Entering Link 1 = C:\G09W\l1.exe PID= 184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Feb-2010 ****************************************** %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\chair and boat\Pa rtD_Chair_Opt_Copy.chk -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=20,22=1,42=50,44=3/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97722 1.20606 0.25678 C 1.41266 -0.00005 -0.27769 C 0.97714 -1.20608 0.25682 H 1.30068 2.12567 -0.19876 H 0.82299 1.27794 1.31748 H 1.80428 -0.00007 -1.27974 H 1.30052 -2.12575 -0.19865 H 0.82281 -1.27789 1.3175 C -0.97717 1.2061 -0.25678 C -1.41266 0.00001 0.27769 C -0.97719 -1.20604 -0.25682 H -1.30058 2.12572 0.19876 H -0.82294 1.27798 -1.31748 H -1.80428 0. 1.27974 H -1.30061 -2.12569 0.19865 H -0.82287 -1.27786 -1.3175 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 Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977221 1.206056 0.256781 2 6 0 1.412659 -0.000052 -0.277694 3 6 0 0.977135 -1.206076 0.256818 4 1 0 1.300675 2.125665 -0.198758 5 1 0 0.822992 1.277943 1.317477 6 1 0 1.804276 -0.000072 -1.279742 7 1 0 1.300517 -2.125747 -0.198646 8 1 0 0.822810 -1.277894 1.317503 9 6 0 -0.977169 1.206096 -0.256781 10 6 0 -1.412659 0.000006 0.277694 11 6 0 -0.977187 -1.206037 -0.256818 12 1 0 -1.300581 2.125719 0.198758 13 1 0 -0.822937 1.277977 -1.317477 14 1 0 -1.804276 0.000003 1.279742 15 1 0 -1.300611 -2.125693 0.198646 16 1 0 -0.822865 -1.277860 -1.317503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389232 0.000000 3 C 2.412132 1.389201 0.000000 4 H 1.076020 2.130128 3.378273 0.000000 5 H 1.074258 2.127334 2.705385 1.801605 0.000000 6 H 2.121242 1.075855 2.121232 2.437396 3.056434 7 H 3.378290 2.130118 1.076020 4.251412 3.756563 8 H 2.705362 2.127312 1.074256 3.756543 2.555837 9 C 2.020739 2.677033 3.146691 2.457142 2.392494 10 C 2.677036 2.879388 2.676973 3.479600 2.777122 11 C 3.146695 2.676976 2.020692 4.036368 3.448073 12 H 2.457138 3.479595 4.036362 2.631454 2.545549 13 H 2.392494 2.777120 3.448069 2.545552 3.106777 14 H 3.199647 3.574112 3.199570 4.042910 2.921830 15 H 4.036391 3.479523 2.457073 4.999866 4.164878 16 H 3.447973 2.776970 2.392413 4.164732 4.022946 6 7 8 9 10 6 H 0.000000 7 H 2.437424 0.000000 8 H 3.056434 1.801601 0.000000 9 C 3.199645 4.036386 3.447971 0.000000 10 C 3.574112 3.479519 2.776968 1.389233 0.000000 11 C 3.199572 2.457069 2.392413 2.412133 1.389201 12 H 4.042906 4.999860 4.164728 1.076019 2.130129 13 H 2.921828 4.164874 4.022944 1.074258 2.127335 14 H 4.424094 4.042794 2.921648 2.121242 1.075855 15 H 4.042798 2.631294 2.545490 3.378290 2.130117 16 H 2.921650 2.545487 3.106687 2.705361 2.127311 11 12 13 14 15 11 C 0.000000 12 H 3.378273 0.000000 13 H 2.705387 1.801605 0.000000 14 H 2.121232 2.437397 3.056434 0.000000 15 H 1.076019 4.251412 3.756564 2.437423 0.000000 16 H 1.074256 3.756542 2.555837 3.056433 1.801602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911915 4.0329251 2.4715643 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7570411713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687145. SCF Done: E(RHF) = -231.619322391 A.U. after 11 cycles Convg = 0.3103D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-12 5.36D-07. Inverted reduced A of dimension 229 with in-core refinement. 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373067 0.438439 -0.112913 0.387643 0.397084 -0.042371 2 C 0.438439 5.303675 0.438442 -0.044494 -0.049729 0.407697 3 C -0.112913 0.438442 5.373121 0.003388 0.000555 -0.042372 4 H 0.387643 -0.044494 0.003388 0.471785 -0.024065 -0.002378 5 H 0.397084 -0.049729 0.000555 -0.024065 0.474367 0.002274 6 H -0.042371 0.407697 -0.042372 -0.002378 0.002274 0.468710 7 H 0.003388 -0.044493 0.387645 -0.000062 -0.000042 -0.002378 8 H 0.000555 -0.049729 0.397088 -0.000042 0.001855 0.002274 9 C 0.093354 -0.055758 -0.018474 -0.010559 -0.020983 0.000217 10 C -0.055757 -0.052594 -0.055769 0.001082 -0.006379 0.000010 11 C -0.018473 -0.055769 0.093325 0.000187 0.000461 0.000216 12 H -0.010559 0.001082 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.020983 -0.006379 0.000461 -0.000563 0.000958 0.000397 14 H 0.000217 0.000010 0.000216 -0.000016 0.000397 0.000004 15 H 0.000187 0.001082 -0.010561 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006381 -0.020988 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003388 0.000555 0.093354 -0.055757 -0.018473 -0.010559 2 C -0.044493 -0.049729 -0.055758 -0.052594 -0.055769 0.001082 3 C 0.387645 0.397088 -0.018474 -0.055769 0.093325 0.000187 4 H -0.000062 -0.000042 -0.010559 0.001082 0.000187 -0.000292 5 H -0.000042 0.001855 -0.020983 -0.006379 0.000461 -0.000563 6 H -0.002378 0.002274 0.000217 0.000010 0.000216 -0.000016 7 H 0.471777 -0.024064 0.000187 0.001082 -0.010561 0.000000 8 H -0.024064 0.474364 0.000461 -0.006382 -0.020988 -0.000011 9 C 0.000187 0.000461 5.373067 0.438440 -0.112912 0.387643 10 C 0.001082 -0.006382 0.438440 5.303675 0.438441 -0.044494 11 C -0.010561 -0.020988 -0.112912 0.438441 5.373121 0.003388 12 H 0.000000 -0.000011 0.387643 -0.044494 0.003388 0.471785 13 H -0.000011 -0.000005 0.397084 -0.049729 0.000555 -0.024066 14 H -0.000016 0.000398 -0.042371 0.407697 -0.042372 -0.002378 15 H -0.000292 -0.000563 0.003388 -0.044493 0.387645 -0.000062 16 H -0.000563 0.000958 0.000555 -0.049729 0.397088 -0.000042 13 14 15 16 1 C -0.020983 0.000217 0.000187 0.000461 2 C -0.006379 0.000010 0.001082 -0.006381 3 C 0.000461 0.000216 -0.010561 -0.020988 4 H -0.000563 -0.000016 0.000000 -0.000011 5 H 0.000958 0.000397 -0.000011 -0.000005 6 H 0.000397 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000563 8 H -0.000005 0.000398 -0.000563 0.000958 9 C 0.397084 -0.042371 0.003388 0.000555 10 C -0.049729 0.407697 -0.044493 -0.049729 11 C 0.000555 -0.042372 0.387645 0.397088 12 H -0.024066 -0.002378 -0.000062 -0.000042 13 H 0.474367 0.002274 -0.000042 0.001855 14 H 0.002274 0.468710 -0.002378 0.002274 15 H -0.000042 -0.002378 0.471777 -0.024064 16 H 0.001855 0.002274 -0.024064 0.474363 Mulliken atomic charges: 1 1 C -0.433339 2 C -0.225101 3 C -0.433352 4 H 0.218396 5 H 0.223825 6 H 0.207336 7 H 0.218402 8 H 0.223831 9 C -0.433339 10 C -0.225100 11 C -0.433352 12 H 0.218397 13 H 0.223825 14 H 0.207336 15 H 0.218402 16 H 0.223831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017764 3 C 0.008882 9 C 0.008882 10 C -0.017764 11 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980194 2 C -0.373646 3 C -0.980164 4 H 0.531801 5 H 0.401485 6 H 0.467450 7 H 0.531805 8 H 0.401463 9 C -0.980193 10 C -0.373647 11 C -0.980163 12 H 0.531800 13 H 0.401485 14 H 0.467450 15 H 0.531806 16 H 0.401462 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046908 2 C 0.093804 3 C -0.046896 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046908 10 C 0.093803 11 C -0.046895 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0002 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0002 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1907 ZZZZ= -86.4996 XXXY= 0.0014 XXXZ= -13.2388 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= -2.6559 ZZZY= 0.0001 XXYY= -111.4996 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0001 YYXZ= -4.0288 ZZXY= 0.0000 N-N= 2.317570411713D+02 E-N=-1.001854870253D+03 KE= 2.312267112180D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.000 69.192 -7.395 0.000 45.881 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017893 0.000067941 -0.000029549 2 6 -0.000054110 0.000020389 -0.000003406 3 6 -0.000015988 -0.000088171 -0.000017539 4 1 0.000005877 -0.000011416 0.000031343 5 1 0.000003972 0.000000399 -0.000018068 6 1 0.000004105 -0.000001427 0.000007728 7 1 0.000007817 0.000012259 0.000030449 8 1 0.000008809 -0.000000486 -0.000016325 9 6 0.000018033 0.000067409 0.000029525 10 6 0.000054239 0.000021143 0.000003192 11 6 0.000015862 -0.000087086 0.000017587 12 1 -0.000006334 -0.000011131 -0.000031115 13 1 -0.000003996 0.000000308 0.000018076 14 1 -0.000004104 -0.000001438 -0.000007722 15 1 -0.000007508 0.000012014 -0.000030452 16 1 -0.000008780 -0.000000707 0.000016278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088171 RMS 0.000029177 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 1.000000 1.202572 0.260003 2 6 0 1.412659 0.006889 -0.277694 3 6 0 0.954356 -1.209557 0.253595 4 1 0 1.300582 2.126776 -0.200926 5 1 0 0.812461 1.275543 1.314676 6 1 0 1.804274 0.002811 -1.279743 7 1 0 1.300613 -2.124636 -0.196477 8 1 0 0.833340 -1.280294 1.320306 9 6 0 -0.999948 1.202613 -0.260003 10 6 0 -1.412659 0.006947 0.277694 11 6 0 -0.954409 -1.209519 -0.253595 12 1 0 -1.300487 2.126830 0.200926 13 1 0 -0.812406 1.275576 -1.314676 14 1 0 -1.804274 0.002886 1.279743 15 1 0 -1.300706 -2.124582 0.196477 16 1 0 -0.833395 -1.280260 -1.320306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374432 0.000000 3 C 2.412570 1.404298 0.000000 4 H 1.075620 2.124235 3.384905 0.000000 5 H 1.073699 2.122583 2.705873 1.805522 0.000000 6 H 2.111185 1.075863 2.131507 2.434908 3.055249 7 H 3.371803 2.136012 1.076952 4.251414 3.752744 8 H 2.704930 2.132148 1.075882 3.760398 2.555929 9 C 2.066445 2.692720 3.146690 2.479920 2.402032 10 C 2.692722 2.879388 2.661433 3.476266 2.763300 11 C 3.146694 2.661436 1.975000 4.027235 3.428824 12 H 2.479916 3.476261 4.027229 2.631928 2.535681 13 H 2.402032 2.763298 3.428821 2.535685 3.090903 14 H 3.216064 3.574113 3.183244 4.042699 2.910013 15 H 4.045644 3.482866 2.434305 4.999867 4.156524 16 H 3.467444 2.790798 2.382901 4.173100 4.022946 6 7 8 9 10 6 H 0.000000 7 H 2.439912 0.000000 8 H 3.057667 1.797745 0.000000 9 C 3.216062 4.045640 3.467442 0.000000 10 C 3.574113 3.482862 2.790796 1.374433 0.000000 11 C 3.183246 2.434301 2.382901 2.412571 1.404298 12 H 4.042694 4.999861 4.173095 1.075619 2.124236 13 H 2.910012 4.156520 4.022945 1.073699 2.122584 14 H 4.424091 4.043006 2.933463 2.111185 1.075863 15 H 4.043010 2.630831 2.555380 3.371803 2.136011 16 H 2.933465 2.555377 3.122633 2.704929 2.132147 11 12 13 14 15 11 C 0.000000 12 H 3.384906 0.000000 13 H 2.705874 1.805521 0.000000 14 H 2.131507 2.434909 3.055249 0.000000 15 H 1.076952 4.251414 3.752745 2.439911 0.000000 16 H 1.075881 3.760397 2.555928 3.057666 1.797746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911023 4.0320910 2.4712360 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7559003973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620548564 A.U. after 10 cycles Convg = 0.7775D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012530964 -0.001156454 0.002164081 2 6 0.000008817 0.003573606 -0.000355391 3 6 -0.012694000 -0.002425839 -0.001563001 4 1 0.000064924 -0.000102233 0.000020864 5 1 -0.000487985 -0.000159593 -0.000514999 6 1 0.000054143 0.000132085 0.000022277 7 1 0.000003377 0.000205965 0.000196346 8 1 0.000407801 -0.000068056 -0.000268960 9 6 -0.012530856 -0.001156468 -0.002164115 10 6 -0.000008570 0.003574386 0.000355184 11 6 0.012693767 -0.002425288 0.001563019 12 1 -0.000065369 -0.000101963 -0.000020640 13 1 0.000487939 -0.000159708 0.000515022 14 1 -0.000054129 0.000132077 -0.000022267 15 1 -0.000003044 0.000205743 -0.000196360 16 1 -0.000407779 -0.000068259 0.000268941 ------------------------------------------------------------------- Cartesian Forces: Max 0.012694000 RMS 0.003798543 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 1.022737 1.199768 0.263272 2 6 0 1.412550 0.013556 -0.278033 3 6 0 0.931428 -1.213433 0.250228 4 1 0 1.302575 2.127821 -0.202061 5 1 0 0.801242 1.272916 1.310917 6 1 0 1.805684 0.005538 -1.279443 7 1 0 1.301304 -2.123484 -0.193764 8 1 0 0.841908 -1.282445 1.321762 9 6 0 -1.022685 