0.000015015 7 1 -0.000000265 -0.000018996 -0.000021164 8 1 0.000030345 -0.000065053 -0.000106940 9 1 -0.000035860 -0.000083716 -0.000136190 10 1 0.000006346 -0.000009444 0.000005502 11 1 -0.000007798 -0.000021298 0.000007404 12 1 0.000007037 -0.000030739 -0.000009599 13 1 -0.000109328 0.000051082 0.000022989 14 1 -0.000143843 0.000091921 0.000135902 15 1 0.000147847 0.000107690 0.000160180 16 1 0.000108417 0.000042726 0.000010020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084007 RMS 0.000284905 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 11.04393 # 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 -0.788515 1.125183 -0.234542 2 6 0 -1.401561 -0.074131 0.448216 3 6 0 -2.002888 -1.060328 -0.181512 4 6 0 2.003280 -1.059329 -0.188790 5 6 0 1.399203 -0.078990 0.447384 6 6 0 0.790372 1.128433 -0.224829 7 1 0 -1.145492 2.029565 0.246296 8 1 0 -1.318381 -0.101876 1.520632 9 1 0 1.309768 -0.118122 1.518970 10 1 0 1.141820 1.175972 -1.248236 11 1 0 1.137996 2.026154 0.274908 12 1 0 -1.127643 1.154687 -1.262761 13 1 0 -2.417324 -1.899338 0.344217 14 1 0 -2.100833 -1.073219 -1.251671 15 1 0 2.107798 -1.061700 -1.258476 16 1 0 2.413605 -1.903956 0.331128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510079 0.000000 3 C 2.500794 1.315574 0.000000 4 C 3.545180 3.601296 4.006174 0.000000 5 C 2.588661 2.800769 3.596214 1.315558 0.000000 6 C 1.578920 2.589154 3.548922 2.501749 1.510105 7 H 1.084687 2.128822 3.235056 4.432306 3.310878 8 H 2.206143 1.075995 2.069897 3.856459 2.921925 9 H 3.003898 2.915435 3.840975 2.069607 1.076023 10 H 2.180905 3.302953 4.003514 2.619372 2.125159 11 H 2.186946 3.300089 4.427171 3.237891 2.128288 12 H 1.083103 2.124257 2.615615 3.982205 3.291126 13 H 3.483634 2.091403 1.073352 4.531164 4.229679 14 H 2.754941 2.092074 1.074709 4.239534 4.015661 15 H 3.770878 4.025381 4.249422 1.074782 2.092316 16 H 4.444012 4.232903 4.525475 1.073348 2.091179 6 7 8 9 10 6 C 0.000000 7 H 2.186679 0.000000 8 H 3.001188 2.489350 0.000000 9 H 2.205563 3.501509 2.628200 0.000000 10 H 1.083115 2.862524 3.918177 3.059463 0.000000 11 H 1.084658 2.283670 3.480536 2.484978 1.744360 12 H 2.181003 1.744415 3.059838 3.911400 2.269610 13 H 4.447530 4.130790 2.412986 4.294647 4.965978 14 H 3.776340 3.575451 3.039968 4.496762 3.946349 15 H 2.756940 4.733303 4.514799 3.039967 2.437292 16 H 3.484159 5.305371 4.311628 2.412183 3.687517 11 12 13 14 15 11 H 0.000000 12 H 2.873500 0.000000 13 H 5.296659 3.684117 0.000000 14 H 4.735670 2.431211 1.824690 0.000000 15 H 3.581428 3.921794 4.873088 4.208652 0.000000 16 H 4.132325 4.943301 4.830949 4.855464 1.824762 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): 5.2378684 2.4554100 1.8993424 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2257691905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682496711 A.U. after 10 cycles Convg = 0.3459D-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 3.50D-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 0.000016447 -0.000245643 -0.000150482 2 6 -0.000232484 -0.000314920 -0.000117107 3 6 -0.000908698 0.000526854 0.000215161 4 6 0.000910998 0.000583588 0.000091163 5 6 0.000201621 -0.000424414 -0.000128688 6 6 0.000007681 -0.000182825 0.000023118 7 1 -0.000001158 -0.000018552 -0.000028267 8 1 0.000016968 -0.000052242 -0.000090315 9 1 -0.000023902 -0.000080529 -0.000138006 10 1 0.000008076 -0.000001194 0.000012708 11 1 -0.000010826 -0.000022214 0.000014411 12 1 0.000011605 -0.000033161 -0.000010325 13 1 -0.000093329 0.000050494 0.000024477 14 1 -0.000115153 0.000076887 0.000117895 15 1 0.000119611 0.000100923 0.000158722 16 1 0.000092544 0.000036948 0.000005534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910998 RMS 0.000249806 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 11.33457 # 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 -0.787850 1.119064 -0.238635 2 6 0 -1.404433 -0.076430 0.447696 3 6 0 -2.026555 -1.052483 -0.177728 4 6 0 2.027541 -1.050561 -0.188750 5 6 0 1.400563 -0.083986 0.446429 6 6 0 0.790549 1.124259 -0.223299 7 1 0 -1.147073 2.025693 0.236539 8 1 0 -1.309066 -0.108586 1.518921 9 1 0 1.294967 -0.134288 1.516048 10 1 0 1.145895 1.177130 -1.245123 11 1 0 1.134934 2.020402 0.281720 12 1 0 -1.123757 1.143427 -1.268062 13 1 0 -2.445528 -1.887763 0.350351 14 1 0 -2.138298 -1.060137 -1.246541 15 1 0 2.150042 -1.041415 -1.256497 16 1 0 2.440078 -1.894705 0.330205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510109 0.000000 3 C 2.500743 1.315626 0.000000 4 C 3.554742 3.623871 4.054112 0.000000 5 C 2.589555 2.805006 3.615619 1.315607 0.000000 6 C 1.578483 2.590335 3.560388 2.502237 1.510135 7 H 1.084807 2.128319 3.228045 4.440989 3.314399 8 H 2.206307 1.075942 2.069867 3.864764 2.914264 9 H 2.997988 2.903702 3.839853 2.069434 1.075996 10 H 2.180771 3.307752 4.021810 2.618365 2.125233 11 H 2.186385 3.297368 4.432689 3.232476 2.127471 12 H 1.083120 2.123831 2.612641 3.988631 3.289105 13 H 3.483649 2.091479 1.073358 4.582564 4.249149 14 H 2.754723 2.092051 1.074666 4.298050 4.042593 15 H 3.786149 4.058295 4.313679 1.074791 2.092450 16 H 4.452629 4.254433 4.573637 1.073350 2.091125 6 7 8 9 10 6 C 0.000000 7 H 2.185958 0.000000 8 H 2.993931 2.495173 0.000000 9 H 2.205381 3.502316 2.604162 0.000000 10 H 1.083139 2.858860 3.914057 3.060409 0.000000 11 H 1.084765 2.282460 3.469351 2.488346 1.744269 12 H 2.180932 1.744352 3.060907 3.903082 2.270018 13 H 4.457976 4.124812 2.413001 4.292416 4.983717 14 H 3.794306 3.564323 3.039877 4.502933 3.973826 15 H 2.757873 4.744183 4.531947 3.039908 2.435238 16 H 3.484460 5.314691 4.319647 2.411757 3.686834 11 12 13 14 15 11 H 0.000000 12 H 2.876212 0.000000 13 H 5.300771 3.681637 0.000000 14 H 4.747562 2.425994 1.824669 0.000000 15 H 3.573692 3.935914 4.941410 4.288393 0.000000 16 H 4.127204 4.948295 4.885653 4.913671 1.824788 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): 5.2890430 2.4209792 1.8842768 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9980922619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682643977 A.U. after 10 cycles Convg = 0.4690D-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 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 3.44D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 1.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020585 -0.000232455 -0.000196272 2 6 -0.000239552 -0.000247474 -0.000111807 3 6 -0.000747864 0.000451508 0.000241714 4 6 0.000748050 0.000547194 0.000045921 5 6 0.000193521 -0.000427826 -0.000130720 6 6 0.000017993 -0.000130996 0.000081869 7 1 -0.000000868 -0.000022767 -0.000044351 8 1 0.000005751 -0.000035183 -0.000067526 9 1 -0.000014578 -0.000081037 -0.000150702 10 1 0.000009905 0.000010714 0.000029814 11 1 -0.000018162 -0.000028975 0.000023770 12 1 0.000020953 -0.000040556 -0.000007816 13 1 -0.000077199 0.000052664 0.000027324 14 1 -0.000089487 0.000058411 0.000094050 15 1 0.000093989 0.000097566 0.000167073 16 1 0.000076964 0.000029211 -0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748050 RMS 0.000218620 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 11.62496 # 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 -0.786777 1.112147 -0.245128 2 6 0 -1.408180 -0.077385 0.447286 3 6 0 -2.048726 -1.045231 -0.172362 4 6 0 2.050833 -1.041575 -0.190311 5 6 0 1.401457 -0.090061 0.445180 6 6 0 0.791070 1.121011 -0.219176 7 1 0 -1.150513 2.022639 0.219464 8 1 0 -1.303636 -0.110642 1.517564 9 1 0 1.279176 -0.154261 1.512264 10 1 0 1.153328 1.183999 -1.238065 11 1 0 1.129624 2.013775 0.295954 12 1 0 -1.116166 1.126816 -1.276896 13 1 0 -2.473355 -1.875300 0.359428 14 1 0 -2.171025 -1.050777 -1.239973 15 1 0 2.191793 -1.018422 -1.255602 16 1 0 2.464627 -1.886671 0.326097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510154 0.000000 3 C 2.500418 1.315670 0.000000 4 C 3.562801 3.647049 4.099600 0.000000 5 C 2.590405 2.809667 3.632832 1.315643 0.000000 6 C 1.578086 2.591723 3.572008 2.502921 1.510177 7 H 1.084963 2.128003 3.220580 4.450386 3.320692 8 H 2.206681 1.075887 2.069895 3.877621 2.909976 9 H 2.993389 2.891708 3.834935 2.069189 1.075985 10 H 2.180618 3.315542 4.044544 2.618488 2.125585 11 H 2.185931 3.291854 4.436073 3.228040 2.126566 12 H 1.083170 2.123246 2.609109 3.989043 3.284015 13 H 3.483514 2.091605 1.073371 4.633098 4.267154 14 H 2.753925 2.091953 1.074607 4.350398 4.065138 15 H 3.798981 4.092088 4.376771 1.074826 2.092641 16 H 4.459914 4.276311 4.618099 1.073355 2.091009 6 7 8 9 10 6 C 0.000000 7 H 2.185196 0.000000 8 H 2.986810 2.501879 0.000000 9 H 2.205096 3.509075 2.583186 0.000000 10 H 1.083205 2.852260 3.912322 3.061223 0.000000 11 H 1.084898 2.281437 3.453438 2.490412 1.744220 12 H 2.180907 1.744354 3.061937 3.893357 2.270546 13 H 4.468684 4.118668 2.413201 4.286315 5.006408 14 H 3.812178 3.552082 3.039775 4.503603 4.005690 15 H 2.759235 4.753407 4.553300 3.039857 2.435031 16 H 3.484862 5.325721 4.332861 2.411127 3.687156 11 12 13 14 15 11 H 0.000000 12 H 2.881687 0.000000 13 H 5.301923 3.678617 0.000000 14 H 4.758659 2.419919 1.824643 0.000000 15 H 3.567877 3.942726 5.010606 4.362966 0.000000 16 H 4.122695 4.946996 4.938108 4.963926 1.824847 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): 5.3398965 2.3886446 1.8699459 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7812147850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682773579 A.U. after 10 cycles Convg = 0.5150D-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 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.35D-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= 5.49D-15 1.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029843 -0.000222774 -0.000297318 2 6 -0.000242493 -0.000135807 -0.000095422 3 6 -0.000610297 0.000351163 0.000292509 4 6 0.000607357 0.000519327 -0.000038147 5 6 0.000166850 -0.000449826 -0.000128402 6 6 0.000036333 -0.000047596 0.000180059 7 1 0.000007131 -0.000046054 -0.000083342 8 1 -0.000003530 -0.000008084 -0.000035621 9 1 -0.000008699 -0.000086856 -0.000183377 10 1 0.000007175 0.000028864 0.000078368 11 1 -0.000039032 -0.000057098 0.000031853 12 1 0.000044104 -0.000058047 0.000013270 13 1 -0.000060833 0.000061709 0.000031145 14 1 -0.000067685 0.000032063 0.000061004 15 1 0.000072063 0.000099275 0.000191977 16 1 0.000061711 0.000019742 -0.000018556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610297 RMS 0.000197569 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28940 NET REACTION COORDINATE UP TO THIS POINT = 11.91436 # 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 -0.784984 1.104424 -0.255286 2 6 0 -1.412894 -0.075848 0.447188 3 6 0 -2.066846 -1.039647 -0.164776 4 6 0 2.070926 -1.032981 -0.194550 5 6 0 1.401189 -0.097498 0.443573 6 6 0 0.792045 1.119656 -0.210880 7 1 0 -1.156725 2.021176 0.190855 8 1 0 -1.304481 -0.104269 1.517202 9 1 0 1.261934 -0.179239 1.507372 10 1 0 1.165859 1.200144 -1.224524 11 1 0 1.120656 2.006046 0.321821 12 1 0 -1.102620 1.102091 -1.290980 13 1 0 -2.498455 -1.862361 0.372844 14 1 0 -2.193945 -1.048795 -1.231752 15 1 0 2.230474 -0.992592 -1.256752 16 1 0 2.484030 -1.881526 0.316769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.499681 1.315698 0.000000 4 C 3.567689 3.669460 4.137885 0.000000 5 C 2.590824 2.814168 3.644859 1.315628 0.000000 6 C 1.577727 2.593075 3.583011 2.503926 1.510241 7 H 1.085204 2.128106 3.213009 4.460285 3.331001 8 H 2.207381 1.075867 2.070068 3.896918 2.910905 9 H 2.990757 2.879129 3.823239 2.068787 1.075984 10 H 2.180452 3.327573 4.073096 2.620466 2.126453 11 H 2.185735 3.281596 4.435447 3.225730 2.125657 12 H 1.083310 2.122508 2.604824 3.978955 3.273644 13 H 3.483152 2.091793 1.073396 4.678574 4.281001 14 H 2.752274 2.091772 1.074558 4.389210 4.078807 15 H 3.807020 4.125284 4.434139 1.074877 2.092848 16 H 4.464258 4.296918 4.653077 1.073374 2.090785 6 7 8 9 10 6 C 0.000000 7 H 2.184453 0.000000 8 H 2.979879 2.509690 0.000000 9 H 2.204612 3.524905 2.567528 0.000000 10 H 1.083369 2.841089 3.914222 3.061893 0.000000 11 H 1.085101 2.281194 3.429818 2.490173 1.744335 12 H 2.180981 1.744557 3.062995 3.881198 2.271569 13 H 4.478900 4.112811 2.413714 4.273240 5.035645 14 H 3.828902 3.538977 3.039741 4.494666 4.043027 15 H 2.761253 4.759357 4.580376 3.039736 2.437732 16 H 3.485444 5.338730 4.353446 2.410152 3.689153 11 12 13 14 15 11 H 0.000000 12 H 2.891577 0.000000 13 H 5.297654 3.674866 0.000000 14 H 4.767832 2.412636 1.824649 0.000000 15 H 3.565869 3.936799 5.076894 4.424847 0.000000 16 H 4.119713 4.934662 4.982838 4.997480 1.824956 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): 5.3847711 2.3617030 1.8579659 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5992777269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682901553 A.U. after 10 cycles Convg = 0.7118D-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= 1.71D+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= 4.01D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 1.08D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047004 -0.000207712 -0.000490661 2 6 -0.000246353 0.000044931 -0.000058550 3 6 -0.000516447 0.000219548 0.000372650 4 6 0.000524218 0.000487288 -0.000184214 5 6 0.000103217 -0.000477622 -0.000115924 6 6 0.000068987 0.000093512 0.000334650 7 1 0.000038256 -0.000118666 -0.000166633 8 1 -0.000013922 0.000035116 -0.000014919 9 1 -0.000011349 -0.000096779 -0.000231888 10 1 -0.000012044 0.000052663 0.000197252 11 1 -0.000090064 -0.000137017 0.000024502 12 1 0.000096758 -0.000090604 0.000088665 13 1 -0.000046038 0.000080950 0.000032700 14 1 -0.000048229 -0.000005161 0.000039447 15 1 0.000060596 0.000105114 0.000223874 16 1 0.000045410 0.000014441 -0.000050953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524218 RMS 0.000204952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28787 NET REACTION COORDINATE UP TO THIS POINT = 12.20223 # 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 -0.782387 1.096504 -0.268313 2 6 0 -1.418131 -0.071642 0.447435 3 6 0 -2.079030 -1.036378 -0.155639 4 6 0 2.085837 -1.025605 -0.201229 5 6 0 1.399621 -0.105598 0.441703 6 6 0 0.793195 1.120338 -0.198891 7 1 0 -1.164692 2.021180 0.152481 8 1 0 -1.311725 -0.089148 1.517950 9 1 0 1.244477 -0.207038 1.501562 10 1 0 1.182153 1.224391 -1.204882 11 1 0 1.108123 1.997486 0.357303 12 1 0 -1.083641 1.070927 -1.308767 13 1 0 -2.518361 -1.850045 0.389485 14 1 0 -2.204507 -1.055113 -1.222697 15 1 0 2.262580 -0.966225 -1.259824 16 1 0 2.496231 -1.879930 0.302665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510308 0.000000 3 C 2.498632 1.315751 0.000000 4 C 3.568551 3.688983 4.165130 0.000000 5 C 2.590431 2.817962 3.650230 1.315548 0.000000 6 C 1.577291 2.593939 3.592071 2.505195 1.510309 7 H 1.085472 2.128646 3.206183 4.469222 3.344030 8 H 2.208326 1.075933 2.070483 3.921218 2.917186 9 H 2.989959 2.866879 3.805235 2.068197 1.075947 10 H 2.180122 3.342354 4.104547 2.624204 2.127770 11 H 2.185678 3.266706 4.430054 3.225983 2.124867 12 H 1.083491 2.121696 2.600238 3.958242 3.258059 13 H 3.482594 2.092029 1.073418 4.714582 4.289103 14 H 2.750042 2.091636 1.074574 4.410365 4.081856 15 H 3.809169 4.154833 4.480370 1.074889 2.092981 16 H 4.464808 4.314289 4.674894 1.073408 2.090488 6 7 8 9 10 6 C 0.000000 7 H 2.183644 0.000000 8 H 2.973397 2.517858 0.000000 9 H 2.203888 3.548108 2.558971 0.000000 10 H 1.083574 2.825772 3.919008 3.062305 0.000000 11 H 1.085320 2.282148 3.399530 2.487538 1.744585 12 H 2.181005 1.744934 3.064005 3.866688 2.273360 13 H 4.487290 4.107916 2.414573 4.253838 5.068331 14 H 3.842784 3.526458 3.039950 4.476193 4.082392 15 H 2.763769 4.760818 4.610959 3.039433 2.443183 16 H 3.486187 5.351969 4.379994 2.408903 3.692738 11 12 13 14 15 11 H 0.000000 12 H 2.904846 0.000000 13 H 5.287336 3.670771 0.000000 14 H 4.773707 2.404952 1.824706 0.000000 15 H 3.568116 3.917854 5.134078 4.468125 0.000000 16 H 4.118760 4.911187 5.015433 5.010388 1.825054 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): 5.4186132 2.3427149 1.8497027 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4757582733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683055791 A.U. after 10 cycles Convg = 0.9412D-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 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 3.11D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 1.03D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081905 -0.000210367 -0.000747157 2 6 -0.000279476 0.000242567 -0.000015134 3 6 -0.000452905 0.000110619 0.000476749 4 6 0.000513069 0.000451228 -0.000365432 5 6 0.000008344 -0.000504123 -0.000104880 6 6 0.000103707 0.000250807 0.000542108 7 1 0.000080204 -0.000212997 -0.000271251 8 1 -0.000034101 0.000084258 -0.000041355 9 1 -0.000027177 -0.000110473 -0.000254574 10 1 -0.000036187 0.000078763 0.000344468 11 1 -0.000155048 -0.000238810 0.000013398 12 1 0.000164824 -0.000131661 0.000188023 13 