Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 29-Nov-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Day 2\Chair\IRC_1_maw.chk ---------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g ---------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------- IRC_1_maw --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41273 0.00088 -0.27772 H 1.80439 0.0013 -1.27975 C 0.97832 -1.2056 0.25659 H 1.30224 -2.12487 -0.19922 H 0.82448 -1.27767 1.31731 C 0.97665 1.20672 0.25689 H 0.82203 1.27835 1.31752 H 1.29978 2.12661 -0.19824 C -1.41275 -0.00081 0.27766 H -1.80467 -0.00078 1.27957 C -0.9767 -1.20683 -0.25651 H -1.29994 -2.12653 0.19902 H -0.82263 -1.27872 -1.31721 C -0.97818 1.2056 -0.25688 H -0.82361 1.27749 -1.3175 H -1.30246 2.12504 0.19833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412728 0.000884 -0.277720 2 1 0 1.804392 0.001304 -1.279746 3 6 0 0.978317 -1.205601 0.256589 4 1 0 1.302242 -2.124865 -0.199218 5 1 0 0.824482 -1.277670 1.317306 6 6 0 0.976647 1.206724 0.256885 7 1 0 0.822035 1.278353 1.317518 8 1 0 1.299779 2.126614 -0.198240 9 6 0 -1.412747 -0.000813 0.277657 10 1 0 -1.804673 -0.000782 1.279572 11 6 0 -0.976701 -1.206835 -0.256508 12 1 0 -1.299942 -2.126527 0.199020 13 1 0 -0.822633 -1.278719 -1.317210 14 6 0 -0.978179 1.205599 -0.256876 15 1 0 -0.823612 1.277494 -1.317496 16 1 0 -1.302464 2.125044 0.198325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389174 2.121165 0.000000 4 H 2.130066 2.437271 1.075981 0.000000 5 H 2.127168 3.056252 1.074235 1.801621 0.000000 6 C 1.389252 2.121188 2.412326 3.378392 2.705525 7 H 2.127352 3.056413 2.705553 3.756724 2.556024 8 H 2.130212 2.437465 3.378441 4.251480 3.756586 9 C 2.879541 3.574282 2.677525 3.479968 2.777846 10 H 3.574469 4.424417 3.200487 4.043695 2.923068 11 C 2.677388 3.200170 2.021228 2.457568 2.392942 12 H 3.480192 4.043674 2.458024 2.632481 2.546429 13 H 2.777546 2.922519 2.392824 2.545774 3.107035 14 C 2.677351 3.199889 3.147285 4.036785 3.448806 15 H 2.777064 2.921727 3.448253 4.164835 4.023340 16 H 3.480078 4.043207 4.037146 5.000426 4.165871 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075988 1.801475 0.000000 9 C 2.677271 2.777017 3.479974 0.000000 10 H 3.199953 2.921852 4.043188 1.075843 0.000000 11 C 3.147127 3.448067 4.037033 1.389230 2.121236 12 H 4.036926 4.164976 5.000557 2.130157 2.437445 13 H 3.448566 4.023100 4.165695 2.127176 3.056272 14 C 2.021211 2.392651 2.457804 1.389246 2.121113 15 H 2.392617 3.106679 2.546080 2.127361 3.056343 16 H 2.457862 2.546168 2.632287 2.130193 2.437303 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074240 1.801543 0.000000 14 C 2.412434 3.378526 2.705612 0.000000 15 H 2.705739 3.756870 2.556213 1.074233 0.000000 16 H 3.378522 4.251572 3.756685 1.075987 1.801487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906479 4.0317252 2.4708663 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7386367494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 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) = -231.619322307 A.U. after 11 cycles Convg = 0.3155D-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= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03229 -0.95514 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50748 -0.50303 Alpha occ. eigenvalues -- -0.47900 -0.33695 -0.28116 Alpha virt. eigenvalues -- 0.14423 0.20654 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34102 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57363 0.88000 0.88833 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98268 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12136 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26115 1.28957 1.29580 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38372 1.40627 1.41951 1.43379 Alpha virt. eigenvalues -- 1.45967 1.48857 1.61266 1.62737 1.67675 Alpha virt. eigenvalues -- 1.77710 1.95794 2.00036 2.28240 2.30763 Alpha virt. eigenvalues -- 2.75370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303567 0.407684 0.438433 -0.044506 -0.049758 0.438477 2 H 0.407684 0.468734 -0.042377 -0.002380 0.002275 -0.042379 3 C 0.438433 -0.042377 5.372714 0.387656 0.397084 -0.112828 4 H -0.044506 -0.002380 0.387656 0.471767 -0.024064 0.003386 5 H -0.049758 0.002275 0.397084 -0.024064 0.474354 0.000551 6 C 0.438477 -0.042379 -0.112828 0.003386 0.000551 5.372765 7 H -0.049733 0.002274 0.000557 -0.000042 0.001855 0.397068 8 H -0.044482 -0.002377 0.003384 -0.000062 -0.000042 0.387649 9 C -0.052552 0.000010 -0.055662 0.001080 -0.006367 -0.055700 10 H 0.000010 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055692 0.000219 0.093375 -0.010539 -0.020941 -0.018451 12 H 0.001080 -0.000016 -0.010521 -0.000290 -0.000561 0.000187 13 H -0.006371 0.000396 -0.020954 -0.000562 0.000955 0.000460 14 C -0.055698 0.000214 -0.018445 0.000187 0.000459 0.093374 15 H -0.006378 0.000398 0.000460 -0.000011 -0.000005 -0.020966 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010525 7 8 9 10 11 12 1 C -0.049733 -0.044482 -0.052552 0.000010 -0.055692 0.001080 2 H 0.002274 -0.002377 0.000010 0.000004 0.000219 -0.000016 3 C 0.000557 0.003384 -0.055662 0.000218 0.093375 -0.010521 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010539 -0.000290 5 H 0.001855 -0.000042 -0.006367 0.000396 -0.020941 -0.000561 6 C 0.397068 0.387649 -0.055700 0.000215 -0.018451 0.000187 7 H 0.474386 -0.024080 -0.006376 0.000397 0.000461 -0.000011 8 H -0.024080 0.471766 0.001080 -0.000016 0.000187 0.000000 9 C -0.006376 0.001080 5.303514 0.407679 0.438442 -0.044492 10 H 0.000397 -0.000016 0.407679 0.468741 -0.042368 -0.002380 11 C 0.000461 0.000187 0.438442 -0.042368 5.372723 0.387651 12 H -0.000011 0.000000 -0.044492 -0.002380 0.387651 0.471789 13 H -0.000005 -0.000011 -0.049764 0.002275 0.397079 -0.024081 14 C -0.020963 -0.010533 0.438465 -0.042393 -0.112790 0.003384 15 H 0.000957 -0.000562 -0.049731 0.002275 0.000557 -0.000042 16 H -0.000561 -0.000289 -0.044488 -0.002378 0.003383 -0.000062 13 14 15 16 1 C -0.006371 -0.055698 -0.006378 0.001080 2 H 0.000396 0.000214 0.000398 -0.000016 3 C -0.020954 -0.018445 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000955 0.000459 -0.000005 -0.000011 6 C 0.000460 0.093374 -0.020966 -0.010525 7 H -0.000005 -0.020963 0.000957 -0.000561 8 H -0.000011 -0.010533 -0.000562 -0.000289 9 C -0.049764 0.438465 -0.049731 -0.044488 10 H 0.002275 -0.042393 0.002275 -0.002378 11 C 0.397079 -0.112790 0.000557 0.003383 12 H -0.024081 0.003384 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001855 -0.000042 14 C 0.000552 5.372778 0.397070 0.387651 15 H 0.001855 0.397070 0.474385 -0.024081 16 H -0.000042 0.387651 -0.024081 0.471767 Mulliken atomic charges: 1 1 C -0.225161 2 H 0.207338 3 C -0.433281 4 H 0.218396 5 H 0.223818 6 C -0.433282 7 H 0.223814 8 H 0.218389 9 C -0.225138 10 H 0.207342 11 C -0.433296 12 H 0.218364 13 H 0.223805 14 C -0.433311 15 H 0.223818 16 H 0.218385 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017823 3 C 0.008933 6 C 0.008920 9 C -0.017796 11 C 0.008873 14 C 0.008892 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212247 2 H 0.027427 3 C 0.084175 4 H 0.017965 5 H -0.009688 6 C 0.084169 7 H -0.009710 8 H 0.017960 9 C -0.212160 10 H 0.027412 11 C 0.084144 12 H 0.017943 13 H -0.009730 14 C 0.084077 15 H -0.009706 16 H 0.017969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184820 2 H 0.000000 3 C 0.092452 4 H 0.000000 5 H 0.000000 6 C 0.092420 7 H 0.000000 8 H 0.000000 9 C -0.184748 10 H 0.000000 11 C 0.092356 12 H 0.000000 13 H 0.000000 14 C 0.092340 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.0116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3716 YY= -35.6423 ZZ= -36.8761 XY= -0.0053 XZ= -2.0250 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3210 ZZ= 2.0872 XY= -0.0053 XZ= -2.0250 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 0.0034 ZZZ= 0.0001 XYY= -0.0012 XXY= 0.0007 XXZ= 0.0016 XZZ= 0.0012 YZZ= -0.0012 YYZ= -0.0009 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8297 YYYY= -308.2277 ZZZZ= -86.4928 XXXY= -0.0354 XXXZ= -13.2423 YYYX= -0.0080 YYYZ= -0.0046 ZZZX= -2.6526 ZZZY= -0.0019 XXYY= -111.5065 XXZZ= -73.4894 YYZZ= -68.8242 XXYZ= -0.0026 YYXZ= -4.0265 ZZXY= -0.0028 N-N= 2.317386367494D+02 E-N=-1.001817697474D+03 KE= 2.312260740250D+02 Exact polarizability: 64.167 -0.005 70.955 -5.791 -0.003 49.767 Approx polarizability: 63.863 -0.005 69.212 -7.391 -0.005 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045877 0.000072265 -0.000043437 2 1 0.000002368 0.000001239 -0.000001270 3 6 -0.000075316 -0.000036384 0.000008317 4 1 0.000009558 -0.000008765 0.000022100 5 1 -0.000026737 -0.000020001 -0.000004984 6 6 -0.000042212 0.000004160 0.000008186 7 1 0.000009290 -0.000008994 0.000004241 8 1 -0.000008318 -0.000003870 -0.000008920 9 6 0.000046507 0.000033990 0.000040254 10 1 -0.000000739 -0.000012024 0.000010122 11 6 0.000012727 -0.000003947 -0.000018135 12 1 0.000027275 0.000019830 -0.000005574 13 1 0.000028543 -0.000012022 0.000004189 14 6 0.000064119 -0.000014546 -0.000018815 15 1 -0.000007326 -0.000007584 -0.000003606 16 1 0.000006136 -0.000003346 0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075316 RMS 0.000026236 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 0.3144 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 1.412727 -0.006053 -0.277725 2 1 0 1.804364 -0.001572 -1.279760 3 6 0 1.001085 -1.202100 0.259804 4 1 0 1.302148 -2.125974 -0.201381 5 1 0 0.813932 -1.275271 1.314508 6 6 0 0.953866 1.210200 0.253664 7 1 0 0.832562 1.280754 1.320330 8 1 0 1.299862 2.125507 -0.196067 9 6 0 -1.412747 -0.007752 0.277658 10 1 0 -1.804667 -0.003657 1.279574 11 6 0 -0.999482 -1.203364 -0.259728 12 1 0 -1.299876 -2.127640 0.201182 13 1 0 -0.812095 -1.276315 -1.314410 14 6 0 -0.955410 1.209099 -0.253657 15 1 0 -0.834157 1.279882 -1.320314 16 1 0 -1.302543 2.123934 0.196154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.374378 2.111109 0.000000 4 H 2.124175 2.434791 1.075581 0.000000 5 H 2.122422 3.055076 1.073676 1.805539 0.000000 6 C 1.404350 2.131461 2.412769 3.385029 2.706018 7 H 2.132192 3.057651 2.705121 3.760573 2.556099 8 H 2.136108 2.439955 3.371951 4.251485 3.752766 9 C 2.879541 3.574268 2.693208 3.476636 2.764012 10 H 3.574466 4.424398 3.216899 4.043484 2.911234 11 C 2.693071 3.216570 2.066926 2.480346 2.402470 12 H 3.476880 4.043471 2.480823 2.632981 2.536575 13 H 2.763714 2.910675 2.402349 2.535897 3.091144 14 C 2.661813 3.183546 3.147284 4.027657 3.429549 15 H 2.790897 2.933524 3.467726 4.173208 4.023343 16 H 3.483404 4.043387 4.046389 5.000418 4.157497 6 7 8 9 10 6 C 0.000000 7 H 1.075857 0.000000 8 H 1.076921 1.797620 0.000000 9 C 2.661736 2.790847 3.483311 0.000000 10 H 3.183621 2.933657 4.043384 1.075851 0.000000 11 C 3.147131 3.467536 4.046284 1.374430 2.111178 12 H 4.027813 4.173360 5.000570 2.124267 2.434964 13 H 3.429319 4.023102 4.157336 2.122431 3.055096 14 C 1.975528 2.383152 2.435030 1.404343 2.131387 15 H 2.383126 3.122651 2.555982 2.132201 3.057577 16 H 2.435078 2.556052 2.631797 2.136089 2.439789 11 12 13 14 15 11 C 0.000000 12 H 1.075621 0.000000 13 H 1.073681 1.805464 0.000000 14 C 2.412873 3.385168 2.706108 0.000000 15 H 2.705307 3.760724 2.556300 1.075857 0.000000 16 H 3.372030 4.251578 3.752871 1.076919 1.797633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905479 4.0308927 2.4705377 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7374195700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620548080 A.U. after 10 cycles Convg = 0.7777D-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 3.30D+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= 7.85D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.37 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 0.000016436 -0.003481736 -0.000397600 2 1 0.000051192 -0.000132140 0.000013029 3 6 0.012472651 0.001197162 0.002199741 4 1 0.000068852 0.000081325 0.000011791 5 1 -0.000519344 0.000139951 -0.000501965 6 6 -0.012726279 0.002336038 -0.001536017 7 1 0.000408841 0.000058408 -0.000247852 8 1 -0.000012745 -0.000197018 0.000157174 9 6 -0.000011674 -0.003521420 0.000393864 10 1 -0.000050179 -0.000145381 -0.000004572 11 6 -0.012536218 0.001213413 -0.002210075 12 1 -0.000033055 0.000109403 0.000004974 13 1 0.000521042 0.000148052 0.000501494 14 6 0.012746562 0.002331140 0.001525835 15 1 -0.000407328 0.000059306 0.000248612 16 1 0.000011244 -0.000196503 -0.000158431 ------------------------------------------------------------------- Cartesian Forces: Max 0.012746562 RMS 0.003796782 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # 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 1.412613 -0.012535 -0.278203 2 1 0 1.805961 -0.004222 -1.279507 3 6 0 1.023724 -1.199430 0.263165 4 1 0 1.304677 -2.126926 -0.202227 5 1 0 0.802234 -1.272677 1.310324 6 6 0 0.930834 1.214062 0.250292 7 1 0 0.840585 1.282695 1.321346 8 1 0 1.300174 2.124144 -0.193525 9 6 0 -1.412629 -0.014258 0.278152 10 1 0 -1.806150 -0.006418 1.279392 11 6 0 -1.022175 -1.200685 -0.263120 12 1 0 -1.302071 -2.128514 0.202259 13 1 0 -0.800490 -1.273701 -1.310251 14 6 0 -0.932359 1.212955 -0.250290 15 1 0 -0.842168 1.281772 -1.321337 16 1 0 -1.302837 2.122553 0.193576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.361262 2.102440 0.000000 4 H 2.118507 2.432630 1.075069 0.000000 5 H 2.117531 3.053468 1.072830 1.808314 0.000000 6 C 1.419844 2.142510 2.415313 3.392157 2.706303 7 H 2.136210 3.058193 2.704484 3.763266 2.555684 8 H 2.141310 2.442359 3.366175 4.251081 3.748053 9 C 2.879501 3.575713 2.709367 3.475325 2.748565 10 H 3.575832 4.426659 3.234839 4.045862 2.899661 11 C 2.709265 3.234643 2.112505 2.505169 2.410264 12 H 3.475302 4.045752 2.505240 2.637944 2.527521 13 H 2.748361 2.899329 2.410168 2.527338 3.071829 14 C 2.646034 3.168470 3.147935 4.020130 3.409207 15 H 2.801320 2.944167 3.485478 4.180977 4.019316 16 H 3.486379 4.044473 4.056266 5.001385 4.148015 6 7 8 9 10 6 C 0.000000 7 H 1.077039 0.000000 8 H 1.077792 1.792789 0.000000 9 C 2.646010 2.801306 3.486337 0.000000 10 H 3.168549 2.944280 4.044506 1.075826 0.000000 11 C 3.147831 3.485339 4.056185 1.361263 2.102435 12 H 4.020073 4.180871 5.001343 2.118504 2.432612 13 H 3.409068 4.019153 4.147918 2.117530 3.053458 14 C 1.929268 2.370282 2.411990 1.419846 2.142500 15 H 2.370262 3.132959 2.563432 2.136232 3.058183 16 H 2.412024 2.563491 2.631638 2.141301 2.442302 11 12 13 14 15 11 C 0.000000 12 H 1.075075 0.000000 13 H 1.072828 1.808308 0.000000 14 C 2.415345 3.392183 2.706356 0.000000 15 H 2.704592 3.763364 2.555836 1.077038 0.000000 16 H 3.366192 4.251076 3.748118 1.077793 1.792788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882259 4.0291864 2.4689763 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7280063716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623969228 A.U. after 10 cycles Convg = 0.7774D-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= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011720 -0.005629837 -0.000699880 2 1 0.000162192 -0.000213556 0.000034859 3 6 0.022639058 0.001889828 0.003941159 4 1 0.000352075 0.000017143 0.000005617 5 1 -0.000833465 0.000256103 -0.000679819 6 6 -0.022938275 0.003803579 -0.003352837 7 1 0.000529869 0.000135493 -0.000226948 8 1 -0.000089845 -0.000251746 0.000246988 9 6 0.000018391 -0.005631241 0.000706473 10 1 -0.000158999 -0.000214521 -0.000032843 11 6 -0.022651229 0.001857364 -0.003945788 12 1 -0.000347777 0.000020327 -0.000005739 13 1 0.000830712 0.000256973 0.000677716 14 6 0.022937883 0.003822885 0.003351916 15 1 -0.000530136 0.000133072 0.000226872 16 1 0.000091266 -0.000251864 -0.000247745 ------------------------------------------------------------------- Cartesian Forces: Max 0.022938275 RMS 0.006824876 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62857 # 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 1.412532 -0.018115 -0.278893 2 1 0 1.808435 -0.006381 -1.279103 3 6 0 1.046624 -1.197484 0.266849 4 1 0 1.310524 -2.127756 -0.202101 5 1 0 0.791928 -1.270073 1.305728 6 6 0 0.907713 1.217721 0.246629 7 1 0 0.845853 1.284373 1.321047 8 1 0 1.299006 2.122606 -0.191207 9 6 0 -1.412542 -0.019840 0.278849 10 1 0 -1.808592 -0.008584 1.279005 11 6 0 -1.045084 -1.198768 -0.266810 12 1 0 -1.307889 -2.129350 0.202142 13 1 0 -0.790212 -1.271084 -1.305664 14 6 0 -0.909240 1.216636 -0.246628 15 1 0 -0.847441 1.283427 -1.321041 16 1 0 -1.301655 2.121015 0.191251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075777 0.000000 3 C 1.350050 2.095006 0.000000 4 H 2.113502 2.430654 1.074692 0.000000 5 H 2.112718 3.051485 1.072105 1.810555 0.000000 6 C 1.434680 2.153505 2.419281 3.399387 2.706329 7 H 2.139488 3.058332 2.703934 3.765438 2.555062 8 H 2.145521 2.444508 3.361027 4.250391 3.742755 9 C 2.879605 3.578000 2.726625 3.477026 2.734457 10 H 3.578098 4.430216 3.254259 4.051352 2.890463 11 C 2.726530 3.254089 2.158712 2.533002 2.419210 12 H 3.476982 4.051242 2.533041 2.649435 2.522993 13 H 2.734278 2.890181 2.419128 2.522862 3.053283 14 C 2.629882 3.153971 3.149133 4.014262 3.389323 15 H 2.808480 2.952802 3.501970 4.188676 4.013454 16 H 3.487653 4.044801 4.066025 5.003025 4.138192 6 7 8 9 10 6 C 0.000000 7 H 1.078259 0.000000 8 H 1.078715 1.787427 0.000000 9 C 2.629863 2.808468 3.487623 0.000000 10 H 3.154036 2.952894 4.044831 1.075777 0.000000 11 C 3.149041 3.501846 4.065956 1.350052 2.095001 12 H 4.014195 4.188563 5.002974 2.113497 2.430635 13 H 3.389206 4.013313 4.138112 2.112720 3.051478 14 C 1.882717 2.354261 2.387510 1.434682 2.153498 15 H 2.354245 3.138132 2.566705 2.139507 3.058324 16 H 2.387533 2.566749 2.628634 2.145513 2.444460 11 12 13 14 15 11 C 0.000000 12 H 1.074693 0.000000 13 H 1.072103 1.810549 0.000000 14 C 2.419305 3.399403 2.706377 0.000000 15 H 2.704026 3.765520 2.555198 1.078259 0.000000 16 H 3.361042 4.250383 3.742815 1.078716 1.787426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848946 4.0253137 2.4661603 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7074274733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628961935 A.U. after 11 cycles Convg = 0.3466D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.47D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 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 -0.000112633 -0.006009187 -0.001174500 2 1 0.000313558 -0.000202824 0.000058976 3 6 0.029198014 0.001602716 0.005326405 4 1 0.000880055 -0.000032027 0.000126044 5 1 -0.000924048 0.000291976 -0.000777557 6 6 -0.029413014 0.004477115 -0.004774070 7 1 0.000354563 0.000151406 -0.000301403 8 1 -0.000289999 -0.000272702 0.000260698 9 6 0.000121027 -0.006011441 0.001180561 10 1 -0.000311088 -0.000203490 -0.000057611 11 6 -0.029206446 0.001565366 -0.005331561 12 1 -0.000878524 -0.000033059 -0.000125545 13 1 0.000921622 0.000293021 0.000776648 14 6 0.029410725 0.004505961 0.004772877 15 1 -0.000355158 0.000149523 0.000301246 16 1 0.000291348 -0.000272354 -0.000261208 ------------------------------------------------------------------- Cartesian Forces: Max 0.029413014 RMS 0.008737276 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94280 # 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 1.412370 -0.022587 -0.279839 2 1 0 1.811883 -0.007770 -1.278519 3 6 0 1.069718 -1.196307 0.270889 4 1 0 1.320912 -2.128561 -0.200488 5 1 0 0.783434 -1.267773 1.300995 6 6 0 0.884613 1.221032 0.242647 7 1 0 0.847876 1.285703 1.319503 8 1 0 1.295729 2.121048 -0.189322 9 6 0 -1.412373 -0.024314 0.279799 10 1 0 -1.812021 -0.009979 1.278432 11 6 0 -1.068184 -1.197620 -0.270854 12 1 0 -1.318266 -2.130169 0.200533 13 1 0 -0.781738 -1.268773 -1.300935 14 6 0 -0.886142 1.219971 -0.242647 15 1 0 -0.849470 1.284743 -1.319499 16 1 0 -1.298368 2.119461 0.189361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075729 0.000000 3 C 1.341018 2.089041 0.000000 4 H 2.109451 2.429188 1.074427 0.000000 5 H 2.108336 3.049460 1.071533 1.812261 0.000000 6 C 1.448485 2.164193 2.424580 3.406831 2.706379 7 H 2.142002 3.058120 2.703549 3.767139 2.554356 8 H 2.148714 2.446351 3.356742 4.249698 3.737325 9 C 2.879648 3.581125 2.744890 3.482726 2.722242 10 H 3.581210 4.435164 3.275200 4.060894 2.884257 11 C 2.744801 3.275045 2.205473 2.565030 2.429839 12 H 3.482676 4.060789 2.565057 2.669472 2.524260 13 H 2.722081 2.884007 2.429767 2.524154 3.036413 14 C 2.613139 3.140019 3.150794 4.010677 3.370339 15 H 2.811747 2.958896 3.516848 4.196830 4.006082 16 H 3.486634 4.043939 4.075388 5.005826 4.128314 6 7 8 9 10 6 C 0.000000 7 H 1.079421 0.000000 8 H 1.079649 1.781832 0.000000 9 C 2.613123 2.811736 3.486613 0.000000 10 H 3.140075 2.958975 4.043969 1.075728 0.000000 11 C 3.150711 3.516734 4.075327 1.341019 2.089036 12 H 4.010611 4.196719 5.005777 2.109446 2.429169 13 H 3.370237 4.005956 4.128249 2.108340 3.049455 14 C 1.836052 2.334835 2.361217 1.448486 2.164188 15 H 2.334824 3.137725 2.564875 2.142018 3.058113 16 H 2.361233 2.564905 2.621591 2.148708 2.446309 11 12 13 14 15 11 C 0.000000 12 H 1.074427 0.000000 13 H 1.071532 1.812256 0.000000 14 C 2.424599 3.406842 2.706422 0.000000 15 H 2.703631 3.767212 2.554481 1.079421 0.000000 16 H 3.356756 4.249691 3.737381 1.079650 1.781831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806981 4.0192684 2.4621995 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6758265988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634828442 A.U. after 11 cycles Convg = 0.3007D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.39D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.58 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 -0.000287332 -0.005139340 -0.001599615 2 1 0.000461490 -0.000112163 0.000087330 3 6 0.032396756 0.000875067 0.006260184 4 1 0.001562150 -0.000066498 0.000310380 5 1 -0.000775612 0.000258208 -0.000796335 6 6 -0.032073142 0.004326929 -0.005694544 7 1 0.000001422 0.000126436 -0.000400771 8 1 -0.000573911 -0.000262649 0.000218340 9 6 0.000295048 -0.005140904 0.001605086 10 1 -0.000459562 -0.000112886 -0.000086228 11 6 -0.032403162 0.000833430 -0.006264399 12 1 -0.001561209 -0.000068582 -0.000310223 13 1 0.000773734 0.000259261 0.000795697 14 6 0.032070299 0.004360418 0.005693228 15 1 -0.000002002 0.000125231 0.000400634 16 1 0.000575034 -0.000261957 -0.000218764 ------------------------------------------------------------------- Cartesian Forces: Max 0.032403162 RMS 0.009581571 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25700 # 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 1.412084 -0.025935 -0.281005 2 1 0 1.816312 -0.008140 -1.277702 3 6 0 1.093062 -1.195787 0.275265 4 1 0 1.336776 -2.129291 -0.197197 5 1 0 0.777333 -1.266051 1.296360 6 6 0 0.861864 1.223856 0.238411 7 1 0 0.846592 1.286623 1.316930 8 1 0 1.290105 2.119601 -0.187961 9 6 0 -1.412082 -0.027662 0.280969 10 1 0 -1.816435 -0.010356 1.277622 11 6 0 -1.091531 -1.197130 -0.275233 12 1 0 -1.334123 -2.130921 0.197242 13 1 0 -0.775650 -1.267043 -1.296303 14 6 0 -0.863395 1.222818 -0.238411 15 1 0 -0.848190 1.285655 -1.316928 16 1 0 -1.292736 2.118020 0.187997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.334078 2.084538 0.000000 4 H 2.106372 2.428317 1.074266 0.000000 5 H 2.104490 3.047558 1.071100 1.813524 0.000000 6 C 1.460997 2.174254 2.430942 3.414511 2.706665 7 H 2.143825 3.057594 2.703363 3.768465 2.553696 8 H 2.151014 2.447797 3.353386 4.249158 3.732129 9 C 2.879537 3.585019 2.764108 3.493093 2.712594 10 H 3.585094 4.441456 3.297747 4.075256 2.881797 11 C 2.764023 3.297604 2.252886 2.602247 2.442807 12 H 3.493041 4.075156 2.602266 2.699867 2.532648 13 H 2.712446 2.881571 2.442742 2.532558 3.022195 14 C 2.595959 3.126693 3.152972 4.009873 3.352907 15 H 2.811093 2.962265 3.530026 4.205916 3.997850 16 H 3.483182 4.041659 4.084233 5.010225 4.118931 6 7 8 9 10 6 C 0.000000 7 H 1.080452 0.000000 8 H 1.080529 1.776303 0.000000 9 C 2.595946 2.811080 3.483167 0.000000 10 H 3.126743 2.962332 4.041688 1.075695 0.000000 11 C 3.152896 3.529920 4.084179 1.334079 2.084533 12 H 4.009810 4.205808 5.010179 2.106367 2.428300 13 H 3.352816 3.997733 4.118874 2.104494 3.047554 14 C 1.789938 2.312404 2.333308 1.460998 2.174250 15 H 2.312397 3.132011 2.557799 2.143840 3.057586 16 H 2.333318 2.557819 2.610060 2.151009 2.447760 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.071099 1.813520 0.000000 14 C 2.430957 3.414520 2.706703 0.000000 15 H 2.703436 3.768531 2.553811 1.080452 0.000000 16 H 3.353399 4.249153 3.732181 1.080530 1.776303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761216 4.0103465 2.4570282 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6313787160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640981073 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.31D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 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 -0.000491057 -0.003722146 -0.001859648 2 1 0.000579729 0.000025398 0.000119778 3 6 0.033073689 0.000177954 0.006690993 4 1 0.002272393 -0.000070486 0.000510348 5 1 -0.000472856 0.000166540 -0.000741750 6 6 -0.031476611 0.003576774 -0.006021965 7 1 -0.000372534 0.000077025 -0.000467345 8 1 -0.000843913 -0.000224966 0.000150016 9 6 0.000497230 -0.003723105 0.001864522 10 1 -0.000578299 0.000024589 -0.000118871 11 6 -0.033078437 0.000135434 -0.006694424 12 1 -0.002271765 -0.000073520 -0.000510393 13 1 0.000471446 0.000167311 0.000741268 14 6 0.031474143 0.003610674 0.006020647 15 1 0.000372074 0.000076477 0.000467222 16 1 0.000844768 -0.000223953 -0.000150398 ------------------------------------------------------------------- Cartesian Forces: Max 0.033078437 RMS 0.009582995 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= -0.0033265765 Current lowest Hessian eigenvalue = 0.0004311837 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57119 # 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 1.411666 -0.028242 -0.282332 2 1 0 1.821702 -0.007295 -1.276580 3 6 0 1.116804 -1.195728 0.279929 4 1 0 1.358870 -2.129780 -0.192136 5 1 0 0.774080 -1.265180 1.292017 6 6 0 0.839945 1.226075 0.234068 7 1 0 0.842368 1.287059 1.313660 8 1 0 1.282320 2.118350 -0.187098 9 6 0 -1.411660 -0.029970 0.282299 10 1 0 -1.821815 -0.009517 1.276507 11 6 0 -1.115276 -1.197103 -0.279899 12 1 0 -1.356213 -2.131439 0.192181 13 1 0 -0.772407 -1.266166 -1.291963 14 6 0 -0.841478 1.225061 -0.234070 15 1 0 -0.843969 1.286088 -1.313659 16 1 0 -1.284945 2.116779 0.187130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.328949 2.081340 0.000000 4 H 2.104135 2.427998 1.074195 0.000000 5 H 2.101215 3.045895 1.070797 1.814448 0.000000 6 C 1.472021 2.183370 2.438008 3.422381 2.707387 7 H 2.145066 3.056761 2.703359 3.769481 2.553244 8 H 2.152594 2.448728 3.350914 4.248823 3.727515 9 C 2.879233 3.589602 2.784264 3.508579 2.706054 10 H 3.589670 4.448985 3.322009 4.095019 2.883678 11 C 2.784184 3.321875 2.301215 2.645560 2.458703 12 H 3.508526 4.094922 2.645575 2.742148 2.549155 13 H 2.705917 2.883469 2.458642 2.549076 3.011407 14 C 2.578712 3.114170 3.155833 4.012262 3.337704 15 H 2.806954 2.963109 3.541690 4.216452 3.989561 16 H 3.477531 4.037993 4.092641 5.016658 4.110718 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081311 1.771123 0.000000 9 C 2.578701 2.806940 3.477520 0.000000 10 H 3.114215 2.963167 4.038021 1.075684 0.000000 11 C 3.155763 3.541590 4.092592 1.328950 2.081335 12 H 4.012202 4.216350 5.016615 2.104131 2.427983 13 H 3.337621 3.989452 4.110667 2.101219 3.045892 14 C 1.745377 2.287935 2.304493 1.472022 2.183366 15 H 2.287931 3.121944 2.546155 2.145079 3.056753 16 H 2.304500 2.546167 2.594398 2.152590 2.448695 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 H 1.070795 1.814444 0.000000 14 C 2.438020 3.422388 2.707419 0.000000 15 H 2.703425 3.769542 2.553349 1.081315 0.000000 16 H 3.350927 4.248819 3.727563 1.081311 1.771123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718202 3.9973759 2.4504591 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5694619029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646989898 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-14 2.32D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628846 -0.002296904 -0.001915679 2 1 0.000656118 0.000173608 0.000154165 3 6 0.032099111 -0.000229776 0.006656602 4 1 0.002896054 -0.000031156 0.000683591 5 1 -0.000108446 0.000041144 -0.000640544 6 6 -0.028346962 0.002510271 -0.005724738 7 1 -0.000644605 0.000014982 -0.000473515 8 1 -0.001009088 -0.000175210 0.000088036 9 6 0.000633369 -0.002297424 0.001919973 10 1 -0.000655132 0.000172733 -0.000153412 11 6 -0.032102724 -0.000271003 -0.006659386 12 1 -0.002895675 -0.000034992 -0.000683754 13 1 0.000107457 0.000041495 0.000640160 14 6 0.028345371 0.002541307 0.005723494 15 1 0.000644311 0.000014928 0.000473407 16 1 0.001009686 -0.000174003 -0.000088397 ------------------------------------------------------------------- Cartesian Forces: Max 0.032102724 RMS 0.008986849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88535 # 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 1.411175 -0.029649 -0.283749 2 1 0 1.828035 -0.005106 -1.275082 3 6 0 1.141202 -1.195905 0.284822 4 1 0 1.387787 -2.129741 -0.185321 5 1 0 0.774036 -1.265398 1.288099 6 6 0 0.819507 1.227596 0.229857 7 1 0 0.835961 1.286907 1.310106 8 1 0 1.273007 2.117305 -0.186572 9 6 0 -1.411166 -0.031377 0.283719 10 1 0 -1.828140 -0.007337 1.275016 11 6 0 -1.139677 -1.197310 -0.284794 12 1 0 -1.385128 -2.131438 0.185364 13 1 0 -0.772372 -1.266381 -1.288047 14 6 0 -0.821040 1.226605 -0.229859 15 1 0 -0.837564 1.285937 -1.310106 16 1 0 -1.275628 2.115744 0.186601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325259 2.079193 0.000000 4 H 2.102527 2.428059 1.074192 0.000000 5 H 2.098506 3.044527 1.070609 1.815143 0.000000 6 C 1.481393 2.191237 2.445376 3.430309 2.708682 7 H 2.145825 3.055602 2.703467 3.770185 2.553151 8 H 2.153589 2.448987 3.349171 4.248597 3.723749 9 C 2.878825 3.594853 2.805478 3.529485 2.703090 10 H 3.594914 4.457647 3.348159 4.120603 2.890365 11 C 2.805402 3.348034 2.350930 2.695811 2.478089 12 H 3.529433 4.120510 2.695822 2.797583 2.574498 13 H 2.702961 2.890172 2.478033 2.574428 3.004647 14 C 2.562004 3.102773 3.159722 4.018203 3.325439 15 H 2.800180 2.961999 3.552302 4.228970 3.982114 16 H 3.470281 4.033267 4.100943 5.025560 4.104454 6 7 8 9 10 6 C 0.000000 7 H 1.082001 0.000000 8 H 1.081969 1.766526 0.000000 9 C 2.561994 2.800165 3.470273 0.000000 10 H 3.102813 2.962049 4.033293 1.075693 0.000000 11 C 3.159658 3.552209 4.100898 1.325259 2.079189 12 H 4.018146 4.228873 5.025518 2.102524 2.428046 13 H 3.325362 3.982012 4.104407 2.098509 3.044525 14 C 1.703741 2.262914 2.276017 1.481394 2.191235 15 H 2.262913 3.109051 2.531405 2.145837 3.055594 16 H 2.276021 2.531411 2.575811 2.153586 2.448957 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070608 1.815140 0.000000 14 C 2.445386 3.430314 2.708710 0.000000 15 H 2.703526 3.770240 2.553247 1.082001 0.000000 16 H 3.349183 4.248594 3.723792 1.081970 1.766525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685094 3.9786135 2.4421111 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4786845059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652565916 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.63D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584297 -0.001140105 -0.001787215 2 1 0.000688765 0.000302733 0.000184961 3 6 0.030144112 -0.000309969 0.006249655 4 1 0.003348686 0.000055660 0.000802823 5 1 0.000248320 -0.000091051 -0.000519141 6 6 -0.023436543 0.001373816 -0.004861532 7 1 -0.000755871 -0.000052292 -0.000417493 8 1 -0.001019368 -0.000130207 0.000054717 9 6 0.000587428 -0.001140485 0.001790936 10 1 -0.000688153 0.000301828 -0.000184334 11 6 -0.030147099 -0.000348608 -0.006251910 12 1 -0.003348556 0.000051259 -0.000803047 13 1 -0.000248940 -0.000091150 0.000518825 14 6 0.023436003 0.001399639 0.004860419 15 1 0.000755755 -0.000052076 0.000417398 16 1 0.001019757 -0.000128994 -0.000055064 ------------------------------------------------------------------- Cartesian Forces: Max 0.030147099 RMS 0.008016133 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19946 # 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 1.410784 -0.030309 -0.285176 2 1 0 1.835289 -0.001527 -1.273169 3 6 0 1.166565 -1.196096 0.289881 4 1 0 1.423871 -2.128782 -0.176886 5 1 0 0.777547 -1.266889 1.284702 6 6 0 0.801381 1.228350 0.226092 7 1 0 0.828419 1.286017 1.306733 8 1 0 1.263203 2.116397 -0.186090 9 6 0 -1.410772 -0.032038 0.285149 10 1 0 -1.835390 -0.003768 1.273109 11 6 0 -1.165042 -1.197534 -0.289855 12 1 0 -1.421211 -2.130527 0.176926 13 1 0 -0.775887 -1.267875 -1.284653 14 6 0 -0.802915 1.227379 -0.226095 15 1 0 -0.830022 1.285050 -1.306735 16 1 0 -1.265821 2.114848 0.186115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.322646 2.077814 0.000000 4 H 2.101306 2.428233 1.074236 0.000000 5 H 2.096338 3.043462 1.070521 1.815719 0.000000 6 C 1.488955 2.197578 2.452624 3.438055 2.710616 7 H 2.146169 3.054089 2.703557 3.770484 2.553508 8 H 2.154053 2.448393 3.347909 4.248229 3.720983 9 C 2.878620 3.600861 2.828024 3.555983 2.704201 10 H 3.600916 4.467373 3.376405 4.152222 2.902249 11 C 2.827953 3.376289 2.402600 2.753626 2.501538 12 H 3.555931 4.152133 2.753635 2.866998 2.609133 13 H 2.704081 2.902070 2.501485 2.609070 3.002456 14 C 2.546710 3.093007 3.165171 4.028004 3.316887 15 H 2.791946 2.959779 3.562531 4.243918 3.976457 16 H 3.462373 4.028081 4.109698 5.037321 4.101023 6 7 8 9 10 6 C 0.000000 7 H 1.082517 0.000000 8 H 1.082497 1.762693 0.000000 9 C 2.546701 2.791931 3.462366 0.000000 10 H 3.093044 2.959823 4.028105 1.075715 0.000000 11 C 3.165112 3.562444 4.109657 1.322646 2.077811 12 H 4.027951 4.243828 5.037283 2.101304 2.428222 13 H 3.316815 3.976361 4.100978 2.096342 3.043461 14 C 1.666806 2.239253 2.249621 1.488957 2.197576 15 H 2.239252 3.095262 2.515666 2.146179 3.054081 16 H 2.249623 2.515668 2.556267 2.154051 2.448366 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070520 1.815716 0.000000 14 C 2.452632 3.438059 2.710639 0.000000 15 H 2.703610 3.770533 2.553594 1.082517 0.000000 16 H 3.347921 4.248227 3.721022 1.082497 1.762693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668753 3.9518199 2.4313968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3382314439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657543495 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.66D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 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 -0.000260747 -0.000338457 -0.001523390 2 1 0.000682400 0.000393170 0.000204767 3 6 0.027664097 -0.000155571 0.005580081 4 1 0.003577813 0.000181452 0.000855813 5 1 0.000555707 -0.000206124 -0.000396046 6 6 -0.017603581 0.000354941 -0.003605599 7 1 -0.000711401 -0.000119176 -0.000315563 8 1 -0.000878653 -0.000099509 0.000057928 9 6 0.000262852 -0.000339097 0.001526548 10 1 -0.000682081 0.000392270 -0.000204245 11 6 -0.027666813 -0.000190927 -0.005581900 12 1 -0.003577943 0.000176782 -0.000856053 13 1 -0.000556026 -0.000206633 0.000395783 14 6 0.017604029 0.000374253 0.003604654 15 1 0.000711451 -0.000118904 0.000315482 16 1 0.000878895 -0.000098470 -0.000058258 ------------------------------------------------------------------- Cartesian Forces: Max 0.027666813 RMS 0.006886669 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51347 # 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 1.410814 -0.030375 -0.286524 2 1 0 1.843398 0.003364 -1.270879 3 6 0 1.193078 -1.196116 0.295001 4 1 0 1.466812 -2.126488 -0.167167 5 1 0 0.784929 -1.269726 1.281916 6 6 0 0.786477 1.228309 0.223125 7 1 0 0.820915 1.284212 1.304012 8 1 0 1.254195 2.115514 -0.185259 9 6 0 -1.410801 -0.032105 0.286500 10 1 0 -1.843496 0.001113 1.270823 11 6 0 -1.191558 -1.197588 -0.294977 12 1 0 -1.464154 -2.128288 0.167204 13 1 0 -0.783272 -1.270719 -1.281869 14 6 0 -0.788009 1.227354 -0.223129 15 1 0 -0.822517 1.283247 -1.304014 16 1 0 -1.256811 2.113975 0.185280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320808 2.076933 0.000000 4 H 2.100255 2.428223 1.074300 0.000000 5 H 2.094690 3.042675 1.070516 1.816272 0.000000 6 C 1.494599 2.202185 2.459335 3.445264 2.713157 7 H 2.146142 3.052230 2.703449 3.770202 2.554288 8 H 2.153979 2.446816 3.346831 4.247366 3.719229 9 C 2.879213 3.607838 2.852223 3.587884 2.709943 10 H 3.607888 4.478107 3.406812 4.189587 2.919550 11 C 2.852157 3.406704 2.456535 2.818887 2.529486 12 H 3.587834 4.189502 2.818893 2.949978 2.652940 13 H 2.709830 2.919385 2.529436 2.652882 3.005370 14 C 2.533915 3.085489 3.172755 4.041734 3.312810 15 H 2.783641 2.957415 3.573054 4.261425 3.973486 16 H 3.455005 4.023230 4.119551 5.052115 4.101311 6 7 8 9 10 6 C 0.000000 7 H 1.082880 0.000000 8 H 1.082899 1.759750 0.000000 9 C 2.533908 2.783627 3.455000 0.000000 10 H 3.085521 2.957454 4.023252 1.075742 0.000000 11 C 3.172701 3.572975 4.119514 1.320808 2.076930 12 H 4.041684 4.261342 5.052080 2.100253 2.428214 13 H 3.312742 3.973396 4.101268 2.094693 3.042674 14 C 1.636505 2.219015 2.227299 1.494600 2.202184 15 H 2.219016 3.082640 2.501403 2.146151 3.052221 16 H 2.227299 2.501402 2.538198 2.153977 2.446792 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070514 1.816270 0.000000 14 C 2.459342 3.445267 2.713176 0.000000 15 H 2.703496 3.770246 2.554364 