1.199810 -0.263272 10 6 0 -1.412549 0.013615 0.278033 11 6 0 -0.931480 -1.213394 -0.250228 12 1 0 -1.302484 2.127874 0.202061 13 1 0 -0.801188 1.272948 -1.310917 14 1 0 -1.805684 0.005614 1.279444 15 1 0 -1.301394 -2.123430 0.193765 16 1 0 -0.841963 -1.282410 -1.321762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360905 0.000000 3 C 2.414962 1.419873 0.000000 4 H 1.075233 2.118485 3.392092 0.000000 5 H 1.073299 2.117651 2.706278 1.808674 0.000000 6 H 2.102180 1.075844 2.142454 2.432684 3.053705 7 H 3.366079 2.141593 1.078022 4.251313 3.748288 8 H 2.704529 2.136492 1.077480 3.763530 2.555707 9 C 2.112108 2.708835 3.147377 2.504354 2.410421 10 C 2.708836 2.879305 2.645874 3.474515 2.748374 11 C 3.147379 2.645875 1.928959 4.019582 3.408994 12 H 2.504352 3.474513 4.019579 2.636218 2.527090 13 H 2.410421 2.748372 3.408991 2.527091 3.072751 14 H 3.233971 3.575308 3.168145 4.044736 2.898812 15 H 4.055867 3.486373 2.411800 5.001047 4.147804 16 H 3.485778 2.802094 2.370829 4.181202 4.020052 6 7 8 9 10 6 H 0.000000 7 H 2.442506 0.000000 8 H 3.058437 1.793102 0.000000 9 C 3.233970 4.055865 3.485775 0.000000 10 C 3.575308 3.486372 2.802092 1.360905 0.000000 11 C 3.168146 2.411800 2.370828 2.414962 1.419873 12 H 4.044734 5.001044 4.181199 1.075233 2.118485 13 H 2.898810 4.147801 4.020050 1.073299 2.117651 14 H 4.426046 4.044351 2.944593 2.102180 1.075844 15 H 4.044352 2.631391 2.563860 3.366078 2.141593 16 H 2.944595 2.563860 3.134270 2.704529 2.136492 11 12 13 14 15 11 C 0.000000 12 H 3.392092 0.000000 13 H 2.706277 1.808674 0.000000 14 H 2.142454 2.432684 3.053705 0.000000 15 H 1.078022 4.251313 3.748288 2.442506 0.000000 16 H 1.077480 3.763530 2.555707 3.058437 1.793102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5888486 4.0299890 2.4695609 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7396224216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623965624 A.U. after 11 cycles Convg = 0.3672D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022616540 -0.001419917 0.004364695 2 6 0.000061394 0.005375501 -0.000885231 3 6 -0.022929116 -0.004052464 -0.003115837 4 1 0.000354019 -0.000132968 0.000056568 5 1 -0.000782821 -0.000291425 -0.001017927 6 1 0.000162501 0.000220498 0.000042570 7 1 -0.000126762 0.000404742 0.000300560 8 1 0.000503539 -0.000104187 -0.000538081 9 6 -0.022616675 -0.001418838 -0.004364780 10 6 -0.000061199 0.005375532 0.000885303 11 6 0.022929150 -0.004053157 0.003115782 12 1 -0.000354083 -0.000132891 -0.000056553 13 1 0.000782798 -0.000291446 0.001017933 14 1 -0.000162504 0.000220515 -0.000042575 15 1 0.000126764 0.000404671 -0.000300518 16 1 -0.000503544 -0.000104164 0.000538091 ------------------------------------------------------------------- Cartesian Forces: Max 0.022929150 RMS 0.006821901 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 1.045669 1.197912 0.266953 2 6 0 1.412481 0.019189 -0.278773 3 6 0 0.908300 -1.217218 0.246588 4 1 0 1.308311 2.128610 -0.201959 5 1 0 0.790925 1.270220 1.306351 6 1 0 1.808237 0.007726 -1.279055 7 1 0 1.300246 -2.121992 -0.191393 8 1 0 0.847020 -1.284120 1.321336 9 6 0 -1.045618 1.197955 -0.266953 10 6 0 -1.412480 0.019248 0.278773 11 6 0 -0.908352 -1.217180 -0.246588 12 1 0 -1.308220 2.128664 0.201959 13 1 0 -0.790871 1.270252 -1.306351 14 1 0 -1.808237 0.007802 1.279055 15 1 0 -1.300336 -2.121938 0.191393 16 1 0 -0.847075 -1.284086 -1.321336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349724 0.000000 3 C 2.419119 1.434888 0.000000 4 H 1.074736 2.113388 3.399377 0.000000 5 H 1.072601 2.112825 2.706329 1.810945 0.000000 6 H 2.094801 1.075787 2.153592 2.430681 3.051744 7 H 3.361049 2.145900 1.078918 4.250622 3.742959 8 H 2.704010 2.139792 1.078571 3.765627 2.555000 9 C 2.158364 2.726147 3.148742 2.532059 2.419379 10 C 2.726148 2.879455 2.629810 3.476092 2.734198 11 C 3.148744 2.629811 1.882404 4.013714 3.389147 12 H 2.532058 3.476090 4.013711 2.647524 2.522503 13 H 2.419379 2.734197 3.389145 2.522504 3.054225 14 H 3.253535 3.577706 3.153765 4.050197 2.889651 15 H 4.065815 3.487815 2.387391 5.002691 4.138023 16 H 3.502207 2.809102 2.354612 4.188698 4.014008 6 7 8 9 10 6 H 0.000000 7 H 2.444742 0.000000 8 H 3.058568 1.787677 0.000000 9 C 3.253534 4.065812 3.502204 0.000000 10 C 3.577706 3.487814 2.809100 1.349724 0.000000 11 C 3.153766 2.387391 2.354611 2.419119 1.434888 12 H 4.050196 5.002689 4.188695 1.074736 2.113388 13 H 2.889650 4.138021 4.014005 1.072601 2.112825 14 H 4.429764 4.044861 2.953174 2.094801 1.075787 15 H 4.044862 2.628602 2.567069 3.361049 2.145900 16 H 2.953176 2.567069 3.139056 2.704010 2.139792 11 12 13 14 15 11 C 0.000000 12 H 3.399377 0.000000 13 H 2.706329 1.810945 0.000000 14 H 2.153592 2.430681 3.051744 0.000000 15 H 1.078918 4.250622 3.742959 2.444742 0.000000 16 H 1.078571 3.765627 2.555000 3.058568 1.787677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850510 4.0260396 2.4665886 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7134688479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628960302 A.U. after 11 cycles Convg = 0.3452D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029136313 -0.001253329 0.005793397 2 6 -0.000074677 0.005664779 -0.001298947 3 6 -0.029371366 -0.004581251 -0.004662503 4 1 0.000907926 -0.000002487 0.000152753 5 1 -0.000853022 -0.000312201 -0.001137295 6 1 0.000310636 0.000209954 0.000061768 7 1 -0.000327607 0.000406415 0.000308121 8 1 0.000331338 -0.000132072 -0.000518249 9 6 -0.029136496 -0.001252013 -0.005793386 10 6 0.000074891 0.005664896 0.001298936 11 6 0.029371297 -0.004582368 0.004662529 12 1 -0.000907932 -0.000002463 -0.000152768 13 1 0.000853003 -0.000312232 0.001137291 14 1 -0.000310634 0.000209971 -0.000061766 15 1 0.000327669 0.000406446 -0.000308133 16 1 -0.000331339 -0.000132045 0.000518251 ------------------------------------------------------------------- Cartesian Forces: Max 0.029371366 RMS 0.008725267 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # 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 1.068793 1.196832 0.271005 2 6 0 1.412330 0.023663 -0.279763 3 6 0 0.885167 -1.220616 0.242613 4 1 0 1.318605 2.129376 -0.200352 5 1 0 0.782448 1.267831 1.301572 6 1 0 1.811704 0.009140 -1.278508 7 1 0 1.296936 -2.120424 -0.189487 8 1 0 0.848992 -1.285431 1.319683 9 6 0 -1.068742 1.196876 -0.271005 10 6 0 -1.412329 0.023722 0.279763 11 6 0 -0.885219 -1.220580 -0.242613 12 1 0 -1.318514 2.129430 0.200352 13 1 0 -0.782394 1.267863 -1.301572 14 1 0 -1.811703 0.009216 1.278508 15 1 0 -1.297025 -2.120370 0.189488 16 1 0 -0.849048 -1.285397 -1.319683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340779 0.000000 3 C 2.424579 1.448796 0.000000 4 H 1.074347 2.109292 3.406836 0.000000 5 H 1.071962 2.108394 2.706348 1.812594 0.000000 6 H 2.088904 1.075733 2.164389 2.429190 3.049670 7 H 3.356828 2.149088 1.079777 4.249869 3.737410 8 H 2.703640 2.142266 1.079625 3.767220 2.554194 9 C 2.205183 2.744489 3.150529 2.563976 2.430008 10 C 2.744491 2.879542 2.613091 3.481707 2.721938 11 C 3.150531 2.613092 1.835676 4.010091 3.370135 12 H 2.563975 3.481705 4.010088 2.667388 2.523704 13 H 2.430008 2.721937 3.370133 2.523705 3.037284 14 H 3.274562 3.580894 3.139852 4.059671 2.883447 15 H 4.075239 3.486787 2.361004 5.005381 4.128057 16 H 3.517082 2.812276 2.335051 4.196700 4.006461 6 7 8 9 10 6 H 0.000000 7 H 2.446630 0.000000 8 H 3.058320 1.781982 0.000000 9 C 3.274560 4.075237 3.517079 0.000000 10 C 3.580895 3.486786 2.812275 1.340779 0.000000 11 C 3.139854 2.361004 2.335051 2.424579 1.448796 12 H 4.059670 5.005379 4.196697 1.074347 2.109292 13 H 2.883445 4.128055 4.006459 1.071962 2.108394 14 H 4.434795 4.044010 2.959241 2.088904 1.075733 15 H 4.044011 2.621499 2.565123 3.356828 2.149088 16 H 2.959243 2.565123 3.138406 2.703640 2.142266 11 12 13 14 15 11 C 0.000000 12 H 3.406836 0.000000 13 H 2.706347 1.812594 0.000000 14 H 2.164389 2.429190 3.049670 0.000000 15 H 1.079777 4.249869 3.737410 2.446630 0.000000 16 H 1.079625 3.767220 2.554194 3.058320 1.781982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5805007 4.0199806 2.4625237 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6789258932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634830600 A.U. after 11 cycles Convg = 0.3003D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032309292 -0.000702989 0.006680195 2 6 -0.000286299 0.004813763 -0.001669911 3 6 -0.031997645 -0.004311064 -0.005661490 4 1 0.001615713 0.000114865 0.000308357 5 1 -0.000701835 -0.000259403 -0.001107387 6 1 0.000456797 0.000115414 0.000086293 7 1 -0.000593543 0.000347450 0.000246922 8 1 -0.000027680 -0.000118205 -0.000540083 9 6 -0.032309420 -0.000701524 -0.006680219 10 6 0.000286468 0.004813804 0.001669929 11 6 0.031997603 -0.004312283 0.005661494 12 1 -0.001615710 0.000114932 -0.000308362 13 1 0.000701814 -0.000259429 0.001107389 14 1 -0.000456800 0.000115438 -0.000086294 15 1 0.000593562 0.000347427 -0.000246919 16 1 0.000027682 -0.000118198 0.000540088 ------------------------------------------------------------------- Cartesian Forces: Max 0.032309420 RMS 0.009563650 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25710 # 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 1.092166 1.196416 0.275398 2 6 0 1.412049 0.026974 -0.280971 3 6 0 0.862381 -1.223496 0.238366 4 1 0 1.334474 2.130070 -0.197030 5 1 0 0.776337 1.265991 1.296869 6 1 0 1.816169 0.009550 -1.277727 7 1 0 1.291188 -2.118948 -0.188129 8 1 0 0.847581 -1.286351 1.316938 9 6 0 -1.092115 1.196461 -0.275398 10 6 0 -1.412048 0.027033 0.280971 11 6 0 -0.862433 -1.223461 -0.238366 12 1 0 -1.334383 2.130126 0.197030 13 1 0 -0.776283 1.266023 -1.296869 14 1 0 -1.816168 0.009626 1.277727 15 1 0 -1.291277 -2.118894 0.188129 16 1 0 -0.847636 -1.286316 -1.316938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333967 0.000000 3 C 2.431080 1.461343 0.000000 4 H 1.074063 2.106199 3.414506 0.000000 5 H 1.071443 2.104488 2.706544 1.813804 0.000000 6 H 2.084473 1.075703 2.174546 2.428279 3.047693 7 H 3.353521 2.151327 1.080558 4.249248 3.732037 8 H 2.703472 2.144006 1.080503 3.768434 2.553415 9 C 2.252656 2.763796 3.152809 2.601172 2.442943 10 C 2.763797 2.879463 2.595894 3.492082 2.712212 11 C 3.152811 2.595895 1.789485 4.009274 3.352593 12 H 2.601172 3.492080 4.009272 2.697792 2.532096 13 H 2.442943 2.712211 3.352591 2.532097 3.022929 14 H 3.297202 3.584861 3.126578 4.074032 2.880955 15 H 4.084078 3.483214 2.332917 5.009652 4.118468 16 H 3.530202 2.811430 2.312374 4.205650 3.997943 6 7 8 9 10 6 H 0.000000 7 H 2.448128 0.000000 8 H 3.057746 1.776297 0.000000 9 C 3.297201 4.084077 3.530200 0.000000 10 C 3.584861 3.483213 2.811428 1.333967 0.000000 11 C 3.126579 2.332917 2.312374 2.431080 1.461343 12 H 4.074031 5.009650 4.205647 1.074063 2.106199 13 H 2.880954 4.118466 3.997941 1.071443 2.104488 14 H 4.441195 4.041685 2.962542 2.084474 1.075703 15 H 4.041686 2.609730 2.557743 3.353521 2.151327 16 H 2.962543 2.557743 3.132262 2.703472 2.144006 11 12 13 14 15 11 C 0.000000 12 H 3.414505 0.000000 13 H 2.706543 1.813804 0.000000 14 H 2.174546 2.428279 3.047693 0.000000 15 H 1.080558 4.249248 3.732037 2.448128 0.000000 16 H 1.080503 3.768434 2.553415 3.057746 1.776297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756714 4.0110833 2.4572780 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6335310972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640987421 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032968937 -0.000233337 0.007034077 2 6 -0.000517037 0.003500654 -0.001874699 3 6 -0.031380444 -0.003466309 -0.006069321 4 1 0.002344984 0.000200769 0.000478863 5 1 -0.000400920 -0.000142517 -0.000989408 6 1 0.000571750 -0.000032285 0.000120777 7 1 -0.000832822 0.000249349 0.000153958 8 1 -0.000396080 -0.000076507 -0.000498445 9 6 -0.032969038 -0.000231875 -0.007034083 10 6 0.000517156 0.003500695 0.001874699 11 6 0.031380403 -0.003467536 0.006069342 12 1 -0.002344976 0.000200868 -0.000478866 13 1 0.000400908 -0.000142529 0.000989403 14 1 -0.000571757 -0.000032257 -0.000120777 15 1 0.000832850 0.000249331 -0.000153964 16 1 0.000396085 -0.000076515 0.000498445 ------------------------------------------------------------------- Cartesian Forces: Max 0.032969038 RMS 0.009562453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57134 # 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 1.115928 1.196448 0.280072 2 6 0 1.411632 0.029233 -0.282335 3 6 0 0.840445 -1.225747 0.234008 4 1 0 1.356767 2.130540 -0.191895 5 1 0 0.773068 1.265006 1.292403 6 1 0 1.821635 0.008729 -1.276630 7 1 0 1.283208 -2.117663 -0.187282 8 1 0 0.843209 -1.286784 1.313503 9 6 0 -1.115877 1.196494 -0.280072 10 6 0 -1.411631 0.029292 0.282335 11 6 0 -0.840497 -1.225712 -0.234008 12 1 0 -1.356676 2.130596 0.191895 13 1 0 -0.773014 1.265037 -1.292402 14 1 0 -1.821635 0.008805 1.276630 15 1 0 -1.283297 -2.117610 0.187283 16 1 0 -0.843264 -1.286749 -1.313503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328960 0.000000 3 C 2.438245 1.472358 0.000000 4 H 1.073911 2.103968 3.422374 0.000000 5 H 1.071011 2.101118 2.707136 1.814661 0.000000 6 H 2.081351 1.075707 2.183734 2.427928 3.045924 7 H 3.351080 2.152833 1.081221 4.248842 3.727218 8 H 2.703478 2.145158 1.081223 3.769359 2.552840 9 C 2.301026 2.784028 3.155745 2.644652 2.458757 10 C 2.784029 2.879178 2.578624 3.507729 2.705575 11 C 3.155747 2.578625 1.744879 4.011754 3.337244 12 H 2.644651 3.507728 4.011752 2.740450 2.548759 13 H 2.458757 2.705574 3.337242 2.548760 3.011908 14 H 3.321581 3.589541 3.114136 4.093966 2.882841 15 H 4.092416 3.477372 2.303884 5.016023 4.109989 16 H 3.541777 2.807076 2.287660 4.216160 3.989326 6 7 8 9 10 6 H 0.000000 7 H 2.449107 0.000000 8 H 3.056871 1.770965 0.000000 9 C 3.321580 4.092415 3.541775 0.000000 10 C 3.589541 3.477371 2.807074 1.328960 0.000000 11 C 3.114137 2.303884 2.287659 2.438245 1.472358 12 H 4.093965 5.016021 4.216157 1.073911 2.103968 13 H 2.882839 4.109988 3.989324 1.071011 2.101118 14 H 4.448882 4.037939 2.963326 2.081351 1.075707 15 H 4.037940 2.593694 2.545716 3.351080 2.152833 16 H 2.963327 2.545717 3.121755 2.703478 2.145158 11 12 13 14 15 11 C 0.000000 12 H 3.422373 0.000000 13 H 2.707136 1.814661 0.000000 14 H 2.183734 2.427928 3.045924 0.000000 15 H 1.081221 4.248842 3.727218 2.449107 0.000000 16 H 1.081223 3.769359 2.552840 3.056871 1.770965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5712335 3.9981215 2.4506506 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5719410145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646998844 A.U. after 11 cycles Convg = 0.1855D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032010601 -0.000028227 0.006886503 2 6 -0.000664515 0.002198010 -0.001889687 3 6 -0.028257075 -0.002318310 -0.005831745 4 1 0.002969005 0.000216796 0.000630446 5 1 -0.000053878 0.000009577 -0.000795985 6 1 0.000642960 -0.000190084 0.000165692 7 1 -0.000952896 0.000132594 0.000064640 8 1 -0.000653945 -0.000020572 -0.000404048 9 6 -0.032010675 -0.000026803 -0.006886522 10 6 0.000664581 0.002198023 0.001889694 11 6 0.028257079 -0.002319416 0.005831757 12 1 -0.002968996 0.000216923 -0.000630448 13 1 0.000053871 0.000009578 0.000795987 14 1 -0.000642973 -0.000190054 -0.000165693 15 1 0.000952903 0.000132558 -0.000064642 16 1 0.000653953 -0.000020593 0.000404050 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010675 RMS 0.008969143 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88555 # 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 1.140354 1.196687 0.284964 2 6 0 1.411140 0.030597 -0.283780 3 6 0 0.820034 -1.227280 0.229787 4 1 0 1.386080 2.130515 -0.184982 5 1 0 0.772974 1.265155 1.288330 6 1 0 1.828095 0.006534 -1.275134 7 1 0 1.273741 -2.116597 -0.186774 8 1 0 0.836644 -1.286622 1.309814 9 6 0 -1.140303 1.196734 -0.284964 10 6 0 -1.411139 0.030656 0.283780 11 6 0 -0.820086 -1.227246 -0.229787 12 1 0 -1.385989 2.130572 0.184982 13 1 0 -0.772920 1.265186 -1.288330 14 1 0 -1.828095 0.006611 1.275134 15 1 0 -1.273830 -2.116544 0.186775 16 1 0 -0.836699 -1.286588 -1.309814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325353 0.000000 3 C 2.445662 1.481692 0.000000 4 H 1.073902 2.102390 3.430339 0.000000 5 H 1.070700 2.098313 2.708313 1.815322 0.000000 6 H 2.079268 1.075739 2.191636 2.427983 3.044462 7 H 3.349355 2.153771 1.081784 4.248597 3.723297 8 H 2.703587 2.145846 1.081784 3.770029 2.552662 9 C 2.350791 2.805306 3.159705 2.695284 2.478016 10 C 2.805307 2.878782 2.561923 3.528963 2.702491 11 C 3.159706 2.561924 1.703291 4.017926 3.324843 12 H 2.695283 3.528961 4.017924 2.796648 2.574383 13 H 2.478016 2.702490 3.324841 2.574384 3.004823 14 H 3.347896 3.594917 3.102873 4.119930 2.889579 15 H 4.100661 3.469971 2.275282 5.025020 4.103500 16 H 3.552282 2.800090 2.262444 4.228780 3.981556 6 7 8 9 10 6 H 0.000000 7 H 2.449392 0.000000 8 H 3.055681 1.766264 0.000000 9 C 3.347895 4.100660 3.552281 0.000000 10 C 3.594917 3.469970 2.800089 1.325353 0.000000 11 C 3.102874 2.275282 2.262444 2.445662 1.481692 12 H 4.119929 5.025019 4.228778 1.073902 2.102390 13 H 2.889578 4.103499 3.981555 1.070700 2.098313 14 H 4.457756 4.033184 2.962176 2.079268 1.075739 15 H 4.033184 2.574812 2.530630 3.349355 2.153771 16 H 2.962177 2.530630 3.108461 2.703587 2.145846 11 12 13 14 15 11 C 0.000000 12 H 3.430339 0.000000 13 H 2.708312 1.815322 0.000000 14 H 2.191636 2.427983 3.044462 0.000000 15 H 1.081784 4.248597 3.723297 2.449392 0.000000 16 H 1.081784 3.770029 2.552662 3.055681 1.766264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678899 3.9792616 2.4422276 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4811103925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652575497 A.U. after 11 cycles Convg = 0.1617D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030094209 -0.000059642 0.006365671 2 6 -0.000608863 0.001135707 -0.001740053 3 6 -0.023382978 -0.001130065 -0.005016087 4 1 0.003400587 0.000136110 0.000746685 5 1 0.000282048 0.000163029 -0.000586612 6 1 0.000669811 -0.000324930 0.000212613 7 1 -0.000922356 0.000037052 0.000012037 8 1 -0.000742348 0.000042461 -0.000262940 9 6 -0.030094281 -0.000058315 -0.006365677 10 6 0.000608891 0.001135723 0.001740052 11 6 0.023383007 -0.001130990 0.005016109 12 1 -0.003400582 0.000136255 -0.000746687 13 1 -0.000282043 0.000163044 0.000586607 14 1 -0.000669827 -0.000324900 -0.000212614 15 1 0.000922368 0.000037025 -0.000012044 16 1 0.000742359 0.000042437 0.000262939 ------------------------------------------------------------------- Cartesian Forces: Max 0.030094281 RMS 0.008007145 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19972 # 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 1.165765 1.196914 0.290009 2 6 0 1.410749 0.031229 -0.285227 3 6 0 0.801995 -1.228039 0.226033 4 1 0 1.422651 2.129605 -0.176475 5 1 0 0.776398 1.266642 1.284753 6 1 0 1.835507 0.002920 -1.273199 7 1 0 1.263898 -2.115688 -0.186287 8 1 0 0.829045 -1.285709 1.306390 9 6 0 -1.165714 1.196962 -0.290009 10 6 0 -1.410748 0.031288 0.285227 11 6 0 -0.802047 -1.228005 -0.226033 12 1 0 -1.422561 2.129664 0.176475 13 1 0 -0.776344 1.266674 -1.284753 14 1 0 -1.835507 0.002997 1.273199 15 1 0 -1.263987 -2.115636 0.186288 16 1 0 -0.829100 -1.285675 -1.306390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322775 0.000000 3 C 2.452920 1.489203 0.000000 4 H 1.074016 2.101225 3.438167 0.000000 5 H 1.070506 2.096064 2.710161 1.815912 0.000000 6 H 2.077930 1.075783 2.197977 2.428176 3.043324 7 H 3.348107 2.154207 1.082259 4.248271 3.720453 8 H 2.703669 2.146149 1.082233 3.770362 2.552986 9 C 2.402544 2.827917 3.165250 2.753607 2.501306 10 C 2.827919 2.878586 2.546691 3.555876 2.703471 11 C 3.165251 2.546692 1.666527 4.028062 3.316207 12 H 2.753606 3.555874 4.028060 2.867021 2.609311 13 H 2.501305 2.703470 3.316205 2.609312 3.002227 14 H 3.376349 3.601064 3.093286 4.152061 2.901547 15 H 4.109433 3.462018 2.248931 5.037032 4.099951 16 H 3.562475 2.791762 2.238775 4.243964 3.975672 6 7 8 9 10 6 H 0.000000 7 H 2.448799 0.000000 8 H 3.054147 1.762398 0.000000 9 C 3.376348 4.109432 3.562473 0.000000 10 C 3.601064 3.462017 2.791761 1.322775 0.000000 11 C 3.093287 2.248931 2.238775 2.452919 1.489203 12 H 4.152059 5.037030 4.243962 1.074016 2.101225 13 H 2.901546 4.099950 3.975671 1.070506 2.096064 14 H 4.467716 4.028057 2.960017 2.077930 1.075783 15 H 4.028057 2.555194 2.514795 3.348107 2.154207 16 H 2.960018 2.514795 3.094522 2.703669 2.146149 11 12 13 14 15 11 C 0.000000 12 H 3.438167 0.000000 13 H 2.710161 1.815912 0.000000 14 H 2.197977 2.428176 3.043324 0.000000 15 H 1.082259 4.248271 3.720453 2.448799 0.000000 16 H 1.082233 3.770362 2.552986 3.054147 1.762398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662686 3.9522061 2.4313936 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3384401298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657552717 A.U. after 11 cycles Convg = 0.1701D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027658136 -0.000221540 0.005590713 2 6 -0.000256432 0.000382858 -0.001474712 3 6 -0.017614892 -0.000091850 -0.003791215 4 1 0.003594431 -0.000033936 0.000818692 5 1 0.000571515 0.000292137 -0.000389287 6 1 0.000658239 -0.000416904 0.000248602 7 1 -0.000757229 -0.000018082 0.000005755 8 1 -0.000682475 0.000106963 -0.000118590 9 6 -0.027658199 -0.000220315 -0.005590731 10 6 0.000256434 0.000382875 0.001474716 11 6 0.017614961 -0.000092540 0.003791228 12 1 -0.003594434 -0.000033783 -0.000818694 13 1 -0.000571510 0.000292164 0.000389292 14 1 -0.000658259 -0.000416875 -0.000248604 15 1 0.000757227 -0.000018112 -0.000005758 16 1 0.000682487 0.000106939 0.000118591 ------------------------------------------------------------------- Cartesian Forces: Max 0.027658199 RMS 0.006889674 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51378 # 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 1.192344 1.196953 0.295104 2 6 0 1.410786 0.031282 -0.286591 3 6 0 0.787248 -1.228001 0.223099 4 1 0 1.466067 2.127387 -0.166741 5 1 0 0.783633 1.269549 1.281758 6 1 0 1.843802 -0.002031 -1.270860 7 1 0 1.255000 -2.114825 -0.185426 8 1 0 0.821563 -1.283872 1.303673 9 6 0 -1.192293 1.197002 -0.295104 10 6 0 -1.410785 0.031341 0.286590 11 6 0 -0.787300 -1.227968 -0.223099 12 1 0 -1.465976 2.127449 0.166741 13 1 0 -0.783579 1.269581 -1.281758 14 1 0 -1.843803 -0.001954 1.270860 15 1 0 -1.255089 -2.114773 0.185426 16 1 0 -0.821618 -1.283838 -1.303673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320937 0.000000 3 C 2.459611 1.494783 0.000000 4 H 1.074213 2.100257 3.445490 0.000000 5 H 1.070421 2.094360 2.712660 1.816522 0.000000 6 H 2.077066 1.075825 2.202549 2.428206 3.042488 7 H 3.347044 2.154130 1.082655 4.247501 3.718710 8 H 2.703549 2.146101 1.082561 3.770171 2.553796 9 C 2.456591 2.852192 3.172973 2.819392 2.529039 10 C 2.852193 2.879200 2.534032 3.588202 2.709056 11 C 3.172975 2.534033 1.636550 4.042184 3.312102 12 H 2.819391 3.588201 4.042183 2.950947 2.653299 13 H 2.529039 2.709055 3.312100 2.653300 3.004624 14 H 3.407002 3.608199 3.086004 4.189991 2.918947 15 H 4.119403 3.454741 2.226864 5.052191 4.100239 16 H 3.573017 2.783455 2.218694 4.261757 3.972539 6 7 8 9 10 6 H 0.000000 7 H 2.447193 0.000000 8 H 3.052263 1.759479 0.000000 9 C 3.407001 