1 -0.000039439 0.000100305 0.000035231 14 1 -0.000022807 -0.000042460 0.000071021 15 1 0.000067109 0.000113778 0.000221679 16 1 0.000027979 0.000018565 -0.000092893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747157 RMS 0.000250878 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28895 NET REACTION COORDINATE UP TO THIS POINT = 12.49119 # 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 -0.779125 1.088698 -0.282455 2 6 0 -1.423487 -0.065753 0.447790 3 6 0 -2.086785 -1.034725 -0.145974 4 6 0 2.096675 -1.019304 -0.209178 5 6 0 1.397318 -0.113612 0.439712 6 6 0 0.794141 1.122124 -0.185031 7 1 0 -1.172577 2.021574 0.109465 8 1 0 -1.322869 -0.068721 1.519106 9 1 0 1.227809 -0.235078 1.495187 10 1 0 1.199469 1.252346 -1.181611 11 1 0 1.093180 1.988272 0.396841 12 1 0 -1.061535 1.036984 -1.327332 13 1 0 -2.534015 -1.838546 0.407286 14 1 0 -2.206489 -1.066700 -1.213423 15 1 0 2.288802 -0.940819 -1.263822 16 1 0 2.503258 -1.880567 0.285979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510369 0.000000 3 C 2.497503 1.315837 0.000000 4 C 3.566408 3.705726 4.183966 0.000000 5 C 2.589204 2.821223 3.651089 1.315461 0.000000 6 C 1.576634 2.594107 3.599063 2.506570 1.510354 7 H 1.085663 2.129402 3.200311 4.476212 3.357446 8 H 2.209275 1.076035 2.071044 3.947639 2.926862 9 H 2.990013 2.855711 3.784095 2.067559 1.075878 10 H 2.179472 3.357414 4.135541 2.628877 2.129243 11 H 2.185452 3.248880 4.421010 3.227967 2.124206 12 H 1.083604 2.120871 2.595904 3.931015 3.239178 13 H 3.481973 2.092298 1.073425 4.742834 4.293231 14 H 2.747692 2.091559 1.074616 4.419047 4.077825 15 H 3.807125 4.180484 4.517097 1.074870 2.093095 16 H 4.462476 4.328864 4.687273 1.073436 2.090184 6 7 8 9 10 6 C 0.000000 7 H 2.182594 0.000000 8 H 2.967141 2.525670 0.000000 9 H 2.202998 3.574151 2.556209 0.000000 10 H 1.083706 2.808058 3.924446 3.062430 0.000000 11 H 1.085454 2.284151 3.365707 2.483500 1.744819 12 H 2.180742 1.745318 3.064814 3.850436 2.275908 13 H 4.493666 4.103991 2.415637 4.231544 5.100697 14 H 3.853871 3.515174 3.040306 4.452254 4.120623 15 H 2.766503 4.758449 4.642134 3.039064 2.450179 16 H 3.486988 5.363732 4.409380 2.407611 3.697138 11 12 13 14 15 11 H 0.000000 12 H 2.918992 0.000000 13 H 5.272683 3.666847 0.000000 14 H 4.776360 2.397787 1.824751 0.000000 15 H 3.573078 3.891080 5.182478 4.497336 0.000000 16 H 4.119287 4.880843 5.038909 5.009222 1.825103 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): 5.4439870 2.3297362 1.8444017 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4030282316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683258605 A.U. after 10 cycles Convg = 0.9522D-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= 1.69D+01 2.04D+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= 3.93D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-10 3.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 9.57D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.92 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 0.000142377 -0.000268912 -0.001001443 2 6 -0.000349922 0.000408826 0.000008296 3 6 -0.000396386 0.000054865 0.000604737 4 6 0.000530921 0.000450709 -0.000538646 5 6 -0.000077434 -0.000559766 -0.000113679 6 6 0.000119226 0.000358129 0.000785964 7 1 0.000102955 -0.000267771 -0.000354616 8 1 -0.000061831 0.000128380 -0.000082430 9 1 -0.000047082 -0.000131777 -0.000251766 10 1 -0.000040840 0.000107967 0.000440538 11 1 -0.000201500 -0.000300581 0.000029110 12 1 0.000217991 -0.000172702 0.000237915 13 1 -0.000041556 0.000113809 0.000046789 14 1 0.000006650 -0.000073076 0.000123997 15 1 0.000082011 0.000129024 0.000194996 16 1 0.000014420 0.000022877 -0.000129761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001443 RMS 0.000312465 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 12.78135 # 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 -0.775334 1.080945 -0.296846 2 6 0 -1.428893 -0.058935 0.448066 3 6 0 -2.092035 -1.033900 -0.136185 4 6 0 2.105147 -1.013578 -0.217690 5 6 0 1.394728 -0.121351 0.437659 6 6 0 0.794739 1.124278 -0.170356 7 1 0 -1.179543 2.021653 0.064596 8 1 0 -1.336132 -0.045497 1.520108 9 1 0 1.212043 -0.262605 1.488395 10 1 0 1.216493 1.281454 -1.156264 11 1 0 1.076594 1.978382 0.437462 12 1 0 -1.037683 1.002059 -1.345312 13 1 0 -2.547216 -1.827469 0.425327 14 1 0 -2.203690 -1.081051 -1.203973 15 1 0 2.311268 -0.916317 -1.268102 16 1 0 2.507499 -1.882203 0.268015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510416 0.000000 3 C 2.496414 1.315928 0.000000 4 C 3.562368 3.720754 4.198022 0.000000 5 C 2.587312 2.824329 3.649597 1.315388 0.000000 6 C 1.575756 2.593641 3.604492 2.507956 1.510385 7 H 1.085798 2.130275 3.195209 4.481239 3.370240 8 H 2.210133 1.076132 2.071627 3.974861 2.938544 9 H 2.990298 2.845752 3.761793 2.066960 1.075813 10 H 2.178573 3.371733 4.165067 2.633970 2.130780 11 H 2.185004 3.229278 4.409436 3.230940 2.123697 12 H 1.083665 2.120132 2.592060 3.900218 3.218331 13 H 3.481374 2.092577 1.073423 4.766589 4.295336 14 H 2.745416 2.091475 1.074645 4.420790 4.069962 15 H 3.802566 4.203468 4.547981 1.074854 2.093236 16 H 4.458286 4.341878 4.694540 1.073455 2.089890 6 7 8 9 10 6 C 0.000000 7 H 2.181347 0.000000 8 H 2.960854 2.533012 0.000000 9 H 2.202054 3.600656 2.557603 0.000000 10 H 1.083788 2.789155 3.929334 3.062411 0.000000 11 H 1.085532 2.287151 3.330084 2.478876 1.745063 12 H 2.180190 1.745719 3.065466 3.832823 2.279278 13 H 4.498479 4.100780 2.416752 4.208437 5.131504 14 H 3.862955 3.504985 3.040666 4.425600 4.157086 15 H 2.769285 4.753264 4.672897 3.038735 2.457893 16 H 3.487786 5.373616 4.440126 2.406374 3.701891 11 12 13 14 15 11 H 0.000000 12 H 2.932858 0.000000 13 H 5.255155 3.663343 0.000000 14 H 4.776475 2.391422 1.824765 0.000000 15 H 3.579477 3.860259 5.225205 4.518418 0.000000 16 H 4.120718 4.846659 5.057458 5.000390 1.825130 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): 5.4648889 2.3201608 1.8409005 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3629477558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683517797 A.U. after 10 cycles Convg = 0.7421D-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= 1.69D+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= 3.90D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.00D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 9.32D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222424 -0.000367102 -0.001234872 2 6 -0.000435918 0.000558829 0.000011851 3 6 -0.000351555 0.000026755 0.000743452 4 6 0.000556745 0.000486865 -0.000697843 5 6 -0.000143484 -0.000637179 -0.000135087 6 6 0.000114473 0.000420680 0.001040587 7 1 0.000112787 -0.000293193 -0.000417553 8 1 -0.000090095 0.000168801 -0.000112871 9 1 -0.000064541 -0.000157267 -0.000247184 10 1 -0.000034066 0.000136121 0.000498162 11 1 -0.000233241 -0.000332029 0.000060569 12 1 0.000257306 -0.000210654 0.000250772 13 1 -0.000047571 0.000125937 0.000063649 14 1 0.000033835 -0.000100270 0.000167705 15 1 0.000096995 0.000149342 0.000169860 16 1 0.000005907 0.000024364 -0.000161197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234872 RMS 0.000376692 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 13.07189 # 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 -0.771090 1.073157 -0.311171 2 6 0 -1.434380 -0.051539 0.448164 3 6 0 -2.095886 -1.033475 -0.126377 4 6 0 2.112292 -1.008082 -0.226469 5 6 0 1.392060 -0.128838 0.435565 6 6 0 0.794959 1.126425 -0.155305 7 1 0 -1.185300 2.021105 0.019026 8 1 0 -1.350723 -0.020603 1.520687 9 1 0 1.197044 -0.289594 1.481212 10 1 0 1.232764 1.310593 -1.129543 11 1 0 1.058761 1.967778 0.477970 12 1 0 -1.012705 0.966853 -1.362237 13 1 0 -2.559093 -1.816477 0.443342 14 1 0 -2.198134 -1.096975 -1.194277 15 1 0 2.331412 -0.892341 -1.272358 16 1 0 2.510324 -1.884190 0.249286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510458 0.000000 3 C 2.495422 1.316011 0.000000 4 C 3.557053 3.734834 4.209445 0.000000 5 C 2.584884 2.827525 3.646905 1.315330 0.000000 6 C 1.574687 2.592629 3.608738 2.509293 1.510411 7 H 1.085912 2.131209 3.190731 4.484457 3.382091 8 H 2.210879 1.076226 2.072196 4.002517 2.951620 9 H 2.990532 2.836944 3.739130 2.066417 1.075756 10 H 2.177508 3.384999 4.192959 2.639199 2.132347 11 H 2.184364 3.208470 4.395970 3.234487 2.123367 12 H 1.083706 2.119548 2.588811 3.867292 3.196173 13 H 3.480837 2.092847 1.073421 4.787900 4.296486 14 H 2.743320 2.091379 1.074661 4.418634 4.059946 15 H 3.796391 4.224728 4.575386 1.074846 2.093399 16 H 4.452829 4.354176 4.699150 1.073469 2.089611 6 7 8 9 10 6 C 0.000000 7 H 2.179970 0.000000 8 H 2.954416 2.539866 0.000000 9 H 2.201129 3.626690 2.562232 0.000000 10 H 1.083851 2.769670 3.933218 3.062339 0.000000 11 H 1.085589 2.291131 3.293407 2.474135 1.745356 12 H 2.179403 1.746174 3.066036 3.814034 2.283513 13 H 4.502078 4.098095 2.417849 4.185345 5.160495 14 H 3.870604 3.495763 3.041005 4.397424 4.191853 15 H 2.771987 4.745851 4.703100 3.038460 2.465835 16 H 3.488549 5.381634 4.471812 2.405220 3.706746 11 12 13 14 15 11 H 0.000000 12 H 2.946045 0.000000 13 H 5.235518 3.660377 0.000000 14 H 4.774567 2.385967 1.824766 0.000000 15 H 3.586582 3.827244 5.264474 4.534838 0.000000 16 H 4.122740 4.810113 5.073582 4.987299 1.825150 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): 5.4837564 2.3124555 1.8384925 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3436560489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683832822 A.U. after 10 cycles Convg = 0.5208D-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= 3.89D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 9.11D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314010 -0.000482215 -0.001440054 2 6 -0.000525656 0.000700991 0.000001130 3 6 -0.000319850 0.000011866 0.000879006 4 6 0.000587527 0.000544824 -0.000842635 5 6 -0.000192810 -0.000718556 -0.000160083 6 6 0.000093380 0.000450718 0.001284795 7 1 0.000119192 -0.000306718 -0.000467326 8 1 -0.000116752 0.000206312 -0.000135686 9 1 -0.000078588 -0.000182774 -0.000246830 10 1 -0.000024969 0.000159893 0.000537868 11 1 -0.000258097 -0.000350368 0.000094401 12 1 0.000288697 -0.000244400 0.000249547 13 1 -0.000054901 0.000138735 0.000080995 14 1 0.000057475 -0.000125053 0.000202618 15 1 0.000110193 0.000171494 0.000151714 16 1 0.000001148 0.000025252 -0.000189460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440054 RMS 0.000439039 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.36253 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766435 1.065274 -0.325310 2 6 0 -1.439987 -0.043725 0.448025 3 6 0 -2.098929 -1.033228 -0.116562 4 6 0 2.118684 -1.002606 -0.235390 5 6 0 1.389413 -0.136124 0.433445 6 6 0 0.794805 1.128371 -0.140066 7 1 0 -1.189740 2.019791 -0.026733 8 1 0 -1.366290 0.005471 1.520691 9 1 0 1.182683 -0.316158 1.473637 10 1 0 1.248122 1.339237 -1.101782 11 1 0 1.039895 1.956437 0.517851 12 1 0 -0.986906 0.931661 -1.377942 13 1 0 -2.570275 -1.805352 0.461266 14 1 0 -2.190852 -1.113925 -1.184250 15 1 0 2.350060 -0.868573 -1.276443 16 1 0 2.512468 -1.886195 0.229979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510496 0.000000 3 C 2.494560 1.316085 0.000000 4 C 3.550792 3.748419 4.219398 0.000000 5 C 2.582004 2.830945 3.643602 1.315283 0.000000 6 C 1.573456 2.591130 3.612030 2.510539 1.510437 7 H 1.086020 2.132163 3.186788 4.485989 3.392899 8 H 2.211499 1.076320 2.072741 4.030519 2.965813 9 H 2.990589 2.829222 3.716437 2.065933 1.075708 10 H 2.176328 3.397118 4.219241 2.644379 2.133910 11 H 2.183556 3.186744 4.380958 3.238378 2.123228 12 H 1.083741 2.119154 2.586206 3.832949 3.173039 13 H 3.480379 2.093098 1.073419 4.807917 4.297235 14 H 2.741469 2.091279 1.074672 4.414162 4.048621 15 H 3.789058 4.244834 4.600645 1.074845 2.093572 16 H 4.446427 4.366249 4.702406 1.073481 2.089354 6 7 8 9 10 6 C 0.000000 7 H 2.178507 0.000000 8 H 2.947771 2.546209 0.000000 9 H 2.200261 3.651871 2.569615 0.000000 10 H 1.083908 2.749920 3.935917 3.062253 0.000000 11 H 1.085642 2.296053 3.256023 2.469534 1.745710 12 H 2.178422 1.746693 3.066567 3.794162 2.288610 13 H 4.504675 4.095820 2.418893 4.162607 5.187650 14 H 3.877159 3.487442 3.041325 4.368242 4.225086 15 H 2.774519 4.736519 4.732776 3.038234 2.473701 16 H 3.489256 5.387854 4.504342 2.404168 3.711544 11 12 13 14 15 11 H 0.000000 12 H 2.958398 0.000000 13 H 5.214172 3.658003 0.000000 14 H 4.770954 2.381475 1.824762 0.000000 15 H 3.593982 3.792952 5.301593 4.548470 0.000000 16 H 4.125186 4.771932 5.088645 4.971686 1.825168 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): 5.5019591 2.3057933 1.8367876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3386235759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684199571 A.U. after 10 cycles Convg = 0.6397D-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 2.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 8.80D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 8.88D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410480 -0.000600415 -0.001611332 2 6 -0.000614462 0.000834459 -0.000021336 3 6 -0.000299553 0.000005909 0.001003715 4 6 0.000622304 0.000615015 -0.000970849 5 6 -0.000227894 -0.000794661 -0.000184141 6 6 0.000059869 0.000454081 0.001505384 7 1 0.000126110 -0.000315947 -0.000506628 8 1 -0.000141362 0.000240537 -0.000155558 9 1 -0.000089238 -0.000206010 -0.000250089 10 1 -0.000017344 0.000177667 0.000567952 11 1 -0.000278965 -0.000363098 0.000124305 12 1 0.000314420 -0.000272944 0.000244942 13 1 -0.000062518 0.000152212 0.000096581 14 1 0.000077742 -0.000147228 0.000232617 15 1 0.000121198 0.000193395 0.000139667 16 1 -0.000000789 0.000027027 -0.000215231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611332 RMS 0.000496560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 13.65320 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761402 1.057264 -0.339204 2 6 0 -1.445746 -0.035572 0.447610 3 6 0 -2.101497 -1.033040 -0.106733 4 6 0 2.124653 -0.997023 -0.244395 5 6 0 1.386839 -0.143254 0.431313 6 6 0 0.794291 1.130005 -0.124741 7 1 0 -1.192828 2.017656 -0.072392 8 1 0 -1.382665 0.032484 1.520021 9 1 0 1.168873 -0.342404 1.465665 10 1 0 1.262517 1.367088 -1.073180 11 1 0 1.020151 1.944356 0.556839 12 1 0 -0.960484 0.896645 -1.392360 13 1 0 -2.581129 -1.793958 0.479088 14 1 0 -2.182411 -1.131627 -1.173817 15 1 0 2.367692 -0.844788 -1.280280 16 1 0 2.514357 -1.888028 0.210169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510528 0.000000 3 C 2.493846 1.316149 0.000000 4 C 3.543783 3.761783 4.228546 0.000000 5 C 2.578736 2.834677 3.640014 1.315246 0.000000 6 C 1.572090 2.589194 3.614510 2.511659 1.510463 7 H 1.086126 2.133100 3.183332 4.485929 3.402636 8 H 2.211981 1.076418 2.073256 4.058858 2.980993 9 H 2.990416 2.822555 3.693878 2.065514 1.075664 10 H 2.175076 3.408070 4.243963 2.649374 2.135436 11 H 2.182604 3.164284 4.364619 3.242470 2.123284 12 H 1.083775 2.118962 2.584266 3.797615 3.149143 13 H 3.480011 2.093324 1.073420 4.827310 4.297892 14 H 2.739907 2.091180 1.074678 4.408258 4.036442 15 H 3.780827 4.264123 4.624533 1.074849 2.093746 16 H 4.439273 4.378399 4.705055 1.073492 2.089123 6 7 8 9 10 6 C 0.000000 7 H 2.176995 0.000000 8 H 2.940907 2.552003 0.000000 9 H 2.199476 3.676022 2.579504 0.000000 10 H 1.083964 2.730116 3.937365 3.062167 0.000000 11 H 1.085694 2.301865 3.218151 2.465229 1.746122 12 H 2.177281 1.747274 3.067079 3.773290 2.294542 13 H 4.506399 4.093887 2.419866 4.140394 5.212999 14 H 3.882821 3.479999 3.041629 4.338299 4.256903 15 H 2.776809 4.725451 4.761982 3.038054 2.481269 16 H 3.489887 5.392349 4.537715 2.403237 3.716162 11 12 13 14 15 11 H 0.000000 12 H 2.969847 0.000000 13 H 5.191364 3.656249 0.000000 14 H 4.765841 2.377973 1.824761 0.000000 15 H 3.601416 3.757913 5.337333 4.560378 0.000000 16 H 4.127953 4.732549 5.103444 4.954511 1.825184 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): 5.5203124 2.2996990 1.8355533 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3439825557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684611990 A.U. after 10 cycles Convg = 0.8065D-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 2.01D+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= 3.87D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 8.63D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506112 -0.000713410 -0.001744791 2 6 -0.000699688 0.000956362 -0.000053838 3 6 -0.000288771 0.000007026 0.001113170 4 6 0.000660012 0.000691662 -0.001079933 5 6 -0.000250100 -0.000861607 -0.000204998 6 6 0.000017714 0.000433964 0.001694226 7 1 0.000134552 -0.000323278 -0.000535766 8 1 -0.000163692 0.000270786 -0.000174891 9 1 -0.000096585 -0.000225806 -0.000255459 10 1 -0.000012403 0.000188705 0.000590716 11 1 -0.000296193 -0.000372584 0.000147692 12 1 0.000334634 -0.000295388 0.000240752 13 1 -0.000069890 0.000165863 0.000109388 14 1 