1.082880 0.000000 16 H 3.346843 4.247366 3.719264 1.082899 1.759750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674823 3.9148649 2.4176825 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1210787562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661876219 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 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 0.000364144 0.000129320 -0.001184928 2 1 0.000646661 0.000436560 0.000207398 3 6 0.024967793 0.000096089 0.004759045 4 1 0.003566117 0.000322887 0.000842812 5 1 0.000791722 -0.000285986 -0.000282212 6 6 -0.011890896 -0.000423554 -0.002243231 7 1 -0.000566999 -0.000179171 -0.000196514 8 1 -0.000644876 -0.000083295 0.000091153 9 6 -0.000362724 0.000128010 0.001187542 10 1 -0.000646550 0.000435699 -0.000206966 11 6 -0.024970404 0.000064298 -0.004760504 12 1 -0.003566496 0.000318260 -0.000843039 13 1 -0.000791819 -0.000286823 0.000281991 14 6 0.011892112 -0.000410770 0.002242467 15 1 0.000567185 -0.000178982 0.000196444 16 1 0.000645029 -0.000082543 -0.000091459 ------------------------------------------------------------------- Cartesian Forces: Max 0.024970404 RMS 0.005809766 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82737 # 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 1.411704 -0.030006 -0.287696 2 1 0 1.852195 0.009309 -1.268357 3 6 0 1.220602 -1.195846 0.300014 4 1 0 1.515110 -2.122590 -0.156773 5 1 0 0.796290 -1.273775 1.279822 6 6 0 0.775349 1.227518 0.221202 7 1 0 0.814416 1.281369 1.302278 8 1 0 1.247078 2.114560 -0.183687 9 6 0 -1.411689 -0.031737 0.287674 10 1 0 -1.852291 0.007046 1.268306 11 6 0 -1.219086 -1.197353 -0.299992 12 1 0 -1.512457 -2.124452 0.156807 13 1 0 -0.794633 -1.274781 -1.279778 14 6 0 -0.776880 1.226575 -0.221207 15 1 0 -0.816014 1.280405 -1.302282 16 1 0 -1.249692 2.113030 0.183705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319510 2.076318 0.000000 4 H 2.099224 2.427805 1.074357 0.000000 5 H 2.093516 3.042114 1.070578 1.816864 0.000000 6 C 1.498429 2.205088 2.465189 3.451569 2.716171 7 H 2.145803 3.050129 2.702982 3.769182 2.555307 8 H 2.153389 2.444332 3.345663 4.245704 3.718318 9 C 2.881424 3.616055 2.878239 3.624272 2.720696 10 H 3.616100 4.489753 3.439072 4.231500 2.942043 11 C 2.878177 3.438972 2.512387 2.890052 2.561911 12 H 3.624224 4.231419 2.890057 3.043763 2.704649 13 H 2.720591 2.941890 2.561864 2.704595 3.013733 14 C 2.524542 3.080632 3.182724 4.058851 3.313563 15 H 2.776561 2.955702 3.584268 4.280970 3.973742 16 H 3.449326 4.019431 4.130925 5.069569 4.105845 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757697 0.000000 9 C 2.524535 2.776547 3.449321 0.000000 10 H 3.080661 2.955737 4.019452 1.075767 0.000000 11 C 3.182674 3.584196 4.130891 1.319510 2.076315 12 H 4.058805 4.280894 5.069535 2.099222 2.427798 13 H 3.313500 3.973657 4.105805 2.093519 3.042113 14 C 1.614044 2.203685 2.210504 1.498430 2.205087 15 H 2.203687 3.072790 2.490666 2.145811 3.050121 16 H 2.210504 2.490664 2.523656 2.153388 2.444311 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070577 1.816861 0.000000 14 C 2.465194 3.451572 2.716186 0.000000 15 H 2.703024 3.769220 2.555374 1.083122 0.000000 16 H 3.345674 4.245706 3.718349 1.083193 1.757696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706320 3.8670236 2.4006778 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8075269806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665618826 A.U. after 11 cycles Convg = 0.1819D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.29D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001186463 0.000349870 -0.000835636 2 1 0.000594735 0.000437673 0.000191807 3 6 0.022280316 0.000329955 0.003899081 4 1 0.003345045 0.000443894 0.000774269 5 1 0.000947430 -0.000322207 -0.000184893 6 6 -0.007294583 -0.000924365 -0.001080743 7 1 -0.000401863 -0.000225166 -0.000091912 8 1 -0.000407347 -0.000075317 0.000137639 9 6 -0.001185479 0.000347624 0.000837749 10 1 -0.000594755 0.000436871 -0.000191451 11 6 -0.022282839 0.000301699 -0.003900244 12 1 -0.003345623 0.000439577 -0.000774467 13 1 -0.000947388 -0.000323273 0.000184708 14 6 0.007296290 -0.000916878 0.001080150 15 1 0.000402146 -0.000225100 0.000091856 16 1 0.000407452 -0.000074857 -0.000137913 ------------------------------------------------------------------- Cartesian Forces: Max 0.022282839 RMS 0.004929746 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.14125 # 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 1.413840 -0.029344 -0.288616 2 1 0 1.861448 0.015940 -1.265816 3 6 0 1.248734 -1.195252 0.304729 4 1 0 1.566285 -2.117138 -0.146462 5 1 0 0.811336 -1.278674 1.278442 6 6 0 0.767717 1.226091 0.220326 7 1 0 0.809252 1.277497 1.301592 8 1 0 1.242159 2.113515 -0.181132 9 6 0 -1.413825 -0.031079 0.288597 10 1 0 -1.861545 0.013664 1.265771 11 6 0 -1.247221 -1.196795 -0.304708 12 1 0 -1.563639 -2.119065 0.146492 13 1 0 -0.809679 -1.279697 -1.278399 14 6 0 -0.769246 1.225156 -0.220332 15 1 0 -0.810846 1.276533 -1.301596 16 1 0 -1.244772 2.111990 0.181146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318582 2.075817 0.000000 4 H 2.098173 2.426952 1.074377 0.000000 5 H 2.092727 3.041711 1.070697 1.817503 0.000000 6 C 1.500871 2.206656 2.470102 3.456794 2.719441 7 H 2.145255 3.047987 2.702104 3.767426 2.556277 8 H 2.152411 2.441287 3.344255 4.243192 3.717917 9 C 2.885978 3.625717 2.905990 3.663601 2.736353 10 H 3.625757 4.502179 3.472595 4.276065 2.968938 11 C 2.905933 3.472503 2.569282 2.964437 2.598215 12 H 3.663555 4.275989 2.964442 3.143604 2.761896 13 H 2.736255 2.968796 2.598170 2.761845 3.027395 14 C 2.518789 3.078277 3.194731 4.078123 3.318693 15 H 2.771403 2.954916 3.596091 4.301405 3.977079 16 H 3.445897 4.016930 4.143753 5.088702 4.114394 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756361 0.000000 9 C 2.518782 2.771390 3.445893 0.000000 10 H 3.078303 2.954947 4.016948 1.075790 0.000000 11 C 3.194685 3.596025 4.143722 1.318583 2.075815 12 H 4.078081 4.301337 5.088671 2.098172 2.426946 13 H 3.318634 3.977000 4.114355 2.092729 3.041711 14 C 1.598886 2.193319 2.199197 1.500872 2.206656 15 H 2.193320 3.066155 2.484110 2.145262 3.047980 16 H 2.199196 2.484108 2.513179 2.152410 2.441268 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070696 1.817501 0.000000 14 C 2.470106 3.456795 2.719454 0.000000 15 H 2.702140 3.767459 2.556336 1.083283 0.000000 16 H 3.344266 4.243195 3.717945 1.083413 1.756361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762851 3.8098226 2.3807298 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4001375595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668871362 A.U. after 10 cycles Convg = 0.9559D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.09D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 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 0.002003348 0.000436423 -0.000527885 2 1 0.000538507 0.000412735 0.000164137 3 6 0.019750746 0.000496628 0.003097983 4 1 0.002993815 0.000513599 0.000668822 5 1 0.001026701 -0.000319829 -0.000109561 6 6 -0.004249186 -0.001202321 -0.000275622 7 1 -0.000275777 -0.000253661 -0.000019438 8 1 -0.000234758 -0.000068731 0.000180518 9 6 -0.002002666 0.000433240 0.000529560 10 1 -0.000538603 0.000412004 -0.000163848 11 6 -0.019753139 0.000471669 -0.003098903 12 1 -0.002994505 0.000509754 -0.000668984 13 1 -0.001026592 -0.000321023 0.000109407 14 6 0.004251156 -0.001198324 0.000275174 15 1 0.000276117 -0.000253678 0.000019394 16 1 0.000234836 -0.000068484 -0.000180754 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753139 RMS 0.004260275 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45526 # 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 1.417392 -0.028478 -0.289260 2 1 0 1.870966 0.022976 -1.263428 3 6 0 1.277104 -1.194360 0.309014 4 1 0 1.618015 -2.110449 -0.136853 5 1 0 0.829492 -1.283996 1.277700 6 6 0 0.762633 1.224143 0.220308 7 1 0 0.805095 1.272703 1.301785 8 1 0 1.238912 2.112428 -0.177533 9 6 0 -1.417376 -0.030218 0.289244 10 1 0 -1.871065 0.020687 1.263387 11 6 0 -1.275595 -1.195939 -0.308994 12 1 0 -1.615379 -2.112442 0.136881 13 1 0 -0.827833 -1.285040 -1.277660 14 6 0 -0.764158 1.223212 -0.220314 15 1 0 -0.806682 1.271739 -1.301790 16 1 0 -1.241524 2.110906 0.177543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317913 2.075369 0.000000 4 H 2.097160 2.425831 1.074354 0.000000 5 H 2.092204 3.041411 1.070861 1.818173 0.000000 6 C 1.502474 2.207415 2.474208 3.461033 2.722740 7 H 2.144622 3.046017 2.700886 3.765134 2.556929 8 H 2.151235 2.438128 3.342608 4.240054 3.717664 9 C 2.893195 3.636869 2.935275 3.704391 2.756342 10 H 3.636905 4.515263 3.506870 4.321585 2.999236 11 C 2.935222 3.506785 2.626444 3.039562 2.637564 12 H 3.704349 4.321513 3.039566 3.244960 2.822266 13 H 2.756251 2.999105 2.637522 2.822218 3.045750 14 C 2.516077 3.077749 3.208052 4.098172 3.327140 15 H 2.768084 2.954773 3.608116 4.321508 3.982791 16 H 3.444518 4.015401 4.157590 5.108390 4.126114 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755482 0.000000 9 C 2.516071 2.768072 3.444514 0.000000 10 H 3.077773 2.954802 4.015419 1.075817 0.000000 11 C 3.208010 3.608057 4.157561 1.317913 2.075367 12 H 4.098134 4.321447 5.108362 2.097159 2.425827 13 H 3.327084 3.982718 4.126076 2.092206 3.041410 14 C 1.589099 2.186730 2.191990 1.502475 2.207415 15 H 2.186732 3.062096 2.480961 2.144628 3.046010 16 H 2.191990 2.480958 2.505722 2.151235 2.438113 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070860 1.818171 0.000000 14 C 2.474212 3.461034 2.722750 0.000000 15 H 2.700917 3.765162 2.556980 1.083400 0.000000 16 H 3.342619 4.240058 3.717688 1.083590 1.755482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842244 3.7461241 2.3586164 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9212042925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671722215 A.U. after 10 cycles Convg = 0.8826D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002635194 0.000474695 -0.000286358 2 1 0.000483198 0.000379304 0.000133620 3 6 0.017443591 0.000603234 0.002408667 4 1 0.002600266 0.000528669 0.000548873 5 1 0.001044820 -0.000293476 -0.000057380 6 6 -0.002514962 -0.001349506 0.000211442 7 1 -0.000203904 -0.000267505 0.000023351 8 1 -0.000140003 -0.000060941 0.000212353 9 6 -0.002634756 0.000470801 0.000287666 10 1 -0.000483338 0.000378646 -0.000133390 11 6 -0.017445822 0.000581250 -0.002409389 12 1 -0.002600984 0.000525344 -0.000549001 13 1 -0.001044691 -0.000294715 0.000057252 14 6 0.002517057 -0.001347444 -0.000211776 15 1 0.000204271 -0.000267547 -0.000023382 16 1 0.000140065 -0.000060812 -0.000212549 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445822 RMS 0.003736171 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76941 # 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 1.422293 -0.027432 -0.289643 2 1 0 1.880608 0.030314 -1.261275 3 6 0 1.305509 -1.193206 0.312815 4 1 0 1.668865 -2.102885 -0.128304 5 1 0 0.850160 -1.289418 1.277473 6 6 0 0.759097 1.221735 0.220944 7 1 0 0.801364 1.267073 1.302662 8 1 0 1.236551 2.111358 -0.172901 9 6 0 -1.422277 -0.029180 0.289629 10 1 0 -1.880710 0.028013 1.261237 11 6 0 -1.304003 -1.194820 -0.312796 12 1 0 -1.666239 -2.104943 0.128329 13 1 0 -0.848499 -1.290487 -1.277435 14 6 0 -0.760619 1.220807 -0.220951 15 1 0 -0.802943 1.266108 -1.302668 16 1 0 -1.239162 2.109839 0.172907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317430 2.074970 0.000000 4 H 2.096266 2.424664 1.074304 0.000000 5 H 2.091841 3.041177 1.071058 1.818850 0.000000 6 C 1.503644 2.207769 2.477689 3.464498 2.725882 7 H 2.143999 3.044358 2.699432 3.762557 2.557080 8 H 2.150013 2.435182 3.340781 4.236594 3.717279 9 C 2.902953 3.649368 2.965857 3.745675 2.779929 10 H 3.649401 4.528861 3.541592 4.367039 3.032084 11 C 2.965809 3.541513 2.683458 3.113931 2.679240 12 H 3.745635 4.366973 3.113935 3.344964 2.884073 13 H 2.779844 3.031963 2.679199 2.884027 3.068061 14 C 2.515536 3.078250 3.221994 4.117997 3.337830 15 H 2.766070 2.954716 3.619887 4.340401 3.990062 16 H 3.444593 4.014257 4.171933 5.127805 4.140082 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754848 0.000000 9 C 2.515531 2.766059 3.444590 0.000000 10 H 3.078272 2.954742 4.014273 1.075851 0.000000 11 C 3.221956 3.619834 4.171906 1.317430 2.074968 12 H 4.117963 4.340347 5.127780 2.096265 2.424661 13 H 3.337778 3.989995 4.140045 2.091842 3.041177 14 C 1.582659 2.182505 2.187253 1.503645 2.207769 15 H 2.182507 3.059665 2.479992 2.144004 3.044351 16 H 2.187253 2.479989 2.499747 2.150013 2.435169 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071057 1.818849 0.000000 14 C 2.477692 3.464499 2.725889 0.000000 15 H 2.699458 3.762581 2.557125 1.083492 0.000000 16 H 3.340791 4.236599 3.717300 1.083746 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942800 3.6786778 2.3351509 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3981456825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674232490 A.U. after 10 cycles Convg = 0.8191D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003007608 0.000501443 -0.000110294 2 1 0.000428447 0.000347187 0.000106235 3 6 0.015367326 0.000671021 0.001839695 4 1 0.002223222 0.000507548 0.000432666 5 1 0.001021219 -0.000257659 -0.000024387 6 6 -0.001603875 -0.001429972 0.000500482 7 1 -0.000172127 -0.000272869 0.000047584 8 1 -0.000098722 -0.000053150 0.000234747 9 6 -0.003007382 0.000497157 0.000111304 10 1 -0.000428616 0.000346604 -0.000106054 11 6 -0.015369389 0.000651688 -0.001840256 12 1 -0.002223914 0.000504716 -0.000432764 13 1 -0.001021095 -0.000258886 0.000024282 14 6 0.001606022 -0.001428861 -0.000500728 15 1 0.000172503 -0.000272893 -0.000047606 16 1 0.000098773 -0.000053071 -0.000234905 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369389 RMS 0.003298818 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08363 # 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 1.428334 -0.026201 -0.289796 2 1 0 1.890213 0.037965 -1.259381 3 6 0 1.333854 -1.191812 0.316122 4 1 0 1.718196 -2.094711 -0.120974 5 1 0 0.872858 -1.294764 1.277639 6 6 0 0.756411 1.218884 0.222126 7 1 0 0.797555 1.260614 1.304113 8 1 0 1.234490 2.110334 -0.167201 9 6 0 -1.428317 -0.027957 0.289783 10 1 0 -1.890318 0.035651 1.259347 11 6 0 -1.332353 -1.193463 -0.316104 12 1 0 -1.715581 -2.096831 0.120998 13 1 0 -0.871195 -1.295860 -1.277602 14 6 0 -0.757928 1.217957 -0.222133 15 1 0 -0.799125 1.259649 -1.304119 16 1 0 -1.237100 2.108816 0.167204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317085 2.074632 0.000000 4 H 2.095532 2.423606 1.074242 0.000000 5 H 2.091568 3.040994 1.071276 1.819514 0.000000 6 C 1.504586 2.207926 2.480672 3.467370 2.728753 7 H 2.143436 3.043069 2.697803 3.759874 2.556624 8 H 2.148810 2.432600 3.338809 4.233026 3.716589 9 C 2.914853 3.662908 2.997473 3.786917 2.806433 10 H 3.662939 4.542732 3.576539 4.411927 3.066836 11 C 2.997429 3.576466 2.740141 3.186874 2.722726 12 H 3.786880 4.411865 3.186878 3.442293 2.946379 13 H 2.806355 3.066723 2.722687 2.946335 3.093700 14 C 2.516396 3.079109 3.236088 4.137051 3.350007 15 H 2.764748 2.954158 3.631039 4.357575 3.998253 16 H 3.445531 4.012936 4.186423 5.146499 4.155641 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754337 0.000000 9 C 2.516391 2.764739 3.445528 0.000000 10 H 3.079130 2.954184 4.012951 1.075892 0.000000 11 C 3.236053 3.630992 4.186398 1.317085 2.074631 12 H 4.137020 4.357528 5.146476 2.095531 2.423603 13 H 3.349958 3.998192 4.155606 2.091570 3.040994 14 C 1.578160 2.179627 2.183823 1.504587 2.207927 15 H 2.179628 3.058147 2.480290 2.143440 3.043063 16 H 2.183823 2.480288 2.494110 2.148811 2.432588 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071275 1.819512 0.000000 14 C 2.480673 3.467371 2.728758 0.000000 15 H 2.697825 3.759894 2.556663 1.083572 0.000000 16 H 3.338818 4.233031 3.716608 1.083891 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063709 3.6095335 2.3109903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8538554616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676445678 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003135535 0.000522317 0.000012857 2 1 0.000372549 0.000318622 0.000083411 3 6 0.013510299 0.000712880 0.001378879 4 1 0.001888183 0.000469858 0.000329737 5 1 0.000973080 -0.000221430 -0.000004673 6 6 -0.001127543 -0.001468177 0.000689311 7 1 -0.000162221 -0.000274736 0.000062243 8 1 -0.000083125 -0.000046990 0.000252067 9 6 -0.003135488 0.000517941 -0.000012088 10 1 -0.000372735 0.000318115 -0.000083269 11 6 -0.013512201 0.000695903 -0.001379312 12 1 -0.001888825 0.000467461 -0.000329809 13 1 -0.000972970 -0.000222611 0.000004586 14 6 0.001129692 -0.001467501 -0.000689490 15 1 0.000162598 -0.000274723 -0.000062256 16 1 0.000083170 -0.000046929 -0.000252192 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512201 RMS 0.002917435 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39789 # 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 1.435247 -0.024772 -0.289749 2 1 0 1.899567 0.045961 -1.257761 3 6 0 1.362094 -1.190193 0.318947 4 1 0 1.765820 -2.086082 -0.114926 5 1 0 0.897256 -1.299968 1.278112 6 6 0 0.754163 1.215602 0.223830 7 1 0 0.793320 1.253265 1.306111 8 1 0 1.232441 2.109353 -0.160328 9 6 0 -1.435231 -0.026537 0.289738 10 1 0 -1.899678 0.043634 1.257730 11 6 0 -1.360596 -1.191879 -0.318930 12 1 0 -1.763218 -2.088263 0.114947 13 1 0 -0.895590 -1.301094 -1.278077 14 6 0 -0.755676 1.214677 -0.223837 15 1 0 -0.794880 1.252301 -1.306118 16 1 0 -1.235051 2.107837 0.160328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316840 2.074359 0.000000 4 H 2.094956 2.422720 1.074177 0.000000 5 H 2.091350 3.040856 1.071505 1.820146 0.000000 6 C 1.505379 2.207967 2.483239 3.469772 2.731314 7 H 2.142946 3.042172 2.696013 3.757172 2.555501 8 H 2.147643 2.430433 3.336693 4.229448 3.715499 9 C 2.928387 3.677076 3.029848 3.827820 2.835314 10 H 3.677104 4.556530 3.611482 4.455979 3.102986 11 C 3.029807 3.611415 2.796415 3.258174 2.767693 12 H 3.827787 4.455921 3.258178 3.536518 3.008735 13 H 2.835241 3.102882 2.767657 3.008693 3.122243 14 C 2.518078 3.079806 3.250071 4.155094 3.363253 15 H 2.763583 2.952565 3.641312 4.372748 4.006950 16 H 3.446894 4.011002 4.200872 5.164296 4.172447 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084029 1.753898 0.000000 9 C 2.518074 2.763575 3.446892 0.000000 10 H 3.079826 2.952589 4.011017 1.075939 0.000000 11 C 3.250040 3.641270 4.200849 1.316841 2.074358 12 H 4.155067 4.372707 5.164275 2.094956 2.422717 13 H 3.363208 4.006894 4.172413 2.091351 3.040856 14 C 1.574808 2.177526 2.181075 1.505379 2.207968 15 H 2.177527 3.057143 2.481412 2.142950 3.042166 