4.119402 3.573015 0.000000 10 C 3.608199 3.454741 2.783454 1.320937 0.000000 11 C 3.086005 2.226864 2.218693 2.459611 1.494783 12 H 4.189990 5.052190 4.261755 1.074213 2.100257 13 H 2.918946 4.100238 3.972537 1.070421 2.094360 14 H 4.478702 4.023378 2.957797 2.077066 1.075825 15 H 4.023378 2.537337 2.500671 3.347044 2.154131 16 H 2.957798 2.500671 3.081930 2.703549 2.146101 11 12 13 14 15 11 C 0.000000 12 H 3.445490 0.000000 13 H 2.712660 1.816522 0.000000 14 H 2.202549 2.428206 3.042488 0.000000 15 H 1.082655 4.247501 3.718709 2.447194 0.000000 16 H 1.082561 3.770171 2.553796 3.052263 1.759479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668995 3.9148350 2.4175045 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1164352071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661885116 A.U. after 11 cycles Convg = 0.1846D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024996259 -0.000396077 0.004674447 2 6 0.000409671 -0.000074333 -0.001144141 3 6 -0.012010603 0.000675534 -0.002465776 4 1 0.003540655 -0.000259213 0.000843218 5 1 0.000798574 0.000378440 -0.000217827 6 1 0.000618342 -0.000458403 0.000263044 7 1 -0.000521665 -0.000031968 0.000039533 8 1 -0.000528621 0.000165590 0.000019765 9 6 -0.024996331 -0.000394977 -0.004674445 10 6 -0.000409683 -0.000074286 0.001144139 11 6 0.012010681 0.000675063 0.002465796 12 1 -0.003540670 -0.000259064 -0.000843220 13 1 -0.000798555 0.000378478 0.000217820 14 1 -0.000618362 -0.000458376 -0.000263047 15 1 0.000521673 -0.000031981 -0.000039539 16 1 0.000528636 0.000165573 -0.000019767 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996331 RMS 0.005825526 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82770 # 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 1.219925 1.196682 0.300079 2 6 0 1.411692 0.030916 -0.287768 3 6 0 0.776287 -1.227217 0.221220 4 1 0 1.514584 2.123590 -0.156452 5 1 0 0.794821 1.273785 1.279402 6 1 0 1.852757 -0.008066 -1.268271 7 1 0 1.248140 -2.113899 -0.183803 8 1 0 0.815213 -1.280980 1.302021 9 6 0 -1.219874 1.196732 -0.300079 10 6 0 -1.411691 0.030975 0.287768 11 6 0 -0.776339 -1.227185 -0.221220 12 1 0 -1.514494 2.123654 0.156452 13 1 0 -0.794767 1.273817 -1.279402 14 1 0 -1.852757 -0.007988 1.268271 15 1 0 -1.248229 -2.113847 0.183804 16 1 0 -0.815268 -1.280946 -1.302020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319601 0.000000 3 C 2.465425 1.498569 0.000000 4 H 1.074432 2.099313 3.451902 0.000000 5 H 1.070388 2.093149 2.715714 1.817115 0.000000 6 H 2.076443 1.075846 2.205380 2.427851 3.041875 7 H 3.345876 2.153553 1.083002 4.245946 3.717912 8 H 2.703051 2.145760 1.082837 3.769265 2.554946 9 C 2.512530 2.878267 3.183072 2.890840 2.561189 10 C 2.878268 2.881447 2.524822 3.624839 2.719670 11 C 3.183073 2.524823 1.614436 4.059584 3.312893 12 H 2.890839 3.624837 4.059583 3.045197 2.704853 13 H 2.561189 2.719669 3.312891 2.704853 3.012352 14 H 3.439477 3.616546 3.081349 4.232310 2.941553 15 H 4.130969 3.449286 2.210470 5.069989 4.104928 16 H 3.584323 2.776517 2.203678 4.281519 3.972754 6 7 8 9 10 6 H 0.000000 7 H 2.444620 0.000000 8 H 3.050116 1.757513 0.000000 9 C 3.439476 4.130968 3.584322 0.000000 10 C 3.616546 3.449285 2.776516 1.319601 0.000000 11 C 3.081350 2.210470 2.203678 2.465425 1.498569 12 H 4.232309 5.069988 4.281518 1.074432 2.099313 13 H 2.941552 4.104927 3.972753 1.070388 2.093149 14 H 4.490532 4.019819 2.956301 2.076443 1.075846 15 H 4.019820 2.523290 2.490355 3.345876 2.153553 16 H 2.956302 2.490356 3.072377 2.703051 2.145760 11 12 13 14 15 11 C 0.000000 12 H 3.451902 0.000000 13 H 2.715714 1.817115 0.000000 14 H 2.205380 2.427851 3.041875 0.000000 15 H 1.083002 4.245946 3.717912 2.444620 0.000000 16 H 1.082837 3.769265 2.554946 3.050116 1.757513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700758 3.8666029 2.4003307 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7973652551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665626777 A.U. after 11 cycles Convg = 0.1813D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022335639 -0.000476408 0.003708770 2 6 0.001265044 -0.000332724 -0.000807108 3 6 -0.007517383 0.001136246 -0.001319787 4 1 0.003287336 -0.000483618 0.000819791 5 1 0.000940687 0.000406757 -0.000050150 6 1 0.000567002 -0.000451622 0.000245594 7 1 -0.000313280 -0.000008788 0.000097643 8 1 -0.000373311 0.000209680 0.000095591 9 6 -0.022335693 -0.000475419 -0.003708792 10 6 -0.001265060 -0.000332652 0.000807111 11 6 0.007517484 0.001135963 0.001319796 12 1 -0.003287361 -0.000483480 -0.000819794 13 1 -0.000940681 0.000406799 0.000050163 14 1 -0.000567023 -0.000451598 -0.000245596 15 1 0.000313274 -0.000008804 -0.000097643 16 1 0.000373326 0.000209668 -0.000095590 ------------------------------------------------------------------- Cartesian Forces: Max 0.022335693 RMS 0.004951522 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14157 # 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 1.248074 1.196078 0.304748 2 6 0 1.413852 0.030261 -0.288684 3 6 0 0.768734 -1.225796 0.220357 4 1 0 1.565717 2.118228 -0.146309 5 1 0 0.809632 1.278977 1.277733 6 1 0 1.862140 -0.014814 -1.265641 7 1 0 1.243438 -2.112864 -0.181232 8 1 0 0.810122 -1.277060 1.301395 9 6 0 -1.248023 1.196130 -0.304748 10 6 0 -1.413851 0.030320 0.288684 11 6 0 -0.768786 -1.225764 -0.220357 12 1 0 -1.565627 2.118294 0.146309 13 1 0 -0.809578 1.279011 -1.277733 14 1 0 -1.862141 -0.014736 1.265641 15 1 0 -1.243527 -2.112812 0.181232 16 1 0 -0.810176 -1.277026 -1.301395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318626 0.000000 3 C 2.470296 1.500992 0.000000 4 H 1.074575 2.098319 3.457184 0.000000 5 H 1.070422 2.092377 2.719118 1.817665 0.000000 6 H 2.075924 1.075843 2.206853 2.427064 3.041450 7 H 3.344443 2.152573 1.083286 4.243492 3.717708 8 H 2.702133 2.145211 1.083045 3.767593 2.556147 9 C 2.569432 2.906044 3.195116 2.965215 2.597123 10 C 2.906045 2.886046 2.519161 3.664207 2.735185 11 C 3.195117 2.519162 1.599436 4.078930 3.318042 12 H 2.965215 3.664206 4.078929 3.144987 2.761599 13 H 2.597123 2.735184 3.318041 2.761600 3.025268 14 H 3.473157 3.626304 3.079089 4.277073 2.968537 15 H 4.143921 3.446048 2.199437 5.089287 4.113637 16 H 3.596155 2.771441 2.193470 4.301958 3.976032 6 7 8 9 10 6 H 0.000000 7 H 2.441423 0.000000 8 H 3.047898 1.756279 0.000000 9 C 3.473156 4.143920 3.596154 0.000000 10 C 3.626304 3.446048 2.771440 1.318626 0.000000 11 C 3.079089 2.199437 2.193470 2.470296 1.500992 12 H 4.277072 5.089286 4.301957 1.074575 2.098319 13 H 2.968536 4.113636 3.976031 1.070422 2.092376 14 H 4.503072 4.017487 2.955626 2.075924 1.075843 15 H 4.017487 2.513239 2.484093 3.344443 2.152573 16 H 2.955627 2.484093 3.065923 2.702133 2.145211 11 12 13 14 15 11 C 0.000000 12 H 3.457184 0.000000 13 H 2.719118 1.817664 0.000000 14 H 2.206853 2.427064 3.041450 0.000000 15 H 1.083286 4.243493 3.717708 2.441423 0.000000 16 H 1.083045 3.767593 2.556147 3.047898 1.756279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757985 3.8092787 2.3803087 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3881440546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668876986 A.U. after 10 cycles Convg = 0.9535D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019819379 -0.000485821 0.002819486 2 6 0.002091102 -0.000473313 -0.000498187 3 6 -0.004520275 0.001373348 -0.000502147 4 1 0.002925101 -0.000631936 0.000744684 5 1 0.001008077 0.000380943 0.000090082 6 1 0.000519159 -0.000414695 0.000201446 7 1 -0.000175905 0.000017238 0.000157411 8 1 -0.000252434 0.000233736 0.000133713 9 6 -0.019819452 -0.000484956 -0.002819464 10 6 -0.002091122 -0.000473200 0.000498181 11 6 0.004520356 0.001373178 0.000502165 12 1 -0.002925133 -0.000631814 -0.000744687 13 1 -0.001008047 0.000380991 -0.000090104 14 1 -0.000519173 -0.000414672 -0.000201449 15 1 0.000175919 0.000017241 -0.000157416 16 1 0.000252448 0.000233731 -0.000133716 ------------------------------------------------------------------- Cartesian Forces: Max 0.019819452 RMS 0.004280597 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 3.45554 # 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 1.276431 1.195183 0.308978 2 6 0 1.417430 0.029399 -0.289317 3 6 0 0.763574 -1.223852 0.220321 4 1 0 1.617341 2.111583 -0.136846 5 1 0 0.827536 1.284626 1.276698 6 1 0 1.871817 -0.021996 -1.263135 7 1 0 1.240292 -2.111767 -0.177624 8 1 0 0.806016 -1.272216 1.301652 9 6 0 -1.276380 1.195236 -0.308978 10 6 0 -1.417429 0.029458 0.289317 11 6 0 -0.763625 -1.223820 -0.220321 12 1 0 -1.617252 2.111650 0.136846 13 1 0 -0.827481 1.284661 -1.276698 14 1 0 -1.871818 -0.021917 1.263135 15 1 0 -1.240381 -2.111715 0.177625 16 1 0 -0.806070 -1.272183 -1.301652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317911 0.000000 3 C 2.474391 1.502630 0.000000 4 H 1.074601 2.097308 3.461446 0.000000 5 H 1.070508 2.091883 2.722588 1.818174 0.000000 6 H 2.075463 1.075839 2.207556 2.425993 3.041140 7 H 3.342754 2.151381 1.083519 4.240343 3.717648 8 H 2.700879 2.144577 1.083244 3.765318 2.557055 9 C 2.626541 2.935333 3.208357 3.040221 2.636062 10 C 2.935334 2.893310 2.516410 3.704955 2.755039 11 C 3.208358 2.516410 1.589498 4.098888 3.326434 12 H 3.040221 3.704953 4.098887 3.246151 2.821386 13 H 2.636062 2.755037 3.326433 2.821386 3.042846 14 H 3.507594 3.637567 3.078538 4.322730 2.998958 15 H 4.157784 3.444758 2.192249 5.108983 4.125454 16 H 3.608162 2.768193 2.186898 4.321986 3.981687 6 7 8 9 10 6 H 0.000000 7 H 2.438093 0.000000 8 H 3.045835 1.755477 0.000000 9 C 3.507593 4.157783 3.608161 0.000000 10 C 3.637567 3.444758 2.768192 1.317911 0.000000 11 C 3.078538 2.192249 2.186897 2.474391 1.502630 12 H 4.322729 5.108982 4.321985 1.074601 2.097308 13 H 2.998957 4.125453 3.981686 1.070508 2.091883 14 H 4.516286 4.016029 2.955592 2.075463 1.075839 15 H 4.016029 2.505981 2.481116 3.342754 2.151381 16 H 2.955593 2.481116 3.062028 2.700879 2.144577 11 12 13 14 15 11 C 0.000000 12 H 3.461446 0.000000 13 H 2.722588 1.818174 0.000000 14 H 2.207556 2.425993 3.041140 0.000000 15 H 1.083519 4.240343 3.717648 2.438093 0.000000 16 H 1.083244 3.765318 2.557054 3.045835 1.755477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838381 3.7457155 2.3582168 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9113682376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671725461 A.U. after 10 cycles Convg = 0.8816D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017522490 -0.000481119 0.002069217 2 6 0.002709269 -0.000571980 -0.000251297 3 6 -0.002713917 0.001496627 0.000042712 4 1 0.002538296 -0.000679539 0.000631579 5 1 0.001009080 0.000327641 0.000201003 6 1 0.000473881 -0.000368641 0.000151835 7 1 -0.000110876 0.000034017 0.000203631 8 1 -0.000195658 0.000242515 0.000120957 9 6 -0.017522507 -0.000480339 -0.002069273 10 6 -0.002709287 -0.000571859 0.000251305 11 6 0.002714026 0.001496538 -0.000042715 12 1 -0.002538331 -0.000679434 -0.000631581 13 1 -0.001009098 0.000327685 -0.000200958 14 1 -0.000473902 -0.000368622 -0.000151835 15 1 0.000110861 0.000034002 -0.000203627 16 1 0.000195672 0.000242508 -0.000120951 ------------------------------------------------------------------- Cartesian Forces: Max 0.017522507 RMS 0.003752268 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76967 # 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 1.304808 1.194047 0.312719 2 6 0 1.422367 0.028340 -0.289683 3 6 0 0.759982 -1.221440 0.220946 4 1 0 1.668288 2.104001 -0.128317 5 1 0 0.847884 1.290335 1.276227 6 1 0 1.881747 -0.029490 -1.260812 7 1 0 1.237890 -2.110685 -0.173003 8 1 0 0.802148 -1.266556 1.302511 9 6 0 -1.304757 1.194102 -0.312719 10 