0.000094814 -0.000166382 0.000259848 15 1 0.000129866 0.000213811 0.000132261 16 1 -0.000000383 0.000030275 -0.000238376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744791 RMS 0.000547112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 13.94389 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756025 1.049113 -0.352818 2 6 0 -1.451685 -0.027126 0.446890 3 6 0 -2.103793 -1.032841 -0.096876 4 6 0 2.130412 -0.991249 -0.253450 5 6 0 1.384370 -0.150272 0.429180 6 6 0 0.793438 1.131254 -0.109394 7 1 0 -1.194560 2.014684 -0.117742 8 1 0 -1.399772 0.060311 1.518596 9 1 0 1.155561 -0.368421 1.457297 10 1 0 1.275937 1.393949 -1.043892 11 1 0 0.999665 1.931547 0.594772 12 1 0 -0.933603 0.861927 -1.405467 13 1 0 -2.591882 -1.782203 0.496807 14 1 0 -2.173139 -1.149934 -1.162909 15 1 0 2.384609 -0.820825 -1.283818 16 1 0 2.516270 -1.889566 0.189886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510552 0.000000 3 C 2.493294 1.316202 0.000000 4 C 3.536166 3.775106 4.237303 0.000000 5 C 2.575138 2.838783 3.636337 1.315220 0.000000 6 C 1.570618 2.586866 3.616270 2.512622 1.510487 7 H 1.086232 2.133990 3.180338 4.484360 3.411311 8 H 2.212314 1.076519 2.073735 4.087557 2.997102 9 H 2.989997 2.816937 3.671552 2.065164 1.075624 10 H 2.173790 3.417865 4.267167 2.654071 2.136894 11 H 2.181529 3.141240 4.347117 3.246661 2.123532 12 H 1.083810 2.118975 2.583002 3.761594 3.124657 13 H 3.479739 2.093522 1.073422 4.846499 4.298645 14 H 2.738662 2.091087 1.074684 4.401459 4.023673 15 H 3.771871 4.282810 4.647530 1.074858 2.093916 16 H 4.431510 4.390831 4.707568 1.073503 2.088924 6 7 8 9 10 6 C 0.000000 7 H 2.175467 0.000000 8 H 2.933844 2.557204 0.000000 9 H 2.198790 3.699055 2.591775 0.000000 10 H 1.084020 2.710428 3.937556 3.062088 0.000000 11 H 1.085748 2.308509 3.179981 2.461322 1.746585 12 H 2.176009 1.747908 3.067581 3.751504 2.301271 13 H 4.507339 4.092252 2.420751 4.118816 5.236574 14 H 3.887710 3.473442 3.041917 4.307724 4.287379 15 H 2.778796 4.712780 4.790769 3.037917 2.488361 16 H 3.490426 5.395189 4.571967 2.402445 3.720498 11 12 13 14 15 11 H 0.000000 12 H 2.980365 0.000000 13 H 5.167277 3.655127 0.000000 14 H 4.759376 2.375472 1.824764 0.000000 15 H 3.608701 3.722497 5.372182 4.571214 0.000000 16 H 4.130973 4.692280 5.118490 4.936361 1.825198 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): 5.5393451 2.2938727 1.8346344 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3570949327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685062790 A.U. after 10 cycles Convg = 0.9037D-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 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= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 2.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.38D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595657 -0.000815436 -0.001838185 2 6 -0.000779459 0.001063733 -0.000094445 3 6 -0.000285781 0.000013884 0.001204523 4 6 0.000699633 0.000770527 -0.001167653 5 6 -0.000260366 -0.000917918 -0.000221504 6 6 -0.000029352 0.000393181 0.001846016 7 1 0.000144387 -0.000329187 -0.000554459 8 1 -0.000183507 0.000296347 -0.000194765 9 1 -0.000100709 -0.000241547 -0.000261796 10 1 -0.000010340 0.000192795 0.000606463 11 1 -0.000309315 -0.000379358 0.000163574 12 1 0.000348835 -0.000311092 0.000238067 13 1 -0.000076644 0.000179123 0.000118862 14 1 0.000108759 -0.000182095 0.000285317 15 1 0.000136118 0.000231910 0.000128492 16 1 0.000002084 0.000035131 -0.000258509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846016 RMS 0.000589203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.23457 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750341 1.040822 -0.366120 2 6 0 -1.457831 -0.018414 0.445842 3 6 0 -2.105948 -1.032587 -0.086981 4 6 0 2.136108 -0.985224 -0.262531 5 6 0 1.382029 -0.157215 0.427056 6 6 0 0.792269 1.132062 -0.094074 7 1 0 -1.194950 2.010892 -0.162611 8 1 0 -1.417584 0.088877 1.516351 9 1 0 1.142714 -0.394282 1.448531 10 1 0 1.288392 1.419671 -1.014052 11 1 0 0.978574 1.918031 0.631537 12 1 0 -0.906420 0.827609 -1.417260 13 1 0 -2.602687 -1.770021 0.514421 14 1 0 -2.163242 -1.168761 -1.151466 15 1 0 2.401014 -0.796562 -1.287019 16 1 0 2.518411 -1.890721 0.169147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510565 0.000000 3 C 2.492913 1.316246 0.000000 4 C 3.528056 3.788523 4.245951 0.000000 5 C 2.571269 2.843312 3.632699 1.315205 0.000000 6 C 1.569069 2.584193 3.617377 2.513400 1.510507 7 H 1.086337 2.134808 3.177798 4.481366 3.418950 8 H 2.212490 1.076624 2.074175 4.116654 3.014127 9 H 2.989337 2.812382 3.649525 2.064891 1.075585 10 H 2.172505 3.426532 4.288890 2.658369 2.138254 11 H 2.180358 3.117751 4.328590 3.250866 2.123967 12 H 1.083843 2.119189 2.582410 3.725150 3.099739 13 H 3.479566 2.093687 1.073425 4.865772 4.299621 14 H 2.737757 2.091004 1.074688 4.394121 4.010474 15 H 3.762323 4.301047 4.669959 1.074870 2.094075 16 H 4.423257 4.403702 4.710276 1.073512 2.088762 6 7 8 9 10 6 C 0.000000 7 H 2.173954 0.000000 8 H 2.926629 2.561761 0.000000 9 H 2.198220 3.720929 2.606370 0.000000 10 H 1.084074 2.691001 3.936530 3.062020 0.000000 11 H 1.085803 2.315923 3.141699 2.457888 1.747087 12 H 2.174639 1.748586 3.068076 3.728904 2.308748 13 H 4.507558 4.090892 2.421536 4.097956 5.258409 14 H 3.891903 3.467797 3.042188 4.276581 4.316554 15 H 2.780427 4.698623 4.819189 3.037826 2.494820 16 H 3.490856 5.396453 4.607150 2.401811 3.724461 11 12 13 14 15 11 H 0.000000 12 H 2.989948 0.000000 13 H 5.142069 3.654640 0.000000 14 H 4.751672 2.373971 1.824775 0.000000 15 H 3.615690 3.687007 5.406462 4.581412 0.000000 16 H 4.134187 4.651395 5.134143 4.917634 1.825209 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): 5.5594302 2.2881061 1.8339139 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3758942714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685543889 A.U. after 10 cycles Convg = 0.9548D-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 1.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 2.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 8.13D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 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 0.000674339 -0.000902104 -0.001890755 2 6 -0.000852291 0.001154043 -0.000140826 3 6 -0.000288975 0.000025244 0.001275830 4 6 0.000740295 0.000847964 -0.001232257 5 6 -0.000259556 -0.000963285 -0.000233349 6 6 -0.000077835 0.000334761 0.001957393 7 1 0.000155035 -0.000333448 -0.000562502 8 1 -0.000200567 0.000316580 -0.000215538 9 1 -0.000101725 -0.000252899 -0.000268294 10 1 -0.000010930 0.000190146 0.000614941 11 1 -0.000317715 -0.000383340 0.000171813 12 1 0.000356457 -0.000319744 0.000236890 13 1 -0.000082460 0.000191458 0.000124668 14 1 0.000119605 -0.000193966 0.000309456 15 1 0.000139942 0.000247050 0.000127723 16 1 0.000006381 0.000041541 -0.000275192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957393 RMS 0.000621849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.52527 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744390 1.032401 -0.379084 2 6 0 -1.464210 -0.009454 0.444449 3 6 0 -2.108056 -1.032248 -0.077036 4 6 0 2.141857 -0.978903 -0.271616 5 6 0 1.379834 -0.164121 0.424947 6 6 0 0.790808 1.132386 -0.078827 7 1 0 -1.194026 2.006316 -0.206837 8 1 0 -1.436105 0.118137 1.513225 9 1 0 1.130311 -0.420048 1.439362 10 1 0 1.299905 1.444138 -0.983792 11 1 0 0.957013 1.903834 0.667048 12 1 0 -0.879095 0.793789 -1.427751 13 1 0 -2.613653 -1.757367 0.531922 14 1 0 -2.152852 -1.188054 -1.139430 15 1 0 2.417059 -0.771906 -1.289848 16 1 0 2.520946 -1.891420 0.147968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510565 0.000000 3 C 2.492708 1.316280 0.000000 4 C 3.519562 3.802145 4.254700 0.000000 5 C 2.567188 2.848314 3.629188 1.315200 0.000000 6 C 1.567477 2.581225 3.617880 2.513970 1.510520 7 H 1.086440 2.135533 3.175716 4.477036 3.425595 8 H 2.212505 1.076732 2.074569 4.146199 3.032083 9 H 2.988453 2.808911 3.627846 2.064701 1.075546 10 H 2.171254 3.434113 4.309163 2.662181 2.139493 11 H 2.179120 3.093953 4.309163 3.255014 2.124577 12 H 1.083874 2.119596 2.582476 3.688528 3.074547 13 H 3.479493 2.093817 1.073431 4.885341 4.300909 14 H 2.737208 2.090932 1.074692 4.386499 3.996947 15 H 3.752303 4.318955 4.692052 1.074886 2.094220 16 H 4.414627 4.417144 4.713434 1.073520 2.088639 6 7 8 9 10 6 C 0.000000 7 H 2.172488 0.000000 8 H 2.919327 2.565625 0.000000 9 H 2.197774 3.741624 2.623278 0.000000 10 H 1.084127 2.671965 3.934351 3.061964 0.000000 11 H 1.085857 2.324037 3.103505 2.454980 1.747618 12 H 2.173204 1.749295 3.068567 3.705596 2.316915 13 H 4.507109 4.089793 2.422208 4.077883 5.278537 14 H 3.895440 3.463102 3.042440 4.244898 4.344443 15 H 2.781653 4.683093 4.847294 3.037781 2.500510 16 H 3.491162 5.396225 4.643328 2.401353 3.727971 11 12 13 14 15 11 H 0.000000 12 H 2.998612 0.000000 13 H 5.115888 3.654778 0.000000 14 H 4.742826 2.373454 1.824794 0.000000 15 H 3.622259 3.651718 5.440408 4.591284 0.000000 16 H 4.137545 4.610153 5.150679 4.898623 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): 5.5808525 2.2822412 1.8332941 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3985720720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686046751 A.U. after 10 cycles Convg = 0.9793D-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 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 2.93D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.91D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737976 -0.000970048 -0.001903106 2 6 -0.000917004 0.001225362 -0.000190260 3 6 -0.000296765 0.000039931 0.001325850 4 6 0.000781269 0.000920614 -0.001272533 5 6 -0.000248638 -0.000997999 -0.000240919 6 6 -0.000124594 0.000262107 0.002026641 7 1 0.000165740 -0.000335594 -0.000559987 8 1 -0.000214651 0.000330950 -0.000237183 9 1 -0.000099811 -0.000259724 -0.000274409 10 1 -0.000013754 0.000181306 0.000615855 11 1 -0.000320886 -0.000384293 0.000172795 12 1 0.000357098 -0.000321356 0.000236741 13 1 -0.000087058 0.000202365 0.000126620 14 1 0.000127380 -0.000201641 0.000332375 15 1 0.000141411 0.000258704 0.000129509 16 1 0.000012285 0.000049315 -0.000287990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026641 RMS 0.000644484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 14.81596 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738220 1.023865 -0.391680 2 6 0 -1.470854 -0.000256 0.442696 3 6 0 -2.110182 -1.031804 -0.067034 4 6 0 2.147760 -0.972255 -0.280684 5 6 0 1.377799 -0.171028 0.422850 6 6 0 0.789081 1.132186 -0.063695 7 1 0 -1.191826 2.001009 -0.250270 8 1 0 -1.455358 0.148060 1.509162 9 1 0 1.118339 -0.445775 1.429779 10 1 0 1.310498 1.467249 -0.953242 11 1 0 0.935128 1.888983 0.701243 12 1 0 -0.851796 0.760559 -1.436962 13 1 0 -2.624861 -1.744206 0.549295 14 1 0 -2.142057 -1.207775 -1.126747 15 1 0 2.432869 -0.746783 -1.292266 16 1 0 2.524019 -1.891600 0.126371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510550 0.000000 3 C 2.492679 1.316304 0.000000 4 C 3.510797 3.816075 4.263715 0.000000 5 C 2.562961 2.853837 3.625871 1.315205 0.000000 6 C 1.565873 2.578016 3.617816 2.514312 1.510524 7 H 1.086538 2.136147 3.174100 4.471472 3.431299 8 H 2.212357 1.076842 2.074914 4.176256 3.051012 9 H 2.987368 2.806553 3.606554 2.064599 1.075505 10 H 2.170066 3.440659 4.328012 2.665431 2.140587 11 H 2.177844 3.069987 4.288958 3.259039 2.125348 12 H 1.083902 2.120186 2.583177 3.651980 3.049238 13 H 3.479521 2.093909 1.073439 4.905373 4.302577 14 H 2.737023 2.090877 1.074696 4.378793 3.983150 15 H 3.741932 4.336640 4.713994 1.074906 2.094347 16 H 4.405737 4.431281 4.717253 1.073527 2.088561 6 7 8 9 10 6 C 0.000000 7 H 2.171096 0.000000 8 H 2.912025 2.568749 0.000000 9 H 2.197461 3.761141 2.642510 0.000000 10 H 1.084176 2.653430 3.931114 3.061923 0.000000 11 H 1.085910 2.332779 3.065611 2.452637 1.748165 12 H 2.171738 1.750022 3.069054 3.681695 2.325707 13 H 4.506039 4.088953 2.422757 4.058660 5.296991 14 H 3.898341 3.459400 3.042673 4.212677 4.371040 15 H 2.782436 4.666319 4.875146 3.037782 2.505313 16 H 3.491334 5.394605 4.680573 2.401086 3.730960 11 12 13 14 15 11 H 0.000000 12 H 3.006386 0.000000 13 H 5.088877 3.655519 0.000000 14 H 4.732919 2.373888 1.824821 0.000000 15 H 3.628301 3.616910 5.474196 4.601071 0.000000 16 H 4.140997 4.568816 5.168322 4.879568 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): 5.6038456 2.2761482 1.8326855 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4234101268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686562694 A.U. after 10 cycles Convg = 0.9870D-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 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= 3.87D-01 1.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 2.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 7.57D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783176 -0.001016847 -0.001877074 2 6 -0.000972671 0.001276426 -0.000239772 3 6 -0.000307549 0.000056837 0.001353984 4 6 0.000821933 0.000985350 -0.001287858 5 6 -0.000228748 -0.001022649 -0.000245199 6 6 -0.000167000 0.000178949 0.002053565 7 1 0.000175701 -0.000335110 -0.000547352 8 1 -0.000225566 0.000339060 -0.000259436 9 1 -0.000095217 -0.000262032 -0.000279788 10 1 -0.000018314 0.000167100 0.000609062 11 1 -0.000318534 -0.000381996 0.000167276 12 1 0.000350619 -0.000316243 0.000236919 13 1 -0.000090198 0.000211376 0.000124670 14 1 0.000132138 -0.000204826 0.000354012 15 1 0.000140688 0.000266437 0.000133504 16 1 0.000019542 0.000058168 -0.000296514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053565 RMS 0.000656919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.10665 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731883 1.015240 -0.403879 2 6 0 -1.477794 0.009171 0.440577 3 6 0 -2.112379 -1.031237 -0.056968 4 6 0 2.153910 -0.965253 -0.289708 5 6 0 1.375940 -0.177978 0.420759 6 6 0 0.787116 1.131426 -0.048720 7 1 0 -1.188394 1.995044 -0.292757 8 1 0 -1.475385 0.178618 1.504112 9 1 0 1.106788 -0.471515 1.419764 10 1 0 1.320198 1.488923 -0.922535 11 1 0 0.913066 1.873506 0.734072 12 1 0 -0.824700 0.728013 -1.444927 13 1 0 -2.636374 -1.730517 0.566514 14 1 0 -2.130914 -1.227889 -1.113361 15 1 0 2.448561 -0.721139 -1.294228 16 1 0 2.527768 -1.891206 0.104389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510517 0.000000 3 C 2.492827 1.316320 0.000000 4 C 3.501883 3.830417 4.273142 0.000000 5 C 2.558654 2.859932 3.622795 1.315220 0.000000 6 C 1.564287 2.574623 3.617216 2.514411 1.510517 7 H 1.086631 2.136638 3.172968 4.464791 3.436122 8 H 2.212049 1.076952 2.075206 4.206901 3.070972 9 H 2.986105 2.805340 3.585675 2.064591 1.075462 10 H 2.168967 3.446230 4.345458 2.668056 2.141519 11 H 2.176559 3.045997 4.268090 3.262877 2.126265 12 H 1.083926 2.120941 2.584475 3.615771 3.023974 13 H 3.479645 2.093963 1.073449 4.926009 4.304682 14 H 2.737203 2.090839 1.074701 4.371167 3.969114 15 H 3.731348 4.354212 4.735942 1.074929 2.094450 16 H 4.396713 4.446232 4.721922 1.073532 2.088528 6 7 8 9 10 6 C 0.000000 7 H 2.169799 0.000000 8 H 2.904831 2.571091 0.000000 9 H 2.197283 3.779485 2.664096 0.000000 10 H 1.084221 2.635491 3.926933 3.061899 0.000000 11 H 1.085960 2.342068 3.028252 2.450883 1.748716 12 H 2.170274 1.750753 3.069537 3.657317 2.335052 13 H 4.504388 4.088374 2.423175 4.040344 5.313805 14 H 3.900606 3.456737 3.042884 4.179897 4.396324 15 H 2.782748 4.648444 4.902818 3.037832 2.509130 16 H 3.491363 5.391709 4.718965 2.401024 3.733372 11 12 13 14 15 11 H 0.000000 12 H 3.013307 0.000000 13 H 5.061184 3.656833 0.000000 14 H 4.722020 2.375223 1.824858 0.000000 15 H 3.633721 3.582875 5.507973 4.610976 0.000000 16 H 4.144492 4.527663 5.187267 4.860682 1.825229 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): 5.6286127 2.2697128 1.8320008 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4486858821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687083165 A.U. after 10 cycles Convg = 0.9821D-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 1.53D+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= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 2.