16 H 2.181075 2.481411 2.488240 2.147644 2.430423 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.071504 1.820145 0.000000 14 C 2.483240 3.469773 2.731318 0.000000 15 H 2.696032 3.757189 2.555534 1.083644 0.000000 16 H 3.336702 4.229453 3.715515 1.084029 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204289 3.5400871 2.2866122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3044175692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678396627 A.U. after 10 cycles Convg = 0.7203D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.92D-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 0.003074061 0.000533376 0.000097763 2 1 0.000314893 0.000292623 0.000064403 3 6 0.011856758 0.000734307 0.001009469 4 1 0.001600033 0.000427417 0.000242600 5 1 0.000912979 -0.000188674 0.000006827 6 6 -0.000865498 -0.001469742 0.000829879 7 1 -0.000162202 -0.000275278 0.000071793 8 1 -0.000076413 -0.000042979 0.000267134 9 6 -0.003074153 0.000529141 -0.000097183 10 1 -0.000315089 0.000292193 -0.000064293 11 6 -0.011858506 0.000719418 -0.001009801 12 1 -0.001600617 0.000425391 -0.000242651 13 1 -0.000912884 -0.000189791 -0.000006899 14 6 0.000867605 -0.001469256 -0.000830008 15 1 0.000162577 -0.000275223 -0.000071801 16 1 0.000076456 -0.000042923 -0.000267231 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858506 RMS 0.002578262 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71217 # 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 1.442762 -0.023142 -0.289525 2 1 0 1.908404 0.054319 -1.256442 3 6 0 1.390204 -1.188359 0.321310 4 1 0 1.811744 -2.077086 -0.110186 5 1 0 0.923157 -1.305021 1.278848 6 6 0 0.752127 1.211910 0.226082 7 1 0 0.788424 1.244937 1.308681 8 1 0 1.230316 2.108405 -0.152128 9 6 0 -1.442747 -0.024918 0.289515 10 1 0 -1.908520 0.051980 1.256414 11 6 0 -1.388710 -1.190081 -0.321294 12 1 0 -1.809155 -2.079324 0.110206 13 1 0 -0.921489 -1.306179 -1.278815 14 6 0 -0.753634 1.210986 -0.226089 15 1 0 -0.789973 1.243974 -1.308689 16 1 0 -1.232925 2.106890 0.152125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316667 2.074145 0.000000 4 H 2.094515 2.422010 1.074114 0.000000 5 H 2.091171 3.040758 1.071738 1.820738 0.000000 6 C 1.506048 2.207911 2.485459 3.471795 2.733589 7 H 2.142532 3.041675 2.694062 3.754491 2.553689 8 H 2.146510 2.428700 3.334420 4.225890 3.713962 9 C 2.943034 3.691405 3.062714 3.868186 2.866173 10 H 3.691431 4.569831 3.646154 4.498987 3.140119 11 C 3.062677 3.646093 2.852246 3.327800 2.813964 12 H 3.868156 4.498933 3.327804 3.627601 3.070960 13 H 2.866105 3.140023 2.813930 3.070921 3.153468 14 C 2.520169 3.079927 3.263824 4.172052 3.377389 15 H 2.762134 2.949449 3.650522 4.385748 4.015911 16 H 3.448390 4.008124 4.215222 5.181165 4.190386 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084163 1.753513 0.000000 9 C 2.520166 2.762128 3.448388 0.000000 10 H 3.079946 2.949472 4.008138 1.075989 0.000000 11 C 3.263796 3.650485 4.215201 1.316667 2.074145 12 H 4.172027 4.385712 5.181146 2.094515 2.422008 13 H 3.377347 4.015859 4.190354 2.091171 3.040758 14 C 1.572188 2.175917 2.178736 1.506049 2.207912 15 H 2.175918 3.056463 2.483233 2.142535 3.041669 16 H 2.178735 2.483231 2.481961 2.146510 2.428691 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071737 1.820737 0.000000 14 C 2.485459 3.471795 2.733592 0.000000 15 H 2.694078 3.754505 2.553717 1.083712 0.000000 16 H 3.334428 4.225895 3.713976 1.084163 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363456 3.4712819 2.2623533 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7603454568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680115332 A.U. after 10 cycles Convg = 0.6666D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.91D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002883827 0.000531456 0.000156992 2 1 0.000256328 0.000267866 0.000048340 3 6 0.010390102 0.000739029 0.000715920 4 1 0.001355022 0.000385491 0.000170351 5 1 0.000848955 -0.000160231 0.000013477 6 6 -0.000711375 -0.001438210 0.000942160 7 1 -0.000165829 -0.000274655 0.000077675 8 1 -0.000071689 -0.000040982 0.000280487 9 6 -0.002884019 0.000527517 -0.000156558 10 1 -0.000256526 0.000267515 -0.000048255 11 6 -0.010391704 0.000725989 -0.000716174 12 1 -0.001355547 0.000383780 -0.000170386 13 1 -0.000848874 -0.000161276 -0.000013535 14 6 0.000713399 -0.001437799 -0.000942253 15 1 0.000166198 -0.000274563 -0.000077678 16 1 0.000071732 -0.000040929 -0.000280561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391704 RMS 0.002274862 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02645 # 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 1.450629 -0.021317 -0.289137 2 1 0 1.916429 0.063022 -1.255461 3 6 0 1.418167 -1.186322 0.323233 4 1 0 1.856028 -2.067774 -0.106776 5 1 0 0.950461 -1.309933 1.279837 6 6 0 0.750165 1.207842 0.228926 7 1 0 0.782701 1.235544 1.311858 8 1 0 1.228120 2.107474 -0.142441 9 6 0 -1.450614 -0.023103 0.289128 10 1 0 -1.916552 0.060672 1.255435 11 6 0 -1.416678 -1.188079 -0.323218 12 1 0 -1.853452 -2.070068 0.106795 13 1 0 -0.948790 -1.311124 -1.279805 14 6 0 -0.751667 1.206919 -0.228934 15 1 0 -0.784238 1.234585 -1.311866 16 1 0 -1.230727 2.105962 0.142436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073981 0.000000 4 H 2.094180 2.421449 1.074052 0.000000 5 H 2.091023 3.040696 1.071970 1.821283 0.000000 6 C 1.506609 2.207756 2.487396 3.473512 2.735639 7 H 2.142198 3.041590 2.691956 3.751861 2.551199 8 H 2.145410 2.427420 3.331976 4.222350 3.711959 9 C 2.958311 3.705422 3.095828 3.907852 2.898724 10 H 3.705446 4.582177 3.680264 4.540734 3.177879 11 C 3.095794 3.680208 2.907619 3.395779 2.861465 12 H 3.907824 4.540684 3.395783 3.715624 3.133012 13 H 2.898661 3.177791 2.861432 3.132974 3.187307 14 C 2.522359 3.079122 3.277296 4.187913 3.392370 15 H 2.760053 2.944375 3.658542 4.396456 4.025006 16 H 3.449817 4.004037 4.229475 5.197137 4.209465 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753182 0.000000 9 C 2.522356 2.760048 3.449816 0.000000 10 H 3.079139 2.944397 4.004050 1.076041 0.000000 11 C 3.277271 3.658509 4.229456 1.316543 2.073981 12 H 4.187891 4.396425 5.197120 2.094179 2.421448 13 H 3.392331 4.024960 4.209436 2.091023 3.040696 14 C 1.570076 2.174660 2.176703 1.506609 2.207757 15 H 2.174661 3.056015 2.485774 2.142200 3.041585 16 H 2.176703 2.485773 2.475295 2.145411 2.427413 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071970 1.821282 0.000000 14 C 2.487397 3.473512 2.735641 0.000000 15 H 2.691970 3.751872 2.551223 1.083775 0.000000 16 H 3.331983 4.222355 3.711972 1.084293 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539750 3.4037737 2.2384561 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2285479153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681628415 A.U. after 10 cycles Convg = 0.6461D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616711 0.000516092 0.000199525 2 1 0.000198688 0.000243548 0.000034908 3 6 0.009093244 0.000731259 0.000485293 4 1 0.001147297 0.000346065 0.000111234 5 1 0.000785489 -0.000135606 0.000017090 6 6 -0.000615455 -0.001379755 0.001030519 7 1 -0.000169891 -0.000272254 0.000079962 8 1 -0.000067188 -0.000040807 0.000291290 9 6 -0.002616967 0.000512538 -0.000199202 10 1 -0.000198881 0.000243273 -0.000034843 11 6 -0.009094710 0.000719855 -0.000485488 12 1 -0.001147766 0.000344620 -0.000111257 13 1 -0.000785422 -0.000136577 -0.000017137 14 6 0.000617365 -0.001379366 -0.001030587 15 1 0.000170252 -0.000272130 -0.000079962 16 1 0.000067233 -0.000040755 -0.000291346 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094710 RMS 0.002003585 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34074 # 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 1.458626 -0.019312 -0.288590 2 1 0 1.923355 0.072029 -1.254855 3 6 0 1.445969 -1.184091 0.324744 4 1 0 1.898738 -2.058182 -0.104705 5 1 0 0.979122 -1.314712 1.281092 6 6 0 0.748190 1.203432 0.232401 7 1 0 0.776038 1.225029 1.315663 8 1 0 1.225882 2.106544 -0.131144 9 6 0 -1.458613 -0.021109 0.288583 10 1 0 -1.923485 0.069669 1.254832 11 6 0 -1.444484 -1.185883 -0.324730 12 1 0 -1.896175 -2.060529 0.104723 13 1 0 -0.977449 -1.315939 -1.281062 14 6 0 -0.749686 1.202511 -0.232409 15 1 0 -0.777561 1.224076 -1.315671 16 1 0 -1.228489 2.105033 0.131138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073854 0.000000 4 H 2.093920 2.421001 1.073993 0.000000 5 H 2.090905 3.040666 1.072198 1.821778 0.000000 6 C 1.507068 2.207491 2.489114 3.474986 2.737541 7 H 2.141948 3.041926 2.689720 3.749317 2.548082 8 H 2.144347 2.426612 3.329347 4.218812 3.709487 9 C 2.973788 3.718680 3.128967 3.946663 2.932752 10 H 3.718702 4.593116 3.713516 4.580992 3.215950 11 C 3.128936 3.713464 2.962522 3.462146 2.910177 12 H 3.946638 4.580947 3.462150 3.800689 3.194906 13 H 2.932695 3.215868 2.910147 3.194870 3.223788 14 C 2.524411 3.077099 3.290470 4.202687 3.408207 15 H 2.757071 2.936981 3.665285 4.404796 4.034174 16 H 3.451029 3.998526 4.243648 5.212248 4.229728 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084419 1.752906 0.000000 9 C 2.524409 2.757067 3.451028 0.000000 10 H 3.077115 2.937002 3.998538 1.076097 0.000000 11 C 3.290447 3.665256 4.243631 1.316454 2.073853 12 H 4.202668 4.404769 5.212233 2.093920 2.421000 13 H 3.408171 4.034132 4.229701 2.090906 3.040666 14 C 1.568338 2.173676 2.174949 1.507068 2.207492 15 H 2.173677 3.055747 2.489104 2.141950 3.041921 16 H 2.174948 2.489103 2.468346 2.144347 2.426605 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072198 1.821778 0.000000 14 C 2.489115 3.474986 2.737542 0.000000 15 H 2.689731 3.749327 2.548103 1.083836 0.000000 16 H 3.329354 4.218817 3.709498 1.084419 1.752906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731610 3.3380284 2.2151012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7137941742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682959783 A.U. after 10 cycles Convg = 0.6120D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.86D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313039 0.000488434 0.000230702 2 1 0.000144205 0.000219333 0.000024275 3 6 0.007949177 0.000715330 0.000307304 4 1 0.000971323 0.000309880 0.000063770 5 1 0.000724608 -0.000113920 0.000018411 6 6 -0.000552431 -0.001301925 0.001093290 7 1 -0.000172494 -0.000267396 0.000078352 8 1 -0.000063001 -0.000042325 0.000298274 9 6 -0.002313330 0.000485306 -0.000230459 10 1 -0.000144388 0.000219129 -0.000024225 11 6 -0.007950517 0.000705371 -0.000307453 12 1 -0.000971740 0.000308658 -0.000063785 13 1 -0.000724553 -0.000114817 -0.000018449 14 6 0.000554206 -0.001301535 -0.001093340 15 1 0.000172845 -0.000267248 -0.000078349 16 1 0.000063050 -0.000042274 -0.000298316 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950517 RMS 0.001761745 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65502 # 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 1.466568 -0.017148 -0.287886 2 1 0 1.928942 0.081271 -1.254651 3 6 0 1.473593 -1.181672 0.325877 4 1 0 1.939938 -2.048335 -0.103960 5 1 0 1.009109 -1.319348 1.282634 6 6 0 0.746140 1.198719 0.236523 7 1 0 0.768374 1.213380 1.320089 8 1 0 1.223632 2.105590 -0.118184 9 6 0 -1.466556 -0.018956 0.287879 10 1 0 -1.929080 0.078904 1.254629 11 6 0 -1.472113 -1.183498 -0.325863 12 1 0 -1.937388 -2.050734 0.103977 13 1 0 -1.007433 -1.320612 -1.282605 14 6 0 -0.747629 1.197799 -0.236531 15 1 0 -0.769882 1.212434 -1.320097 16 1 0 -1.226238 2.104081 0.118176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073749 0.000000 4 H 2.093712 2.420626 1.073938 0.000000 5 H 2.090819 3.040664 1.072419 1.822226 0.000000 6 C 1.507433 2.207104 2.490670 3.476269 2.739373 7 H 2.141788 3.042675 2.687390 3.746900 2.544419 8 H 2.143323 2.426290 3.326524 4.215257 3.706549 9 C 2.989101 3.730798 3.161935 3.984486 2.968076 10 H 3.730817 4.602263 3.745639 4.619547 3.254051 11 C 3.161907 3.745592 3.016944 3.526936 2.960098 12 H 3.984463 4.619505 3.526940 3.882899 3.256686 13 H 2.968024 3.253976 2.960070 3.256652 3.262958 14 C 2.526144 3.073635 3.303334 4.216394 3.424912 15 H 2.753005 2.927023 3.670716 4.410751 4.043381 16 H 3.451912 3.991437 4.257746 5.226526 4.251188 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752691 0.000000 9 C 2.526142 2.753002 3.451911 0.000000 10 H 3.073650 2.927042 3.991448 1.076155 0.000000 11 C 3.303314 3.670690 4.257731 1.316385 2.073749 12 H 4.216378 4.410728 5.226513 2.093712 2.420626 13 H 3.424879 4.043343 4.251163 2.090819 3.040664 14 C 1.566884 2.172918 2.173467 1.507433 2.207105 15 H 2.172918 3.055620 2.493275 2.141789 3.042670 16 H 2.173467 2.493275 2.461246 2.143323 2.426284 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072419 1.822225 0.000000 14 C 2.490670 3.476269 2.739374 0.000000 15 H 2.687400 3.746909 2.544437 1.083893 0.000000 16 H 3.326530 4.215261 3.706560 1.084541 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937639 3.2743647 2.1924215 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2194453622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684130877 A.U. after 10 cycles Convg = 0.5583D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002002737 0.000450162 0.000253061 2 1 0.000095032 0.000195160 0.000016760 3 6 0.006941547 0.000694854 0.000173883 4 1 0.000822375 0.000277245 0.000026945 5 1 0.000666837 -0.000094334 0.000017635 6 6 -0.000507534 -0.001211775 0.001127208 7 1 -0.000172374 -0.000259560 0.000072673 8 1 -0.000059575 -0.000045365 0.000300227 9 6 -0.002003036 0.000447460 -0.000252877 10 1 -0.000095199 0.000195020 -0.000016722 11 6 -0.006942773 0.000686169 -0.000173999 12 1 -0.000822745 0.000276213 -0.000026954 13 1 -0.000666794 -0.000095160 -0.000017665 14 6 0.000509163 -0.001211378 -0.001127248 15 1 0.000172711 -0.000259397 -0.000072669 16 1 0.000059629 -0.000045315 -0.000300260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942773 RMS 0.001546878 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96931 # 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 1.474310 -0.014855 -0.287024 2 1 0 1.933027 0.090659 -1.254852 3 6 0 1.501024 -1.179064 0.326676 4 1 0 1.979704 -2.038252 -0.104478 5 1 0 1.040375 -1.323810 1.284479 6 6 0 0.743974 1.193738 0.241272 7 1 0 0.759718 1.200633 1.325084 8 1 0 1.221379 2.104579 -0.103597 9 6 0 -1.474301 -0.016673 0.287018 10 1 0 -1.933173 0.088286 1.254833 11 6 0 -1.499548 -1.180925 -0.326662 12 1 0 -1.977167 -2.040701 0.104495 13 1 0 -1.038697 -1.325113 -1.284452 14 6 0 -0.745457 1.192820 -0.241281 15 1 0 -0.761209 1.199695 -1.325093 16 1 0 -1.223984 2.103072 0.103588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073657 0.000000 4 H 2.093533 2.420289 1.073887 0.000000 5 H 2.090762 3.040683 1.072631 1.822627 0.000000 6 C 1.507709 2.206585 2.492109 3.477403 2.741201 7 H 2.141716 3.043808 2.685016 3.744649 2.540321 8 H 2.142340 2.426459 3.323499 4.211663 3.703157 9 C 3.003970 3.741492 3.194571 4.021219 3.004518 10 H 3.741510 4.609341 3.776421 4.656232 3.291941 11 C 3.194546 3.776378 3.070877 3.590205 3.011212 12 H 4.021198 4.656194 3.590208 3.962386 3.318412 13 H 3.004470 3.291873 3.011186 3.318380 3.304837 14 C 2.527437 3.068609 3.315883 4.229071 3.442465 15 H 2.747774 2.914413 3.674851 4.414386 4.052610 16 H 3.452388 3.982698 4.271751 5.239988 4.273798 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084658 1.752536 0.000000 9 C 2.527436 2.747772 3.452388 0.000000 10 H 3.068623 2.914431 3.982709 1.076218 0.000000 11 C 3.315866 3.674829 4.271737 1.316329 2.073656 12 H 4.229056 4.414366 5.239976 2.093533 2.420289 13 H 3.442436 4.052576 4.273775 2.090762 3.040683 14 C 1.565651 2.172351 2.172258 1.507709 2.206586 15 H 2.172352 3.055594 2.498304 2.141717 3.043805 16 H 2.172258 2.498304 2.454125 2.142341 2.426454 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072631 1.822627 0.000000 14 C 2.492109 3.477403 2.741201 0.000000 15 H 2.685025 3.744655 2.540336 1.083948 0.000000 16 H 3.323505 4.211667 3.703166 1.084657 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156775 3.2129661 2.1705024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7476398078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685160677 A.U. after 10 cycles Convg = 0.4769D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-15 1.71D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001706949 0.000403010 0.000267483 2 1 0.000052898 0.000171108 0.000012536 3 6 0.006054865 0.000672319 0.000078568 4 1 0.000696429 0.000248244 -0.000000007 5 1 0.000611909 -0.000076222 0.000014859 6 6 -0.000471180 -0.001114978 0.001129473 7 1 -0.000168689 -0.000248406 0.000063146 8 1 -0.000057185 -0.000049594 0.000296199 9 6 -0.001707235 0.000400710 -0.000267341 10 1 -0.000053047 0.000171023 -0.000012508 11 6 -0.006055992 0.000664755 -0.000078658 12 1 -0.000696757 0.000247371 0.000000002 13 1 -0.000611879 -0.000076979 -0.000014881 14 6 0.000472661 -0.001114578 -0.001129505 15 1 0.000169008 -0.000248236 -0.000063141 16 1 0.000057245 -0.000049544 -0.000296224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055992 RMS 0.001356416 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28359 # 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 1.481758 -0.012472 -0.286011 2 1 0 1.935553 0.100080 -1.255438 3 6 0 1.528254 -1.176260 0.327198 4 1 0 2.018139 -2.027944 -0.106136 5 1 0 1.072843 -1.328042 1.286640 6 6 0 0.741675 1.188521 0.246591 7 1 0 0.750149 1.186883 1.330556 8 1 0 1.219117 2.103471 -0.087531 9 6 0 -1.481750 -0.014299 0.286006 10 1 0 -1.935707 0.097703 1.255421 11 6 0 -1.526783 -1.178154 -0.327185 12 1 0 -2.015617 -2.030441 0.106153 13 1 0 -1.071163 -1.329386 -1.286614 14 6 0 -0.743150 1.187605 -0.246599 15 1 0 -0.751623 1.185955 -1.330565 16 1 0 -1.221720 2.101966 0.087520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073566 0.000000 4 H 2.093368 2.419959 1.073840 0.000000 5 H 2.090733 3.040717 1.072831 1.822985 0.000000 6 C 1.507903 2.205933 2.493470 3.478423 2.743075 7 H 2.141727 3.045273 2.682651 3.742592 2.535923 8 H 2.141399 2.427110 3.320271 4.208013 3.699327 9 C 3.018209 3.750612 3.226759 4.056818 3.041896 10 H 3.750629 4.614225 3.805734 4.690961 3.329429 11 C 3.226737 3.805694 3.124336 3.652052 3.063487 12 H 4.056799 4.690927 3.652055 4.039339 3.380162 13 H 3.041853 3.329367 3.063463 3.380133 3.349387 14 C 2.528231 3.062012 3.328119 4.240779 3.460799 15 H 2.741406 2.899255 3.677781 4.415875 4.061848 16 H 3.452414 3.972336 4.285623 5.252652 4.297425 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752437 0.000000 9 C 2.528230 2.741404 3.452414 0.000000 10 H 3.062024 2.899272 3.972346 1.076284 0.000000 11 C 3.328103 3.677761 4.285611 1.316279 2.073565 12 H 4.240766 4.415857 5.252641 2.093367 2.419959 13 H 3.460773 