6 0 -1.422366 0.028399 0.289683 11 6 0 -0.760034 -1.221408 -0.220946 12 1 0 -1.668199 2.104071 0.128317 13 1 0 -0.847830 1.290371 -1.276227 14 1 0 -1.881749 -0.029411 1.260812 15 1 0 -1.237979 -2.110634 0.173003 16 1 0 -0.802202 -1.266523 -1.302511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317415 0.000000 3 C 2.477869 1.503810 0.000000 4 H 1.074545 2.096399 3.464904 0.000000 5 H 1.070700 2.091587 2.725868 1.818752 0.000000 6 H 2.075067 1.075856 2.207874 2.424849 3.040950 7 H 3.340907 2.150134 1.083674 4.236841 3.717434 8 H 2.699430 2.143947 1.083327 3.762728 2.557436 9 C 2.683468 2.965929 3.222233 3.114630 2.677289 10 C 2.965930 2.903131 2.515842 3.746330 2.778450 11 C 3.222234 2.515843 1.582945 4.118698 3.337032 12 H 3.114630 3.746329 4.118697 3.346343 2.882800 13 H 2.677289 2.778449 3.337031 2.882801 3.064386 14 H 3.542580 3.650281 3.079123 4.368512 3.031974 15 H 4.172074 3.444811 2.187421 5.128385 4.139386 16 H 3.619787 2.766079 2.182515 4.340793 3.988759 6 7 8 9 10 6 H 0.000000 7 H 2.435006 0.000000 8 H 3.044091 1.754869 0.000000 9 C 3.542579 4.172073 3.619786 0.000000 10 C 3.650281 3.444811 2.766079 1.317415 0.000000 11 C 3.079123 2.187421 2.182515 2.477869 1.503810 12 H 4.368510 5.128384 4.340792 1.074545 2.096399 13 H 3.031973 4.139385 3.988758 1.070700 2.091587 14 H 4.530176 4.014931 2.955600 2.075067 1.075856 15 H 4.014932 2.499929 2.479994 3.340907 2.150134 16 H 2.955600 2.479994 3.059424 2.699430 2.143947 11 12 13 14 15 11 C 0.000000 12 H 3.464904 0.000000 13 H 2.725868 1.818752 0.000000 14 H 2.207874 2.424849 3.040950 0.000000 15 H 1.083674 4.236841 3.717434 2.435006 0.000000 16 H 1.083327 3.762728 2.557436 3.044091 1.754869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5940067 3.6783844 2.3347591 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3907277409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674234239 A.U. after 10 cycles Convg = 0.8178D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015443509 -0.000512460 0.001499854 2 6 0.003081410 -0.000622906 -0.000057217 3 6 -0.001782329 0.001580964 0.000347422 4 1 0.002165794 -0.000655304 0.000504716 5 1 0.000988389 0.000270831 0.000240138 6 1 0.000424134 -0.000328629 0.000112863 7 1 -0.000068498 0.000023809 0.000232500 8 1 -0.000150481 0.000243232 0.000152286 9 6 -0.015443622 -0.000511810 -0.001499753 10 6 -0.003081435 -0.000622745 0.000057200 11 6 0.001782388 0.001580894 -0.000347396 12 1 -0.002165828 -0.000655213 -0.000504718 13 1 -0.000988318 0.000270882 -0.000240225 14 1 -0.000424138 -0.000328607 -0.000112868 15 1 0.000068531 0.000023830 -0.000232507 16 1 0.000150493 0.000243232 -0.000152296 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443622 RMS 0.003314402 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08391 # 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 1.333128 1.192679 0.315951 2 6 0 1.428471 0.027118 -0.289814 3 6 0 0.757125 -1.218608 0.222130 4 1 0 1.717662 2.095764 -0.121030 5 1 0 0.870394 1.295969 1.276134 6 1 0 1.891676 -0.037317 -1.258737 7 1 0 1.235916 -2.109661 -0.167225 8 1 0 0.798469 -1.260053 1.304055 9 6 0 -1.333077 1.192734 -0.315951 10 6 0 -1.428470 0.027178 0.289813 11 6 0 -0.757176 -1.218577 -0.222130 12 1 0 -1.717573 2.095836 0.121030 13 1 0 -0.870339 1.296005 -1.276135 14 1 0 -1.891677 -0.037238 1.258737 15 1 0 -1.236004 -2.109610 0.167225 16 1 0 -0.798523 -1.260020 -1.304055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317032 0.000000 3 C 2.480904 1.504867 0.000000 4 H 1.074422 2.095570 3.467774 0.000000 5 H 1.070861 2.091322 2.728893 1.819232 0.000000 6 H 2.074731 1.075882 2.208081 2.423776 3.040763 7 H 3.338915 2.148937 1.083888 4.233180 3.716882 8 H 2.697796 2.143391 1.083507 3.759959 2.557187 9 C 2.740063 2.997581 3.236209 3.187548 2.720419 10 C 2.997581 2.915146 2.516622 3.787609 2.804895 11 C 3.236210 2.516623 1.578124 4.137620 3.349138 12 H 3.187548 3.787608 4.137619 3.443752 2.944762 13 H 2.720418 2.804894 3.349137 2.944762 3.089373 14 H 3.577835 3.664087 3.079991 4.413704 3.067048 15 H 4.186605 3.445855 2.183910 5.147077 4.155064 16 H 3.630989 2.764943 2.179678 4.357983 3.996966 6 7 8 9 10 6 H 0.000000 7 H 2.432289 0.000000 8 H 3.042710 1.754382 0.000000 9 C 3.577835 4.186605 3.630988 0.000000 10 C 3.664087 3.445855 2.764942 1.317032 0.000000 11 C 3.079991 2.183910 2.179678 2.480904 1.504867 12 H 4.413703 5.147076 4.357982 1.074422 2.095570 13 H 3.067047 4.155063 3.996965 1.070862 2.091322 14 H 4.544385 4.013744 2.955372 2.074730 1.075882 15 H 4.013744 2.494443 2.480566 3.338916 2.148937 16 H 2.955372 2.480567 3.058205 2.697796 2.143391 11 12 13 14 15 11 C 0.000000 12 H 3.467774 0.000000 13 H 2.728893 1.819232 0.000000 14 H 2.208081 2.423776 3.040763 0.000000 15 H 1.083888 4.233180 3.716882 2.432289 0.000000 16 H 1.083507 3.759959 2.557187 3.042710 1.754382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061385 3.6093487 2.3105941 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8478151858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676446791 A.U. after 10 cycles Convg = 0.7650D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013594031 -0.000533050 0.001033425 2 6 0.003175075 -0.000720974 0.000069883 3 6 -0.001124668 0.001615082 0.000589711 4 1 0.001854312 -0.000578513 0.000377242 5 1 0.000914194 0.000218393 0.000296770 6 1 0.000369429 -0.000290750 0.000079343 7 1 -0.000087758 0.000046699 0.000260091 8 1 -0.000179618 0.000242713 0.000101232 9 6 -0.013593933 -0.000532405 -0.001033647 10 6 -0.003175095 -0.000720864 -0.000069851 11 6 0.001124807 0.001615066 -0.000589743 12 1 -0.001854339 -0.000578441 -0.000377246 13 1 -0.000914316 0.000218423 -0.000296581 14 1 -0.000369463 -0.000290743 -0.000079339 15 1 0.000087709 0.000046661 -0.000260079 16 1 0.000179634 0.000242702 -0.000101211 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594031 RMS 0.002931643 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39820 # 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 1.361315 1.191134 0.318722 2 6 0 1.435463 0.025627 -0.289744 3 6 0 0.755073 -1.215307 0.223867 4 1 0 1.765746 2.087082 -0.114782 5 1 0 0.894311 1.301335 1.276474 6 1 0 1.901502 -0.045459 -1.256884 7 1 0 1.233572 -2.108720 -0.160458 8 1 0 0.793870 -1.252751 1.305924 9 6 0 -1.361265 1.191191 -0.318722 10 6 0 -1.435462 0.025687 0.289744 11 6 0 -0.755124 -1.215276 -0.223867 12 1 0 -1.765657 2.087156 0.114782 13 1 0 -0.894257 1.301373 -1.276474 14 1 0 -1.901504 -0.045379 1.256884 15 1 0 -1.233661 -2.108669 0.160458 16 1 0 -0.793923 -1.252718 -1.305924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316866 0.000000 3 C 2.483443 1.505538 0.000000 4 H 1.074342 2.095064 3.470146 0.000000 5 H 1.071226 2.091247 2.731457 1.819997 0.000000 6 H 2.074488 1.075922 2.208047 2.422923 3.040755 7 H 3.336911 2.147769 1.083907 4.229663 3.715959 8 H 2.696134 2.142906 1.083400 3.757317 2.556230 9 C 2.796207 3.030027 3.250311 3.259203 2.764852 10 C 3.030028 2.928824 2.518501 3.828932 2.833506 11 C 3.250312 2.518501 1.575169 4.155989 3.362289 12 H 3.259203 3.828931 4.155988 3.538857 3.007071 13 H 2.764853 2.833506 3.362289 3.007072 3.117133 14 H 3.613185 3.678648 3.081113 4.458428 3.103322 15 H 4.200910 3.447045 2.181095 5.164931 4.171556 16 H 3.641009 2.763503 2.177395 4.373212 4.005260 6 7 8 9 10 6 H 0.000000 7 H 2.430088 0.000000 8 H 3.041775 1.753938 0.000000 9 C 3.613184 4.200909 3.641008 0.000000 10 C 3.678647 3.447044 2.763503 1.316866 0.000000 11 C 3.081113 2.181095 2.177395 2.483443 1.505538 12 H 4.458427 5.164930 4.373211 1.074342 2.095064 13 H 3.103322 4.171556 4.005260 1.071226 2.091247 14 H 4.558716 4.011850 2.953845 2.074488 1.075922 15 H 4.011850 2.488016 2.481042 3.336911 2.147769 16 H 2.953845 2.481041 3.056606 2.696134 2.142906 11 12 13 14 15 11 C 0.000000 12 H 3.470146 0.000000 13 H 2.731457 1.819997 0.000000 14 H 2.208047 2.422923 3.040755 0.000000 15 H 1.083907 4.229663 3.715959 2.430088 0.000000 16 H 1.083400 3.757317 2.556231 3.041775 1.753938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202121 3.5397068 2.2860790 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2948781808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678397034 A.U. after 10 cycles Convg = 0.7180D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011908579 -0.000643220 0.000731393 2 6 0.003156815 -0.000633093 0.000213876 3 6 -0.001132414 0.001653709 0.000622324 4 1 0.001542433 -0.000524887 0.000275612 5 1 0.000907308 0.000179980 0.000216349 6 1 0.000313503 -0.000267378 0.000055975 7 1 -0.000009157 -0.000006837 0.000269237 8 1 -0.000111215 0.000241328 0.000225846 9 6 -0.011908934 -0.000642829 -0.000730909 10 6 -0.003156843 -0.000632872 -0.000213953 11 6 0.001132402 0.001653634 -0.000622248 12 1 -0.001542468 -0.000524811 -0.000275607 13 1 -0.000907014 0.000180049 -0.000216764 14 1 -0.000313469 -0.000267341 -0.000055987 15 1 0.000009257 -0.000006768 -0.000269259 16 1 0.000111218 0.000241335 -0.000225888 ------------------------------------------------------------------- Cartesian Forces: Max 0.011908934 RMS 0.002594728 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71251 # 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 1.389406 1.189292 0.320932 2 6 0 1.443111 0.024095 -0.289474 3 6 0 0.752352 -1.211693 0.226090 4 1 0 1.811173 2.077950 -0.110445 5 1 0 0.920469 1.306817 1.276774 6 1 0 1.910693 -0.054089 -1.255372 7 1 0 1.232115 -2.107789 -0.151888 8 1 0 0.789671 -1.244316 1.308833 9 6 0 -1.389356 1.189350 -0.320932 10 6 0 -1.443110 0.024156 0.289474 11 6 0 -0.752403 -1.211661 -0.226090 12 1 0 -1.811085 2.078027 0.110445 13 1 0 -0.920411 1.306855 -1.276774 14 1 0 -1.910696 -0.054008 1.255371 15 1 0 -1.232202 -2.107737 0.151888 16 1 0 -0.789724 -1.244284 -1.308833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316496 0.000000 3 C 2.485872 1.506694 0.000000 4 H 1.074099 2.094240 3.472191 0.000000 5 H 1.071143 2.090852 2.734061 1.819994 0.000000 6 H 2.074239 1.075967 2.208287 2.422055 3.040455 7 H 3.334522 2.146714 1.084448 4.225806 3.714529 8 H 2.694082 2.142530 1.083877 3.754367 2.554686 9 C 2.851930 3.062952 3.263610 3.328257 2.811005 10 C 3.062952 2.943713 2.520197 3.868897 2.864696 11 C 3.263610 2.520197 1.571227 4.172151 3.376364 12 H 3.328257 3.868896 4.172150 3.628987 3.068627 13 H 2.811003 2.864693 3.376362 3.068625 3.147926 14 H 3.648238 3.693327 3.080824 4.501445 3.141305 15 H 4.215662 3.449175 2.178729 5.181788 4.190291 16 H 3.650620 2.762866 2.176016 4.386118 4.014752 6 7 8 9 10 6 H 0.000000 7 H 2.428133 0.000000 8 H 3.041131 1.753581 0.000000 9 C 3.648238 4.215662 3.650619 0.000000 10 C 3.693327 3.449176 2.762865 1.316496 0.000000 11 C 3.080824 2.178729 2.176016 2.485872 1.506694 12 H 4.501445 5.181789 4.386118 1.074099 2.094240 13 H 3.141302 4.190290 4.014750 1.071145 2.090852 14 H 4.572400 4.009445 2.951554 2.074238 1.075967 15 H 4.009445 2.482970 2.484348 3.334522 2.146714 16 H 2.951554 2.484350 3.057231 2.694082 2.142530 11 12 13 14 15 11 C 0.000000 12 H 3.472191 0.000000 13 H 2.734061 1.819995 0.000000 14 H 2.208287 2.422055 3.040456 0.000000 15 H 1.084448 4.225806 3.714530 2.428133 0.000000 16 H 1.083877 3.754367 2.554685 3.041131 1.753581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361589 3.4712995 2.2619148 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7565450490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680114369 A.U. after 10 cycles Convg = 0.6926D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010505671 -0.000526211 0.000360655 2 6 0.002802317 -0.000966214 0.000192341 3 6 -0.000118602 0.001530941 0.000960075 4 1 0.001401513 -0.000371729 0.000157227 5 1 0.000697337 