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 7.49D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807499 -0.001041027 -0.001815599 2 6 -0.001018562 0.001306664 -0.000286307 3 6 -0.000319726 0.000074943 0.001360249 4 6 0.000861701 0.001039335 -0.001278237 5 6 -0.000201232 -0.001037952 -0.000247623 6 6 -0.000203035 0.000089214 0.002039394 7 1 0.000184147 -0.000331532 -0.000525382 8 1 -0.000233155 0.000340660 -0.000281883 9 1 -0.000088268 -0.000259964 -0.000284240 10 1 -0.000024084 0.000148554 0.000594647 11 1 -0.000310625 -0.000376316 0.000156275 12 1 0.000337188 -0.000304990 0.000236636 13 1 -0.000091688 0.000218067 0.000118903 14 1 0.000133965 -0.000203306 0.000374196 15 1 0.000138017 0.000269913 0.000139426 16 1 0.000027858 0.000067736 -0.000300455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039394 RMS 0.000659308 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= -0.0000395544 Current lowest Hessian eigenvalue = 0.0000338036 Pt127 Step 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.39734 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725439 1.006555 -0.415649 2 6 0 -1.485067 0.018825 0.438088 3 6 0 -2.114687 -1.030533 -0.046833 4 6 0 2.160400 -0.957879 -0.298657 5 6 0 1.374268 -0.185010 0.418655 6 6 0 0.784938 1.130072 -0.033949 7 1 0 -1.183785 1.988506 -0.334146 8 1 0 -1.496237 0.209785 1.498027 9 1 0 1.095645 -0.497318 1.409288 10 1 0 1.329029 1.509091 -0.891813 11 1 0 0.890981 1.857429 0.765498 12 1 0 -0.797998 0.696248 -1.451688 13 1 0 -2.648240 -1.716288 0.583546 14 1 0 -2.119463 -1.248359 -1.099222 15 1 0 2.464256 -0.694935 -1.295683 16 1 0 2.532330 -1.890184 0.082074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510467 0.000000 3 C 2.493143 1.316329 0.000000 4 C 3.492958 3.845280 4.283114 0.000000 5 C 2.554341 2.866657 3.620000 1.315244 0.000000 6 C 1.562751 2.571111 3.616104 2.514261 1.510497 7 H 1.086716 2.136998 3.172338 4.457131 3.440133 8 H 2.211589 1.077061 2.075442 4.238220 3.092039 9 H 2.984690 2.805299 3.565227 2.064678 1.075416 10 H 2.167975 3.450893 4.361520 2.670010 2.142277 11 H 2.175295 3.022129 4.246675 3.266467 2.127304 12 H 1.083942 2.121843 2.586321 3.580187 2.998923 13 H 3.479861 2.093979 1.073461 4.947373 4.307270 14 H 2.737738 2.090822 1.074706 4.363773 3.954847 15 H 3.720710 4.371792 4.758043 1.074955 2.094529 16 H 4.387697 4.462122 4.727619 1.073536 2.088543 6 7 8 9 10 6 C 0.000000 7 H 2.168616 0.000000 8 H 2.897867 2.572613 0.000000 9 H 2.197241 3.796668 2.688070 0.000000 10 H 1.084261 2.618218 3.921946 3.061896 0.000000 11 H 1.086006 2.351819 2.991678 2.449731 1.749259 12 H 2.168842 1.751474 3.070016 3.632584 2.344870 13 H 4.502197 4.088067 2.423457 4.022986 5.329017 14 H 3.902215 3.455160 3.043073 4.146517 4.420254 15 H 2.782577 4.629645 4.930399 3.037929 2.511887 16 H 3.491244 5.387670 4.758586 2.401174 3.735165 11 12 13 14 15 11 H 0.000000 12 H 3.019421 0.000000 13 H 5.032956 3.658675 0.000000 14 H 4.710188 2.377393 1.824904 0.000000 15 H 3.638436 3.549934 5.541867 4.621185 0.000000 16 H 4.147975 4.486997 5.207689 4.842166 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): 5.6553407 2.2628295 1.8311510 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4726184123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687599998 A.U. after 10 cycles Convg = 0.9655D-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 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= 3.87D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 2.90D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 7.34D-09. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809581 -0.001042066 -0.001722580 2 6 -0.001054070 0.001316176 -0.000326926 3 6 -0.000331736 0.000093336 0.001345287 4 6 0.000899944 0.001080153 -0.001244333 5 6 -0.000167654 -0.001044655 -0.000249906 6 6 -0.000231338 -0.000003122 0.001986673 7 1 0.000190389 -0.000324511 -0.000495168 8 1 -0.000237283 0.000335663 -0.000304007 9 1 -0.000079364 -0.000253772 -0.000287721 10 1 -0.000030543 0.000126826 0.000572951 11 1 -0.000297400 -0.000367233 0.000140984 12 1 0.000317285 -0.000288408 0.000235104 13 1 -0.000091389 0.000222069 0.000109545 14 1 0.000132984 -0.000196960 0.000392681 15 1 0.000133704 0.000268913 0.000147034 16 1 0.000036890 0.000077589 -0.000299615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986673 RMS 0.000652131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 15.68802 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718957 0.997847 -0.426954 2 6 0 -1.492711 0.028702 0.435235 3 6 0 -2.117139 -1.029677 -0.036627 4 6 0 2.167331 -0.950123 -0.307492 5 6 0 1.372797 -0.192170 0.416509 6 6 0 0.782572 1.128092 -0.019432 7 1 0 -1.178062 1.981497 -0.374279 8 1 0 -1.517970 0.241529 1.490865 9 1 0 1.084892 -0.523232 1.398305 10 1 0 1.337010 1.527693 -0.861225 11 1 0 0.869033 1.840774 0.795493 12 1 0 -0.771893 0.665361 -1.457295 13 1 0 -2.660497 -1.701521 0.600345 14 1 0 -2.107727 -1.269140 -1.084280 15 1 0 2.480090 -0.668144 -1.296563 16 1 0 2.537841 -1.888487 0.059497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510400 0.000000 3 C 2.493617 1.316333 0.000000 4 C 3.484181 3.860784 4.293761 0.000000 5 C 2.550099 2.874069 3.617514 1.315277 0.000000 6 C 1.561290 2.567546 3.614497 2.513864 1.510464 7 H 1.086793 2.137223 3.172230 4.448653 3.443408 8 H 2.210989 1.077167 2.075621 4.270313 3.114301 9 H 2.983140 2.806452 3.545211 2.064862 1.075367 10 H 2.167101 3.454722 4.376215 2.671259 2.142852 11 H 2.174078 2.998538 4.224825 3.269749 2.128443 12 H 1.083952 2.122871 2.588656 3.545543 2.974255 13 H 3.480160 2.093958 1.073474 4.969577 4.310383 14 H 2.738611 2.090828 1.074712 4.356752 3.940339 15 H 3.710208 4.389518 4.780446 1.074984 2.094579 16 H 4.378846 4.479078 4.734515 1.073539 2.088606 6 7 8 9 10 6 C 0.000000 7 H 2.167557 0.000000 8 H 2.891278 2.573283 0.000000 9 H 2.197327 3.812700 2.714465 0.000000 10 H 1.084296 2.601661 3.916307 3.061917 0.000000 11 H 1.086046 2.361942 2.956166 2.449184 1.749782 12 H 2.167471 1.752173 3.070490 3.607611 2.355077 13 H 4.499506 4.088047 2.423600 4.006625 5.342666 14 H 3.903133 3.454709 3.043239 4.112471 4.442774 15 H 2.781923 4.610128 4.957998 3.038073 2.513534 16 H 3.490981 5.382645 4.799519 2.401538 3.736310 11 12 13 14 15 11 H 0.000000 12 H 3.024779 0.000000 13 H 5.004351 3.660989 0.000000 14 H 4.697469 2.380312 1.824957 0.000000 15 H 3.642372 3.518447 5.575999 4.631881 0.000000 16 H 4.151385 4.447149 5.229741 4.824222 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): 5.6842083 2.2553970 1.8300425 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4933422601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688105649 A.U. after 10 cycles Convg = 0.9351D-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 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= 3.87D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 7.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 2.89D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 7.07D-09. Inverted reduced A of dimension 314 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 0.000789219 -0.001020407 -0.001602748 2 6 -0.001078633 0.001305671 -0.000359011 3 6 -0.000342125 0.000111233 0.001310367 4 6 0.000935892 0.001105970 -0.001187480 5 6 -0.000129810 -0.001043481 -0.000253828 6 6 -0.000251200 -0.000094190 0.001899131 7 1 0.000193856 -0.000313845 -0.000458062 8 1 -0.000237835 0.000324157 -0.000325209 9 1 -0.000068963 -0.000243804 -0.000290330 10 1 -0.000037187 0.000103135 0.000544566 11 1 -0.000279360 -0.000354855 0.000122684 12 1 0.000291696 -0.000267487 0.000231596 13 1 -0.000089229 0.000223086 0.000096984 14 1 0.000129337 -0.000185786 0.000409150 15 1 0.000128094 0.000263354 0.000156131 16 1 0.000046248 0.000087248 -0.000293941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899131 RMS 0.000636170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 15.97871 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712513 0.989163 -0.437755 2 6 0 -1.500769 0.038802 0.432027 3 6 0 -2.119763 -1.028656 -0.026351 4 6 0 2.174810 -0.941980 -0.316164 5 6 0 1.371536 -0.199504 0.414278 6 6 0 0.780043 1.125453 -0.005229 7 1 0 -1.171300 1.974133 -0.412988 8 1 0 -1.540642 0.273807 1.482593 9 1 0 1.074497 -0.549311 1.386752 10 1 0 1.344157 1.544683 -0.830930 11 1 0 0.847389 1.823561 0.824035 12 1 0 -0.746603 0.635461 -1.461807 13 1 0 -2.673170 -1.686230 0.616855 14 1 0 -2.095727 -1.290168 -1.068490 15 1 0 2.496220 -0.640760 -1.296786 16 1 0 2.544439 -1.886071 0.036758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510316 0.000000 3 C 2.494234 1.316332 0.000000 4 C 3.475734 3.877061 4.305213 0.000000 5 C 2.546006 2.882228 3.615358 1.315319 0.000000 6 C 1.559928 2.564001 3.612410 2.513231 1.510417 7 H 1.086859 2.137312 3.172666 4.439542 3.446023 8 H 2.210264 1.077268 2.075742 4.303284 3.137850 9 H 2.981465 2.808802 3.525610 2.065139 1.075316 10 H 2.166352 3.457794 4.389552 2.671790 2.143241 11 H 2.172931 2.975379 4.202653 3.272662 2.129653 12 H 1.083952 2.123999 2.591407 3.512189 2.950148 13 H 3.480533 2.093901 1.073488 4.992729 4.314051 14 H 2.739792 2.090857 1.074718 4.350254 3.925564 15 H 3.700075 4.407553 4.803309 1.075015 2.094603 16 H 4.370340 4.497230 4.742776 1.073540 2.088716 6 7 8 9 10 6 C 0.000000 7 H 2.166625 0.000000 8 H 2.885220 2.573081 0.000000 9 H 2.197532 3.827589 2.743294 0.000000 10 H 1.084326 2.585851 3.910190 3.061968 0.000000 11 H 1.086080 2.372342 2.922008 2.449235 1.750274 12 H 2.166186 1.752835 3.070958 3.582511 2.365581 13 H 4.496357 4.088330 2.423606 3.991282 5.354792 14 H 3.903306 3.455417 3.043379 4.077670 4.463812 15 H 2.780808 4.590149 4.985744 3.038262 2.514047 16 H 3.490578 5.376817 4.841839 2.402112 3.736794 11 12 13 14 15 11 H 0.000000 12 H 3.029434 0.000000 13 H 4.975530 3.663706 0.000000 14 H 4.683897 2.383879 1.825019 0.000000 15 H 3.645464 3.488822 5.610493 4.643256 0.000000 16 H 4.154655 4.408490 5.253561 4.807059 1.825229 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): 5.7153927 2.2473174 1.8285763 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5089064378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688593400 A.U. after 10 cycles Convg = 0.8840D-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 1.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 7.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-10 2.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 7.11D-09. Inverted reduced A of dimension 314 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 0.000747415 -0.000977443 -0.001461532 2 6 -0.001091643 0.001276380 -0.000380454 3 6 -0.000349636 0.000128001 0.001257386 4 6 0.000968540 0.001115706 -0.001109677 5 6 -0.000089701 -0.001035123 -0.000261015 6 6 -0.000262514 -0.000180381 0.001781539 7 1 0.000194114 -0.000299506 -0.000415626 8 1 -0.000234707 0.000306415 -0.000344799 9 1 -0.000057558 -0.000230486 -0.000292304 10 1 -0.000043540 0.000078690 0.000510326 11 1 -0.000257246 -0.000339403 0.000102676 12 1 0.000261480 -0.000243345 0.000225490 13 1 -0.000085218 0.000220905 0.000081777 14 1 0.000123179 -0.000169935 0.000423199 15 1 0.000121527 0.000253318 0.000166574 16 1 0.000055508 0.000096207 -0.000283561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781539 RMS 0.000612485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 16.26939 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706195 0.980557 -0.448006 2 6 0 -1.509279 0.049120 0.428484 3 6 0 -2.122582 -1.027454 -0.016006 4 6 0 2.182954 -0.933453 -0.324610 5 6 0 1.370489 -0.207060 0.411903 6 6 0 0.777373 1.122124 0.008596 7 1 0 -1.163587 1.966545 -0.450096 8 1 0 -1.564298 0.306558 1.473189 9 1 0 1.064405 -0.575612 1.374541 10 1 0 1.350482 1.560021 -0.801099 11 1 0 0.826221 1.805806 0.851107 12 1 0 -0.722362 0.606664 -1.465294 13 1 0 -2.686270 -1.670448 0.633012 14 1 0 -2.083485 -1.311360 -1.051815 15 1 0 2.512839 -0.612786 -1.296247 16 1 0 2.552265 -1.882900 0.013983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510216 0.000000 3 C 2.494972 1.316330 0.000000 4 C 3.467829 3.894250 4.317605 0.000000 5 C 2.542144 2.891188 3.613544 1.315369 0.000000 6 C 1.558685 2.560551 3.609852 2.512386 1.510356 7 H 1.086915 2.137270 3.173663 4.430019 3.448063 8 H 2.209436 1.077363 2.075806 4.337234 3.162769 9 H 2.979658 2.812324 3.506375 2.065506 1.075262 10 H 2.165727 3.460192 4.401542 2.671604 2.143444 11 H 2.171872 2.952815 4.180274 3.275144 2.130905 12 H 1.083943 2.125203 2.594493 3.480514 2.926780 13 H 3.480966 2.093813 1.073503 5.016926 4.318297 14 H 2.741240 2.090910 1.074724 4.344438 3.910484 15 H 3.690586 4.426087 4.826810 1.075049 2.094601 16 H 4.362382 4.516708 4.752566 1.073539 2.088869 6 7 8 9 10 6 C 0.000000 7 H 2.165818 0.000000 8 H 2.879861 2.571994 0.000000 9 H 2.197840 3.841329 2.774533 0.000000 10 H 1.084350 2.570799 3.903780 3.062055 0.000000 11 H 1.086108 2.382919 2.889518 2.449871 1.750727 12 H 2.165007 1.753448 3.071417 3.557383 2.376284 13 H 4.492791 4.088936 2.423483 3.976945 5.365442 14 H 3.902669 3.457302 3.043495 4.041997 4.483282 15 H 2.779275 4.570013 5.013782 3.038495 2.513431 16 H 3.490049 5.370395 4.885601 2.402883 3.736623 11 12 13 14 15 11 H 0.000000 12 H 3.033441 0.000000 13 H 4.946665 3.666750 0.000000 14 H 4.669499 2.387977 1.825086 0.000000 15 H 3.647655 3.461525 5.645478 4.655528 0.000000 16 H 4.157710 4.371426 5.279259 4.790904 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): 5.7490744 2.2384964 1.8266481 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5173022795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689057549 A.U. after 10 cycles Convg = 0.7972D-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 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= 3.87D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 7.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 2.87D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 7.18D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000686373 -0.000915496 -0.001304938 2 6 -0.001092391 0.001229951 -0.000389841 3 6 -0.000353307 0.000143169 0.001188851 4 6 0.000996556 0.001109205 -0.001013567 5 6 -0.000049469 -0.001020271 -0.000272729 6 6 -0.000265695 -0.000258474 0.001639531 7 1 0.000190900 -0.000281657 -0.000369567 8 1 -0.000227810 0.000282914 -0.000361974 9 1 -0.000045641 -0.000214292 -0.000294025 10 1 -0.000049165 0.000054628 0.000471283 11 1 -0.000232000 -0.000321212 0.000082195 12 1 0.000227931 -0.000217168 0.000216321 13 1 -0.000079456 0.000215427 0.000064664 14 1 0.000114667 -0.000149741 0.000434307 15 1 0.000114285 0.000239054 0.000178298 16 1 0.000064224 0.000103964 -0.000268809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639531 RMS 0.000582382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 16.56006 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700099 0.972090 -0.457662 2 6 0 -1.518276 0.059649 0.424636 3 6 0 -2.125617 -1.026055 -0.005598 4 6 0 2.191890 -0.924552 -0.332752 5 6 0 1.369655 -0.214889 0.409310 6 6 0 0.774583 1.118080 0.021967 7 1 0 -1.155029 1.958878 -0.485412 8 1 0 -1.588955 0.339690 1.462652 9 1 0 1.054533 -0.602197 1.361551 10 1 0 1.355991 1.573677 -0.771919 11 1 0 0.805708 1.787521 0.876693 12 1 0 -0.699417 0.579099 -1.467834 13 1 0 -2.699793 -1.654226 0.648745 14 1 0 -2.071036 -1.332603 -1.034234 15 1 0 2.530175 -0.584238 -1.294811 16 1 0 2.561450 -1.878949 -0.008666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510104 0.000000 3 C 2.495806 1.316327 0.000000 4 C 3.460702 3.912496 4.331074 0.000000 5 C 2.538591 2.900992 3.612072 1.315428 0.000000 6 C 1.557577 2.557268 3.606831 2.511360 1.510282 7 H 1.086959 2.137102 3.175230 4.420332 3.449611 8 H 2.208529 1.077448 2.075818 4.372250 3.189115 9 H 2.977693 2.816948 3.487421 2.065953 1.075208 10 H 2.165219 3.461999 4.412193 2.670720 2.143468 11 H 2.170919 2.931006 4.157801 3.277133 2.132165 12 H 1.083923 2.126453 2.597826 3.450947 2.904333 13 H 3.481443 2.093699 1.073518 5.042254 4.323127 14 H 2.742903 2.090984 1.074730 4.339484 3.895057 15 H 3.682071 4.445340 4.851151 1.075085 2.094578 16 H 4.355196 4.537629 4.764035 1.073536 2.089061 6 7 8 9 10 6 C 0.000000 7 H 2.165127 0.000000 8 H 2.875374 2.570022 0.000000 9 H 2.198229 3.853900 2.808095 0.000000 10 H 1.084370 2.556499 3.897273 3.062189 0.000000 11 H 1.086130 2.393571 2.859016 2.451072 1.751132 12 H 2.163951 1.754002 3.071863 3.532312 2.387088 13 H 4.488855 4.089881 2.423243 3.963561 5.374665 14 H 3.901148 3.460364 3.043584 4.005304 4.501088 15 H 2.777389 4.550087 5.042268 3.038767 2.511717 16 H 3.489415 5.363620 4.930821 2.403828 3.735815 11 12 13 14 15 11 H 0.000000 12 H 3.036856 0.000000 13 H 4.917938 3.670034 0.000000 14 H 4.654296 2.392479 1.825156 0.000000 15 H 3.648899 3.437085 5.681095 4.668950 0.000000 16 H 4.160468 4.336407 5.306916 4.776004 1.825219 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): 5.7854390 2.2288467 1.8241500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5165302464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689493548 A.U. after 10 cycles Convg = 0.6590D-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 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 2.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 7.24D-09. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609452 -0.000837772 -0.001139392 2 6 -0.001080051 0.001168335 -0.000386594 3 6 -0.000352593 0.000156453 0.001107833 4 6 0.001018224 0.001087354 -0.000902387 5 6 -0.000011269 -0.000999644 -0.000289681 6 6 -0.000261588 -0.000325768 0.001479413 7 1 0.000184130 -0.000260646 -0.000321683 8 1 -0.000217096 0.000254371 -0.000375756 9 1 -0.000033646 -0.000195705 -0.000296008 10 1 -0.000053669 0.000031962 0.000428672 11 1 -0.000204715 -0.000300713 0.000062354 12 1 0.000192522 -0.000190154 0.000203807 13 1 -0.000072156 0.000206685 0.000046569 14 1 0.000103961 -0.000125786 0.000441758 15 1 0.000106539 0.000220976 0.000191338 16 1 0.000071956 0.000110051 -0.000250245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479413 RMS 0.000547364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 16.85072 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694333 0.963838 -0.466676 2 6 0 -1.527779 0.070372 0.420527 3 6 0 -2.128887 -1.024438 0.004865 4 6 0 2.201753 -0.915295 -0.340497 5 6 0 1.369019 -0.223040 0.406405 6 6 0 0.771696 1.113298 0.034795 7 1 0 -1.145754 1.951287 -0.518736 8 1 0 -1.614581 0.373072 1.451007 9 1 0 1.044754 -0.629137 1.347626 10 1 0 1.360693 1.585631 -0.743585 11 1 0 0.786030 1.768722 0.900779 12 1 0 -0.678026 0.552910 -1.469522 13 1 0 -2.713711 -1.637642 0.663981 14 1 0 -2.058446 -1.353745 -1.015746 15 1 0 2.548502 -0.555144 -1.292307 16 1 0 2.572115 -1.874208 -0.030994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509981 0.000000 3 C 2.496706 1.316326 0.000000 4 C 3.454617 3.931934 4.345760 0.000000 5 C 2.535423 2.911654 3.610931 1.315495 0.000000 6 C 1.556615 2.554226 3.603358 2.510199 1.510195 7 H 1.086990 2.136820 3.177365 4.410767 3.450749 8 H 2.207571 1.077521 2.075782 4.408376 3.216895 9 H 2.975514 2.822544 3.468612 2.066468 1.075156 10 H 2.164818 3.463299 4.421516 2.669174 2.143323 11 H 2.170079 2.910111 4.135353 3.278565 2.133400 12 H 1.083895 2.127723 2.601315 3.423953 2.882984 13 H 3.481950 2.093565 1.073533 5.068782 4.328525 14 H 2.744718 2.091075 1.074734 4.335608 3.879243 15 H 3.674908 4.465550 4.876562 1.075122 2.094539 16 H 4.349023 4.560087 4.777322 1.073533 2.089285 6 7 8 9 10 6 C 0.000000 7 H 2.164540 0.000000 8 H 2.871917 2.567188 0.000000 9 H 2.198674 3.865258 2.843795 0.000000 10 H 1.084385 2.542939 3.890860 3.062381 0.000000 11 H 1.086147 2.404193 2.830816 2.452822 1.751484 12 H 2.163030 1.754486 3.072290 3.507354 2.397889 13 H 4.484597 4.091176 2.422904 3.951014 5.382518 14 H 3.898672 3.464573 3.043646 3.967422 4.517136 15 H 2.775237 4.530799 5.071352 3.039075 2.508964 16 H 3.488700 5.356758 4.977450 2.404917 3.734409 11 12 13 14 15 11 H 0.000000 12 H 3.039734 0.000000 13 H 4.889537 3.673468 0.000000 14 H 4.638309 2.397250 1.825227 0.000000 15 H 3.649149 3.416090 5.717495 4.683825 0.000000 16 H 4.162840 4.303915 5.336563 4.762637 1.825211 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): 5.8246789 2.2182932 1.8209753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5047122866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689898107 A.U. after 10 cycles Convg = 0.5521D-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 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= 3.87D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 8.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 2.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 7.47D-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 0.000521044 -0.000748281 -0.000971545 2 6 -0.001053759 0.001093697 -0.000371065 3 6 -0.000347472 0.000167747 0.001017863 4 6 0.001031454 0.001052134 -0.000779885 5 6 0.000022968 -0.000974044 -0.000311909 6 6 -0.000251365 -0.000380174 0.001307918 7 1 0.000173927 -0.000237014 -0.000273782 8 1 -0.000202613 0.000221800 -0.000384930 9 1 -0.000021869 -0.000175169 -0.000298896 10 1 -0.000056733 0.000011536 0.000383872 11 1 -0.000176576 -0.000278421 0.000044067 12 1 0.000156829 -0.000163445 0.000187910 13 1 -0.000063654 0.000194876 0.000028583 14 1 0.000091245 -0.000098954 0.000444592 15 1 0.000098265 0.000199623 0.000205859 16 1 0.000078309 0.000114090 -0.000228650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307918 RMS 0.000509059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 17.14138 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689007 0.955881 -0.475003 2 6 0 -1.537785 0.081257 0.416212 3 6 0 -2.132413 -1.022582 0.015370 4 6 0 2.212677 -0.905706 -0.347727 5 6 0 1.368551 -0.231560 0.403075 6 6 0 0.768729 1.107769 0.046982 7 1 0 -1.135917 1.943936 -0.549862 8 1 0 -1.641067 0.406517 1.438324 9 1 0 1.034893 -0.656505 1.332564 10 1 0 1.364599 1.595874 -0.716308 11 1 0 0.767367 1.749426 0.923348 12 1 0 -0.658451 0.528251 -1.470465 13 1 0 -2.727973 -1.620796 0.678656 14 1 0 -2.045827 -1.374591 -0.996385 15 1 0 2.568133 -0.525536 -1.288519 16 1 0 2.584354 -1.868681 -0.052777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509852 0.000000 3 C 2.497639 1.316327 0.000000 4 C 3.449851 3.952678 4.361800 0.000000 5 C 2.532702 2.923151 3.610093 1.315570 0.000000 6 C 1.555805 2.551483 3.599447 2.508956 1.510097 7 H 1.087008 2.136438 3.180051 4.401636 3.451556 8 H 2.206590 1.077579 2.075703 4.445588 3.246026 9 H 2.973031 2.828898 3.449759 2.067039 1.075107 10 H 2.164512 3.464173 4.429532 2.667019 2.143023 11 H 2.169360 2.890277 4.113049 3.279371 2.134576 12 H 1.083857 2.128985 2.604871 3.400022 2.862901 13 H 3.482467 2.093420 1.073545 5.096551 4.334446 14 H 2.746616 2.091179 1.074735 4.333066 3.863027 15 H 3.669518 4.486966 4.903296 1.075160 2.094495 16 H 4.344113 4.584129 4.792538 1.073528 2.089532 6 7 8 9 10 6 C 0.000000 7 H 2.164041 0.000000 8 H 2.869618 2.563536 0.000000 9 H 2.199143 3.875337 2.881313 0.000000 10 H 1.084397 2.530105 3.884718 3.062644 0.000000 11 H 1.086160 2.414678 2.805202 2.455104 1.751780 12 H 2.162251 1.754893 3.072687 3.482532 2.408589 13 H 4.480067 4.092824 2.422490 3.939113 5.389065 14 H 3.895183 3.469862 3.043679 3.928165 4.531347 15 H 2.772923 4.512638 5.101153 3.039416 2.505254 16 H 3.487937 5.350100 5.025346 2.406111 3.732455 11 12 13 14 15 11 H 0.000000 12 H 3.042132 0.000000 13 H 4.861653 3.676961 0.000000 14 H 4.621571 2.402160 1.825294 0.000000 15 H 3.648365 3.399179 5.754833 4.700517 0.000000 16 H 4.164729 4.274449 5.368171 4.751115 1.825202 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): 5.8669908 2.2067809 1.8170245 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4802535196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690269227 A.U. after 10 cycles Convg = 0.6274D-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 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= 3.87D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-03 1.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.45D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 2.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.45D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 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 0.000426310 -0.000651688 -0.000807981 2 6 -0.001012813 0.001008370 -0.000344540 3 6 -0.000338538 0.000177118 0.000922764 4 6 0.001033868 0.001006541 -0.000650191 5 6 0.000051861 -0.000944384 -0.000338714 6 6 -0.000236393 -0.000420295 0.001131909 7 1 0.000160631 -0.000211482 -0.000227596 8 1 -0.000184591 0.000186556 -0.000388022 9 1 -0.000010358 -0.000153018 -0.000303442 10 1 -0.000058142 -0.000006023 0.000338350 11 1 -0.000148777 -0.000254931 0.000027971 12 1 0.000122427 -0.000138051 0.000168883 13 1 -0.000054427 0.000180385 0.000011903 14 1 0.000076778 -0.000070511 0.000441546 15 1 0.000089189 0.000175591 0.000222156 16 1 0.000082975 0.000115822 -0.000204996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131909 RMS 0.000469119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 17.43201 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684233 0.948304 -0.482607 2 6 0 -1.548253 0.092251 0.411766 3 6 0 -2.136220 -1.020462 0.025897 4 6 0 2.224787 -0.895811 -0.354305 5 6 0 1.368200 -0.240492 0.399194 6 6 0 0.765702 1.101497 0.058418 7 1 0 -1.125703 1.936984 -0.578588 8 1 0 -1.668199 0.439774 1.424733 9 1 0 1.024720 -0.684379 1.316117 10 1 0 1.367727 1.604418 -0.690297 11 1 0 0.749886 1.729662 0.944379 12 1 0 -0.640941 0.505280 -1.470790 13 1 0 -2.742498 -1.603812 0.692718 14 1 0 -2.033364 -1.394894 -0.976234 15 1 0 2.589410 -0.495447 -1.283181 16 1 0 2.598225 -1.862399 -0.073764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509722 0.000000 3 C 2.498576 1.316331 0.000000 4 C 3.446682 3.974791 4.379323 0.000000 5 C 2.530472 2.935401 3.609524 1.315654 0.000000 6 C 1.555149 2.549083 3.595125 2.507690 1.509989 7 H 1.087013 2.135975 3.183243 4.393269 3.452102 8 H 2.205616 1.077619 2.075590 4.483760 3.276311 9 H 2.970114 2.835700 3.430621 2.067650 1.075064 10 H 2.164292 3.464698 4.436279 2.664318 2.142588 11 H 2.168757 2.871626 4.091014 3.279485 2.135660 12 H 1.083813 2.130217 2.608413 3.379644 2.844233 13 H 3.482978 2.093271 1.073555 5.125567 4.340811 14 H 2.748527 2.091286 1.074731 4.332174 3.846438 15 H 3.666343 4.509822 4.931623 1.075198 2.094455 16 H 4.340706 4.609737 4.809757 1.073523 2.089792 6 7 8 9 10 6 C 0.000000 7 H 2.163615 0.000000 8 H 2.868549 2.559148 0.000000 9 H 2.199602 3.884040 2.920159 0.000000 10 H 1.084406 2.517989 3.878994 3.062996 0.000000 11 H 1.086171 2.424922 2.782389 2.457908 1.752022 12 H 2.161619 1.755219 3.073045 3.457827 2.419095 13 H 4.475321 4.094811 2.422025 3.927584 5.394387 14 H 3.890662 3.476116 3.043681 3.887362 4.543683 15 H 2.770565 4.496136 5.131732 3.039787 2.500691 16 H 3.487161 5.343949 5.074235 2.407367 3.730021 11 12 13 14 15 11 H 0.000000 12 H 3.044102 0.000000 13 H 4.834473 3.680431 0.000000 14 H 4.604138 2.407091 1.825354 0.000000 15 H 3.646503 3.387008 5.793263 4.719456 0.000000 16 H 4.166037 4.248503 5.401637 4.741796 1.825192 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): 5.9125716 2.1942835 1.8122152 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4420331043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690606168 A.U. after 10 cycles Convg = 0.7188D-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 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= 3.87D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 2.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 7.39D-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 0.000330787 -0.000553069 -0.000654768 2 6 -0.000956967 0.000914868 -0.000309163 3 6 -0.000327019 0.000184725 0.000826363 4 6 0.001023017 0.000954343 -0.000517631 5 6 0.000075004 -0.000911704 -0.000368745 6 6 -0.000218153 -0.000445545 0.000957985 7 1 0.000144807 -0.000184918 -0.000184664 8 1 -0.000163549 0.000150396 -0.000383347 9 1 0.000001167 -0.000129400 -0.000310435 10 1 -0.000057826 -0.000020324 0.000293572 11 1 -0.000122428 -0.000230881 0.000014403 12 1 0.000090768 -0.000114773 0.000147320 13 1 -0.000045066 0.000163801 -0.000002278 14 1 0.000060953 -0.000042121 0.000431116 15 1 0.000078722 0.000149414 0.000240655 16 1 0.000085780 0.000115186 -0.000180385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023017 RMS 0.000429105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 17.72263 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680113 0.941187 -0.489468 2 6 0 -1.559100 0.103274 0.407282 3 6 0 -2.140345 -1.018048 0.036420 4 6 0 2.238185 -0.885643 -0.360078 5 6 0 1.367901 -0.249861 0.394624 6 6 0 0.762636 1.094507 0.068988 7 1 0 -1.115320 1.930574 -0.604739 8 1 0 -1.695629 0.472513 1.410440 9 1 0 1.013965 -0.712825 1.297999 10 1 0 1.370108 1.611299 -0.665761 11 1 0 0.733735 1.709468 0.963853 12 1 0 -0.625716 0.484144 -1.470639 13 1 0 -2.757181 -1.586831 0.706145 14 1 0 -2.021337 -1.414362 -0.955444 15 1 0 2.612676 -0.464913 -1.275982 16 1 0 2.613732 -1.855407 -0.093691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509595 0.000000 3 C 2.499487 1.316339 0.000000 4 C 3.445361 3.998271 4.398439 0.000000 5 C 2.528750 2.948253 3.609184 1.315746 0.000000 6 C 1.554640 2.547046 3.590438 2.506459 1.509871 7 H 1.087005 2.135452 3.186869 4.385993 3.452450 8 H 2.204673 1.077638 2.075446 4.522634 3.307404 9 H 2.966597 2.842544 3.410925 2.068284 1.075031 10 H 2.164148 3.464942 4.441824 2.661151 2.142041 11 H 2.168263 2.854246 4.069375 3.278837 2.136624 12 H 1.083764 2.131398 2.611878 3.363271 2.827097 13 H 3.483472 2.093125 1.073561 5.155791 4.347509 14 H 2.750386 2.091388 1.074719 4.333305 3.829580 15 H 3.665813 4.534306 4.961811 1.075238 2.094430 16 H 4.339009 4.636802 4.829011 1.073518 2.090054 6 7 8 9 10 6 C 0.000000 7 H 2.163246 0.000000 8 H 2.868700 2.554143 0.000000 9 H 2.200019 3.891249 2.959657 0.000000 10 H 1.084413 2.506594 3.873782 3.063453 0.000000 11 H 1.086185 2.434825 2.762482 2.461237 1.752213 12 H 2.161137 1.755465 3.073348 3.433168 2.429325 13 H 4.470420 4.097104 2.421533 3.916085 5.398581 14 H 3.885150 3.483168 3.043648 3.844895 4.554168 15 H 2.768282 4.481839 5.163054 3.040183 2.495397 16 H 3.486404 5.338600 5.123692 2.408640 3.727187 11 12 13 14 15 11 H 0.000000 12 H 3.045698 0.000000 13 H 4.808170 3.683812 0.000000 14 H 4.586114 2.411951 1.825402 0.000000 15 H 3.643517 3.380205 5.832915 4.741126 0.000000 16 H 4.166669 4.226524 5.436780 4.735083 1.825181 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): 5.9616111 2.1808099 1.8064913 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3895852952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690909330 A.U. after 10 cycles Convg = 0.7506D-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 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= 3.87D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-03 1.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.75D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 2.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 7.28D-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 0.000239872 -0.000457529 -0.000516945 2 6 -0.000886839 0.000815923 -0.000267705 3 6 -0.000314691 0.000190686 0.000732138 4 6 0.000996750 0.000899596 -0.000386544 5 6 0.000093259 -0.000877032 -0.000400118 6 6 -0.000198091 -0.000456145 0.000792050 7 1 0.000127215 -0.000158292 -0.000146206 8 1 -0.000140386 0.000115436 -0.000369242 9 1 0.000013380 -0.000104255 -0.000320546 10 1 -0.000055887 -0.000031244 0.000250897 11 1 -0.000098442 -0.000206933 0.000003371 12 1 0.000063018 -0.000094140 0.000124158 13 1 -0.000036229 0.000145923 -0.000012955 14 1 0.000044379 -0.000015787 0.000411789 15 1 0.000065973 0.000121469 0.000261798 16 1 0.000086721 0.000112323 -0.000155939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996750 RMS 0.000390366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 18.01323 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676734 0.934598 -0.495585 2 6 0 -1.570189 0.114216 0.402875 3 6 0 -2.144840 -1.015310 0.046897 4 6 0 2.252935 -0.875234 -0.364880 5 6 0 1.367575 -0.259675 0.389228 6 6 0 0.759548 1.086847 0.078575 7 1 0 -1.105000 1.924821 -0.628179 8 1 0 -1.722872 0.504340 1.395744 9 1 0 1.002348 -0.741884 1.277897 10 1 0 1.371788 1.616585 -0.642885 11 1 0 0.719023 1.688906 0.981747 12 1 0 -0.612943 0.464962 -1.470165 13 1 0 -2.771902 -1.570002 0.718944 14 1 0 -2.010131 -1.432661 -0.934249 15 1 0 2.638232 -0.433969 -1.266576 16 1 0 2.630822 -1.847774 -0.112298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509477 0.000000 3 C 2.500353 1.316348 0.000000 4 C 3.446090 4.023026 4.419231 0.000000 5 C 2.527524 2.961493 3.609049 1.315847 0.000000 6 C 1.554267 2.545360 3.585462 2.505318 1.509743 7 H 1.086984 2.134892 3.190825 4.380110 3.452646 8 H 2.203781 1.077635 2.075278 4.561805 3.338811 9 H 2.962287 2.848951 3.390415 2.068928 1.075011 10 H 2.164080 3.464961 4.446272 2.657606 2.141407 11 H 2.167863 2.838175 4.048264 3.277362 2.137444 12 H 1.083713 2.132516 2.615223 3.351274 2.811564 13 H 3.483939 2.092989 1.073563 5.187135 4.354417 14 H 2.752143 2.091478 1.074699 4.336893 3.812662 15 H 3.668297 4.560525 4.994091 1.075279 2.094429 16 H 4.339174 4.665116 4.850287 1.073513 2.090307 6 7 8 9 10 6 C 0.000000 7 H 2.162924 0.000000 8 H 2.869958 2.548685 0.000000 9 H 2.200360 3.896840 2.998965 0.000000 10 H 1.084419 2.495937 3.869110 3.064027 0.000000 11 H 1.086203 2.444296 2.745440 2.465100 1.752359 12 H 2.160803 1.755633 3.073585 3.408444 2.439218 13 H 4.465430 4.099645 2.421037 3.904251 5.401766 14 H 3.878771 3.490792 3.043577 3.800763 4.562913 15 H 2.766183 4.470260 5.194959 3.040603 2.489507 16 H 3.485700 5.334320 5.173131 2.409888 3.724040 11 12 13 14 15 11 H 0.000000 12 H 3.046974 0.000000 13 H 4.782898 3.687056 0.000000 14 H 4.567659 2.416675 1.825433 0.000000 15 H 3.639357 3.379300 5.873876 4.766037 0.000000 16 H 4.166535 4.208867 5.473349 4.731424 1.825173 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): 6.0142803 2.1664062 1.7998310 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3231879024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691180060 A.U. after 10 cycles Convg = 0.7426D-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 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 9.71D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 2.