4.061818 4.297404 2.090734 3.040717 14 C 1.564590 2.171949 2.171314 1.507903 2.205933 15 H 2.171949 3.055631 2.504153 2.141727 3.045270 16 H 2.171314 2.504153 2.447106 2.141399 2.427105 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072830 1.822984 0.000000 14 C 2.493470 3.478423 2.743076 0.000000 15 H 2.682659 3.742598 2.535937 1.084000 0.000000 16 H 3.320276 4.208017 3.699336 1.084768 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388395 3.1538787 2.1493753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2992018047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686065613 A.U. after 9 cycles Convg = 0.8020D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.64D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439241 0.000348678 0.000274144 2 1 0.000018908 0.000147317 0.000011414 3 6 0.005274455 0.000649109 0.000015894 4 1 0.000589986 0.000222738 -0.000017882 5 1 0.000559229 -0.000059198 0.000010367 6 6 -0.000436929 -0.001015694 0.001098871 7 1 -0.000160993 -0.000233802 0.000050505 8 1 -0.000055777 -0.000054463 0.000285616 9 6 -0.001439497 0.000346739 -0.000274032 10 1 -0.000019037 0.000147276 -0.000011393 11 6 -0.005275494 0.000642531 -0.000015965 12 1 -0.000590278 0.000221999 0.000017879 13 1 -0.000559211 -0.000059889 -0.000010384 14 6 0.000438262 -0.001015297 -0.001098899 15 1 0.000161291 -0.000233632 -0.000050499 16 1 0.000055843 -0.000054412 -0.000285636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275494 RMS 0.001187578 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59789 # 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 1.488866 -0.010044 -0.284859 2 1 0 1.936572 0.109409 -1.256366 3 6 0 1.555294 -1.173245 0.327520 4 1 0 2.055392 -2.017413 -0.108742 5 1 0 1.106409 -1.331964 1.289121 6 6 0 0.739244 1.183095 0.252375 7 1 0 0.739825 1.172282 1.336367 8 1 0 1.216819 2.102218 -0.070241 9 6 0 -1.488861 -0.011881 0.284854 10 1 0 -1.936735 0.107030 1.256350 11 6 0 -1.553828 -1.175174 -0.327507 12 1 0 -2.052883 -2.019957 0.108759 13 1 0 -1.104727 -1.333350 -1.289097 14 6 0 -0.740712 1.182182 -0.252384 15 1 0 -0.741280 1.171365 -1.336376 16 1 0 -1.219421 2.100716 0.070230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073468 0.000000 4 H 2.093203 2.419614 1.073798 0.000000 5 H 2.090731 3.040761 1.073017 1.823302 0.000000 6 C 1.508024 2.205152 2.494780 3.479354 2.745028 7 H 2.141805 3.046993 2.680347 3.740750 2.531376 8 H 2.140496 2.428215 3.316842 4.204290 3.695087 9 C 3.031738 3.758146 3.258446 4.091309 3.080033 10 H 3.758161 4.616953 3.833549 4.723750 3.366379 11 C 3.258425 3.833513 3.177374 3.712640 3.116879 12 H 4.091293 4.723719 3.712643 4.114030 3.442051 13 H 3.079993 3.366322 3.116857 3.442025 3.396517 14 C 2.528533 3.053960 3.340055 4.251616 3.479802 15 H 2.734039 2.881847 3.679674 4.415514 4.071099 16 H 3.451987 3.960486 4.299310 5.264544 4.321860 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084872 1.752385 0.000000 9 C 2.528532 2.734038 3.451987 0.000000 10 H 3.053972 2.881864 3.960496 1.076353 0.000000 11 C 3.340041 3.679656 4.299299 1.316229 2.073468 12 H 4.251605 4.415499 5.264534 2.093203 2.419613 13 H 3.479779 4.071071 4.321841 2.090732 3.040761 14 C 1.563667 2.171686 2.170616 1.508024 2.205153 15 H 2.171686 3.055688 2.510725 2.141806 3.046990 16 H 2.170616 2.510725 2.440287 2.140496 2.428210 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823302 0.000000 14 C 2.494780 3.479354 2.745028 0.000000 15 H 2.680353 3.740755 2.531388 1.084046 0.000000 16 H 3.316847 4.204294 3.695095 1.084872 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632364 3.0970116 2.1290129 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8735187882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686859548 A.U. after 9 cycles Convg = 0.6159D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206558 0.000288779 0.000273124 2 1 -0.000006633 0.000123940 0.000012769 3 6 0.004586400 0.000625837 -0.000019068 4 1 0.000499872 0.000200343 -0.000027712 5 1 0.000508266 -0.000043050 0.000004759 6 6 -0.000400570 -0.000916780 0.001036521 7 1 -0.000149277 -0.000215855 0.000035956 8 1 -0.000054992 -0.000059214 0.000268390 9 6 -0.001206770 0.000287153 -0.000273034 10 1 0.000006525 0.000123932 -0.000012754 11 6 -0.004587363 0.000620128 0.000019011 12 1 -0.000500132 0.000199718 0.000027711 13 1 -0.000508260 -0.000043676 -0.000004771 14 6 0.000401763 -0.000916399 -0.001036546 15 1 0.000149550 -0.000215693 -0.000035951 16 1 0.000055065 -0.000059162 -0.000268406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587363 RMS 0.001037471 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91219 # 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 1.495640 -0.007626 -0.283588 2 1 0 1.936227 0.118497 -1.257581 3 6 0 1.582178 -1.170000 0.327737 4 1 0 2.091648 -2.006658 -0.112041 5 1 0 1.140961 -1.335472 1.291936 6 6 0 0.736706 1.177485 0.258484 7 1 0 0.728973 1.157031 1.342352 8 1 0 1.214452 2.100773 -0.052086 9 6 0 -1.495637 -0.009472 0.283584 10 1 0 -1.936399 0.116118 1.257567 11 6 0 -1.580717 -1.171962 -0.327725 12 1 0 -2.089153 -2.009247 0.112057 13 1 0 -1.139278 -1.336900 -1.291913 14 6 0 -0.738167 1.176574 -0.258493 15 1 0 -0.730409 1.156126 -1.342360 16 1 0 -1.217053 2.099272 0.052074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073357 0.000000 4 H 2.093032 2.419236 1.073761 0.000000 5 H 2.090753 3.040808 1.073188 1.823581 0.000000 6 C 1.508082 2.204260 2.496058 3.480220 2.747071 7 H 2.141934 3.048879 2.678147 3.739127 2.526825 8 H 2.139627 2.429731 3.313222 4.200483 3.690470 9 C 3.044573 3.764207 3.289638 4.124789 3.118766 10 H 3.764221 4.617706 3.859930 4.754699 3.402710 11 C 3.289619 3.859898 3.230098 3.772201 3.171367 12 H 4.124774 4.754671 3.772204 4.186804 3.504244 13 H 3.118730 3.402659 3.171347 3.504220 3.446123 14 C 2.528409 3.044682 3.351727 4.261722 3.499333 15 H 2.725915 2.862658 3.680780 4.413717 4.080392 16 H 3.451143 3.947384 4.312751 5.275708 4.346833 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528409 2.725914 3.451143 0.000000 10 H 3.044693 2.862673 3.947392 1.076423 0.000000 11 C 3.351715 3.680765 4.312741 1.316177 2.073357 12 H 4.261712 4.413703 5.275700 2.093032 2.419236 13 H 3.499311 4.080368 4.346816 2.090753 3.040808 14 C 1.562855 2.171540 2.170131 1.508082 2.204260 15 H 2.171540 3.055728 2.517866 2.141935 3.048877 16 H 2.170131 2.517867 2.433736 2.139627 2.429726 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823581 0.000000 14 C 2.496058 3.480220 2.747071 0.000000 15 H 2.678153 3.739131 2.526835 1.084088 0.000000 16 H 3.313227 4.200486 3.690478 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889013 3.0421527 2.1093324 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4685764471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687553939 A.U. after 9 cycles Convg = 0.5263D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010108 0.000224911 0.000264656 2 1 -0.000024141 0.000101120 0.000015688 3 6 0.003977631 0.000602662 -0.000031025 4 1 0.000423338 0.000180492 -0.000030781 5 1 0.000458611 -0.000027695 -0.000001186 6 6 -0.000359964 -0.000820048 0.000946016 7 1 -0.000133960 -0.000194997 0.000021014 8 1 -0.000054237 -0.000063032 0.000245023 9 6 -0.001010266 0.000223548 -0.000264584 10 1 0.000024055 0.000101135 -0.000015679 11 6 -0.003978528 0.000597720 0.000030980 12 1 -0.000423571 0.000179962 0.000030781 13 1 -0.000458619 -0.000028257 0.000001179 14 6 0.000361022 -0.000819694 -0.000946038 15 1 0.000134206 -0.000194849 -0.000021009 16 1 0.000054314 -0.000062979 -0.000245035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978528 RMS 0.000903292 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22650 # 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 1.502117 -0.005280 -0.282231 2 1 0 1.934716 0.127178 -1.259038 3 6 0 1.608962 -1.166495 0.327966 4 1 0 2.127123 -1.995675 -0.115723 5 1 0 1.176394 -1.338430 1.295121 6 6 0 0.734103 1.171712 0.264749 7 1 0 0.717876 1.141370 1.348325 8 1 0 1.211984 2.099086 -0.033501 9 6 0 -1.502116 -0.007135 0.282227 10 1 0 -1.934895 0.124800 1.259025 11 6 0 -1.607506 -1.168491 -0.327954 12 1 0 -2.124643 -1.998308 0.115739 13 1 0 -1.174710 -1.339902 -1.295099 14 6 0 -0.735557 1.170803 -0.264758 15 1 0 -0.719292 1.140477 -1.348334 16 1 0 -1.214583 2.097587 0.033488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073231 0.000000 4 H 2.092851 2.418821 1.073727 0.000000 5 H 2.090795 3.040853 1.073343 1.823825 0.000000 6 C 1.508092 2.203281 2.497315 3.481034 2.749200 7 H 2.142091 3.050841 2.676081 3.737709 2.522396 8 H 2.138785 2.431605 3.309421 4.196582 3.685515 9 C 3.056801 3.768999 3.320393 4.157407 3.157961 10 H 3.769011 4.616767 3.885001 4.783967 3.438381 11 C 3.320377 3.884973 3.282667 3.831022 3.226973 12 H 4.157394 4.783941 3.831025 4.258063 3.566963 13 H 3.157929 3.438336 3.226955 3.566941 3.498133 14 C 2.527976 3.034486 3.363191 4.271268 3.519237 15 H 2.717351 2.842272 3.681423 4.410994 4.089800 16 H 3.449955 3.933347 4.325893 5.286214 4.372037 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527975 2.717351 3.449955 0.000000 10 H 3.034495 2.842286 3.933355 1.076494 0.000000 11 C 3.363180 3.681409 4.325885 1.316121 2.073231 12 H 4.271259 4.410982 5.286207 2.092851 2.418820 13 H 3.519218 4.089779 4.372022 2.090795 3.040853 14 C 1.562139 2.171491 2.169817 1.508092 2.203282 15 H 2.171491 3.055720 2.525380 2.142092 3.050838 16 H 2.169817 2.525380 2.427492 2.138785 2.431601 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823825 0.000000 14 C 2.497315 3.481034 2.749200 0.000000 15 H 2.676085 3.737712 2.522404 1.084123 0.000000 16 H 3.309425 4.196586 3.685522 1.085056 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159073 2.9890038 2.0902091 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0812417188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688158237 A.U. after 9 cycles Convg = 0.5084D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846799 0.000158562 0.000249361 2 1 -0.000034789 0.000078975 0.000019153 3 6 0.003436266 0.000579640 -0.000024650 4 1 0.000357888 0.000162513 -0.000028616 5 1 0.000410253 -0.000013080 -0.000006654 6 6 -0.000314626 -0.000726600 0.000833380 7 1 -0.000115879 -0.000171943 0.000007221 8 1 -0.000052865 -0.000065151 0.000216609 9 6 -0.000846897 0.000157416 -0.000249303 10 1 0.000034725 0.000079004 -0.000019148 11 6 -0.003437104 0.000575377 0.000024614 12 1 -0.000358097 0.000162066 0.000028617 13 1 -0.000410273 -0.000013582 0.000006651 14 6 0.000315559 -0.000726284 -0.000833399 15 1 0.000116095 -0.000171814 -0.000007216 16 1 0.000052945 -0.000065098 -0.000216619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437104 RMS 0.000782609 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54081 # 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 1.508351 -0.003080 -0.280832 2 1 0 1.932233 0.135248 -1.260719 3 6 0 1.635720 -1.162693 0.328346 4 1 0 2.162032 -1.984464 -0.119441 5 1 0 1.212640 -1.340665 1.298754 6 6 0 0.731494 1.165793 0.270981 7 1 0 0.706856 1.125565 1.354105 8 1 0 1.209393 2.097116 -0.014975 9 6 0 -1.508352 -0.004943 0.280829 10 1 0 -1.932419 0.132872 1.260708 11 6 0 -1.634270 -1.164722 -0.328334 12 1 0 -2.159566 -1.987141 0.119458 13 1 0 -1.210955 -1.342182 -1.298734 14 6 0 -0.732940 1.164887 -0.270990 15 1 0 -0.708253 1.124684 -1.354114 16 1 0 -1.211989 2.095620 0.014961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.092661 2.418368 1.073697 0.000000 5 H 2.090855 3.040895 1.073482 1.824035 0.000000 6 C 1.508068 2.202249 2.498553 3.481809 2.751391 7 H 2.142254 3.052799 2.674154 3.736464 2.518169 8 H 2.137962 2.433783 3.305447 4.192581 3.680250 9 C 3.068544 3.772751 3.350796 4.189325 3.197518 10 H 3.772761 4.614449 3.908889 4.811700 3.473349 11 C 3.350782 3.908863 3.335277 3.889412 3.283789 12 H 4.189313 4.811678 3.889415 4.328197 3.630488 13 H 3.197490 3.473309 3.283773 3.630469 3.552571 14 C 2.527376 3.023717 3.374520 4.280450 3.539374 15 H 2.708711 2.821324 3.681980 4.407920 4.099450 16 H 3.448520 3.918744 4.338694 5.296148 4.397159 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527376 2.708711 3.448520 0.000000 10 H 3.023726 2.821336 3.918750 1.076563 0.000000 11 C 3.374511 3.681968 4.338687 1.316064 2.073089 12 H 4.280442 4.407910 5.296141 2.092661 2.418368 13 H 3.539358 4.099431 4.397146 2.090855 3.040895 14 C 1.561506 2.171519 2.169620 1.508068 2.202249 15 H 2.171518 3.055648 2.533038 2.142255 3.052797 16 H 2.169620 2.533038 2.421568 2.137962 2.433780 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073482 1.824035 0.000000 14 C 2.498552 3.481809 2.751391 0.000000 15 H 2.674157 3.736466 2.518175 1.084151 0.000000 16 H 3.305451 4.192584 3.680256 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443525 2.9372332 2.0715003 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7077875489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688680435 A.U. after 9 cycles Convg = 0.5301D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710660 0.000091058 0.000228297 2 1 -0.000040292 0.000057576 0.000022343 3 6 0.002952054 0.000556957 -0.000004632 4 1 0.000301407 0.000145730 -0.000022879 5 1 0.000363560 0.000000859 -0.000011086 6 6 -0.000265573 -0.000637051 0.000706400 7 1 -0.000096176 -0.000147630 -0.000004102 8 1 -0.000050307 -0.000065013 0.000184737 9 6 -0.000710692 0.000090094 -0.000228251 10 1 0.000040249 0.000057614 -0.000022342 11 6 -0.002952841 0.000553301 0.000004604 12 1 -0.000301593 0.000145353 0.000022880 13 1 -0.000363592 0.000000416 0.000011086 14 6 0.000266388 -0.000636782 -0.000706417 15 1 0.000096361 -0.000147522 0.000004106 16 1 0.000050387 -0.000064961 -0.000184745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952841 RMS 0.000673555 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85513 # 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 1.514384 -0.001111 -0.279450 2 1 0 1.928903 0.142454 -1.262658 3 6 0 1.662531 -1.158549 0.329039 4 1 0 2.196552 -1.973046 -0.122825 5 1 0 1.249688 -1.341948 1.302979 6 6 0 0.728949 1.159753 0.276983 7 1 0 0.696258 1.109898 1.359516 8 1 0 1.206683 2.094831 0.002972 9 6 0 -1.514387 -0.002982 0.279448 10 1 0 -1.929096 0.140081 1.262648 11 6 0 -1.661088 -1.160611 -0.329028 12 1 0 -2.194100 -1.975766 0.122841 13 1 0 -1.248005 -1.343511 -1.302960 14 6 0 -0.730387 1.158850 -0.276992 15 1 0 -0.697634 1.109029 -1.359525 16 1 0 -1.209277 2.093338 -0.002986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.092466 2.417891 1.073669 0.000000 5 H 2.090931 3.040933 1.073608 1.824213 0.000000 6 C 1.508023 2.201200 2.499762 3.482547 2.753606 7 H 2.142401 3.054695 2.672344 3.735340 2.514166 8 H 2.137151 2.436226 3.301303 4.188471 3.674686 9 C 3.079906 3.775644 3.380918 4.220668 3.237369 10 H 3.775653 4.611001 3.931647 4.837955 3.507521 11 C 3.380905 3.931625 3.388141 3.947652 3.341997 12 H 4.220658 4.837935 3.947654 4.397521 3.695149 13 H 3.237344 3.507486 3.341983 3.695132 3.609624 14 C 2.526759 3.012710 3.385804 4.289465 3.559634 15 H 2.700370 2.800419 3.682872 4.405103 4.109535 16 H 3.446952 3.903959 4.351125 5.305611 4.421905 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526759 2.700370 3.446952 0.000000 10 H 3.012718 2.800430 3.903964 1.076631 0.000000 11 C 3.385796 3.682862 4.351119 1.316005 2.072936 12 H 4.289458 4.405094 5.305605 2.092466 2.417891 13 H 3.559620 4.109519 4.421893 2.090931 3.040933 14 C 1.560945 2.171606 2.169488 1.508023 2.201201 15 H 2.171605 3.055506 2.540595 2.142402 3.054693 16 H 2.169489 2.540596 2.415967 2.137152 2.436223 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824213 0.000000 14 C 2.499762 3.482547 2.753606 0.000000 15 H 2.672346 3.735342 2.514172 1.084174 0.000000 16 H 3.301306 4.188474 3.674692 1.085211 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743369 2.8865375 2.0530756 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3445768702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689127686 A.U. after 9 cycles Convg = 0.6710D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594654 0.000023478 0.000203024 2 1 -0.000042633 0.000036925 0.000024909 3 6 0.002516800 0.000535119 0.000024302 4 1 0.000252229 0.000129524 -0.000015244 5 1 0.000319232 0.000014226 -0.000014369 6 6 -0.000214873 -0.000551740 0.000573723 7 1 -0.000076150 -0.000123075 -0.000012050 8 1 -0.000046194 -0.000062341 0.000151283 9 6 -0.000594617 0.000022667 -0.000202988 10 1 0.000042612 0.000036966 -0.000024910 11 6 -0.002517540 0.000532007 -0.000024324 12 1 -0.000252394 0.000129208 0.000015244 13 1 -0.000319276 0.000013838 0.000014372 14 6 0.000215576 -0.000551522 -0.000573737 15 1 0.000076304 -0.000122989 0.000012054 16 1 0.000046270 -0.000062293 -0.000151289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517540 RMS 0.000574939 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16944 # 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 1.520218 0.000521 -0.278156 2 1 0 1.924718 0.148465 -1.264953 3 6 0 1.689461 -1.154006 0.330238 4 1 0 2.230781 -1.961466 -0.125490 5 1 0 1.287604 -1.341979 1.308019 6 6 0 0.726545 1.153626 0.282558 7 1 0 0.686434 1.094672 1.364402 8 1 0 1.203892 2.092206 0.019801 9 6 0 -1.520222 -0.001358 0.278154 10 1 0 -1.924916 0.146096 1.264944 11 6 0 -1.688023 -1.156102 -0.330227 12 1 0 -2.228344 -1.964228 0.125506 13 1 0 -1.285923 -1.343588 -1.308001 14 6 0 -0.727976 1.152725 -0.282567 15 1 0 -0.687791 1.093815 -1.364411 16 1 0 -1.206483 2.090716 -0.019816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092271 2.417407 1.073642 0.000000 5 H 2.091020 3.040973 1.073722 1.824361 0.000000 6 C 1.507968 2.200172 2.500928 3.483249 2.755794 7 H 2.142513 3.056495 2.670601 3.734269 2.510349 8 H 2.136349 2.438917 3.296974 4.184240 3.668806 9 C 3.090916 3.777730 3.410773 4.251467 3.277465 10 H 3.777738 4.606525 3.953184 4.862606 3.540693 11 C 3.410762 3.953164 3.441455 4.005940 3.401875 12 H 4.251459 4.862589 4.005941 4.466184 3.761305 13 H 3.277444 3.540663 3.401863 3.761291 3.669687 14 C 2.526256 3.001734 3.397136 4.298499 3.579954 15 H 2.692684 2.780069 3.684543 4.403149 4.120334 16 H 3.445367 3.889360 4.363169 5.314708 4.446010 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526256 2.692684 3.445367 0.000000 10 H 3.001741 2.780079 3.889365 1.076696 0.000000 11 C 3.397129 3.684535 4.363163 1.315948 2.072778 12 H 4.298493 4.403142 5.314703 2.092271 2.417407 13 H 3.579942 4.120321 4.446000 2.091020 3.040973 14 C 1.560448 2.171734 2.169369 1.507968 2.200172 15 H 2.171734 3.055309 2.547801 2.142513 3.056494 16 H 2.169370 2.547802 2.410700 2.136350 2.438914 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073722 1.824361 0.000000 14 C 2.500928 3.483249 2.755793 0.000000 15 H 2.670604 3.734271 