0.000137911 0.000425742 6 1 0.000243408 -0.000221125 0.000031919 7 1 -0.000216340 0.000171857 0.000326009 8 1 -0.000289557 0.000244290 -0.000029147 9 6 -0.010505004 -0.000525445 -0.000361768 10 6 -0.002802349 -0.000966273 -0.000192159 11 6 0.000118863 0.001531023 -0.000960212 12 1 -0.001401506 -0.000371707 -0.000157251 13 1 -0.000697985 0.000137876 -0.000424797 14 1 -0.000243516 -0.000221174 -0.000031900 15 1 0.000216160 0.000171721 -0.000325968 16 1 0.000289591 0.000244259 0.000029235 ------------------------------------------------------------------- Cartesian Forces: Max 0.010505671 RMS 0.002292401 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02678 # 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 1.417174 1.187523 0.322984 2 6 0 1.451042 0.021872 -0.289059 3 6 0 0.752336 -1.207405 0.229141 4 1 0 1.857920 2.068681 -0.105649 5 1 0 0.945879 1.311394 1.278119 6 1 0 1.919494 -0.062785 -1.254010 7 1 0 1.227856 -2.107007 -0.143222 8 1 0 0.782385 -1.235315 1.311323 9 6 0 -1.417123 1.187582 -0.322984 10 6 0 -1.451041 0.021933 0.289059 11 6 0 -0.752387 -1.207373 -0.229141 12 1 0 -1.857832 2.068759 0.105649 13 1 0 -0.945830 1.311433 -1.278119 14 1 0 -1.919498 -0.062706 1.254010 15 1 0 -1.227946 -2.106955 0.143222 16 1 0 -0.782436 -1.235282 -1.311322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316999 0.000000 3 C 2.487266 1.505936 0.000000 4 H 1.074440 2.094902 3.473778 0.000000 5 H 1.072262 2.091436 2.735354 1.822118 0.000000 6 H 2.074248 1.075985 2.207294 2.421915 3.041048 7 H 3.332734 2.145508 1.083539 4.223122 3.712840 8 H 2.692566 2.142159 1.082959 3.752462 2.552167 9 C 2.906977 3.096192 3.278317 3.398452 2.857034 10 C 3.096193 2.959106 2.523833 3.910780 2.895890 11 C 3.278317 2.523833 1.572963 4.190642 3.391184 12 H 3.398451 3.910778 4.190641 3.721754 3.131946 13 H 2.857039 2.895895 3.391186 3.131952 3.180082 14 H 3.682833 3.707931 3.082108 4.545367 3.177911 15 H 4.228778 3.449022 2.176716 5.198119 4.206973 16 H 3.657762 2.759327 2.174702 4.397874 4.022168 6 7 8 9 10 6 H 0.000000 7 H 2.427149 0.000000 8 H 3.041179 1.753280 0.000000 9 C 3.682831 4.228776 3.657762 0.000000 10 C 3.707931 3.449020 2.759327 1.316999 0.000000 11 C 3.082108 2.176714 2.174702 2.487266 1.505936 12 H 4.545365 5.198117 4.397873 1.074440 2.094902 13 H 3.177915 4.206974 4.022171 1.072259 2.091434 14 H 4.585632 4.004655 2.945923 2.074249 1.075985 15 H 4.004656 2.472451 2.483072 3.332734 2.145508 16 H 2.945923 2.483069 3.054002 2.692566 2.142159 11 12 13 14 15 11 C 0.000000 12 H 3.473778 0.000000 13 H 2.735354 1.822115 0.000000 14 H 2.207294 2.421915 3.041046 0.000000 15 H 1.083540 4.223121 3.712840 2.427148 0.000000 16 H 1.082958 3.752462 2.552168 3.041179 1.753280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536905 3.4023356 2.2373678 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1965542954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681616436 A.U. after 10 cycles Convg = 0.5394D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009090174 -0.000997226 0.000359282 2 6 0.002971412 0.000022661 0.000550837 3 6 -0.002433860 0.001670580 0.000385033 4 1 0.000876449 -0.000559423 0.000172144 5 1 0.001020308 0.000136409 -0.000152489 6 1 0.000227055 -0.000243332 0.000010026 7 1 0.000374983 -0.000268154 0.000243848 8 1 0.000119612 0.000238109 0.000583698 9 6 -0.009091866 -0.000997641 -0.000356645 10 6 -0.002971403 0.000023264 -0.000551304 11 6 0.002433567 0.001670303 -0.000384743 12 1 -0.000876560 -0.000559280 -0.000172072 13 1 -0.001018764 0.000136617 0.000150268 14 1 -0.000226846 -0.000243167 -0.000010067 15 1 -0.000374612 -0.000267876 -0.000243932 16 1 -0.000119648 0.000238157 -0.000583883 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091866 RMS 0.002089166 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417173 1.187181 0.322811 2 6 0 1.451210 0.022303 -0.288906 3 6 0 0.750453 -1.207509 0.228825 4 1 0 1.855449 2.068189 -0.106768 5 1 0 0.948079 1.311621 1.277841 6 1 0 1.919080 -0.062781 -1.254134 7 1 0 1.230363 -2.106875 -0.142226 8 1 0 0.784188 -1.235059 1.312153 9 6 0 -1.417124 1.187241 -0.322811 10 6 0 -1.451209 0.022364 0.288906 11 6 0 -0.750504 -1.207477 -0.228825 12 1 0 -1.855362 2.068267 0.106768 13 1 0 -0.948020 1.311661 -1.277842 14 1 0 -1.919082 -0.062700 1.254134 15 1 0 -1.230451 -2.106823 0.142226 16 1 0 -0.784240 -1.235027 -1.312153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316167 0.000000 3 C 2.487547 1.507164 0.000000 4 H 1.073684 2.093378 3.473303 0.000000 5 H 1.071270 2.090497 2.735965 1.820126 0.000000 6 H 2.073902 1.076014 2.207999 2.421060 3.040185 7 H 3.331961 2.145621 1.084828 4.221747 3.712464 8 H 2.691973 2.142258 1.084203 3.751318 2.552179 9 C 2.906900 3.096057 3.276815 3.395950 2.858626 10 C 3.096057 2.959376 2.522601 3.908445 2.897716 11 C 3.276815 2.522601 1.569178 4.187586 3.391325 12 H 3.395950 3.908445 4.187586 3.716950 3.131007 13 H 2.858623 2.897714 3.391324 3.131005 3.182249 14 H 3.682413 3.707704 3.080303 4.543108 3.179612 15 H 4.230011 3.451139 2.177211 5.197644 4.209676 16 H 3.658746 2.761368 2.175007 4.396834 4.024228 6 7 8 9 10 6 H 0.000000 7 H 2.426724 0.000000 8 H 3.041060 1.753383 0.000000 9 C 3.682414 4.230011 3.658745 0.000000 10 C 3.707704 3.451139 2.761367 1.316167 0.000000 11 C 3.080303 2.177211 2.175007 2.487547 1.507164 12 H 4.543108 5.197644 4.396833 1.073684 2.093378 13 H 3.179609 4.209675 4.024227 1.071272 2.090499 14 H 4.585073 4.005930 2.947111 2.073902 1.076014 15 H 4.005930 2.477199 2.487462 3.331961 2.145621 16 H 2.947111 2.487463 3.057278 2.691973 2.142258 11 12 13 14 15 11 C 0.000000 12 H 3.473303 0.000000 13 H 2.735965 1.820128 0.000000 14 H 2.207998 2.421059 3.040186 0.000000 15 H 1.084828 4.221747 3.712465 2.426724 0.000000 16 H 1.084203 3.751318 2.552179 3.041060 1.753383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6546586 3.4036233 2.2380632 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2308018309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681622846 A.U. after 9 cycles Convg = 0.5284D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009251877 -0.000496799 0.000330564 2 6 0.002447240 -0.001151081 0.000059355 3 6 0.000064401 0.001254730 0.001257289 4 1 0.001279742 -0.000102153 -0.000013317 5 1 0.000544812 0.000124801 0.000480443 6 1 0.000189615 -0.000193644 0.000012030 7 1 -0.000338953 0.000302092 0.000361736 8 1 -0.000321709 0.000261789 -0.000197869 9 6 -0.009250945 -0.000495902 -0.000332165 10 6 -0.002447293 -0.001151238 -0.000059182 11 6 -0.000064153 0.001254878 -0.001257446 12 1 -0.001279725 -0.000102140 0.000013254 13 1 -0.000545718 0.000124671 -0.000478989 14 1 -0.000189727 -0.000193702 -0.000011980 15 1 0.000338809 0.000301941 -0.000361679 16 1 0.000321727 0.000261757 0.000197955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251877 RMS 0.002033421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000126019 Magnitude of corrector gradient = 0.0142052038 Magnitude of analytic gradient = 0.0140879557 Magnitude of difference = 0.0030603516 Angle between gradients (degrees)= 12.4101 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417158 1.187376 0.322911 2 6 0 1.451055 0.021920 -0.288909 3 6 0 0.751501 -1.207327 0.229101 4 1 0 1.856504 2.068425 -0.106394 5 1 0 0.946993 1.311375 1.278552 6 1 0 1.918791 -0.062650 -1.254203 7 1 0 1.228420 -2.106816 -0.142636 8 1 0 0.782676 -1.235135 1.311679 9 6 0 -1.417107 1.187435 -0.322911 10 6 0 -1.451054 0.021980 0.288910 11 6 0 -0.751552 -1.207296 -0.229101 12 1 0 -1.856417 2.068503 0.106394 13 1 0 -0.946941 1.311414 -1.278552 14 1 0 -1.918794 -0.062570 1.254203 15 1 0 -1.228509 -2.106765 0.142636 16 1 0 -0.782728 -1.235102 -1.311679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316724 0.000000 3 C 2.487268 1.506240 0.000000 4 H 1.074046 2.094251 3.473348 0.000000 5 H 1.072232 2.091341 2.735585 1.821651 0.000000 6 H 2.074003 1.075974 2.207497 2.421328 3.040919 7 H 3.332275 2.145339 1.083845 4.222374 3.712547 8 H 2.692357 2.142149 1.083384 3.752006 2.552021 9 C 2.906913 3.096117 3.277570 3.396992 2.858149 10 C 3.096117 2.959073 2.523098 3.909494 2.896991 11 C 3.277571 2.523098 1.571343 4.188957 3.391427 12 H 3.396992 3.909493 4.188957 3.719013 3.131502 13 H 2.858152 2.896994 3.391428 3.131506 3.182102 14 H 3.682152 3.707319 3.080873 4.543703 3.178215 15 H 4.228879 3.449289 2.176443 5.197263 4.207944 16 H 3.657838 2.759701 2.174542 4.396767 4.023155 6 7 8 9 10 6 H 0.000000 7 H 2.427099 0.000000 8 H 3.041254 1.753154 0.000000 9 C 3.682151 4.228878 3.657838 0.000000 10 C 3.707319 3.449288 2.759701 1.316724 0.000000 11 C 3.080873 2.176443 2.174542 2.487268 1.506240 12 H 4.543702 5.197262 4.396766 1.074046 2.094251 13 H 3.178217 4.207945 4.023156 1.072230 2.091341 14 H 4.584666 4.004380 2.945531 2.074004 1.075974 15 H 4.004380 2.473436 2.484204 3.332275 2.145339 16 H 2.945531 2.484203 3.054914 2.692357 2.142149 11 12 13 14 15 11 C 0.000000 12 H 3.473347 0.000000 13 H 2.735585 1.821649 0.000000 14 H 2.207497 2.421328 3.040918 0.000000 15 H 1.083846 4.222374 3.712547 2.427098 0.000000 16 H 1.083384 3.752006 2.552021 3.041254 1.753154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543915 3.4031835 2.2379211 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2197303260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681623048 A.U. after 9 cycles Convg = 0.3689D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009018847 -0.000902609 0.000585662 2 6 0.002755697 -0.000279736 0.000367267 3 6 -0.001485323 0.001533260 0.000768843 4 1 0.001066368 -0.000318937 0.000092908 5 1 0.000947431 0.000118501 -0.000148087 6 1 0.000226921 -0.000251735 -0.000003179 7 1 0.000181754 -0.000156485 0.000253675 8 1 -0.000023897 0.000257430 0.000323462 9 6 -0.009019748 -0.000902596 -0.000584411 10 6 -0.002755685 -0.000279404 -0.000367449 11 6 0.001485264 0.001533145 -0.000768774 12 1 -0.001066407 -0.000318864 -0.000092879 13 1 -0.000946649 0.000118641 0.000147007 14 1 -0.000226825 -0.000251649 0.000003165 15 1 -0.000181636 -0.000156406 -0.000253696 16 1 0.000023889 0.000257444 -0.000323514 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019748 RMS 0.002021220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055528 Magnitude of corrector gradient = 0.0139408671 Magnitude of analytic gradient = 0.0140034205 Magnitude of difference = 0.0019972139 Angle between gradients (degrees)= 8.1930 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31333 NET REACTION COORDINATE UP TO THIS POINT = 5.34011 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444910 1.185013 0.324207 2 6 0 1.459140 0.020497 -0.288356 3 6 0 0.746783 -1.203382 0.231968 4 1 0 1.896960 2.058844 -0.105509 5 1 0 0.977710 1.316989 1.278805 6 1 0 1.926498 -0.072017 -1.253352 7 1 0 1.229487 -2.105895 -0.130476 8 1 0 0.778197 -1.224670 1.316079 9 6 0 -1.444860 1.185073 -0.324207 10 6 0 -1.459139 0.020559 0.288355 11 6 0 -0.746834 -1.203351 -0.231968 12 1 0 -1.896874 2.058923 0.105508 13 1 0 -0.977647 1.317030 -1.278805 14 1 0 -1.926501 -0.071936 1.253352 15 1 0 -1.229574 -2.105843 0.130476 16 1 0 -0.778249 -1.224638 -1.316079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315877 0.000000 3 C 2.490044 1.508665 0.000000 4 H 1.073586 2.092839 3.475473 0.000000 5 H 1.070957 2.090133 2.738880 1.819806 0.000000 6 H 2.073824 1.076197 2.208594 2.420534 3.039960 7 H 3.329146 2.144577 1.085771 4.217960 3.710202 8 H 2.689774 2.142040 1.084774 3.748867 2.549750 9 C 2.961623 3.129015 3.288974 3.461078 2.907901 10 C 3.129016 2.974718 2.523352 3.946281 2.932568 11 C 3.288974 2.523352 1.564010 4.200899 3.407139 12 H 3.461079 3.946282 4.200899 