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 7.16D-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 0.000158136 -0.000369715 -0.000397980 2 6 -0.000804239 0.000714553 -0.000223184 3 6 -0.000303595 0.000194973 0.000642843 4 6 0.000953590 0.000846051 -0.000261024 5 6 0.000108840 -0.000841278 -0.000430619 6 6 -0.000177473 -0.000453129 0.000638910 7 1 0.000108751 -0.000132596 -0.000113020 8 1 -0.000116370 0.000083948 -0.000344559 9 1 0.000027291 -0.000077333 -0.000334124 10 1 -0.000052595 -0.000038896 0.000211445 11 1 -0.000077439 -0.000183708 -0.000005384 12 1 0.000039925 -0.000076383 0.000100613 13 1 -0.000028559 0.000127680 -0.000019514 14 1 0.000027880 0.000006363 0.000382465 15 1 0.000049877 0.000091906 0.000285809 16 1 0.000085979 0.000107565 -0.000132678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953590 RMS 0.000353965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 18.30380 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674150 0.928577 -0.500975 2 6 0 -1.581341 0.124939 0.398676 3 6 0 -2.149782 -1.012214 0.057274 4 6 0 2.269050 -0.864613 -0.368544 5 6 0 1.367152 -0.269909 0.382883 6 6 0 0.756462 1.078594 0.087073 7 1 0 -1.094982 1.919791 -0.648838 8 1 0 -1.749324 0.534811 1.381035 9 1 0 0.989635 -0.771547 1.255509 10 1 0 1.372821 1.620378 -0.621830 11 1 0 0.705820 1.668057 0.998041 12 1 0 -0.602721 0.447802 -1.469521 13 1 0 -2.786549 -1.553461 0.731152 14 1 0 -2.000233 -1.449447 -0.912971 15 1 0 2.666282 -0.402664 -1.254616 16 1 0 2.649388 -1.839576 -0.129346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509372 0.000000 3 C 2.501160 1.316357 0.000000 4 C 3.448985 4.048870 4.441754 0.000000 5 C 2.526755 2.974856 3.609136 1.315954 0.000000 6 C 1.554013 2.543989 3.580310 2.504309 1.509605 7 H 1.086953 2.134321 3.194973 4.375863 3.452729 8 H 2.202955 1.077609 2.075089 4.600733 3.369911 9 H 2.956999 2.854430 3.368920 2.069568 1.075005 10 H 2.164090 3.464801 4.449770 2.653782 2.140716 11 H 2.167533 2.823395 4.027823 3.275006 2.138105 12 H 1.083664 2.133565 2.618425 3.343898 2.797662 13 H 3.484377 2.092867 1.073560 5.219475 4.361425 14 H 2.753767 2.091549 1.074669 4.343409 3.796028 15 H 3.674053 4.588468 5.028625 1.075320 2.094460 16 H 4.341277 4.694379 4.873539 1.073510 2.090541 6 7 8 9 10 6 C 0.000000 7 H 2.162642 0.000000 8 H 2.872107 2.542973 0.000000 9 H 2.200599 3.900700 3.037140 0.000000 10 H 1.084423 2.486047 3.864934 3.064725 0.000000 11 H 1.086229 2.453256 2.731055 2.469516 1.752469 12 H 2.160616 1.755731 3.073750 3.383519 2.448730 13 H 4.460435 4.102347 2.420551 3.891774 5.404089 14 H 3.871750 3.498715 3.043468 3.755151 4.570129 15 H 2.764357 4.461823 5.227149 3.041044 2.483175 16 H 3.485071 5.331323 5.221841 2.411077 3.720677 11 12 13 14 15 11 H 0.000000 12 H 3.047977 0.000000 13 H 4.758787 3.690138 0.000000 14 H 4.549013 2.421227 1.825446 0.000000 15 H 3.633973 3.384650 5.916162 4.794667 0.000000 16 H 4.165567 4.195757 5.511055 4.731304 1.825166 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): 6.0707164 2.1511489 1.7922492 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2437900322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691420401 A.U. after 10 cycles Convg = 0.7090D-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 1.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 9.27D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 2.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.05D-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 0.000088798 -0.000293278 -0.000299400 2 6 -0.000712276 0.000613983 -0.000178463 3 6 -0.000295583 0.000197316 0.000560221 4 6 0.000893139 0.000796480 -0.000144729 5 6 0.000124913 -0.000805001 -0.000457943 6 6 -0.000157282 -0.000438255 0.000501953 7 1 0.000090358 -0.000108744 -0.000085423 8 1 -0.000092982 0.000057976 -0.000309254 9 1 0.000043990 -0.000048353 -0.000350836 10 1 -0.000048338 -0.000043585 0.000175990 11 1 -0.000059691 -0.000161720 -0.000012262 12 1 0.000021746 -0.000061466 0.000078030 13 1 -0.000022543 0.000110030 -0.000021914 14 1 0.000012420 0.000022500 0.000343077 15 1 0.000029453 0.000060729 0.000312343 16 1 0.000083876 0.000101388 -0.000111389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893139 RMS 0.000320676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 18.59436 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672384 0.923129 -0.505677 2 6 0 -1.592347 0.135285 0.394827 3 6 0 -2.155273 -1.008731 0.067473 4 6 0 2.286481 -0.853814 -0.370924 5 6 0 1.366587 -0.280504 0.375494 6 6 0 0.753401 1.069847 0.094390 7 1 0 -1.085494 1.915493 -0.666718 8 1 0 -1.774312 0.563471 1.366779 9 1 0 0.975700 -0.801730 1.230589 10 1 0 1.373271 1.622819 -0.602719 11 1 0 0.694147 1.647029 1.012716 12 1 0 -0.595064 0.432659 -1.468846 13 1 0 -2.801038 -1.537320 0.742824 14 1 0 -1.992200 -1.464385 -0.892013 15 1 0 2.696876 -0.371073 -1.239796 16 1 0 2.669278 -1.830890 -0.144631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509284 0.000000 3 C 2.501908 1.316366 0.000000 4 C 3.454065 4.075536 4.466024 0.000000 5 C 2.526381 2.988067 3.609528 1.316065 0.000000 6 C 1.553857 2.542872 3.575136 2.503462 1.509458 7 H 1.086913 2.133757 3.199148 4.373416 3.452725 8 H 2.202202 1.077564 2.074884 4.638788 3.400028 9 H 2.950583 2.858558 3.346443 2.070194 1.075015 10 H 2.164183 3.464498 4.452509 2.649790 2.139996 11 H 2.167246 2.809841 4.008209 3.271727 2.138600 12 H 1.083620 2.134545 2.621475 3.341219 2.785366 13 H 3.484786 2.092760 1.073554 5.252663 4.368480 14 H 2.755249 2.091599 1.074629 4.353326 3.780159 15 H 3.683178 4.617989 5.065463 1.075361 2.094524 16 H 4.345306 4.724226 4.898697 1.073509 2.090749 6 7 8 9 10 6 C 0.000000 7 H 2.162391 0.000000 8 H 2.874844 2.537233 0.000000 9 H 2.200719 3.902767 3.073253 0.000000 10 H 1.084425 2.476949 3.861143 3.065537 0.000000 11 H 1.086265 2.461644 2.718961 2.474502 1.752549 12 H 2.160572 1.755769 3.073843 3.358267 2.457844 13 H 4.455538 4.105097 2.420084 3.878499 5.405721 14 H 3.864408 3.506630 3.043324 3.708501 4.576124 15 H 2.762860 4.456806 5.259195 3.041499 2.476570 16 H 3.484536 5.329754 5.269044 2.412179 3.717201 11 12 13 14 15 11 H 0.000000 12 H 3.048755 0.000000 13 H 4.735951 3.693051 0.000000 14 H 4.530491 2.425593 1.825440 0.000000 15 H 3.627322 3.396368 5.959696 4.827392 0.000000 16 H 4.163714 4.187258 5.549605 4.735218 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): 6.1310034 2.1351315 1.7837938 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1527656649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691632822 A.U. after 10 cycles Convg = 0.6528D-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 1.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-01 9.03D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 7.15D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.23 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 0.000033443 -0.000230430 -0.000220795 2 6 -0.000615108 0.000517368 -0.000135888 3 6 -0.000291761 0.000197268 0.000484925 4 6 0.000816295 0.000752149 -0.000040740 5 6 0.000144690 -0.000768189 -0.000479886 6 6 -0.000138147 -0.000413760 0.000383054 7 1 0.000072909 -0.000087477 -0.000063275 8 1 -0.000071612 0.000038828 -0.000264903 9 1 0.000064227 -0.000017303 -0.000369324 10 1 -0.000043555 -0.000045737 0.000144918 11 1 -0.000045138 -0.000141320 -0.000017675 12 1 0.000008258 -0.000049156 0.000057680 13 1 -0.000018386 0.000093806 -0.000020746 14 1 -0.000001101 0.000031598 0.000295114 15 1 0.000004202 0.000028038 0.000340082 16 1 0.000080784 0.000094317 -0.000092541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816295 RMS 0.000290996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 18.88489 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671421 0.918213 -0.509740 2 6 0 -1.602992 0.145091 0.391475 3 6 0 -2.161444 -1.004833 0.077397 4 6 0 2.305118 -0.842868 -0.371906 5 6 0 1.365883 -0.291361 0.367009 6 6 0 0.750394 1.060720 0.100462 7 1 0 -1.076735 1.911873 -0.681908 8 1 0 -1.797171 0.589897 1.353483 9 1 0 0.960588 -0.832259 1.202995 10 1 0 1.373195 1.624079 -0.585634 11 1 0 0.683982 1.625949 1.025764 12 1 0 -0.589900 0.419442 -1.468246 13 1 0 -2.815342 -1.521652 0.754018 14 1 0 -1.986615 -1.477192 -0.871835 15 1 0 2.729870 -0.339314 -1.221908 16 1 0 2.690319 -1.821788 -0.157998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509215 0.000000 3 C 2.502599 1.316374 0.000000 4 C 3.461242 4.102699 4.492024 0.000000 5 C 2.526335 3.000884 3.610395 1.316176 0.000000 6 C 1.553774 2.541946 3.570132 2.502788 1.509303 7 H 1.086867 2.133217 3.203172 4.372829 3.452658 8 H 2.201523 1.077505 2.074669 4.675314 3.428506 9 H 2.942969 2.861070 3.323226 2.070794 1.075038 10 H 2.164362 3.464078 4.454712 2.645748 2.139273 11 H 2.166975 2.797411 3.989594 3.267510 2.138930 12 H 1.083583 2.135459 2.624371 3.343130 2.774614 13 H 3.485172 2.092669 1.073545 5.286546 4.375618 14 H 2.756595 2.091632 1.074584 4.367067 3.765657 15 H 3.695584 4.648800 5.104514 1.075399 2.094616 16 H 4.351164 4.754266 4.925690 1.073509 2.090926 6 7 8 9 10 6 C 0.000000 7 H 2.162167 0.000000 8 H 2.877816 2.531692 0.000000 9 H 2.200712 3.903051 3.106511 0.000000 10 H 1.084427 2.468654 3.857581 3.066437 0.000000 11 H 1.086314 2.469417 2.708676 2.480062 1.752604 12 H 2.160664 1.755758 3.073875 3.332611 2.466556 13 H 4.450871 4.107765 2.419643 3.864517 5.406860 14 H 3.857147 3.514217 3.043154 3.661539 4.581280 15 H 2.761717 4.455298 5.290574 3.041958 2.469883 16 H 3.484101 5.329672 5.313978 2.413180 3.713716 11 12 13 14 15 11 H 0.000000 12 H 3.049347 0.000000 13 H 4.714500 3.695794 0.000000 14 H 4.512478 2.429761 1.825421 0.000000 15 H 3.619384 3.414274 6.004297 4.864417 0.000000 16 H 4.160957 4.183263 5.588752 4.743630 1.825157 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): 6.1951549 2.1184479 1.7745376 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0515690697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691819942 A.U. after 10 cycles Convg = 0.5727D-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 1.70D+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= 3.84D-01 8.96D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.64D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.28D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007895 -0.000181731 -0.000160213 2 6 -0.000517368 0.000427312 -0.000097106 3 6 -0.000291987 0.000194422 0.000416699 4 6 0.000725237 0.000712652 0.000048544 5 6 0.000170305 -0.000730181 -0.000494478 6 6 -0.000120335 -0.000382039 0.000282701 7 1 0.000057106 -0.000069284 -0.000046074 8 1 -0.000053217 0.000026645 -0.000214788 9 1 0.000087942 0.000015255 -0.000387109 10 1 -0.000038648 -0.000045829 0.000118262 11 1 -0.000033469 -0.000122682 -0.000021943 12 1 -0.000001123 -0.000039115 0.000040544 13 1 -0.000015951 0.000079575 -0.000017106 14 1 -0.000012075 0.000033846 0.000241751 15 1 -0.000025521 -0.000005667 0.000366578 16 1 0.000076999 0.000086821 -0.000076261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730181 RMS 0.000265142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.17541 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671211 0.913748 -0.513219 2 6 0 -1.613082 0.154204 0.388752 3 6 0 -2.168437 -1.000503 0.086939 4 6 0 2.324796 -0.831810 -0.371432 5 6 0 1.365097 -0.302346 0.357434 6 6 0 0.747475 1.051341 0.105259 7 1 0 -1.068860 1.908817 -0.694575 8 1 0 -1.817313 0.613747 1.341634 9 1 0 0.944536 -0.862877 1.172733 10 1 0 1.372648 1.624352 -0.570609 11 1 0 0.675268 1.604963 1.037192 12 1 0 -0.587077 0.407972 -1.467788 13 1 0 -2.829498 -1.506483 0.764773 14 1 0 -1.984024 -1.487659 -0.852904 15 1 0 2.764919 -0.307548 -1.200885 16 1 0 2.712329 -1.812323 -0.169354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509165 0.000000 3 C 2.503244 1.316381 0.000000 4 C 3.470322 4.130011 4.519701 0.000000 5 C 2.526553 3.013133 3.611987 1.316283 0.000000 6 C 1.553742 2.541151 3.565521 2.502286 1.509144 7 H 1.086819 2.132707 3.206864 4.374055 3.452551 8 H 2.200915 1.077438 2.074452 4.709702 3.454795 9 H 2.934190 2.861903 3.299771 2.071360 1.075072 10 H 2.164627 3.463566 4.456626 2.641778 2.138571 11 H 2.166692 2.785987 3.972164 3.262365 2.139103 12 H 1.083555 2.136311 2.627104 3.349337 2.765315 13 H 3.485539 2.092592 1.073535 5.320986 4.382978 14 H 2.757829 2.091655 1.074538 4.384961 3.753198 15 H 3.710989 4.680497 5.145549 1.075431 2.094728 16 H 4.358676 4.784130 4.954454 1.073510 2.091070 6 7 8 9 10 6 C 0.000000 7 H 2.161960 0.000000 8 H 2.880667 2.526565 0.000000 9 H 2.200582 3.901652 3.136360 0.000000 10 H 1.084427 2.461147 3.854068 3.067382 0.000000 11 H 1.086374 2.476555 2.699658 2.486184 1.752637 12 H 2.160886 1.755707 3.073869 3.306546 2.474880 13 H 4.446589 4.110209 2.419227 3.850194 5.407717 14 H 3.850413 3.521171 3.042974 3.615248 4.586017 15 H 2.760919 4.457183 5.320717 3.042409 2.463312 16 H 3.483768 5.331053 5.355983 2.414072 3.710322 11 12 13 14 15 11 H 0.000000 12 H 3.049791 0.000000 13 H 4.694538 3.698367 0.000000 14 H 4.495398 2.433714 1.825393 0.000000 15 H 3.610170 3.437889 6.049691 4.905733 0.000000 16 H 4.157309 4.183506 5.628320 4.756930 1.825150 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): 6.2631037 2.1011801 1.7645690 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9414355685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691984281 A.U. after 10 cycles Convg = 0.4727D-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 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-01 9.00D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.64D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036349 -0.000146175 -0.000114796 2 6 -0.000423466 0.000345396 -0.000063084 3 6 -0.000294646 0.000188688 0.000354741 4 6 0.000623143 0.000676186 0.000121466 5 6 0.000201981 -0.000689840 -0.000500080 6 6 -0.000103825 -0.000345323 0.000200281 7 1 0.000043404 -0.000054349 -0.000033099 8 1 -0.000038124 0.000020307 -0.000163362 9 1 0.000114041 0.000048060 -0.000400966 10 1 -0.000033937 -0.000044339 0.000095792 11 1 -0.000024235 -0.000105816 -0.000025266 12 1 -0.000007166 -0.000030973 0.000027154 13 1 -0.000014796 0.000067551 -0.000012305 14 1 -0.000020330 0.000030701 0.000187361 15 1 -0.000058357 -0.000039315 0.000388570 16 1 0.000072660 0.000079243 -0.000062407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689840 RMS 0.000242974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 19.46592 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671674 0.909618 -0.516169 2 6 0 -1.622463 0.162494 0.386764 3 6 0 -2.176399 -0.995730 0.095987 4 6 0 2.345306 -0.820677 -0.369505 5 6 0 1.364338 -0.313306 0.346829 6 6 0 0.744677 1.041831 0.108791 7 1 0 -1.061965 1.906166 -0.704952 8 1 0 -1.834281 0.634780 1.331651 9 1 0 0.927943 -0.893269 1.139969 10 1 0 1.371673 1.623840 -0.557632 11 1 0 0.667919 1.584221 1.047028 12 1 0 -0.586375 0.398000 -1.467495 13 1 0 -2.843604 -1.491793 0.775113 14 1 0 -1.984881 -1.495665 -0.835641 15 1 0 2.801513 -0.275966 -1.176824 16 1 0 2.735133 -1.802536 -0.178675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509133 0.000000 3 C 2.503853 1.316388 0.000000 4 C 3.481035 4.157134 4.548971 0.000000 5 C 2.526985 3.024725 3.614615 1.316381 0.000000 6 C 1.553739 2.540444 3.561531 2.501943 1.508986 7 H 1.086772 2.132228 3.210057 4.376950 3.452426 8 H 2.200371 1.077373 2.074241 4.741439 3.478492 9 H 2.924375 2.861211 3.276787 2.071883 1.075113 10 H 2.164971 3.462986 4.458495 2.637996 2.137906 11 H 2.166375 2.775447 3.956105 3.256336 2.139131 12 H 1.083536 2.137106 2.629665 3.359392 2.757356 13 H 3.485895 2.092526 1.073524 5.355869 4.390790 14 H 2.758978 2.091676 1.074497 4.407200 3.743458 15 H 3.728955 4.712603 5.188228 1.075453 2.094847 16 H 4.367610 4.813493 4.984930 1.073512 2.091182 6 7 8 9 10 6 C 0.000000 7 H 2.161760 0.000000 8 H 2.883072 2.522032 0.000000 9 H 2.200347 3.898757 3.162525 0.000000 10 H 1.084426 2.454384 3.850425 3.068320 0.000000 11 H 1.086447 2.483058 2.691367 2.492831 1.752647 12 H 2.161225 1.755626 3.073851 3.280153 2.482838 13 H 4.442859 4.112294 2.418839 3.836133 5.408506 14 H 3.844648 3.527224 3.042800 3.570779 4.590757 15 H 2.760429 4.462155 5.349065 3.042837 2.457053 16 H 3.483529 5.333797 5.394548 2.414855 3.707113 11 12 13 14 15 11 H 0.000000 12 H 3.050115 0.000000 13 H 4.676173 3.700770 0.000000 14 H 4.479675 2.437422 1.825363 0.000000 15 H 3.599727 3.466483 6.095543 4.951125 0.000000 16 H 4.152811 4.187581 5.668208 4.775386 1.825136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3347045 2.0833942 1.7539852 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8232461282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692128059 A.U. after 10 cycles Convg = 0.3702D-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= 1.67D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-01 9.11D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.58D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 7.70D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.36 