2.510354 1.084191 0.000000 16 H 3.296977 4.184242 3.668811 1.085280 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059326 2.8367026 2.0348471 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9887799668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689506844 A.U. after 9 cycles Convg = 0.7990D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.15D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492452 -0.000043521 0.000175649 2 1 -0.000043719 0.000016957 0.000027151 3 6 0.002124627 0.000515024 0.000057521 4 1 0.000209195 0.000113443 -0.000007239 5 1 0.000278196 0.000027213 -0.000017105 6 6 -0.000165225 -0.000470956 0.000443685 7 1 -0.000057073 -0.000099236 -0.000016207 8 1 -0.000040408 -0.000057133 0.000118127 9 6 -0.000492346 -0.000044197 -0.000175622 10 1 0.000043718 0.000017000 -0.000027155 11 6 -0.002125326 0.000512402 -0.000057537 12 1 -0.000209340 0.000113181 0.000007240 13 1 -0.000278253 0.000026876 0.000017111 14 6 0.000165824 -0.000470790 -0.000443697 15 1 0.000057198 -0.000099172 0.000016211 16 1 0.000040479 -0.000057090 -0.000118132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125326 RMS 0.000486236 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48372 # 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 1.525790 0.001683 -0.277034 2 1 0 1.919484 0.152850 -1.267774 3 6 0 1.716540 -1.149001 0.332159 4 1 0 2.264699 -1.949811 -0.127051 5 1 0 1.326534 -1.340373 1.314185 6 6 0 0.724366 1.147463 0.287509 7 1 0 0.677740 1.080221 1.368623 8 1 0 1.201101 2.089228 0.034957 9 6 0 -1.525795 -0.000202 0.277032 10 1 0 -1.919685 0.150487 1.267767 11 6 0 -1.715110 -1.151131 -0.332148 12 1 0 -2.262277 -1.952616 0.127067 13 1 0 -1.324858 -1.342031 -1.314169 14 6 0 -0.725789 1.146564 -0.287518 15 1 0 -0.679080 1.079373 -1.368632 16 1 0 -1.203688 2.087740 -0.034973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092084 2.416942 1.073615 0.000000 5 H 2.091123 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199197 2.502029 3.483905 2.757898 7 H 2.142573 3.058191 2.668857 3.733173 2.506627 8 H 2.135557 2.441873 3.292436 4.179872 3.662557 9 C 3.101477 3.778862 3.440278 4.281600 3.317759 10 H 3.778869 4.600890 3.973181 4.885268 3.572501 11 C 3.440269 3.973165 3.495358 4.064337 3.463788 12 H 4.281593 4.885253 4.064339 4.534104 3.829316 13 H 3.317742 3.572475 3.463778 3.829304 3.733381 14 C 2.525959 2.990960 3.408605 4.307703 3.600325 15 H 2.685973 2.760643 3.687457 4.402649 4.132211 16 H 3.443876 3.875282 4.374816 5.323534 4.469253 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525959 2.685973 3.443875 0.000000 10 H 2.990965 2.760651 3.875286 1.076760 0.000000 11 C 3.408599 3.687450 4.374812 1.315894 2.072628 12 H 4.307699 4.402643 5.323530 2.092084 2.416942 13 H 3.600315 4.132200 4.469244 2.091123 3.041023 14 C 1.560002 2.171888 2.169219 1.507912 2.199197 15 H 2.171888 3.055082 2.554398 2.142573 3.058190 16 H 2.169219 2.554398 2.405806 2.135557 2.441871 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502029 3.483905 2.757898 0.000000 15 H 2.668859 3.733174 2.506630 1.084206 0.000000 16 H 3.292439 4.179874 3.662561 1.085348 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391461 2.7876575 2.0167968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6390186676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689824882 A.U. after 9 cycles Convg = 0.9709D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400035 -0.000109684 0.000148588 2 1 -0.000045089 -0.000002509 0.000030230 3 6 0.001771972 0.000498063 0.000090676 4 1 0.000171709 0.000097167 -0.000000127 5 1 0.000241444 0.000040117 -0.000020720 6 6 -0.000119307 -0.000395109 0.000323319 7 1 -0.000040002 -0.000076909 -0.000016672 8 1 -0.000033120 -0.000049637 0.000086916 9 6 -0.000399858 -0.000110239 -0.000148567 10 1 0.000045110 -0.000002464 -0.000030237 11 6 -0.001772636 0.000495882 -0.000090688 12 1 -0.000171833 0.000096953 0.000000127 13 1 -0.000241513 0.000039826 0.000020729 14 6 0.000119810 -0.000394992 -0.000323329 15 1 0.000040098 -0.000076864 0.000016675 16 1 0.000033181 -0.000049601 -0.000086919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772636 RMS 0.000407555 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.79797 # 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 1.530952 0.002214 -0.276173 2 1 0 1.912801 0.155061 -1.271352 3 6 0 1.743745 -1.143468 0.335039 4 1 0 2.298136 -1.938225 -0.127129 5 1 0 1.366684 -1.336658 1.321865 6 6 0 0.722495 1.141346 0.291640 7 1 0 0.670532 1.066932 1.372056 8 1 0 1.198438 2.085897 0.047857 9 6 0 -1.530957 0.000322 0.276171 10 1 0 -1.913002 0.152706 1.271346 11 6 0 -1.742322 -1.145632 -0.335029 12 1 0 -2.295729 -1.941071 0.127145 13 1 0 -1.365015 -1.338365 -1.321850 14 6 0 -0.723911 1.140449 -0.291649 15 1 0 -0.671855 1.066091 -1.372065 16 1 0 -1.201022 2.084412 -0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416522 1.073587 0.000000 5 H 2.091241 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198301 2.503041 3.484505 2.759864 7 H 2.142569 3.059794 2.667031 3.731972 2.502876 8 H 2.134782 2.445149 3.287649 4.175346 3.655857 9 C 3.111329 3.778655 3.469206 4.310750 3.358171 10 H 3.778661 4.593700 3.991057 4.905243 3.602374 11 C 3.469198 3.991043 3.549881 4.122709 3.528131 12 H 4.310744 4.905231 4.122710 4.600898 3.899480 13 H 3.358156 3.602353 3.528123 3.899469 3.801501 14 C 2.525910 2.980445 3.420284 4.317183 3.620784 15 H 2.680517 2.742365 3.692084 4.404161 4.145613 16 H 3.442579 3.862018 4.386056 5.332167 4.491439 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525910 2.680517 3.442579 0.000000 10 H 2.980450 2.742371 3.862022 1.076825 0.000000 11 C 3.420279 3.692078 4.386052 1.315846 2.072499 12 H 4.317179 4.404156 5.332163 2.091911 2.416522 13 H 3.620776 4.145604 4.491432 2.091241 3.041093 14 C 1.559589 2.172047 2.169000 1.507858 2.198301 15 H 2.172047 3.054865 2.560113 2.142569 3.059794 16 H 2.169000 2.560113 2.401369 2.134782 2.445147 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073929 1.824574 0.000000 14 C 2.503041 3.484505 2.759864 0.000000 15 H 2.667033 3.731973 2.502879 1.084222 0.000000 16 H 3.287651 4.175348 3.655860 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738728 2.7395182 1.9989955 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2958312610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690089178 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316558 -0.000175020 0.000124228 2 1 -0.000047765 -0.000021729 0.000036269 3 6 0.001457342 0.000485949 0.000120059 4 1 0.000139638 0.000080592 0.000005292 5 1 0.000209920 0.000053366 -0.000027629 6 6 -0.000079341 -0.000324873 0.000217634 7 1 -0.000025641 -0.000056700 -0.000014054 8 1 -0.000024782 -0.000040344 0.000058907 9 6 -0.000316311 -0.000175466 -0.000124213 10 1 0.000047806 -0.000021680 -0.000036278 11 6 -0.001457978 0.000484160 -0.000120068 12 1 -0.000139741 0.000080418 -0.000005292 13 1 -0.000210003 0.000053114 0.000027640 14 6 0.000079754 -0.000324798 -0.000217642 15 1 0.000025712 -0.000056671 0.000014056 16 1 0.000024832 -0.000040317 -0.000058910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457978 RMS 0.000339577 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.11216 # 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 1.535478 0.001925 -0.275662 2 1 0 1.904109 0.154452 -1.275934 3 6 0 1.770957 -1.137349 0.339114 4 1 0 2.330747 -1.926913 -0.125375 5 1 0 1.408242 -1.330300 1.331460 6 6 0 0.721018 1.135395 0.294758 7 1 0 0.665159 1.055256 1.374589 8 1 0 1.196075 2.082230 0.057889 9 6 0 -1.535482 0.000026 0.275661 10 1 0 -1.904307 0.152106 1.275929 11 6 0 -1.769543 -1.139547 -0.339104 12 1 0 -2.328354 -1.929799 0.125392 13 1 0 -1.406582 -1.332059 -1.331446 14 6 0 -0.722426 1.134500 -0.294768 15 1 0 -0.666468 1.054421 -1.374598 16 1 0 -1.198654 2.080747 -0.057906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416171 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824646 0.000000 6 C 1.507806 2.197505 2.503938 3.485035 2.761645 7 H 2.142496 3.061326 2.665054 3.730603 2.498982 8 H 2.134039 2.448822 3.282571 4.170646 3.648611 9 C 3.120056 3.776516 3.497168 4.338392 3.398527 10 H 3.776521 4.584326 4.005981 4.921550 3.629544 11 C 3.497162 4.005970 3.604875 4.180670 3.595203 12 H 4.338386 4.921540 4.180671 4.665845 3.971920 13 H 3.398515 3.629527 3.595197 3.971912 3.874830 14 C 2.526108 2.970162 3.432210 4.326985 3.641373 15 H 2.676560 2.725352 3.698879 4.408197 4.161018 16 H 3.441569 3.849850 4.396858 5.340652 4.512371 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526107 2.676560 3.441569 0.000000 10 H 2.970166 2.725357 3.849853 1.076893 0.000000 11 C 3.432206 3.698875 4.396855 1.315806 2.072405 12 H 4.326982 4.408194 5.340649 2.091758 2.416171 13 H 3.641367 4.161010 4.512365 2.091376 3.041197 14 C 1.559189 2.172193 2.168687 1.507806 2.197505 15 H 2.172193 3.054711 2.564659 2.142496 3.061326 16 H 2.168687 2.564659 2.397527 2.134039 2.448820 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074031 1.824646 0.000000 14 C 2.503938 3.485035 2.761645 0.000000 15 H 2.665055 3.730604 2.498984 1.084240 0.000000 16 H 3.282572 4.170648 3.648614 1.085487 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098496 2.6926153 1.9816109 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9618802351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690307632 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244126 -0.000239127 0.000104401 2 1 -0.000052308 -0.000040933 0.000048239 3 6 0.001180853 0.000480105 0.000143011 4 1 0.000113023 0.000063908 0.000008827 5 1 0.000184454 0.000067415 -0.000041038 6 6 -0.000046715 -0.000261157 0.000129528 7 1 -0.000014268 -0.000039072 -0.000009553 8 1 -0.000016198 -0.000030125 0.000034985 9 6 -0.000243809 -0.000239477 -0.000104391 10 1 0.000052371 -0.000040878 -0.000048250 11 6 -0.001181472 0.000478661 -0.000143017 12 1 -0.000113105 0.000063767 -0.000008826 13 1 -0.000184551 0.000067195 0.000041051 14 6 0.000047047 -0.000261117 -0.000129533 15 1 0.000014316 -0.000039057 0.000009555 16 1 0.000016235 -0.000030108 -0.000034987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181472 RMS 0.000283461 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.42627 # 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 1.539096 0.000624 -0.275568 2 1 0 1.892820 0.150364 -1.281706 3 6 0 1.797943 -1.130616 0.344562 4 1 0 2.362028 -1.916133 -0.121519 5 1 0 1.451259 -1.320796 1.343270 6 6 0 0.720009 1.129761 0.296690 7 1 0 0.661929 1.045687 1.376131 8 1 0 1.194201 2.078267 0.064465 9 6 0 -1.539097 -0.001280 0.275567 10 1 0 -1.893012 0.148032 1.281702 11 6 0 -1.796537 -1.132847 -0.344552 12 1 0 -2.359650 -1.919058 0.121536 13 1 0 -1.449614 -1.322607 -1.343257 14 6 0 -0.721409 1.128866 -0.296700 15 1 0 -0.663226 1.044856 -1.376140 16 1 0 -1.196776 2.076786 -0.064482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091531 3.041347 1.074140 1.824701 0.000000 6 C 1.507758 2.196825 2.504703 3.485483 2.763202 7 H 2.142356 3.062808 2.662885 3.729030 2.494867 8 H 2.133348 2.452968 3.277176 4.165769 3.640748 9 C 3.127143 3.771757 3.523634 4.363842 3.438509 10 H 3.771761 4.572045 4.017004 4.933069 3.653135 11 C 3.523629 4.016995 3.659941 4.237564 3.665004 12 H 4.363838 4.933062 4.237565 4.727930 4.046428 13 H 3.438500 3.653122 3.664999 4.046422 3.953795 14 C 2.526511 2.960050 3.444359 4.337083 3.662080 15 H 2.674304 2.709687 3.708213 4.415166 4.178821 16 H 3.440930 3.839055 4.407163 5.348994 4.531823 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 2.526511 2.674304 3.440930 0.000000 10 H 2.960053 2.709691 3.839057 1.076967 0.000000 11 C 3.444356 3.708209 4.407160 1.315776 2.072356 12 H 4.337081 4.415163 5.348992 2.091627 2.415905 13 H 3.662075 4.178816 4.531819 2.091531 3.041347 14 C 1.558781 2.172305 2.168263 1.507758 2.196825 15 H 2.172305 3.054675 2.567745 2.142356 3.062808 16 H 2.168263 2.567745 2.394452 2.133348 2.452967 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824701 0.000000 14 C 2.504702 3.485483 2.763202 0.000000 15 H 2.662885 3.729031 2.494868 1.084267 0.000000 16 H 3.277178 4.165771 3.640751 1.085565 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466326 2.6474849 1.9648937 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6417406293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690488584 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 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 0.000186203 -0.000300303 0.000089866 2 1 -0.000058841 -0.000059994 0.000069233 3 6 0.000943619 0.000480605 0.000158331 4 1 0.000091713 0.000047805 0.000011050 5 1 0.000165523 0.000082388 -0.000064152 6 6 -0.000021854 -0.000204841 0.000060106 7 1 -0.000005710 -0.000024405 -0.000005102 8 1 -0.000008530 -0.000020435 0.000015777 9 6 -0.000185817 -0.000300575 -0.000089859 10 1 0.000058926 -0.000059930 -0.000069246 11 6 -0.000944230 0.000479455 -0.000158336 12 1 -0.000091774 0.000047690 -0.000011049 13 1 -0.000165637 0.000082191 0.000064167 14 6 0.000022115 -0.000204827 -0.000060110 15 1 0.000005740 -0.000024400 0.000005103 16 1 0.000008555 -0.000020426 -0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944230 RMS 0.000240473 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 9.74030 # 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 1.541566 -0.001825 -0.275903 2 1 0 1.878536 0.142326 -1.288674 3 6 0 1.824368 -1.123292 0.351426 4 1 0 2.391426 -1.906147 -0.115459 5 1 0 1.495536 -1.307830 1.357328 6 6 0 0.719512 1.124597 0.297333 7 1 0 0.661020 1.038644 1.376641 8 1 0 1.192980 2.074069 0.067174 9 6 0 -1.541564 -0.003732 0.275903 10 1 0 -1.878716 0.140011 1.288671 11 6 0 -1.822972 -1.125555 -0.351416 12 1 0 -2.389060 -1.909109 0.115476 13 1 0 -1.493908 -1.309696 -1.357315 14 6 0 -0.720906 1.123703 -0.297342 15 1 0 -0.662307 1.037814 -1.376650 16 1 0 -1.195550 2.072590 -0.067192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415727 1.073499 0.000000 5 H 2.091701 3.041541 1.074255 1.824748 0.000000 6 C 1.507713 2.196272 2.505322 3.485844 2.764508 7 H 2.142158 3.064252 2.660529 3.727260 2.490529 8 H 2.132733 2.457630 3.271478 4.160740 3.632256 9 C 3.132122 3.763817 3.548044 4.386429 3.477662 10 H 3.763820 4.556276 4.023331 4.938872 3.672402 11 C 3.548041 4.023325 3.714443 4.292570 3.737048 12 H 4.386426 4.938866 4.292570 4.786062 4.122356 13 H 3.477655 3.672392 3.737044 4.122351 4.038077 14 C 2.527064 2.950074 3.456632 4.347377 3.682784 15 H 2.673864 2.695463 3.720239 4.425245 4.199163 16 H 3.440721 3.829875 4.416877 5.357152 4.549554 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 2.527064 2.673864 3.440721 0.000000 10 H 2.950076 2.695466 3.829876 1.077048 0.000000 11 C 3.456630 3.720236 4.416875 1.315753 2.072354 12 H 4.347375 4.425243 5.357150 2.091518 2.415727 13 H 3.682781 4.199159 4.549551 2.091701 3.041541 14 C 1.558346 2.172366 2.167725 1.507713 2.196272 15 H 2.172366 3.054801 2.569153 2.142158 3.064251 16 H 2.167725 2.569153 2.392307 2.132733 2.457629 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074255 1.824748 0.000000 14 C 2.505322 3.485844 2.764508 0.000000 15 H 2.660529 3.727260 2.490530 1.084304 0.000000 16 H 3.271479 4.160740 3.632257 1.085653 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836650 2.6047596 1.9491202 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3408906779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690640375 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145070 -0.000354607 0.000080165 2 1 -0.000066884 -0.000077997 0.000100431 3 6 0.000746848 0.000484959 0.000166370 4 1 0.000074975 0.000033514 0.000013077 5 1 0.000152774 0.000097517 -0.000097982 6 6 -0.000004147 -0.000156500 0.000009063 7 1 0.000000573 -0.000012970 -0.000003076 8 1 -0.000003152 -0.000013252 0.000001676 9 6 -0.000144624 -0.000354822 -0.000080161 10 1 0.000066989 -0.000077923 -0.000100445 11 6 -0.000747458 0.000484052 -0.000166374 12 1 -0.000075018 0.000033420 -0.000013077 13 1 -0.000152905 0.000097336 0.000097998 14 6 0.000004346 -0.000156504 -0.000009065 15 1 -0.000000556 -0.000012972 0.000003077 16 1 0.000003168 -0.000013250 -0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747458 RMS 0.000211036 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05428 # 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 1.542776 -0.005443 -0.276606 2 1 0 1.861226 0.130257 -1.296601 3 6 0 1.849906 -1.115455 0.359559 4 1 0 2.418532 -1.897130 -0.107339 5 1 0 1.540638 -1.291430 1.373296 6 6 0 0.719518 1.120009 0.296708 7 1 0 0.662374 1.034306 1.376159 8 1 0 1.192484 2.069708 0.065985 9 6 0 -1.542769 -0.007352 0.276606 10 1 0 -1.861389 0.127963 1.296598 11 6 0 -1.848521 -1.117751 -0.359549 12 1 0 -2.416178 -1.900126 0.107356 13 1 0 -1.539032 -1.293352 -1.373284 14 6 0 -0.720906 1.119115 -0.296718 15 1 0 -0.663656 1.033473 -1.376168 16 1 0 -1.195049 2.068229 -0.066003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415622 1.073474 0.000000 5 H 2.091876 3.041763 1.074373 1.824789 0.000000 6 C 1.507676 2.195846 2.505799 3.486120 2.765559 7 H 2.141919 3.065647 2.658041 3.725342 2.486041 8 H 2.132212 2.462788 3.265526 4.155604 3.623192 9 C 3.134746 3.752478 3.570016 4.405744 3.515534 10 H 3.752480 4.536799 4.024655 4.938600 3.687051 11 C 3.570014 4.024650 3.767689 4.344972 3.810421 12 H 4.405742 4.938596 4.344973 4.839476 4.198750 13 H 3.515529 3.687044 3.810419 4.198747 4.126508 14 C 2.527704 2.940240 3.468873 4.357714 3.703276 15 H 2.675205 2.682752 3.734788 4.438271 4.221805 16 H 3.440952 3.822423 4.425912 5.365049 4.565399 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527704 2.675205 3.440952 0.000000 10 H 2.940241 2.682754 3.822424 1.077132 0.000000 11 C 3.468871 3.734786 4.425911 1.315737 2.072388 12 H 4.357713 4.438269 5.365048 2.091431 2.415623 13 H 3.703273 4.221802 4.565397 2.091876 3.041763 14 C 1.557876 2.172366 2.167082 1.507676 2.195846 15 H 2.172366 3.055104 2.568822 2.141919 3.065647 16 H 2.167082 2.568823 2.391179 2.132212 2.462788 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505799 3.486120 2.765559 0.000000 15 H 2.658041 3.725343 2.486041 1.084354 0.000000 16 H 3.265526 4.155605 3.623193 1.085753 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204780 2.5649396 1.9344890 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0638294062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770606 A.U. after 10 cycles Convg = 0.2473D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.36D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119862 -0.000397077 0.000074133 2 1 -0.000075075 -0.000093228 0.000139108 3 6 0.000590369 0.000488789 0.000168473 4 1 0.000061692 0.000022362 0.000015896 5 1 0.000144582 0.000110992 -0.000139376 6 6 