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 -0.000053727 -0.000121548 -0.000081421 2 6 -0.000337032 0.000271969 -0.000034289 3 6 -0.000296824 0.000180447 0.000298107 4 6 0.000513713 0.000640192 0.000177146 5 6 0.000237905 -0.000645979 -0.000495463 6 6 -0.000088438 -0.000305469 0.000134439 7 1 0.000031985 -0.000042540 -0.000023547 8 1 -0.000026088 0.000017770 -0.000115258 9 1 0.000140586 0.000079372 -0.000407764 10 1 -0.000029628 -0.000041719 0.000077119 11 1 -0.000016959 -0.000090608 -0.000027744 12 1 -0.000010656 -0.000024384 0.000017537 13 1 -0.000014319 0.000057613 -0.000007537 14 1 -0.000026077 0.000024495 0.000136540 15 1 -0.000092187 -0.000071399 0.000402816 16 1 0.000067743 0.000071785 -0.000050683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645979 RMS 0.000223923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 19.75644 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672712 0.905686 -0.518646 2 6 0 -1.631025 0.169863 0.385583 3 6 0 -2.185458 -0.990512 0.104443 4 6 0 2.366421 -0.809502 -0.366186 5 6 0 1.363744 -0.324084 0.335308 6 6 0 0.742036 1.032306 0.111104 7 1 0 -1.056092 1.903737 -0.713318 8 1 0 -1.847779 0.652867 1.323845 9 1 0 0.911308 -0.923107 1.105007 10 1 0 1.370308 1.622739 -0.546648 11 1 0 0.661833 1.563869 1.055325 12 1 0 -0.587529 0.389228 -1.467353 13 1 0 -2.857793 -1.477530 0.785040 14 1 0 -1.989513 -1.501177 -0.820383 15 1 0 2.839045 -0.244768 -1.149972 16 1 0 2.758566 -1.792450 -0.185999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509116 0.000000 3 C 2.504438 1.316398 0.000000 4 C 3.493056 4.183765 4.579722 0.000000 5 C 2.527593 3.035647 3.618598 1.316467 0.000000 6 C 1.553747 2.539797 3.558378 2.501737 1.508835 7 H 1.086730 2.131772 3.212612 4.381296 3.452304 8 H 2.199881 1.077317 2.074045 4.770137 3.499359 9 H 2.913735 2.859303 3.255093 2.072358 1.075157 10 H 2.165382 3.462356 4.460546 2.634502 2.137290 11 H 2.166010 2.765684 3.941587 3.249492 2.139035 12 H 1.083527 2.137845 2.632034 3.372735 2.750612 13 H 3.486244 2.092469 1.073514 5.391103 4.399326 14 H 2.760073 2.091707 1.074466 4.433832 3.737044 15 H 3.748940 4.744615 5.232143 1.075462 2.094961 16 H 4.377701 4.842096 5.017054 1.073514 2.091265 6 7 8 9 10 6 C 0.000000 7 H 2.161556 0.000000 8 H 2.884763 2.518229 0.000000 9 H 2.200031 3.894613 3.184987 0.000000 10 H 1.084423 2.448296 3.846489 3.069198 0.000000 11 H 1.086529 2.488950 2.683316 2.499951 1.752632 12 H 2.161670 1.755522 3.073846 3.253578 2.490456 13 H 4.439846 4.113899 2.418477 3.823073 5.409427 14 H 3.840255 3.532163 3.042648 3.529314 4.595887 15 H 2.760195 4.469768 5.375113 3.043229 2.451279 16 H 3.483377 5.337741 5.429330 2.415537 3.704166 11 12 13 14 15 11 H 0.000000 12 H 3.050343 0.000000 13 H 4.659499 3.702994 0.000000 14 H 4.465694 2.440853 1.825336 0.000000 15 H 3.588141 3.499155 6.141493 5.000216 0.000000 16 H 4.147536 4.194990 5.708378 4.799118 1.825114 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): 6.4097485 2.0651453 1.7428883 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6975684896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692253069 A.U. after 10 cycles Convg = 0.2828D-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= 1.67D+01 1.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-01 9.24D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 2.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-15 7.89D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.41 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 -0.000062078 -0.000104946 -0.000057169 2 6 -0.000260648 0.000206364 -0.000010906 3 6 -0.000294850 0.000170464 0.000246022 4 6 0.000400618 0.000602117 0.000215477 5 6 0.000274831 -0.000597839 -0.000479881 6 6 -0.000073978 -0.000263908 0.000083423 7 1 0.000022788 -0.000033449 -0.000016645 8 1 -0.000016553 0.000016693 -0.000074279 9 1 0.000165335 0.000107438 -0.000405361 10 1 -0.000025815 -0.000038370 0.000061774 11 1 -0.000011214 -0.000076858 -0.000029420 12 1 -0.000012271 -0.000019031 0.000011279 13 1 -0.000013922 0.000049395 -0.000003638 14 1 -0.000029706 0.000017769 0.000093085 15 1 -0.000124663 -0.000100369 0.000407013 16 1 0.000062127 0.000064531 -0.000040773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602117 RMS 0.000207074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 20.04696 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674216 0.901816 -0.520702 2 6 0 -1.638702 0.176244 0.385240 3 6 0 -2.195711 -0.984853 0.112231 4 6 0 2.387907 -0.798315 -0.361589 5 6 0 1.363457 -0.334536 0.323019 6 6 0 0.739584 1.022866 0.112272 7 1 0 -1.051235 1.901342 -0.719968 8 1 0 -1.857657 0.667967 1.318400 9 1 0 0.895144 -0.952083 1.068257 10 1 0 1.368588 1.621222 -0.537567 11 1 0 0.656903 1.544044 1.062156 12 1 0 -0.590252 0.381348 -1.467323 13 1 0 -2.872210 -1.463617 0.794542 14 1 0 -1.998110 -1.504225 -0.807356 15 1 0 2.876886 -0.214136 -1.120696 16 1 0 2.782469 -1.782084 -0.191422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509111 0.000000 3 C 2.505009 1.316412 0.000000 4 C 3.506046 4.209644 4.611818 0.000000 5 C 2.528348 3.045936 3.624227 1.316540 0.000000 6 C 1.553751 2.539198 3.556247 2.501642 1.508699 7 H 1.086694 2.131329 3.214421 4.386831 3.452204 8 H 2.199434 1.077274 2.073870 4.795535 3.517296 9 H 2.902519 2.856572 3.235497 2.072787 1.075202 10 H 2.165844 3.461694 4.462969 2.631376 2.136732 11 H 2.165588 2.756609 3.928751 3.241924 2.138833 12 H 1.083526 2.138529 2.634198 3.388758 2.744958 13 H 3.486591 2.092419 1.073505 5.426610 4.408859 14 H 2.761140 2.091755 1.074446 4.464769 3.734442 15 H 3.770367 4.776063 5.276870 1.075458 2.095060 16 H 4.388669 4.869737 5.050749 1.073517 2.091325 6 7 8 9 10 6 C 0.000000 7 H 2.161337 0.000000 8 H 2.885543 2.515248 0.000000 9 H 2.199665 3.889495 3.203910 0.000000 10 H 1.084420 2.442802 3.842130 3.069970 0.000000 11 H 1.086619 2.494266 2.675104 2.507478 1.752588 12 H 2.162205 1.755400 3.073877 3.227011 2.497757 13 H 4.437696 4.114929 2.418139 3.811763 5.410648 14 H 3.837561 3.535830 3.042529 3.491948 4.601724 15 H 2.760153 4.479505 5.398443 3.043580 2.446128 16 H 3.483296 5.342685 5.460135 2.416131 3.701536 11 12 13 14 15 11 H 0.000000 12 H 3.050495 0.000000 13 H 4.644597 3.705032 0.000000 14 H 4.453775 2.443973 1.825316 0.000000 15 H 3.575523 3.534939 6.187200 5.052534 0.000000 16 H 4.141572 4.205188 5.748821 4.828097 1.825082 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): 6.4879865 2.0464854 1.7313822 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5647910136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692360621 A.U. after 10 cycles Convg = 0.2191D-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= 1.67D+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= 3.74D-01 9.37D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.89D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 2.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-15 8.13D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.47 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 -0.000063395 -0.000093298 -0.000039584 2 6 -0.000195849 0.000147386 0.000006993 3 6 -0.000284990 0.000159598 0.000198010 4 6 0.000287016 0.000559984 0.000237057 5 6 0.000309049 -0.000545391 -0.000453137 6 6 -0.000060342 -0.000221680 0.000045358 7 1 0.000015586 -0.000026504 -0.000011717 8 1 -0.000008952 0.000015042 -0.000042798 9 1 0.000186331 0.000130931 -0.000393083 10 1 -0.000022492 -0.000034622 0.000049256 11 1 -0.000006665 -0.000064330 -0.000030302 12 1 -0.000012538 -0.000014633 0.000007694 13 1 -0.000013135 0.000042420 -0.000001023 14 1 -0.000031557 0.000012642 0.000059366 15 1 -0.000153754 -0.000125028 0.000400320 16 1 0.000055687 0.000057482 -0.000032409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559984 RMS 0.000191404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.33749 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676082 0.897879 -0.522380 2 6 0 -1.645461 0.181598 0.385736 3 6 0 -2.207220 -0.978759 0.119298 4 6 0 2.409547 -0.787144 -0.355855 5 6 0 1.363607 -0.344539 0.310133 6 6 0 0.737350 1.013594 0.112388 7 1 0 -1.047361 1.898814 -0.725180 8 1 0 -1.863885 0.680099 1.315385 9 1 0 0.879918 -0.979937 1.030183 10 1 0 1.366545 1.619432 -0.530287 11 1 0 0.653027 1.524872 1.067602 12 1 0 -0.594263 0.374073 -1.467354 13 1 0 -2.886986 -1.449974 0.803602 14 1 0 -2.010737 -1.504874 -0.796681 15 1 0 2.914451 -0.184227 -1.089433 16 1 0 2.806694 -1.771452 -0.195071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509116 0.000000 3 C 2.505576 1.316431 0.000000 4 C 3.519679 4.234561 4.645108 0.000000 5 C 2.529231 3.055655 3.631730 1.316598 0.000000 6 C 1.553740 2.538646 3.555279 2.501630 1.508584 7 H 1.086668 2.130889 3.215407 4.393288 3.452140 8 H 2.199019 1.077247 2.073719 4.817475 3.532297 9 H 2.890983 2.853422 3.218717 2.073170 1.075248 10 H 2.166339 3.461018 4.465910 2.628667 2.136235 11 H 2.165108 2.748159 3.917712 3.233730 2.138546 12 H 1.083533 2.139160 2.636143 3.406865 2.740278 13 H 3.486939 2.092372 1.073497 5.462321 4.419620 14 H 2.762204 2.091823 1.074440 4.499819 3.735989 15 H 3.792681 4.806531 5.322013 1.075440 2.095137 16 H 4.400249 4.896267 5.085915 1.073518 2.091367 6 7 8 9 10 6 C 0.000000 7 H 2.161094 0.000000 8 H 2.885280 2.513142 0.000000 9 H 2.199282 3.883673 3.219552 0.000000 10 H 1.084416 2.437822 3.837255 3.070601 0.000000 11 H 1.086715 2.499044 2.666437 2.515343 1.752512 12 H 2.162815 1.755265 3.073960 3.200664 2.504752 13 H 4.436525 4.115310 2.417823 3.802873 5.412304 14 H 3.836804 3.538120 3.042449 3.459607 4.608501 15 H 2.760239 4.490846 5.418736 3.043887 2.441689 16 H 3.483275 5.348422 5.486884 2.416653 3.699257 11 12 13 14 15 11 H 0.000000 12 H 3.050586 0.000000 13 H 4.631533 3.706881 0.000000 14 H 4.444159 2.446761 1.825304 0.000000 15 H 3.562002 3.572898 6.232364 5.107571 0.000000 16 H 4.135019 4.217641 5.789533 4.862164 1.825042 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): 6.5691536 2.0274686 1.7195685 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4252470126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692451549 A.U. after 10 cycles Convg = 0.2203D-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 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-01 9.46D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-03 1.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-10 2.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-15 8.36D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059438 -0.000083776 -0.000026782 2 6 -0.000143297 0.000093846 0.000019366 3 6 -0.000264021 0.000148518 0.000153904 4 6 0.000175274 0.000512639 0.000243052 5 6 0.000337221 -0.000489321 -0.000415595 6 6 -0.000047544 -0.000179519 0.000018470 7 1 0.000010081 -0.000021099 -0.000008212 8 1 -0.000002909 0.000011456 -0.000021727 9 1 0.000202242 0.000149144 -0.000371600 10 1 -0.000019582 -0.000030713 0.000039081 11 1 -0.000003072 -0.000052787 -0.000030383 12 1 -0.000011829 -0.000010926 0.000006027 13 1 -0.000011655 0.000036212 0.000000249 14 1 -0.000031773 0.000010458 0.000036272 15 1 -0.000178052 -0.000144711 0.000383280 16 1 0.000048354 0.000050580 -0.000025401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512639 RMS 0.000176070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.62802 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678211 0.893771 -0.523720 2 6 0 -1.651294 0.185895 0.387043 3 6 0 -2.220011 -0.972235 0.125610 4 6 0 2.431146 -0.776013 -0.349144 5 6 0 1.364298 -0.353992 0.296828 6 6 0 0.735357 1.004560 0.111544 7 1 0 -1.044420 1.896009 -0.729199 8 1 0 -1.866516 0.689301 1.314782 9 1 0 0.866019 -1.006461 0.991276 10 1 0 1.364207 1.617479 -0.524714 11 1 0 0.650120 1.506476 1.071741 12 1 0 -0.599307 0.367159 -1.467396 13 1 0 -2.902229 -1.436523 0.812194 14 1 0 -2.027364 -1.503194 -0.788394 15 1 0 2.951234 -0.155172 -1.056658 16 1 0 2.831104 -1.760572 -0.197088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509128 0.000000 3 C 2.506144 1.316454 0.000000 4 C 3.533661 4.258351 4.679440 0.000000 5 C 2.530228 3.064867 3.641265 1.316642 0.000000 6 C 1.553708 2.538151 3.555576 2.501675 1.508496 7 H 1.086651 2.130442 3.215515 4.400421 3.452123 8 H 2.198628 1.077236 2.073594 4.835875 3.544410 9 H 2.879365 2.850206 3.205329 2.073513 1.075293 10 H 2.166847 3.460343 4.469470 2.626402 2.135797 11 H 2.164571 2.740301 3.908558 3.225015 2.138196 12 H 1.083545 2.139737 2.637864 3.426511 2.736473 13 H 3.487290 2.092327 1.073490 5.498169 4.431785 14 H 2.763278 2.091914 1.074446 4.538727 3.741890 15 H 3.815387 4.835686 5.367227 1.075412 2.095190 16 H 4.412201 4.921568 5.122438 1.073519 2.091397 6 7 8 9 10 6 C 0.000000 7 H 2.160818 0.000000 8 H 2.883905 2.511941 0.000000 9 H 2.198910 3.877389 3.232183 0.000000 10 H 1.084411 2.433285 3.831818 3.071071 0.000000 11 H 1.086813 2.503315 2.657122 2.523477 1.752401 12 H 2.163483 1.755119 3.074103 3.174757 2.511441 13 H 4.436420 4.114987 2.417524 3.796935 5.414492 14 H 3.838144 3.538964 3.042409 3.433022 4.616371 15 H 2.760396 4.503312 5.435768 3.044150 2.438014 16 H 3.483298 5.354756 5.509560 2.417116 3.697344 11 12 13 14 15 11 H 0.000000 12 H 3.050627 0.000000 13 H 4.620367 3.708537 0.000000 14 H 4.437019 2.449206 1.825298 0.000000 15 H 3.547715 3.612184 6.276742 5.164840 0.000000 16 H 4.127980 4.231860 5.830503 4.901082 1.824993 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): 6.6529944 2.0081514 1.7075426 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2792750321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692526262 A.U. after 10 cycles Convg = 0.2414D-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 1.92D+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= 3.66D-01 9.52D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 2.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 8.56D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051628 -0.000074048 -0.000017431 2 6 -0.000103048 0.000044874 0.000026143 3 6 -0.000229507 0.000137536 0.000113768 4 6 0.000067006 0.000459657 0.000234986 5 6 0.000356795 -0.000430775 -0.000368148 6 6 -0.000035744 -0.000137950 0.000001200 7 1 0.000005981 -0.000016692 -0.000005707 8 1 0.000001702 0.000005299 -0.000010868 9 1 0.000212343 0.000161866 -0.000342371 10 1 -0.000016972 -0.000026782 0.000030823 11 1 -0.000000291 -0.000042025 -0.000029631 12 1 -0.000010393 -0.000007674 0.000005605 13 1 -0.000009324 0.000030380 0.000000338 14 1 -0.000030273 0.000011791 0.000023590 15 1 -0.000196763 -0.000159199 0.000357315 16 1 0.000040115 0.000043741 -0.000019611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459657 RMS 0.000160602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 20.91855 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680522 0.889402 -0.524748 2 6 0 -1.656202 0.189109 0.389124 3 6 0 -2.234094 -0.965281 0.131146 4 6 0 2.452537 -0.764950 -0.341618 5 6 0 1.365610 -0.362814 0.283289 6 6 0 0.733626 0.995823 0.109826 7 1 0 -1.042363 1.892811 -0.732217 8 1 0 -1.865631 0.695588 1.316523 9 1 0 0.853751 -1.031484 0.952046 10 1 0 1.361600 1.615433 -0.520781 11 1 0 0.648120 1.488984 1.074636 12 1 0 -0.605158 0.360409 -1.467401 13 1 0 -2.918026 -1.423200 0.820285 14 1 0 -2.047923 -1.499226 -0.782481 15 1 0 2.986817 -0.127083 -1.022867 16 1 0 2.855571 -1.749462 -0.197603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509146 0.000000 3 C 2.506717 1.316483 0.000000 4 C 3.547742 4.280881 4.714673 0.000000 5 C 2.531328 3.073624 3.652941 1.316675 0.000000 6 C 1.553649 2.537730 3.557210 2.501755 1.508439 7 H 1.086647 2.129977 3.214701 4.408014 3.452163 8 H 2.198255 1.077242 2.073492 4.850688 3.553688 9 H 2.867876 2.847207 3.195785 2.073818 1.075339 10 H 2.167349 3.459690 4.473713 2.624589 2.135417 11 H 2.163982 2.733038 3.901377 3.215884 2.137797 12 H 1.083563 2.140262 2.639362 3.447219 2.733476 13 H 3.487645 2.092282 1.073484 5.534100 4.445483 14 H 2.764373 2.092027 1.074463 4.581229 3.752266 15 H 3.838065 4.863262 5.412230 1.075375 2.095216 16 H 4.424317 4.945543 5.160204 1.073518 2.091420 6 7 8 9 10 6 C 0.000000 7 H 2.160501 0.000000 8 H 2.881388 2.511662 0.000000 9 H 2.198576 3.870851 3.242014 0.000000 10 H 1.084404 2.429133 3.825810 3.071368 0.000000 11 H 1.086912 2.507096 2.647060 2.531811 1.752256 12 H 2.164195 1.754965 3.074308 3.149524 2.517800 13 H 4.437454 4.113916 2.417241 3.794351 5.417283 14 H 3.841679 3.538303 3.042409 3.412781 4.625413 15 H 2.760576 4.516497 5.449384 3.044371 2.435115 16 H 3.483354 5.361516 5.528164 2.417534 3.695797 11 12 13 14 15 11 H 0.000000 12 H 3.050630 0.000000 13 H 4.611172 3.710003 0.000000 14 H 4.432486 2.451311 1.825299 0.000000 15 H 3.532804 3.652061 6.320151 5.223904 0.000000 16 H 4.120554 4.247421 5.871709 4.944589 1.824938 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): 6.7392861 1.9885874 1.6953889 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1272143468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692584819 A.U. after 10 cycles Convg = 0.2689D-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 1.