0.000007813 -0.000116382 -0.000025351 7 1 0.000005239 -0.000004773 -0.000005090 8 1 -0.000000951 -0.000010143 -0.000007402 9 6 -0.000119367 -0.000397254 -0.000074129 10 1 0.000075197 -0.000093143 -0.000139121 11 6 -0.000590978 0.000488073 -0.000168477 12 1 -0.000061720 0.000022285 -0.000015897 13 1 -0.000144727 0.000110821 0.000139391 14 6 -0.000007665 -0.000116398 0.000025349 15 1 -0.000005233 -0.000004780 0.000005089 16 1 0.000000963 -0.000010143 0.000007402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590978 RMS 0.000193516 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36830 # 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 1.542781 -0.010127 -0.277546 2 1 0 1.841241 0.114514 -1.305051 3 6 0 1.874377 -1.107210 0.368658 4 1 0 2.443269 -1.889090 -0.097526 5 1 0 1.586079 -1.271961 1.390547 6 6 0 0.719956 1.116004 0.294982 7 1 0 0.665686 1.032509 1.374814 8 1 0 1.192666 2.065234 0.061308 9 6 0 -1.542768 -0.012036 0.277546 10 1 0 -1.841384 0.112244 1.305049 11 6 0 -1.873002 -1.109536 -0.368648 12 1 0 -2.440925 -1.892116 0.097542 13 1 0 -1.584499 -1.273939 -1.390535 14 6 0 -0.721339 1.115109 -0.294992 15 1 0 -0.666966 1.031672 -1.374823 16 1 0 -1.195225 2.063754 -0.061326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092041 3.041985 1.074484 1.824824 0.000000 6 C 1.507648 2.195534 2.506152 3.486325 2.766372 7 H 2.141654 3.066973 2.655500 3.723349 2.481523 8 H 2.131789 2.468379 3.259385 4.150411 3.613658 9 C 3.135083 3.737934 3.589511 4.421821 3.551883 10 H 3.737935 4.513796 4.021290 4.932626 3.697410 11 C 3.589509 4.021287 3.819224 4.394474 3.884120 12 H 4.421820 4.932623 4.394475 4.888088 4.274718 13 H 3.551880 3.697405 3.884119 4.274716 4.217462 14 C 2.528379 2.930568 3.480930 4.367945 3.723349 15 H 2.678123 2.671544 3.751395 4.453751 4.246200 16 H 3.441571 3.816611 4.434225 5.372609 4.579365 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 2.528379 2.678123 3.441571 0.000000 10 H 2.930569 2.671546 3.816611 1.077210 0.000000 11 C 3.480929 3.751394 4.434225 1.315723 2.072440 12 H 4.367945 4.453750 5.372608 2.091360 2.415571 13 H 3.723347 4.246198 4.579364 2.092041 3.041985 14 C 1.557370 2.172306 2.166357 1.507648 2.195534 15 H 2.172306 3.055564 2.566896 2.141654 3.066973 16 H 2.166357 2.566896 2.391039 2.131789 2.468379 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074484 1.824824 0.000000 14 C 2.506152 3.486325 2.766372 0.000000 15 H 2.655501 3.723349 2.481523 1.084414 0.000000 16 H 3.259386 4.150412 3.613659 1.085861 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569227 2.5281646 1.9210304 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8122239493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690885398 A.U. after 10 cycles Convg = 0.2638D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.29D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106921 -0.000424895 0.000070808 2 1 -0.000081538 -0.000104061 0.000179318 3 6 0.000471062 0.000488638 0.000166003 4 1 0.000050956 0.000014930 0.000019632 5 1 0.000138475 0.000120860 -0.000181945 6 6 0.000015623 -0.000084527 -0.000046254 7 1 0.000008746 0.000000564 -0.000010727 8 1 -0.000001634 -0.000011063 -0.000012239 9 6 -0.000106394 -0.000425049 -0.000070805 10 1 0.000081672 -0.000103966 -0.000179329 11 6 -0.000471668 0.000488066 -0.000166007 12 1 -0.000050975 0.000014867 -0.000019632 13 1 -0.000138631 0.000120695 0.000181958 14 6 -0.000015515 -0.000084550 0.000046254 15 1 -0.000008747 0.000000552 0.000010726 16 1 0.000001647 -0.000011061 0.000012239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488638 RMS 0.000184272 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.68240 # 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 1.541773 -0.015692 -0.278562 2 1 0 1.819141 0.095725 -1.313537 3 6 0 1.897803 -1.098642 0.378367 4 1 0 2.465891 -1.881881 -0.086475 5 1 0 1.631513 -1.249969 1.408376 6 6 0 0.720721 1.112501 0.292402 7 1 0 0.670502 1.032835 1.372785 8 1 0 1.193392 2.060664 0.053841 9 6 0 -1.541753 -0.017601 0.278562 10 1 0 -1.819260 0.093482 1.313535 11 6 0 -1.896439 -1.100997 -0.378357 12 1 0 -2.463555 -1.884935 0.086491 13 1 0 -1.629961 -1.252003 -1.408364 14 6 0 -0.722100 1.111605 -0.292412 15 1 0 -0.671782 1.031991 -1.372794 16 1 0 -1.195946 2.059183 -0.053859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092187 3.042187 1.074582 1.824849 0.000000 6 C 1.507629 2.195313 2.506405 3.486472 2.766985 7 H 2.141370 3.068203 2.652984 3.721347 2.477095 8 H 2.131459 2.474322 3.253110 4.145190 3.603749 9 C 3.133452 3.720649 3.606820 4.435087 3.586758 10 H 3.720650 4.487703 4.014007 4.921850 3.704280 11 C 3.606819 4.014005 3.868967 4.441271 3.957405 12 H 4.435086 4.921847 4.441271 4.932481 4.349730 13 H 3.586755 3.704277 3.957404 4.349728 4.309436 14 C 2.529054 2.921064 3.492710 4.377973 3.742887 15 H 2.682314 2.661729 3.769473 4.471046 4.271699 16 H 3.442485 3.812179 4.441842 5.379785 4.591638 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529053 2.682314 3.442485 0.000000 10 H 2.921065 2.661730 3.812179 1.077274 0.000000 11 C 3.492709 3.769472 4.441841 1.315710 2.072496 12 H 4.377973 4.471045 5.379785 2.091303 2.415551 13 H 3.742886 4.271698 4.591637 2.092188 3.042187 14 C 1.556837 2.172193 2.165575 1.507629 2.195313 15 H 2.172193 3.056129 2.563655 2.141370 3.068203 16 H 2.165575 2.563655 2.391764 2.131459 2.474322 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074582 1.824849 0.000000 14 C 2.506405 3.486472 2.766985 0.000000 15 H 2.652984 3.721347 2.477096 1.084479 0.000000 16 H 3.253111 4.145190 3.603749 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932302 2.4941857 1.9086056 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5845407692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690989107 A.U. after 10 cycles Convg = 0.2621D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.28D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101983 -0.000439275 0.000069777 2 1 -0.000084905 -0.000109985 0.000215548 3 6 0.000382602 0.000483990 0.000159895 4 1 0.000042345 0.000010726 0.000023627 5 1 0.000132333 0.000126230 -0.000219967 6 6 0.000020534 -0.000060538 -0.000057424 7 1 0.000011271 0.000003699 -0.000017987 8 1 -0.000003976 -0.000014470 -0.000014091 9 6 -0.000101439 -0.000439417 -0.000069774 10 1 0.000085045 -0.000109885 -0.000215557 11 6 -0.000383202 0.000483525 -0.000159898 12 1 -0.000042358 0.000010673 -0.000023627 13 1 -0.000132494 0.000126072 0.000219977 14 6 -0.000020457 -0.000060566 0.000057423 15 1 -0.000011276 0.000003685 0.000017986 16 1 0.000003994 -0.000014465 0.000014091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483990 RMS 0.000179442 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99659 # 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 1.539986 -0.021946 -0.279508 2 1 0 1.795497 0.074551 -1.321635 3 6 0 1.920347 -1.089805 0.388377 4 1 0 2.486833 -1.875282 -0.074604 5 1 0 1.676776 -1.225986 1.426178 6 6 0 0.721707 1.109374 0.289223 7 1 0 0.676364 1.034777 1.370248 8 1 0 1.194504 2.055988 0.044329 9 6 0 -1.539958 -0.023853 0.279508 10 1 0 -1.795589 0.072338 1.321634 11 6 0 -1.918994 -1.092189 -0.388368 12 1 0 -2.484506 -1.878363 0.074621 13 1 0 -1.675254 -1.228076 -1.426167 14 6 0 -0.723081 1.108476 -0.289232 15 1 0 -0.677646 1.033926 -1.370257 16 1 0 -1.197052 2.054506 -0.044347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415549 1.073421 0.000000 5 H 2.092316 3.042362 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486576 2.767442 7 H 2.141075 3.069320 2.650550 3.719387 2.472853 8 H 2.131206 2.480553 3.246727 4.139945 3.593529 9 C 3.130265 3.701162 3.622405 4.446148 3.620408 10 H 3.701163 4.459010 4.003714 4.907326 3.708625 11 C 3.622404 4.003713 3.917126 4.485866 4.029894 12 H 4.446147 4.907324 4.485866 4.973579 4.423638 13 H 3.620407 3.708622 4.029893 4.423637 4.401362 14 C 2.529708 2.911717 3.504185 4.387759 3.761870 15 H 2.687470 2.653150 3.788482 4.489559 4.297739 16 H 3.443593 3.808810 4.448833 5.386572 4.602495 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 C 2.529708 2.687470 3.443592 0.000000 10 H 2.911717 2.653150 3.808810 1.077324 0.000000 11 C 3.504184 3.788482 4.448833 1.315700 2.072548 12 H 4.387759 4.489558 5.386571 2.091257 2.415549 13 H 3.761869 4.297738 4.602494 2.092316 3.042362 14 C 1.556285 2.172039 2.164758 1.507621 2.195164 15 H 2.172039 3.056749 2.559416 2.141075 3.069320 16 H 2.164758 2.559416 2.393199 2.131206 2.480553 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824864 0.000000 14 C 2.506584 3.486576 2.767442 0.000000 15 H 2.650550 3.719387 2.472853 1.084544 0.000000 16 H 3.246727 4.139945 3.593529 1.086088 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298748 2.4625333 1.8969849 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3772525491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084531 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.36D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101846 -0.000443929 0.000070815 2 1 -0.000084866 -0.000111617 0.000245266 3 6 0.000317026 0.000476319 0.000150818 4 1 0.000035633 0.000008712 0.000027154 5 1 0.000125078 0.000127457 -0.000250950 6 6 0.000023392 -0.000043324 -0.000062258 7 1 0.000012899 0.000005327 -0.000024927 8 1 -0.000006744 -0.000018616 -0.000014160 9 6 -0.000101296 -0.000444066 -0.000070812 10 1 0.000085007 -0.000111516 -0.000245273 11 6 -0.000317615 0.000475932 -0.000150822 12 1 -0.000035644 0.000008667 -0.000027154 13 1 -0.000125238 0.000127307 0.000250957 14 6 -0.000023337 -0.000043355 0.000062258 15 1 -0.000012906 0.000005311 0.000024927 16 1 0.000006767 -0.000018607 0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476319 RMS 0.000176432 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.31084 # 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 1.537637 -0.028728 -0.280271 2 1 0 1.770782 0.051548 -1.329032 3 6 0 1.942217 -1.080725 0.398459 4 1 0 2.506546 -1.869075 -0.062234 5 1 0 1.721827 -1.200437 1.443516 6 6 0 0.722826 1.106498 0.285654 7 1 0 0.682898 1.037885 1.367352 8 1 0 1.195864 2.051184 0.033401 9 6 0 -1.537600 -0.030632 0.280271 10 1 0 -1.770845 0.049365 1.329032 11 6 0 -1.940875 -1.083135 -0.398449 12 1 0 -2.504227 -1.872181 0.062251 13 1 0 -1.720337 -1.202584 -1.443506 14 6 0 -0.724197 1.105599 -0.285664 15 1 0 -0.684184 1.037026 -1.367361 16 1 0 -1.198406 2.049700 -0.033419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767779 7 H 2.140772 3.070316 2.648235 3.717503 2.468859 8 H 2.131018 2.487027 3.240242 4.134667 3.583030 9 C 3.125907 3.679946 3.636728 4.455593 3.653143 10 H 3.679947 4.428141 3.991227 4.890001 3.711316 11 C 3.636728 3.991227 3.964023 4.528830 4.101462 12 H 4.455592 4.890000 4.528830 5.012321 4.496518 13 H 3.653142 3.711315 4.101461 4.496517 4.492593 14 C 2.530340 2.902509 3.515366 4.397307 3.780331 15 H 2.693341 2.645655 3.808014 4.508829 4.323906 16 H 3.444812 3.806219 4.455288 5.392986 4.612211 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530340 2.693341 3.444812 0.000000 10 H 2.902510 2.645656 3.806219 1.077358 0.000000 11 C 3.515366 3.808013 4.455288 1.315696 2.072597 12 H 4.397307 4.508829 5.392986 2.091220 2.415558 13 H 3.780330 4.323905 4.612211 2.092432 3.042514 14 C 1.555725 2.171857 2.163924 1.507623 2.195073 15 H 2.171857 3.057379 2.554453 2.140772 3.070316 16 H 2.163924 2.554453 2.395202 2.131018 2.487027 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506708 3.486649 2.767779 0.000000 15 H 2.648235 3.717503 2.468859 1.084607 0.000000 16 H 3.240242 4.134667 3.583030 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673910 2.4327105 1.8859330 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1863834444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691173319 A.U. after 10 cycles Convg = 0.2406D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.42D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104623 -0.000442485 0.000073568 2 1 -0.000081862 -0.000109998 0.000268550 3 6 0.000266696 0.000467124 0.000139318 4 1 0.000030509 0.000007941 0.000029841 5 1 0.000116459 0.000125457 -0.000275121 6 6 0.000024780 -0.000031312 -0.000063190 7 1 0.000013753 0.000005990 -0.000030573 8 1 -0.000009235 -0.000022426 -0.000013268 9 6 -0.000104075 -0.000442622 -0.000073565 10 1 0.000082000 -0.000109901 -0.000268554 11 6 -0.000267274 0.000466797 -0.000139322 12 1 -0.000030519 0.000007902 -0.000029841 13 1 -0.000116617 0.000125317 0.000275126 14 6 -0.000024741 -0.000031343 0.000063190 15 1 -0.000013761 0.000005973 0.000030573 16 1 0.000009263 -0.000022415 0.000013268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467124 RMS 0.000173951 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.62511 # 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 1.534898 -0.035919 -0.280773 2 1 0 1.745350 0.027125 -1.335517 3 6 0 1.963598 -1.071410 0.408457 4 1 0 2.525408 -1.863081 -0.049582 5 1 0 1.766676 -1.173627 1.460094 6 6 0 0.724016 1.103771 0.281851 7 1 0 0.689829 1.041810 1.364205 8 1 0 1.197369 2.046229 0.021526 9 6 0 -1.534852 -0.037819 0.280773 10 1 0 -1.745383 0.024974 1.335516 11 6 0 -1.962268 -1.073847 -0.408448 12 1 0 -2.523096 -1.866209 0.049598 13 1 0 -1.765220 -1.175830 -1.460084 14 6 0 -0.725384 1.102870 -0.281861 15 1 0 -0.691120 1.040942 -1.364214 16 1 0 -1.199904 2.044743 -0.021544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092539 3.042647 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768021 7 H 2.140465 3.071189 2.646060 3.715714 2.465148 8 H 2.130880 2.493718 3.233650 4.129340 3.572263 9 C 3.120689 3.657367 3.650173 4.463902 3.685234 10 H 3.657368 4.395411 3.977189 4.870616 3.713047 11 C 3.650173 3.977188 4.009958 4.570657 4.172102 12 H 4.463902 4.870615 4.570658 5.049479 4.568514 13 H 3.685233 3.713047 4.172101 4.568513 4.582765 14 C 2.530952 2.893431 3.526281 4.406639 3.798317 15 H 2.699746 2.639135 3.827783 4.528538 4.349919 16 H 3.446084 3.804186 4.461284 5.399058 4.621013 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086305 1.751925 0.000000 9 C 2.530952 2.699746 3.446084 0.000000 10 H 2.893431 2.639135 3.804186 1.077381 0.000000 11 C 3.526281 3.827782 4.461284 1.315699 2.072645 12 H 4.406639 4.528538 5.399058 2.091191 2.415574 13 H 3.798317 4.349919 4.621013 2.092539 3.042647 14 C 1.555164 2.171656 2.163088 1.507636 2.195032 15 H 2.171656 3.057988 2.548974 2.140465 3.071189 16 H 2.163088 2.548974 2.397660 2.130880 2.493718 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486699 2.768021 0.000000 15 H 2.646060 3.715714 2.465148 1.084664 0.000000 16 H 3.233650 4.129340 3.572264 1.086305 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062601 2.4043007 1.8752538 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0084567937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691256319 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 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 0.000109357 -0.000437266 0.000077543 2 1 -0.000076543 -0.000106033 0.000286602 3 6 0.000225380 0.000457046 0.000125771 4 1 0.000026557 0.000007789 0.000031636 5 1 0.000106565 0.000121093 -0.000293843 6 6 0.000025110 -0.000022906 -0.000061673 7 1 0.000013988 0.000006043 -0.000034760 8 1 -0.000011225 -0.000025506 -0.000011854 9 6 -0.000108816 -0.000437406 -0.000077540 10 1 0.000076676 -0.000105941 -0.000286605 11 6 -0.000225946 0.000456768 -0.000125775 12 1 -0.000026566 0.000007756 -0.000031636 13 1 -0.000106717 0.000120965 0.000293846 14 6 -0.000025081 -0.000022937 0.000061673 15 1 -0.000013996 0.000006026 0.000034760 16 1 0.000011257 -0.000025491 0.000011855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457046 RMS 0.000171437 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.93941 # 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 1.531896 -0.043434 -0.280960 2 1 0 1.719460 0.001576 -1.340945 3 6 0 1.984634 -1.061862 0.418272 4 1 0 2.543702 -1.857165 -0.036790 5 1 0 1.811341 -1.145767 1.475720 6 6 0 0.725236 1.101115 0.277921 7 1 0 0.696969 1.046298 1.360884 8 1 0 1.198947 2.041103 0.009035 9 6 0 -1.531842 -0.045330 0.280960 10 1 0 -1.719461 -0.000543 1.340945 11 6 0 -1.983316 -1.064325 -0.418262 12 1 0 -2.541397 -1.860316 0.036806 13 1 0 -1.809919 -1.148025 -1.475710 14 6 0 -0.726601 1.100213 -0.277930 15 1 0 -0.698266 1.045421 -1.360893 16 1 0 -1.201476 2.039615 -0.009053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506840 3.486729 2.768181 7 H 2.140156 3.071939 2.644037 3.714028 2.461740 8 H 2.130786 2.500610 3.226944 4.123949 3.561227 9 C 3.114843 3.633695 3.663030 4.471438 3.716892 10 H 3.633695 4.361046 3.962076 4.849717 3.714333 11 C 3.663030 3.962075 4.055172 4.611725 4.241842 12 H 4.471438 4.849717 4.611725 5.085633 4.639762 13 H 3.716891 3.714333 4.241842 4.639761 4.671667 14 C 2.531550 2.884479 3.536956 4.415780 3.815870 15 H 2.706564 2.633517 3.847599 4.548473 4.375592 16 H 3.447369 3.802554 4.466885 5.404815 4.629069 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531550 2.706564 3.447369 0.000000 10 H 2.884479 2.633517 3.802554 1.077393 0.000000 11 C 3.536956 3.847599 4.466885 1.315709 2.072694 12 H 4.415780 4.548473 5.404815 2.091169 2.415598 13 H 3.815870 4.375592 4.629069 2.092642 3.042769 14 C 1.554607 2.171444 2.162258 1.507661 2.195039 15 H 2.171444 3.058554 2.543128 2.140156 3.071939 16 H 2.162258 2.543128 2.400492 2.130786 2.500610 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506840 3.486729 2.768181 0.000000 15 H 2.644037 3.714028 2.461740 1.084718 0.000000 16 H 3.226944 4.123949 3.561227 1.086407 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468763 2.3769910 1.8648004 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8407613639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333790 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115630 -0.000429328 0.000082212 2 1 -0.000069448 -0.000100309 0.000300691 3 6 0.000188394 0.000445941 0.000110332 4 1 0.000023362 0.000007905 0.000032617 5 1 0.000095507 0.000114939 -0.000308524 6 6 0.000024648 -0.000016789 -0.000058440 7 1 0.000013739 0.000005688 -0.000037674 8 1 -0.000012729 -0.000027812 -0.000010108 9 6 -0.000115098 -0.000429474 -0.000082209 10 1 0.000069573 -0.000100226 -0.000300692 11 6 -0.000188946 0.000445709 -0.000110336 12 1 -0.000023372 0.000007875 -0.000032617 13 1 -0.000095650 0.000114824 0.000308525 14 6 -0.000024627 -0.000016820 0.000058440 15 1 -0.000013746 0.000005671 0.000037674 16 1 0.000012764 -0.000027796 0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445941 RMS 0.000168629 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.25370 # 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 1.528730 -0.051213 -0.280796 2 1 0 1.693309 -0.024887 -1.345222 3 6 0 2.005430 -1.052081 0.427836 4 1 0 2.561639 -1.851230 -0.023952 5 1 0 1.855832 -1.117008 1.490265 6 6 0 0.726457 1.098474 0.273938 7 1 0 0.704186 1.051168 1.357444 8 1 0 1.200550 2.035791 -0.003838 9 6 0 -1.528665 -0.053106 0.280796 10 1 0 -1.693277 -0.026974 1.345222 11 6 0 -2.004124 -1.054570 -0.427826 12 1 0 -2.559342 -1.854403 0.023968 13 1 0 -1.854445 -1.119321 -1.490255 14 6 0 -0.727818 1.097570 -0.273948 15 1 0 -0.705488 1.050282 -1.357454 16 1 0 -1.203073 2.034302 0.003820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.091155 2.415632 1.073367 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.139847 3.072567 2.642171 3.712452 2.458641 8 H 2.130726 2.507692 3.220114 4.118482 3.549913 9 C 3.108545 3.609135 3.675514 4.478472 3.748269 10 H 3.609135 4.325213 3.946249 4.827718 3.715560 11 C 3.675514 3.946249 4.099840 4.652308 4.310711 12 H 4.478471 4.827717 4.652308 5.121206 4.710365 13 H 3.748269 3.715560 4.310711 4.710365 4.759166 14 C 2.532145 2.875656 3.547414 4.424754 3.833021 15 H 2.713709 2.628758 3.867333 4.568492 4.400796 16 H 3.448641 3.801211 4.472140 5.410284 4.636504 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532145 2.713709 3.448641 0.000000 10 H 2.875656 2.628758 3.801211 1.077397 0.000000 11 C 3.547414 3.867333 4.472140 1.315727 2.072747 12 H 4.424754 4.568491 5.410284 2.091155 2.415632 13 H 3.833021 4.400796 4.636504 2.092742 3.042882 14 C 1.554058 2.171228 2.161440 1.507698 2.195091 15 H 2.171228 3.059061 2.537023 2.139847 3.072567 16 H 2.161440 2.537023 2.403636 2.130726 2.507692 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 2.642171 3.712452 2.458641 1.084767 0.000000 16 H 3.220114 4.118483 3.549913 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895590 2.3505533 1.8544650 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6812307071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405525 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.52D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123315 -0.000418903 0.000087091 2 1 -0.000060918 -0.000093136 0.000311716 3 6 0.000152323 0.000433234 0.000092959 4 1 0.000020579 0.000008090 0.000032861 5 1 0.000083317 0.000107297 -0.000320175 6 6 0.000023545 -0.000011997 -0.000053774 7 1 0.000013093 0.000005029 -0.000039547 8 1 -0.000013826 -0.000029402 -0.000008083 9 6 -0.000122796 -0.000419058 -0.000087088 10 1 0.000061034 -0.000093063 -0.000311716 11 6 -0.000152859 0.000433045 -0.000092962 12 1 -0.000020590 0.000008065 -0.000032861 13 1 -0.000083450 0.000107197 0.000320176 14 6 -0.000023530 -0.000012026 0.000053774 15 1 -0.000013099 0.000005013 0.000039547 16 1 0.000013863 -0.000029385 0.000008084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433234 RMS 0.000165374 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56799 # 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 1.525477 -0.059209 -0.280256 2 1 0 1.667060 -0.052097 -1.348281 3 6 0 2.026069 -1.042068 0.437102 4 1 0 2.579385 -1.845198 -0.011135 5 1 0 1.900147 -1.087466 1.503641 6 6 0 0.727658 1.095802 0.269961 7 1 0 0.711378 1.056277 1.353930 8 1 0 1.202143 2.030282 -0.016912 9 6 0 -1.525403 -0.061097 0.280256 10 1 0 -1.666994 -0.054152 1.348282 11 6 0 -2.024775 -1.044583 -0.437093 12 1 0 -2.577095 -1.848394 0.011152 13 1 0 -1.898797 -1.089834 -1.503632 14 6 0 -0.729016 1.094896 -0.269971 15 1 0 -0.712687 1.055382 -1.353940 16 1 0 -1.204659 2.028791 0.016894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.139540 3.073071 2.640462 3.710985 2.455854 8 H 2.130697 2.514955 3.213148 4.112928 3.538311 9 C 3.101943 3.583857 3.687798 4.485221 3.779483 10 H 3.583858 4.288050 3.930005 4.804955 3.717038 11 C 3.687798 3.930005 4.144099 4.692623 4.378732 12 H 4.485221 4.804955 4.692623 5.156529 4.780401 13 H 3.779483 3.717037 4.378732 4.780401 4.845169 14 C 2.532747 2.866972 3.557677 4.433584 3.849793 15 H 2.721119 2.624831 3.886890 4.588488 4.425434 16 H 3.449881 3.800074 4.477091 5.415492 4.643414 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532747 2.721119 3.449881 0.000000 10 H 2.866972 2.624831 3.800074 1.077392 0.000000 11 C 3.557676 3.886890 4.477091 1.315753 2.072805 12 H 4.433584 4.588488 5.415492 2.091149 2.415679 13 H 3.849793 4.425434 4.643414 2.092840 3.042988 14 C 1.553521 2.171010 2.160639 1.507748 2.195189 15 H 2.171010 3.059497 2.530740 2.139540 3.073071 16 H 2.160639 2.530740 2.407039 2.130697 2.514955 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 2.640462 3.710985 2.455854 1.084811 0.000000 16 H 3.213148 4.112928 3.538311 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4345825 2.3248117 1.8441647 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5281936387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470935 A.U. after 10 cycles Convg = 0.2503D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132423 -0.000405798 0.000091762 2 1 -0.000051134 -0.000084647 0.000320111 3 6 0.000114659 0.000418183 0.000073484 4 1 0.000017948 0.000008219 0.000032388 5 1 0.000069960 0.000098284 -0.000329329 6 6 0.000021870 -0.000007861 -0.000047727 7 1 0.000012098 0.000004117 -0.000040525 8 1 -0.000014580 -0.000030310 -0.000005786 9 6 -0.000131920 -0.000405963 -0.000091759 10 1 0.000051240 -0.000084586 -0.000320111 11 6 -0.000115177 0.000418040 -0.000073488 12 1 -0.000017958 0.000008197 -0.000032388 13 1 -0.000070082 0.000098201 0.000329330 14 6 -0.000021860 -0.000007887 0.000047728 15 1 -0.000012103 0.000004102 0.000040525 16 1 0.000014618 -0.000030292 0.000005786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418183 RMS 0.000161573 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.88229 # 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 1.522214 -0.067378 -0.279322 2 1 0 1.640869 -0.079902 -1.350075 3 6 0 2.046621 -1.031822 0.446032 4 1 0 2.597089 -1.838999 0.001601 5 1 0 1.944277 -1.057249 1.515782 6 6 0 0.728823 1.093057 0.266041 7 1 0 0.718458 1.061498 1.350383 8 1 0 1.203696 2.024568 -0.030026 9 6 0 -1.522129 -0.069262 0.279322 10 1 0 -1.640769 -0.081924 1.350075 11 6 0 -2.045341 -1.034363 -0.446023 12 1 0 -2.594807 -1.842217 -0.001585 13 1 0 -1.942965 -1.059672 -1.515772 14 6 0 -0.730178 1.092150 -0.266050 15 1 0 -0.719774 1.060595 -1.350393 16 1 0 -1.206205 2.023074 0.030008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195334 2.506811 3.486732 2.768212 7 H 2.139234 3.073452 2.638912 3.709630 2.453381 8 H 2.130689 2.522388 3.206037 4.107273 3.526411 9 C 3.095175 3.558034 3.700040 4.491888 3.810633 10 H 3.558034 4.249701 3.913623 4.781750 3.719042 11 C 3.700040 3.913623 4.188069 4.732860 4.445925 12 H 4.491888 4.781750 4.732860 5.191899 4.849935 13 H 3.810633 3.719042 4.445925 4.849935 4.929602 14 C 2.533367 2.858440 3.567763 4.442294 3.866206 15 H 2.728740 2.621711 3.906186 4.608374 4.449425 16 H 3.451078 3.799075 4.481779 5.420467 4.649887 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533367 2.728740 3.451078 0.000000 10 H 2.858440 2.621711 3.799075 1.077380 0.000000 11 C 3.567763 3.906186 4.481779 1.315787 2.072869 12 H 4.442294 4.608374 5.420467 2.091152 2.415741 13 H 3.866206 4.449425 4.649887 2.092935 3.043090 14 C 1.552999 2.170793 2.159856 1.507812 2.195334 15 H 2.170793 3.059853 2.524351 2.139234 3.073452 16 H 2.159856 2.524351 2.410649 2.130689 2.522388 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 2.638912 3.709630 2.453381 1.084851 0.000000 16 H 3.206037 4.107273 3.526411 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822085 2.2996135 1.8338269 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3801213655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691529106 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142972 -0.000389654 0.000095864 2 1 -0.000040194 -0.000074901 0.000325873 3 6 0.000073516 0.000400027 0.000051706 4 1 0.000015276 0.000008186 0.000031155 5 1 0.000055375 0.000087932 -0.000336060 6 6 0.000019651 -0.000003912 -0.000040268 7 1 0.000010771 0.000002990 -0.000040644 8 1 -0.000015009 -0.000030505 -0.000003220 9 6 -0.000142489 -0.000389832 -0.000095861 10 1 0.000040287 -0.000074854 -0.000325872 11 6 -0.000074011 0.000399935 -0.000051710 12 1 -0.000015286 0.000008167 -0.000031155 13 1 -0.000055484 0.000087867 0.000336060 14 6 -0.000019646 -0.000003936 0.000040268 15 1 -0.000010775 0.000002977 0.000040644 16 1 0.000015047 -0.000030486 0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400027 RMS 0.000157182 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.19658 # 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 1.519021 -0.075676 -0.277977 2 1 0 1.614912 -0.108141 -1.350570 3 6 0 2.067163 -1.021342 0.454591 4 1 0 2.614911 -1.832557 0.014195 5 1 0 1.988209 -1.026469 1.526633 6 6 0 0.729935 1.090196 0.262229 7 1 0 0.725332 1.066697 1.346852 8 1 0 1.205183 2.018641 -0.043011 9 6 0 -1.518926 -0.077556 0.277978 10 1 0 -1.614777 -0.110131 1.350571 11 6 0 -2.065896 -1.023908 -0.454581 12 1 0 -2.612637 -1.835797 -0.014179 13 1 0 -1.986934 -1.028946 -1.526624 14 6 0 -0.731285 1.089288 -0.262239 15 1 0 -0.726654 1.065785 -1.346862 16 1 0 -1.207684 2.017146 0.042993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824829 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768075 7 H 2.138932 3.073709 2.637527 3.708390 2.451228 8 H 2.130697 2.529979 3.198768 4.101504 3.514201 9 C 3.088399 3.531862 3.712406 4.498690 3.841818 10 H 3.531862 4.210352 3.897406 4.758457 3.721851 11 C 3.712406 3.897406 4.231876 4.773218 4.512314 12 H 4.498690 4.758457 4.773218 5.227626 4.919034 13 H 3.841818 3.721851 4.512314 4.919034 5.012399 14 C 2.534022 2.850078 3.577697 4.450912 3.882285 15 H 2.736512 2.619360 3.925142 4.628057 4.472692 16 H 3.452223 3.798146 4.486251 5.425244 4.656019 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751621 0.000000 9 C 2.534022 2.736512 3.452223 0.000000 10 H 2.850078 2.619360 3.798146 1.077360 0.000000 11 C 3.577697 3.925142 4.486251 1.315827 2.072938 12 H 4.450912 4.628057 5.425244 2.091165 2.415821 13 H 3.882285 4.472692 4.656019 2.093027 3.043185 14 C 1.552492 2.170580 2.159090 1.507892 2.195523 15 H 2.170580 3.060124 2.517927 2.138932 3.073709 16 H 2.159090 2.517927 2.414400 2.130697 2.529979 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 2.637527 3.708390 2.451228 1.084887 0.000000 16 H 3.198768 4.101504 3.514201 1.086759 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327187 2.2748035 1.8233783 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2353993286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578860 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154863 -0.000370124 0.000099091 2 1 -0.000028186 -0.000063968 0.000328579 3 6 0.000027405 0.000378060 0.000027463 4 1 0.000012413 0.000007873 0.000029060 5 1 0.000039524 0.000076265 -0.000340006 6 6 0.000016912 0.000000207 -0.000031408 7 1 0.000009124 0.000001697 -0.000039827 8 1 -0.000015079 -0.000029876 -0.000000432 9 6 -0.000154404 -0.000370317 -0.000099088 10 1 0.000028265 -0.000063935 -0.000328578 11 6 -0.000027873 0.000378025 -0.000027466 12 1 -0.000012423 0.000007858 -0.000029060 13 1 -0.000039619 0.000076219 0.000340005 14 6 -0.000016913 0.000000187 0.000031408 15 1 -0.000009126 0.000001686 0.000039827 16 1 0.000015116 -0.000029857 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378060 RMS 0.000152231 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.51087 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31434 3 -0.00465 0.62857 4 -0.00964 0.94280 5 -0.01551 1.25700 6 -0.02166 1.57119 7 -0.02767 1.88535 8 -0.03324 2.19946 9 -0.03822 2.51347 10 -0.04255 2.82737 11 -0.04629 3.14125 12 -0.04955 3.45526 13 -0.05240 3.76941 14 -0.05491 4.08363 15 -0.05712 4.39789 16 -0.05907 4.71217 17 -0.06079 5.02645 18 -0.06231 5.34074 19 -0.06364 5.65502 20 -0.06481 5.96931 21 -0.06584 6.28359 22 -0.06674 6.59789 23 -0.06754 6.91219 24 -0.06823 7.22650 25 -0.06884 7.54081 26 -0.06936 7.85513 27 -0.06981 8.16944 28 -0.07018 8.48372 29 -0.07050 8.79797 30 -0.07077 9.11216 31 -0.07099 9.42627 32 -0.07117 9.74030 33 -0.07132 10.05428 34 -0.07145 10.36830 35 -0.07156 10.68240 36 -0.07167 10.99659 37 -0.07176 11.31084 38 -0.07185 11.62511 39 -0.07193 11.93941 40 -0.07201 12.25370 41 -0.07208 12.56799 42 -0.07215 12.88229 43 -0.07221 13.19658 44 -0.07226 13.51087 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519021 -0.075676 -0.277977 2 1 0 1.614912 -0.108141 -1.350570 3 6 0 2.067163 -1.021342 0.454591 4 1 0 2.614911 -1.832557 0.014195 5 1 0 1.988209 -1.026469 1.526633 6 6 0 0.729935 1.090196 0.262229 7 1 0 0.725332 1.066697 1.346852 8 1 0 1.205183 2.018641 -0.043011 9 6 0 -1.518926 -0.077556 0.277978 10 1 0 -1.614777 -0.110131 1.350571 11 6 0 -2.065896 -1.023908 -0.454581 12 1 0 -2.612637 -1.835797 -0.014179 13 1 0 -1.986934 -1.028946 -1.526624 14 6 0 -0.731285 1.089288 -0.262239 15 1 0 -0.726654 1.065785 -1.346862 16 1 0 -1.207684 2.017146 0.042993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824829 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768075 7 H 2.138932 3.073709 2.637527 3.708390 2.451228 8 H 2.130697 2.529979 3.198768 4.101504 3.514201 9 C 3.088399 3.531862 3.712406 4.498690 3.841818 10 H 3.531862 4.210352 3.897406 4.758457 3.721851 11 C 3.712406 3.897406 4.231876 4.773218 4.512314 12 H 4.498690 4.758457 4.773218 5.227626 4.919034 13 H 3.841818 3.721851 4.512314 4.919034 5.012399 14 C 2.534022 2.850078 3.577697 4.450912 3.882285 15 H 2.736512 2.619360 3.925142 4.628057 4.472692 16 H 3.452223 3.798146 4.486251 5.425244 4.656019 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751621 0.000000 9 C 2.534022 2.736512 3.452223 0.000000 10 H 2.850078 2.619360 3.798146 1.077360 0.000000 11 C 3.577697 3.925142 4.486251 1.315827 2.072938 12 H 4.450912 4.628057 5.425244 2.091165 2.415821 13 H 3.882285 4.472692 4.656019 2.093027 3.043185 14 C 1.552492 2.170580 2.159090 1.507892 2.195523 15 H 2.170580 3.060124 2.517927 2.138932 3.073709 16 H 2.159090 2.517927 2.414400 2.130697 2.529979 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 2.637527 3.708390 2.451228 1.084887 0.000000 16 H 3.198768 4.101504 3.514201 1.086759 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327187 2.2748035 1.8233783 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548312 -0.051179 -0.054759 0.268844 2 H 0.398272 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548312 -0.040426 5.185862 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268844 -0.041344 -0.078620 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387636 9 C 0.001075 0.000144 0.000818 0.000007 0.000060 -0.091708 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091708 -0.000211 0.000742 -0.000071 -0.000006 0.246645 15 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001075 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000915 0.000818 0.000025 -0.000011 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091708 -0.000211 0.000742 -0.000071 7 H 0.500306 -0.023300 -0.001501 0.001932 0.000118 0.000000 8 H -0.023300 0.504488 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267896 0.398272 0.548312 -0.051179 10 H 0.001932 -0.000032 0.398272 0.462423 -0.040426 -0.002170 11 C 0.000118 -0.000048 0.548312 -0.040426 5.185862 0.396277 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396277 0.467699 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044728 0.268844 -0.041344 -0.078620 0.002621 15 H 0.002894 -0.000989 -0.049950 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000915 -0.000063 13 14 15 16 1 C 0.000060 -0.091708 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000742 0.000118 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246645 -0.041275 -0.044728 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044728 -0.000989 -0.001539 9 C -0.054759 0.268844 -0.049950 -0.048455 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078620 0.001887 0.000915 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471516 -0.002003 0.002350 0.000067 14 C -0.002003 5.459646 0.391173 0.387636 15 H 0.002350 0.391173 0.500306 -0.023300 16 H 0.000067 0.387636 -0.023300 0.504488 Mulliken atomic charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415688 4 H 0.208625 5 H 0.202393 6 C -0.457340 7 H 0.214034 8 H 0.222575 9 C -0.191790 10 H 0.217192 11 C -0.415688 12 H 0.208625 13 H 0.202393 14 C -0.457340 15 H 0.214034 16 H 0.222575 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 3 C -0.004671 6 C -0.020731 9 C 0.025402 11 C -0.004671 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010917 2 H 0.012441 3 C -0.129368 4 H 0.033175 5 H 0.035323 6 C 0.098514 7 H -0.019438 8 H -0.041564 9 C 0.010917 10 H 0.012441 11 C -0.129368 12 H 0.033175 13 H 0.035323 14 C 0.098514 15 H -0.019438 16 H -0.041564 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023359 2 H 0.000000 3 C -0.060870 4 H 0.000000 5 H 0.000000 6 C 0.037512 7 H 0.000000 8 H 0.000000 9 C 0.023359 10 H 0.000000 11 C -0.060870 12 H 0.000000 13 H 0.000000 14 C 0.037512 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1942 ZZ= -36.3208 XY= -0.0023 XZ= -0.5878 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6267 ZZ= 2.5002 XY= -0.0023 XZ= -0.5878 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0143 YYY= 0.6045 ZZZ= 0.0000 XYY= -0.0099 XXY= -7.6819 XXZ= 0.0012 XZZ= 0.0007 YZZ= -1.1669 YYZ= -0.0012 XYZ= -0.9339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2078 YYYY= -258.7923 ZZZZ= -99.8066 XXXY= -0.1768 XXXZ= -37.9713 YYYX= -0.0848 YYYZ= -0.0211 ZZZX= -28.6452 ZZZY= -0.0174 XXYY= -131.7703 XXZZ= -117.7535 YYZZ= -63.0216 XXYZ= -0.0092 YYXZ= -11.5220 ZZXY= -0.0339 N-N= 2.192353993286D+02 E-N=-9.767320844658D+02 KE= 2.312753301545D+02 Exact polarizability: 49.841 -0.008 62.045 6.370 0.004 55.820 Approx polarizability: 36.614 -0.010 52.554 4.476 0.003 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154863 -0.000370124 0.000099091 2 1 -0.000028186 -0.000063968 0.000328579 3 6 0.000027405 0.000378060 0.000027463 4 1 0.000012413 0.000007873 0.000029060 5 1 0.000039524 0.000076265 -0.000340006 6 6 0.000016912 0.000000207 -0.000031408 7 1 0.000009124 0.000001697 -0.000039827 8 1 -0.000015079 -0.000029876 -0.000000432 9 6 -0.000154404 -0.000370317 -0.000099088 10 1 0.000028265 -0.000063935 -0.000328578 11 6 -0.000027873 0.000378025 -0.000027466 12 1 -0.000012423 0.000007858 -0.000029060 13 1 -0.000039619 0.000076219 0.000340005 14 6 -0.000016913 0.000000187 0.000031408 15 1 -0.000009126 0.000001686 0.000039827 16 1 0.000015116 -0.000029857 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378060 RMS 0.000152231 This type of calculation cannot be archived. THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 5 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 19:45:29 2012.