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 9.49D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-03 1.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 8.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 2.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 8.72D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041094 -0.000062313 -0.000010721 2 6 -0.000074971 -0.000000002 0.000027278 3 6 -0.000179686 0.000126750 0.000077843 4 6 -0.000036640 0.000401053 0.000214566 5 6 0.000365890 -0.000371047 -0.000312073 6 6 -0.000025150 -0.000097370 -0.000007686 7 1 0.000003051 -0.000012855 -0.000003909 8 1 0.000004787 -0.000003562 -0.000009514 9 1 0.000216270 0.000169088 -0.000307049 10 1 -0.000014539 -0.000022880 0.000024141 11 1 0.000001762 -0.000031905 -0.000028003 12 1 -0.000008398 -0.000004664 0.000005909 13 1 -0.000006095 0.000024623 -0.000000485 14 1 -0.000026806 0.000016658 0.000020573 15 1 -0.000209399 -0.000168418 0.000324060 16 1 0.000031017 0.000036843 -0.000014929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401053 RMS 0.000144974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 21.20908 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682940 0.884694 -0.525480 2 6 0 -1.660180 0.191193 0.391941 3 6 0 -2.249484 -0.957880 0.135881 4 6 0 2.473575 -0.753981 -0.333443 5 6 0 1.367612 -0.370923 0.269718 6 6 0 0.732183 0.987444 0.107299 7 1 0 -1.041159 1.889115 -0.734378 8 1 0 -1.861286 0.698910 1.320529 9 1 0 0.843368 -1.054838 0.913052 10 1 0 1.358747 1.613339 -0.518473 11 1 0 0.646992 1.472561 1.076317 12 1 0 -0.611624 0.353660 -1.467326 13 1 0 -2.934465 -1.409946 0.827828 14 1 0 -2.072372 -1.492948 -0.778921 15 1 0 3.020847 -0.100077 -0.988605 16 1 0 2.879980 -1.738145 -0.196727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509173 0.000000 3 C 2.507297 1.316516 0.000000 4 C 3.561701 4.302030 4.750697 0.000000 5 C 2.532524 3.081953 3.666854 1.316696 0.000000 6 C 1.553557 2.537407 3.560258 2.501851 1.508414 7 H 1.086656 2.129488 3.212908 4.415886 3.452268 8 H 2.197900 1.077264 2.073414 4.861844 3.560130 9 H 2.856707 2.844627 3.190475 2.074087 1.075384 10 H 2.167823 3.459085 4.478691 2.623219 2.135092 11 H 2.163345 2.726411 3.896285 3.206449 2.137365 12 H 1.083585 2.140733 2.640643 3.468574 2.731248 13 H 3.488006 2.092235 1.073477 5.570075 4.460821 14 H 2.765490 2.092164 1.074490 4.627111 3.767237 15 H 3.860349 4.889044 5.456801 1.075329 2.095213 16 H 4.436412 4.968090 5.199119 1.073515 2.091440 6 7 8 9 10 6 C 0.000000 7 H 2.160132 0.000000 8 H 2.877717 2.512337 0.000000 9 H 2.198299 3.864237 3.249127 0.000000 10 H 1.084397 2.425328 3.819256 3.071490 0.000000 11 H 1.087010 2.510376 2.636216 2.540269 1.752075 12 H 2.164935 1.754804 3.074572 3.125231 2.523782 13 H 4.439702 4.112043 2.416970 3.795443 5.420743 14 H 3.847501 3.536062 3.042448 3.399449 4.635670 15 H 2.760741 4.530056 5.459460 3.044549 2.432981 16 H 3.483432 5.368557 5.542644 2.417913 3.694605 11 12 13 14 15 11 H 0.000000 12 H 3.050603 0.000000 13 H 4.604067 3.711284 0.000000 14 H 4.430699 2.453089 1.825304 0.000000 15 H 3.517425 3.691869 6.362462 5.284405 0.000000 16 H 4.112846 4.263961 5.913138 4.992480 1.824877 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): 6.8278606 1.9688168 1.6831781 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9693302581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692627014 A.U. after 10 cycles Convg = 0.2962D-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= 3.66D-01 9.32D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-03 1.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 8.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 8.86D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028687 -0.000047191 -0.000006227 2 6 -0.000059245 -0.000041070 0.000022696 3 6 -0.000112996 0.000116304 0.000046529 4 6 -0.000134345 0.000336827 0.000183510 5 6 0.000362735 -0.000311184 -0.000249013 6 6 -0.000016023 -0.000058231 -0.000009141 7 1 0.000001129 -0.000009264 -0.000002618 8 1 0.000006097 -0.000015058 -0.000017036 9 1 0.000213486 0.000170504 -0.000266863 10 1 -0.000012172 -0.000018980 0.000018790 11 1 0.000003101 -0.000022355 -0.000025387 12 1 -0.000005964 -0.000001720 0.000006580 13 1 -0.000001960 0.000018737 -0.000001928 14 1 -0.000020992 0.000024935 0.000026607 15 1 -0.000215269 -0.000171992 0.000284747 16 1 0.000021105 0.000029739 -0.000011246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362735 RMS 0.000129565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 21.49958 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001162 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 -0.08983 -21.49958 2 -0.08978 -21.20908 3 -0.08972 -20.91855 4 -0.08965 -20.62802 5 -0.08956 -20.33749 6 -0.08945 -20.04696 7 -0.08933 -19.75644 8 -0.08918 -19.46592 9 -0.08902 -19.17541 10 -0.08883 -18.88489 11 -0.08862 -18.59436 12 -0.08838 -18.30380 13 -0.08811 -18.01323 14 -0.08780 -17.72263 15 -0.08747 -17.43201 16 -0.08710 -17.14138 17 -0.08669 -16.85072 18 -0.08626 -16.56006 19 -0.08579 -16.26939 20 -0.08530 -15.97871 21 -0.08480 -15.68802 22 -0.08428 -15.39734 23 -0.08376 -15.10665 24 -0.08325 -14.81596 25 -0.08274 -14.52527 26 -0.08226 -14.23457 27 -0.08181 -13.94389 28 -0.08140 -13.65320 29 -0.08103 -13.36253 30 -0.08072 -13.07189 31 -0.08046 -12.78135 32 -0.08025 -12.49119 33 -0.08010 -12.20223 34 -0.07997 -11.91436 35 -0.07984 -11.62496 36 -0.07969 -11.33457 37 -0.07952 -11.04393 38 -0.07933 -10.75324 39 -0.07910 -10.46254 40 -0.07885 -10.17184 41 -0.07857 -9.88113 42 -0.07826 -9.59043 43 -0.07791 -9.29973 44 -0.07753 -9.00902 45 -0.07712 -8.71831 46 -0.07667 -8.42760 47 -0.07619 -8.13690 48 -0.07567 -7.84620 49 -0.07511 -7.55552 50 -0.07450 -7.26485 51 -0.07384 -6.97420 52 -0.07312 -6.68356 53 -0.07231 -6.39292 54 -0.07141 -6.10227 55 -0.07039 -5.81160 56 -0.06923 -5.52091 57 -0.06792 -5.23022 58 -0.06643 -4.93953 59 -0.06473 -4.64885 60 -0.06280 -4.35820 61 -0.06060 -4.06761 62 -0.05808 -3.77712 63 -0.05519 -3.48677 64 -0.05182 -3.19649 65 -0.04789 -2.90614 66 -0.04334 -2.61565 67 -0.03820 -2.32508 68 -0.03256 -2.03447 69 -0.02658 -1.74385 70 -0.02044 -1.45323 71 -0.01441 -1.16261 72 -0.00884 -0.87199 73 -0.00422 -0.58136 74 -0.00111 -0.29073 75 0.00000 0.00000 76 -0.00111 0.29073 77 -0.00423 0.58136 78 -0.00885 0.87199 79 -0.01442 1.16261 80 -0.02045 1.45323 81 -0.02659 1.74384 82 -0.03257 2.03447 83 -0.03821 2.32508 84 -0.04335 2.61565 85 -0.04789 2.90613 86 -0.05183 3.19649 87 -0.05519 3.48677 88 -0.05809 3.77712 89 -0.06060 4.06761 90 -0.06280 4.35820 91 -0.06473 4.64885 92 -0.06643 4.93953 93 -0.06792 5.23022 94 -0.06924 5.52091 95 -0.07039 5.81160 96 -0.07141 6.10227 97 -0.07231 6.39292 98 -0.07312 6.68356 99 -0.07384 6.97420 100 -0.07451 7.26485 101 -0.07511 7.55552 102 -0.07567 7.84620 103 -0.07619 8.13690 104 -0.07667 8.42760 105 -0.07712 8.71831 106 -0.07753 9.00902 107 -0.07791 9.29973 108 -0.07826 9.59043 109 -0.07857 9.88113 110 -0.07885 10.17183 111 -0.07910 10.46254 112 -0.07933 10.75324 113 -0.07952 11.04393 114 -0.07969 11.33457 115 -0.07984 11.62496 116 -0.07997 11.91436 117 -0.08010 12.20223 118 -0.08025 12.49118 119 -0.08046 12.78135 120 -0.08072 13.07188 121 -0.08103 13.36252 122 -0.08140 13.65320 123 -0.08181 13.94388 124 -0.08226 14.23457 125 -0.08274 14.52526 126 -0.08324 14.81595 127 -0.08376 15.10664 128 -0.08428 15.39733 129 -0.08480 15.68802 130 -0.08530 15.97870 131 -0.08579 16.26938 132 -0.08626 16.56005 133 -0.08669 16.85072 134 -0.08710 17.14137 135 -0.08747 17.43201 136 -0.08780 17.72262 137 -0.08811 18.01322 138 -0.08838 18.30380 139 -0.08862 18.59435 140 -0.08883 18.88488 141 -0.08902 19.17540 142 -0.08918 19.46592 143 -0.08933 19.75643 144 -0.08945 20.04695 145 -0.08956 20.33748 146 -0.08965 20.62801 147 -0.08972 20.91854 148 -0.08978 21.20907 149 -0.08983 21.49958 -------------------------------------------------------------------------- Total number of points: 148 Total number of gradient calculations: 149 Total number of Hessian calculations: 149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682940 0.884694 -0.525480 2 6 0 -1.660180 0.191193 0.391941 3 6 0 -2.249484 -0.957880 0.135881 4 6 0 2.473575 -0.753981 -0.333443 5 6 0 1.367612 -0.370923 0.269718 6 6 0 0.732183 0.987444 0.107299 7 1 0 -1.041159 1.889115 -0.734378 8 1 0 -1.861286 0.698910 1.320529 9 1 0 0.843368 -1.054838 0.913052 10 1 0 1.358747 1.613339 -0.518473 11 1 0 0.646992 1.472561 1.076317 12 1 0 -0.611624 0.353660 -1.467326 13 1 0 -2.934465 -1.409946 0.827828 14 1 0 -2.072372 -1.492948 -0.778921 15 1 0 3.020847 -0.100077 -0.988605 16 1 0 2.879980 -1.738145 -0.196727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509173 0.000000 3 C 2.507297 1.316516 0.000000 4 C 3.561701 4.302030 4.750697 0.000000 5 C 2.532524 3.081953 3.666854 1.316696 0.000000 6 C 1.553557 2.537407 3.560258 2.501851 1.508414 7 H 1.086656 2.129488 3.212908 4.415886 3.452268 8 H 2.197900 1.077264 2.073414 4.861844 3.560130 9 H 2.856707 2.844627 3.190475 2.074087 1.075384 10 H 2.167823 3.459085 4.478691 2.623219 2.135092 11 H 2.163345 2.726411 3.896285 3.206449 2.137365 12 H 1.083585 2.140733 2.640643 3.468574 2.731248 13 H 3.488006 2.092235 1.073477 5.570075 4.460821 14 H 2.765490 2.092164 1.074490 4.627111 3.767237 15 H 3.860349 4.889044 5.456801 1.075329 2.095213 16 H 4.436412 4.968090 5.199119 1.073515 2.091440 6 7 8 9 10 6 C 0.000000 7 H 2.160132 0.000000 8 H 2.877717 2.512337 0.000000 9 H 2.198299 3.864237 3.249127 0.000000 10 H 1.084397 2.425328 3.819256 3.071490 0.000000 11 H 1.087010 2.510376 2.636216 2.540269 1.752075 12 H 2.164935 1.754804 3.074572 3.125231 2.523782 13 H 4.439702 4.112043 2.416970 3.795443 5.420743 14 H 3.847501 3.536062 3.042448 3.399449 4.635670 15 H 2.760741 4.530056 5.459460 3.044549 2.432981 16 H 3.483432 5.368557 5.542644 2.417913 3.694605 11 12 13 14 15 11 H 0.000000 12 H 3.050603 0.000000 13 H 4.604067 3.711284 0.000000 14 H 4.430699 2.453089 1.825304 0.000000 15 H 3.517425 3.691869 6.362462 5.284405 0.000000 16 H 4.112846 4.263961 5.913138 4.992480 1.824877 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): 6.8278606 1.9688168 1.6831781 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17326 -11.16848 -11.16827 -11.16783 -11.15855 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04959 -0.97674 -0.86566 Alpha occ. eigenvalues -- -0.76642 -0.74698 -0.65336 -0.63733 -0.59997 Alpha occ. eigenvalues -- -0.59649 -0.54867 -0.52214 -0.50765 -0.47380 Alpha occ. eigenvalues -- -0.46449 -0.36959 -0.35243 Alpha virt. eigenvalues -- 0.18473 0.19570 0.29147 0.30098 0.30565 Alpha virt. eigenvalues -- 0.31013 0.33351 0.36014 0.36354 0.37453 Alpha virt. eigenvalues -- 0.38100 0.38882 0.43618 0.50443 0.52538 Alpha virt. eigenvalues -- 0.59888 0.60605 0.86530 0.87520 0.94231 Alpha virt. eigenvalues -- 0.94863 0.96908 1.01327 1.02877 1.04106 Alpha virt. eigenvalues -- 1.08980 1.10140 1.11534 1.11942 1.14145 Alpha virt. eigenvalues -- 1.17331 1.19459 1.29461 1.31544 1.34777 Alpha virt. eigenvalues -- 1.34904 1.38388 1.39945 1.40419 1.43548 Alpha virt. eigenvalues -- 1.44713 1.53285 1.59799 1.63986 1.65599 Alpha virt. eigenvalues -- 1.74132 1.76946 2.00822 2.08761 2.33300 Alpha virt. eigenvalues -- 2.48569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455487 0.270505 -0.079291 0.000435 -0.091703 0.248765 2 C 0.270505 5.289615 0.541820 0.000190 -0.000643 -0.091343 3 C -0.079291 0.541820 5.195508 0.000061 0.000182 0.000507 4 C 0.000435 0.000190 0.000061 5.196381 0.543934 -0.080738 5 C -0.091703 -0.000643 0.000182 0.543934 5.290607 0.266477 6 C 0.248765 -0.091343 0.000507 -0.080738 0.266477 5.462478 7 H 0.386602 -0.048434 0.001165 -0.000026 0.004127 -0.044782 8 H -0.040489 0.397842 -0.041084 0.000001 0.000151 0.000118 9 H -0.001442 0.004111 0.001595 -0.039157 0.395300 -0.039380 10 H -0.037702 0.003546 -0.000049 0.001875 -0.050365 0.393781 11 H -0.048410 -0.001319 0.000177 0.000943 -0.047939 0.383963 12 H 0.388819 -0.048919 0.001803 0.001017 -0.000299 -0.041663 13 H 0.002584 -0.051579 0.395950 0.000000 0.000004 -0.000072 14 H -0.001813 -0.054324 0.399422 0.000006 0.000086 0.000001 15 H 0.000018 -0.000001 0.000000 0.399695 -0.054716 -0.001860 16 H -0.000070 0.000001 0.000001 0.396729 -0.051700 0.002663 7 8 9 10 11 12 1 C 0.386602 -0.040489 -0.001442 -0.037702 -0.048410 0.388819 2 C -0.048434 0.397842 0.004111 0.003546 -0.001319 -0.048919 3 C 0.001165 -0.041084 0.001595 -0.000049 0.000177 0.001803 4 C -0.000026 0.000001 -0.039157 0.001875 0.000943 0.001017 5 C 0.004127 0.000151 0.395300 -0.050365 -0.047939 -0.000299 6 C -0.044782 0.000118 -0.039380 0.393781 0.383963 -0.041663 7 H 0.504419 -0.000732 0.000012 -0.002098 -0.000518 -0.021916 8 H -0.000732 0.460491 0.000069 -0.000039 0.001863 0.002209 9 H 0.000012 0.000069 0.442158 0.002170 -0.000225 0.000301 10 H -0.002098 -0.000039 0.002170 0.491830 -0.023270 -0.000842 11 H -0.000518 0.001863 -0.000225 -0.023270 0.513981 0.003157 12 H -0.021916 0.002209 0.000301 -0.000842 0.003157 0.489673 13 H -0.000062 -0.002089 0.000035 0.000001 0.000001 0.000055 14 H 0.000054 0.002296 0.000041 -0.000001 0.000006 0.002254 15 H -0.000002 0.000000 0.002187 0.002383 0.000073 0.000057 16 H 0.000001 0.000000 -0.001948 0.000056 -0.000065 -0.000012 13 14 15 16 1 C 0.002584 -0.001813 0.000018 -0.000070 2 C -0.051579 -0.054324 -0.000001 0.000001 3 C 0.395950 0.399422 0.000000 0.000001 4 C 0.000000 0.000006 0.399695 0.396729 5 C 0.000004 0.000086 -0.054716 -0.051700 6 C -0.000072 0.000001 -0.001860 0.002663 7 H -0.000062 0.000054 -0.000002 0.000001 8 H -0.002089 0.002296 0.000000 0.000000 9 H 0.000035 0.000041 0.002187 -0.001948 10 H 0.000001 -0.000001 0.002383 0.000056 11 H 0.000001 0.000006 0.000073 -0.000065 12 H 0.000055 0.002254 0.000057 -0.000012 13 H 0.466616 -0.021377 0.000000 0.000000 14 H -0.021377 0.464687 0.000000 0.000000 15 H 0.000000 0.000000 0.472706 -0.021984 16 H 0.000000 0.000000 -0.021984 0.467842 Mulliken atomic charges: 1 1 C -0.452295 2 C -0.211067 3 C -0.417765 4 C -0.421344 5 C -0.203503 6 C -0.458916 7 H 0.222190 8 H 0.219394 9 H 0.234173 10 H 0.218721 11 H 0.217582 12 H 0.224305 13 H 0.209934 14 H 0.208662 15 H 0.201443 16 H 0.208487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005801 2 C 0.008327 3 C 0.000831 4 C -0.011414 5 C 0.030670 6 C -0.022613 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.085409 2 C 0.019236 3 C -0.135971 4 C -0.130361 5 C 0.001433 6 C 0.099022 7 H -0.042649 8 H 0.013609 9 H 0.030422 10 H -0.034335 11 H -0.024937 12 H -0.016736 13 H 0.033845 14 H 0.039279 15 H 0.032022 16 H 0.030711 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026024 2 C 0.032846 3 C -0.062847 4 C -0.067628 5 C 0.031856 6 C 0.039750 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): = 764.4140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1478 Y= 0.2985 Z= 0.0355 Tot= 0.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5274 YY= -37.4310 ZZ= -38.7499 XY= 0.5958 XZ= -2.1890 YZ= -0.0597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6246 YY= 1.4717 ZZ= 0.1529 XY= 0.5958 XZ= -2.1890 YZ= -0.0597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2538 YYY= -0.8075 ZZZ= 1.2768 XYY= -0.3285 XXY= -5.4706 XXZ= -1.3905 XZZ= -2.9773 YZZ= 0.9713 YYZ= 0.4426 XYZ= -1.6303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.3581 YYYY= -216.3070 ZZZZ= -96.9338 XXXY= 11.4136 XXXZ= -5.0934 YYYX= 1.3312 YYYZ= 4.4062 ZZZX= 22.5386 ZZZY= 7.5379 XXYY= -146.2814 XXZZ= -137.8596 YYZZ= -51.7942 XXYZ= -0.7420 YYXZ= 8.6227 ZZXY= 4.8756 N-N= 2.179693302581D+02 E-N=-9.741596180273D+02 KE= 2.312791014405D+02 Exact polarizability: 65.740 3.733 60.077 -12.032 2.242 44.262 Approx polarizability: 49.043 3.206 52.180 -10.290 3.142 40.519 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028687 -0.000047191 -0.000006227 2 6 -0.000059245 -0.000041070 0.000022696 3 6 -0.000112996 0.000116304 0.000046529 4 6 -0.000134345 0.000336827 0.000183510 5 6 0.000362735 -0.000311184 -0.000249013 6 6 -0.000016023 -0.000058231 -0.000009141 7 1 0.000001129 -0.000009264 -0.000002618 8 1 0.000006097 -0.000015058 -0.000017036 9 1 0.000213486 0.000170504 -0.000266863 10 1 -0.000012172 -0.000018980 0.000018790 11 1 0.000003101 -0.000022355 -0.000025387 12 1 -0.000005964 -0.000001720 0.000006580 13 1 -0.000001960 0.000018737 -0.000001928 14 1 -0.000020992 0.000024935 0.000026607 15 1 -0.000215269 -0.000171992 0.000284747 16 1 0.000021105 0.000029739 -0.000011246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362735 RMS 0.000129565 This type of calculation cannot be archived. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 29 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 16 15:31:29 2013.