3.799698 3.192228 13 H 2.907896 2.932561 3.407135 3.192221 3.219439 14 H 3.716132 3.721286 3.077311 4.583184 3.219348 15 H 4.245012 3.453393 2.175023 5.213014 4.231612 16 H 3.665978 2.759074 2.173160 4.404938 4.034437 6 7 8 9 10 6 H 0.000000 7 H 2.425558 0.000000 8 H 3.041246 1.752923 0.000000 9 C 3.716133 4.245013 3.665977 0.000000 10 C 3.721286 3.453394 2.759073 1.315876 0.000000 11 C 3.077311 2.175024 2.173160 2.490044 1.508665 12 H 4.583185 5.213016 4.404938 1.073586 2.092839 13 H 3.219341 4.231609 4.034433 1.070962 2.090135 14 H 4.596647 4.001528 2.940770 2.073823 1.076197 15 H 4.001527 2.472868 2.492642 3.329146 2.144577 16 H 2.940770 2.492644 3.057904 2.689775 2.142040 11 12 13 14 15 11 C 0.000000 12 H 3.475473 0.000000 13 H 2.738880 1.819810 0.000000 14 H 2.208595 2.420533 3.039962 0.000000 15 H 1.085770 4.217961 3.710202 2.425559 0.000000 16 H 1.084775 3.748868 2.549750 3.041246 1.752923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730584 3.3394345 2.2151067 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7314901797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682932231 A.U. after 10 cycles Convg = 0.6767D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008281411 -0.000308938 -0.000118487 2 6 0.001886862 -0.001547802 -0.000034377 3 6 0.002163390 0.001040070 0.001802017 4 1 0.001244977 -0.000065312 -0.000051176 5 1 0.000208718 0.000100005 0.000812864 6 1 0.000035471 -0.000137176 0.000059865 7 1 -0.000781329 0.000647039 0.000438710 8 1 -0.000564009 0.000271887 -0.000492802 9 6 -0.008279430 -0.000307492 0.000115075 10 6 -0.001886991 -0.001548322 0.000034978 11 6 -0.002163050 0.001040408 -0.001802228 12 1 -0.001244876 -0.000065397 0.000051061 13 1 -0.000210602 0.000099776 -0.000809975 14 1 -0.000035684 -0.000137380 -0.000059835 15 1 0.000781096 0.000646794 -0.000438629 16 1 0.000564045 0.000271840 0.000492939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008281411 RMS 0.001912572 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444752 1.185264 0.324346 2 6 0 1.458908 0.019830 -0.288386 3 6 0 0.749893 -1.202953 0.232614 4 1 0 1.899566 2.058883 -0.104491 5 1 0 0.975436 1.316318 1.280056 6 1 0 1.925629 -0.071683 -1.253545 7 1 0 1.225397 -2.105801 -0.131546 8 1 0 0.775528 -1.224652 1.315193 9 6 0 -1.444702 1.185324 -0.324347 10 6 0 -1.458907 0.019892 0.288386 11 6 0 -0.749944 -1.202922 -0.232614 12 1 0 -1.899479 2.058963 0.104491 13 1 0 -0.975384 1.316358 -1.280055 14 1 0 -1.925633 -0.071603 1.253545 15 1 0 -1.225486 -2.105750 0.131546 16 1 0 -0.775579 -1.224620 -1.315193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316767 0.000000 3 C 2.488940 1.506434 0.000000 4 H 1.074229 2.094214 3.474905 0.000000 5 H 1.072760 2.091563 2.737651 1.822742 0.000000 6 H 2.073861 1.075982 2.206988 2.420809 3.041143 7 H 3.329724 2.144163 1.083444 4.218985 3.710256 8 H 2.690229 2.141777 1.083100 3.749743 2.549064 9 C 2.961377 3.128996 3.290946 3.463462 2.906602 10 C 3.128997 2.974274 2.525323 3.948567 2.930897 11 C 3.290946 2.525323 1.570333 4.204247 3.407591 12 H 3.463462 3.948566 4.204246 3.804788 3.193526 13 H 2.906605 2.930899 3.407592 3.193530 3.218675 14 H 3.715188 3.720353 3.079073 4.584253 3.216089 15 H 4.242419 3.449696 2.174254 5.212085 4.227728 16 H 3.664083 2.756070 2.173302 4.404951 4.032088 6 7 8 9 10 6 H 0.000000 7 H 2.426282 0.000000 8 H 3.041462 1.752673 0.000000 9 C 3.715187 4.242418 3.664082 0.000000 10 C 3.720352 3.449696 2.756070 1.316768 0.000000 11 C 3.079073 2.174253 2.173302 2.488940 1.506434 12 H 4.584252 5.212084 4.404950 1.074229 2.094214 13 H 3.216091 4.227729 4.032089 1.072757 2.091561 14 H 4.595402 3.998179 2.937616 2.073862 1.075982 15 H 3.998179 2.464964 2.486244 3.329724 2.144163 16 H 2.937616 2.486244 3.053664 2.690229 2.141778 11 12 13 14 15 11 C 0.000000 12 H 3.474905 0.000000 13 H 2.737650 1.822740 0.000000 14 H 2.206988 2.420810 3.041141 0.000000 15 H 1.083445 4.218985 3.710255 2.426281 0.000000 16 H 1.083100 3.749742 2.549064 3.041462 1.752673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732472 3.3378281 2.2146550 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7059325131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682941930 A.U. after 9 cycles Convg = 0.2433D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007894401 -0.000899906 0.000466703 2 6 0.002550758 -0.000070007 0.000494255 3 6 -0.002011846 0.001704600 0.000674572 4 1 0.000767353 -0.000409051 0.000122225 5 1 0.000987333 0.000086757 -0.000356427 6 1 0.000188977 -0.000233728 -0.000047443 7 1 0.000433112 -0.000416207 0.000185813 8 1 0.000077583 0.000237291 0.000549978 9 6 -0.007895655 -0.000900278 -0.000464746 10 6 -0.002550723 -0.000069500 -0.000494516 11 6 0.002011786 0.001704402 -0.000674506 12 1 -0.000767413 -0.000408954 -0.000122144 13 1 -0.000986195 0.000086997 0.000354688 14 1 -0.000188871 -0.000233619 0.000047411 15 1 -0.000433021 -0.000416107 -0.000185850 16 1 -0.000077578 0.000237311 -0.000550014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007895655 RMS 0.001828629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000319478 Magnitude of corrector gradient = 0.0126783188 Magnitude of analytic gradient = 0.0126691142 Magnitude of difference = 0.0048220608 Angle between gradients (degrees)= 21.9334 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444688 1.184971 0.324043 2 6 0 1.459077 0.020270 -0.288364 3 6 0 0.747851 -1.203109 0.232332 4 1 0 1.897311 2.058619 -0.105555 5 1 0 0.977871 1.316466 1.279409 6 1 0 1.925606 -0.071900 -1.253703 7 1 0 1.228603 -2.105878 -0.130136 8 1 0 0.777311 -1.224185 1.316069 9 6 0 -1.444638 1.185031 -0.324043 10 6 0 -1.459076 0.020331 0.288364 11 6 0 -0.747902 -1.203078 -0.232332 12 1 0 -1.897224 2.058699 0.105555 13 1 0 -0.977811 1.316507 -1.279409 14 1 0 -1.925610 -0.071819 1.253703 15 1 0 -1.228691 -2.105827 0.130137 16 1 0 -0.777363 -1.224153 -1.316069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315971 0.000000 3 C 2.489361 1.507853 0.000000 4 H 1.073631 2.092926 3.474809 0.000000 5 H 1.071416 2.090358 2.738163 1.820518 0.000000 6 H 2.073714 1.076115 2.207949 2.420363 3.040135 7 H 3.329063 2.144448 1.085126 4.217916 3.709733 8 H 2.689524 2.141887 1.084342 3.748629 2.548818 9 C 2.961118 3.128818 3.289343 3.461144 2.908072 10 C 3.128819 2.974598 2.523980 3.946533 2.932720 11 C 3.289343 2.523980 1.566267 4.201415 3.407602 12 H 3.461144 3.946533 4.201415 3.800403 3.192963 13 H 2.908069 2.932716 3.407600 3.192959 3.220596 14 H 3.715198 3.720558 3.077403 4.582692 3.218415 15 H 4.244279 3.452467 2.175331 5.212490 4.231055 16 H 3.664881 2.757975 2.173538 4.404068 4.033868 6 7 8 9 10 6 H 0.000000 7 H 2.425960 0.000000 8 H 3.041393 1.752871 0.000000 9 C 3.715198 4.244279 3.664881 0.000000 10 C 3.720558 3.452467 2.757975 1.315970 0.000000 11 C 3.077403 2.175331 2.173538 2.489361 1.507853 12 H 4.582693 5.212490 4.404068 1.073631 2.092926 13 H 3.218411 4.231053 4.033866 1.071418 2.090359 14 H 4.595536 4.000183 2.938982 2.073714 1.076115 15 H 4.000183 2.471040 2.491540 3.329063 2.144448 16 H 2.938982 2.491541 3.056986 2.689524 2.141887 11 12 13 14 15 11 C 0.000000 12 H 3.474809 0.000000 13 H 2.738163 1.820520 0.000000 14 H 2.207949 2.420363 3.040136 0.000000 15 H 1.085125 4.217916 3.709734 2.425960 0.000000 16 H 1.084342 3.748629 2.548818 3.041393 1.752871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739104 3.3391240 2.2152753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7342691264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682942909 A.U. after 9 cycles Convg = 0.5880D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008256121 -0.000384872 0.000175688 2 6 0.002017578 -0.001256774 -0.000012678 3 6 0.000794914 0.001136084 0.001505486 4 1 0.001129218 -0.000063564 -0.000040237 5 1 0.000373771 0.000116034 0.000497995 6 1 0.000097242 -0.000166303 0.000018554 7 1 -0.000464856 0.000357954 0.000353951 8 1 -0.000387604 0.000261190 -0.000227562 9 6 -0.008255188 -0.000384029 -0.000177200 10 6 -0.002017667 -0.001256962 0.000012924 11 6 -0.000794761 0.001136197 -0.001505522 12 1 -0.001129197 -0.000063548 0.000040196 13 1 -0.000374640 0.000115928 -0.000496715 14 1 -0.000097355 -0.000166394 -0.000018540 15 1 0.000464801 0.000357892 -0.000353932 16 1 0.000387624 0.000261167 0.000227591 ------------------------------------------------------------------- Cartesian Forces: Max 0.008256121 RMS 0.001832955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000157742 Magnitude of corrector gradient = 0.0125181365 Magnitude of analytic gradient = 0.0126990838 Magnitude of difference = 0.0034365405 Angle between gradients (degrees)= 15.6435 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444803 1.185197 0.324190 2 6 0 1.458859 0.019926 -0.288427 3 6 0 0.749008 -1.203013 0.232548 4 1 0 1.897967 2.059033 -0.105233 5 1 0 0.976018 1.316328 1.279959 6 1 0 1.925185 -0.071661 -1.253818 7 1 0 1.226354 -2.105761 -0.130961 8 1 0 0.775950 -1.224468 1.315493 9 6 0 -1.444753 1.185257 -0.324191 10 6 0 -1.458859 0.019988 0.288427 11 6 0 -0.749058 -1.202982 -0.232548 12 1 0 -1.897880 2.059113 0.105233 13 1 0 -0.975963 1.316368 -1.279958 14 1 0 -1.925189 -0.071580 1.253818 15 1 0 -1.226442 -2.105710 0.130962 16 1 0 -0.776001 -1.224436 -1.315492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316568 0.000000 3 C 2.489192 1.506946 0.000000 4 H 1.073942 2.093879 3.474932 0.000000 5 H 1.072589 2.091321 2.737824 1.822185 0.000000 6 H 2.073781 1.076024 2.207405 2.420712 3.040963 7 H 3.329457 2.144155 1.083952 4.218677 3.709994 8 H 2.690080 2.141831 1.083492 3.749502 2.548908 9 C 2.961408 3.128936 3.290347 3.461966 2.906993 10 C 3.128936 2.974195 2.524584 3.947272 2.931255 11 C 3.290347 2.524585 1.568603 4.202820 3.407416 12 H 3.461966 3.947271 4.202819 3.801678 3.192335 13 H 2.906993 2.931255 3.407416 3.192336 3.219224 14 H 3.714908 3.720037 3.078061 4.582909 3.216204 15 H 4.242989 3.450371 2.174300 5.211795 4.228636 16 H 3.664268 2.756429 2.173141 4.404090 4.032545 6 7 8 9 10 6 H 0.000000 7 H 2.426260 0.000000 8 H 3.041556 1.752647 0.000000 9 C 3.714907 4.242988 3.664268 0.000000 10 C 3.720036 3.450371 2.756429 1.316568 0.000000 11 C 3.078060 2.174300 2.173141 2.489192 1.506946 12 H 4.582908 5.211794 4.404089 1.073942 2.093880 13 H 3.216204 4.228636 4.032544 1.072588 2.091321 14 H 4.594956 3.998465 2.937533 2.073782 1.076024 15 H 3.998465 2.466741 2.487825 3.329457 2.144155 16 H 2.937533 2.487825 3.054609 2.690080 2.141831 11 12 13 14 15 11 C 0.000000 12 H 3.474932 0.000000 13 H 2.737823 1.822184 0.000000 14 H 2.207405 2.420712 3.040962 0.000000 15 H 1.083952 4.218677 3.709993 2.426259 0.000000 16 H 1.083492 3.749502 2.548908 3.041556 1.752647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732317 3.3386919 2.2150432 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7198811510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682945482 A.U. after 9 cycles Convg = 0.4143D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007788484 -0.000835681 0.000514524 2 6 0.002384359 -0.000354479 0.000365060 3 6 -0.000920225 0.001551075 0.000969126 4 1 0.000961399 -0.000263702 0.000062437 5 1 0.000904742 0.000080349 -0.000239122 6 1 0.000160302 -0.000232013 -0.000027951 7 1 0.000149557 -0.000197173 0.000233193 8 1 -0.000076405 0.000251379 0.000308922 9 6 -0.007788976 -0.000835566 -0.000513786 10 6 -0.002384372 -0.000354263 -0.000365101 11 6 0.000920266 0.001551006 -0.000969099 12 1 -0.000961409 -0.000263660 -0.000062413 13 1 -0.000904322 0.000080479 0.000238427 14 1 -0.000160272 -0.000231980 0.000027924 15 1 -0.000149546 -0.000197150 -0.000233206 16 1 0.000076417 0.000251380 -0.000308933 ------------------------------------------------------------------- Cartesian Forces: Max 0.007788976 RMS 0.001755972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065766 Magnitude of corrector gradient = 0.0123649671 Magnitude of analytic gradient = 0.0121657321 Magnitude of difference = 0.0021669415 Angle between gradients (degrees)= 10.0930 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31180 NET REACTION COORDINATE UP TO THIS POINT = 5.65190 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472276 1.182683 0.325084 2 6 0 1.467007 0.018162 -0.287805 3 6 0 0.744917 -1.198606 0.236156 4 1 0 1.938125 2.049349 -0.105129 5 1 0 1.007906 1.321257 1.280874 6 1 0 1.931534 -0.081175 -1.253517 7 1 0 1.226273 -2.104741 -0.117415 8 1 0 0.769511 -1.212843 1.320071 9 6 0 -1.472226 1.182745 -0.325084 10 6 0 -1.467006 0.018224 0.287805 11 6 0 -0.744967 -1.198575 -0.236156 12 1 0 -1.938040 2.049430 0.105128 13 1 0 -1.007845 1.321300 -1.280872 14 1 0 -1.931539 -0.081094 1.253516 15 1 0 -1.226361 -2.104690 0.117415 16 1 0 -0.769563 -1.212812 -1.320070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315967 0.000000 3 C 2.491485 1.508799 0.000000 4 H 1.073875 2.093094 3.476986 0.000000 5 H 1.071624 2.090355 2.740495 1.821107 0.000000 6 H 2.073701 1.076221 2.208130 2.420324 3.040237 7 H 3.326181 2.143293 1.085263 4.214659 3.706799 8 H 2.687456 2.141760 1.084287 3.746832 2.545591 9 C 3.015429 3.161761 3.301749 3.525603 2.957929 10 C 3.161762 2.989943 2.525064 3.984318 2.968042 11 C 3.301749 2.525064 1.562957 4.214874 3.423960 12 H 3.525604 3.984318 4.214874 3.881863 3.254414 13 H 2.957924 2.968037 3.423956 3.254408 3.259724 14 H 3.747676 3.733046 3.073641 4.621580 3.256943 15 H 4.258238 3.453250 2.172792 5.226809 4.252376 16 H 3.670255 2.753745 2.171564 4.410141 4.042996 6 7 8 9 10 6 H 0.000000 7 H 2.425477 0.000000 8 H 3.042092 1.752278 0.000000 9 C 3.747675 4.258238 3.670254 0.000000 10 C 3.733046 3.453250 2.753745 1.315967 0.000000 11 C 3.073640 2.172792 2.171564 2.491485 1.508799 12 H 4.621580 5.226810 4.410141 1.073876 2.093094 13 H 3.256937 4.252373 4.042992 1.071625 2.090355 14 H 4.605274 3.993291 2.929328 2.073700 1.076221 15 H 3.993291 2.463851 2.495051 3.326181 2.143293 16 H 2.929327 2.495051 3.055993 2.687457 2.141760 11 12 13 14 15 11 C 0.000000 12 H 3.476987 0.000000 13 H 2.740494 1.821108 0.000000 14 H 2.208130 2.420324 3.040237 0.000000 15 H 1.085263 4.214659 3.706799 2.425477 0.000000 16 H 1.084287 3.746832 2.545592 3.042091 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): 4.6936207 3.2763064 2.1927313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2452576251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684105504 A.U. after 10 cycles Convg = 0.6172D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007319285 -0.000291169 -0.000088297 2 6 0.001580264 -0.001246117 0.000076102 3 6 0.001751247 0.001236759 0.001640943 4 1 0.000941317 -0.000236761 0.000018075 5 1 0.000286269 0.000099867 0.000493628 6 1 0.000006111 -0.000144745 0.000033921 7 1 -0.000504456 0.000322179 0.000340626 8 1 -0.000407487 0.000259749 -0.000130671 9 6 -0.007318707 -0.000290534 0.000087528 10 6 -0.001580401 -0.001246253 -0.000075816 11 6 -0.001751177 0.001236872 -0.001640875 12 1 -0.000941281 -0.000236778 -0.000018092 13 1 -0.000286773 0.000099875 -0.000493129 14 1 -0.000006196 -0.000144853 -0.000033954 15 1 0.000504468 0.000322175 -0.000340637 16 1 0.000407516 0.000259734 0.000130648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007319285 RMS 0.001671205 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472275 1.182856 0.325234 2 6 0 1.466725 0.017687 -0.287799 3 6 0 0.747730 -1.198276 0.236866 4 1 0 1.939435 2.049258 -0.104461 5 1 0 1.006117 1.320811 1.281639 6 1 0 1.930537 -0.080946 -1.253737 7 1 0 1.223835 -2.104898 -0.118031 8 1 0 0.768332 -1.212734 1.319946 9 6 0 -1.472225 1.182918 -0.325234 10 6 0 -1.466725 0.017748 0.287799 11 6 0 -0.747780 -1.198245 -0.236866 12 1 0 -1.939349 2.049339 0.104460 13 1 0 -1.006060 1.320854 -1.281638 14 1 0 -1.930542 -0.080865 1.253737 15 1 0 -1.223924 -2.104847 0.118031 16 1 0 -0.768383 -1.212702 -1.319946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316609 0.000000 3 C 2.490495 1.506915 0.000000 4 H 1.074023 2.093883 3.476081 0.000000 5 H 1.072868 2.091275 2.739364 1.822907 0.000000 6 H 2.073729 1.076051 2.206663 2.420472 3.040988 7 H 3.326791 2.143171 1.083786 4.215362 3.707015 8 H 2.687721 2.141619 1.083372 3.747133 2.544968 9 C 3.015491 3.161739 3.303671 3.526855 2.956896 10 C 3.161740 2.989389 2.526879 3.985326 2.966587 11 C 3.303671 2.526879 1.568749 4.217218 3.424567 12 H 3.526856 3.985326 4.217218 3.884406 3.254578 13 H 2.956894 2.966585 3.424566 3.254575 3.258719 14 H 3.746769 3.731953 3.075024 4.621563 3.254143 15 H 4.256925 3.451006 2.173341 5.226177 4.249965 16 H 3.669587 2.752253 2.173125 4.410223 4.041756 6 7 8 9 10 6 H 0.000000 7 H 2.426034 0.000000 8 H 3.042288 1.752489 0.000000 9 C 3.746767 4.256925 3.669586 0.000000 10 C 3.731952 3.451006 2.752252 1.316610 0.000000 11 C 3.075023 2.173341 2.173125 2.490495 1.506916 12 H 4.621562 5.226177 4.410222 1.074023 2.093883 13 H 3.254139 4.249964 4.041754 1.072867 2.091274 14 H 4.603842 3.991059 2.927359 2.073729 1.076051 15 H 3.991059 2.459115 2.491896 3.326791 2.143171 16 H 2.927358 2.491896 3.054590 2.687721 2.141619 11 12 13 14 15 11 C 0.000000 12 H 3.476081 0.000000 13 H 2.739364 1.822906 0.000000 14 H 2.206663 2.420472 3.040988 0.000000 15 H 1.083786 4.215362 3.707016 2.426034 0.000000 16 H 1.083372 3.747133 2.544969 3.042287 1.752489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936049 3.2747114 2.1922475 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2151306619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684110930 A.U. after 9 cycles Convg = 0.5985D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006849596 -0.000871527 0.000346917 2 6 0.002201670 -0.000139781 0.000439928 3 6 -0.001713557 0.001516909 0.000767239 4 1 0.000715762 -0.000301871 0.000051481 5 1 0.000863978 0.000077292 -0.000284262 6 1 0.000124375 -0.000203782 -0.000055721 7 1 0.000300958 -0.000313070 0.000202907 8 1 -0.000027311 0.000235644 0.000401701 9 6 -0.006849782 -0.000871445 -0.000346383 10 6 -0.002201696 -0.000139556 -0.000440029 11 6 0.001713639 0.001516803 -0.000767215 12 1 -0.000715794 -0.000301808 -0.000051451 13 1 -0.000863805 0.000077362 0.000283812 14 1 -0.000124382 -0.000203760 0.000055695 15 1 -0.000300984 -0.000313051 -0.000202921 16 1 0.000027332 0.000235642 -0.000401698 ------------------------------------------------------------------- Cartesian Forces: Max 0.006849782 RMS 0.001589429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000183526 Magnitude of corrector gradient = 0.0110896993 Magnitude of analytic gradient = 0.0110118894 Magnitude of difference = 0.0037983716 Angle between gradients (degrees)= 19.7879 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472179 1.182600 0.324993 2 6 0 1.466872 0.018027 -0.287757 3 6 0 0.745758 -1.198369 0.236500 4 1 0 1.938031 2.049019 -0.105236 5 1 0 1.007984 1.320992 1.281102 6 1 0 1.930501 -0.081083 -1.253850 7 1 0 1.225833 -2.104931 -0.117100 8 1 0 0.769061 -1.212423 1.320376 9 6 0 -1.472129 1.182662 -0.324992 10 6 0 -1.466872 0.018088 0.287756 11 6 0 -0.745808 -1.198338 -0.236500 12 1 0 -1.937946 2.049100 0.105236 13 1 0 -1.007927 1.321035 -1.281101 14 1 0 -1.930506 -0.081002 1.253849 15 1 0 -1.225921 -2.104880 0.117100 16 1 0 -0.769112 -1.212391 -1.320376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315949 0.000000 3 C 2.490890 1.508135 0.000000 4 H 1.073684 2.092901 3.476181 0.000000 5 H 1.071809 2.090362 2.739916 1.821248 0.000000 6 H 2.073571 1.076155 2.207508 2.420063 3.040202 7 H 3.326258 2.143402 1.085062 4.214578 3.706666 8 H 2.687247 2.141737 1.084218 3.746447 2.544960 9 C 3.015200 3.161565 3.302060 3.525346 2.957978 10 C 3.161565 2.989661 2.525495 3.984030 2.968031 11 C 3.302061 2.525495 1.564767 4.214920 3.424314 12 H 3.525346 3.984029 4.214920 3.881687 3.254429 13 H 2.957976 2.968029 3.424313 3.254426 3.260181 14 H 3.746696 3.732096 3.073418 4.620572 3.255927 15 H 4.257991 3.452793 2.173369 5.226366 4.252274 16 H 3.669688 2.753155 2.172301 4.409307 4.042746 6 7 8 9 10 6 H 0.000000 7 H 2.425844 0.000000 8 H 3.042288 1.752583 0.000000 9 C 3.746694 4.257990 3.669687 0.000000 10 C 3.732095 3.452793 2.753155 1.315948 0.000000 11 C 3.073417 2.173369 2.172301 2.490890 1.508135 12 H 4.620571 5.226366 4.409307 1.073684 2.092901 13 H 3.255923 4.252272 4.042744 1.071809 2.090362 14 H 4.603904 3.992276 2.927833 2.073571 1.076155 15 H 3.992275 2.462914 2.494856 3.326258 2.143402 16 H 2.927832 2.494856 3.056068 2.687248 2.141737 11 12 13 14 15 11 C 0.000000 12 H 3.476181 0.000000 13 H 2.739915 1.821248 0.000000 14 H 2.207508 2.420063 3.040202 0.000000 15 H 1.085062 4.214578 3.706667 2.425844 0.000000 16 H 1.084218 3.746448 2.544961 3.042288 1.752583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6943945 3.2761380 2.1929262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2494921862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684111622 A.U. after 9 cycles Convg = 0.2907D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007226435 -0.000362652 0.000115500 2 6 0.001703962 -0.001126913 0.000027911 3 6 0.000757310 0.001128568 0.001491411 4 1 0.000948619 -0.000104231 -0.000041368 5 1 0.000377662 0.000103070 0.000382916 6 1 0.000067087 -0.000159407 0.000002939 7 1 -0.000357704 0.000270802 0.000336227 8 1 -0.000315504 0.000250534 -0.000110047 9 6 -0.007226377 -0.000362262 -0.000115519 10 6 -0.001704029 -0.001126920 -0.000027878 11 6 -0.000757282 0.001128598 -0.001491370 12 1 -0.000948624 -0.000104189 0.000041377 13 1 -0.000377712 0.000103079 -0.000382947 14 1 -0.000067107 -0.000159412 -0.000002945 15 1 0.000357744 0.000270810 -0.000336235 16 1 0.000315519 0.000250526 0.000110029 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226435 RMS 0.001611708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104968 Magnitude of corrector gradient = 0.0108880752 Magnitude of analytic gradient = 0.0111662419 Magnitude of difference = 0.0028922390 Angle between gradients (degrees)= 15.0021 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472272 1.182807 0.325136 2 6 0 1.466654 0.017720 -0.287802 3 6 0 0.746935 -1.198278 0.236753 4 1 0 1.938753 2.049282 -0.104890 5 1 0 1.006479 1.320895 1.281550 6 1 0 1.930259 -0.080923 -1.253892 7 1 0 1.224198 -2.104861 -0.117730 8 1 0 0.768254 -1.212662 1.320062 9 6 0 -1.472222 1.182869 -0.325136 10 6 0 -1.466654 0.017781 0.287802 11 6 0 -0.746985 -1.198246 -0.236753 12 1 0 -1.938667 2.049363 0.104889 13 1 0 -1.006421 1.320937 -1.281549 14 1 0 -1.930264 -0.080843 1.253891 15 1 0 -1.224286 -2.104810 0.117731 16 1 0 -0.768305 -1.212630 -1.320062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316492 0.000000 3 C 2.490681 1.507251 0.000000 4 H 1.073921 2.093700 3.476175 0.000000 5 H 1.072735 2.091146 2.739561 1.822608 0.000000 6 H 2.073667 1.076099 2.206979 2.420341 3.040876 7 H 3.326625 2.143142 1.084127 4.215170 3.706911 8 H 2.687711 2.141688 1.083614 3.747110 2.545024 9 C 3.015444 3.161639 3.303064 3.526178 2.957102 10 C 3.161639 2.989250 2.526139 3.984720 2.966821 11 C 3.303065 2.526139 1.567165 4.216280 3.424318 12 H 3.526179 3.984720 4.216280 3.883091 3.254087 13 H 2.957099 2.966818 3.424316 3.254084 3.259025 14 H 3.746551 3.731699 3.074186 4.620931 3.254242 15 H 4.257096 3.451195 2.172942 5.225979 4.250440 16 H 3.669466 2.752156 2.172517 4.409635 4.041904 6 7 8 9 10 6 H 0.000000 7 H 2.426048 0.000000 8 H 3.042421 1.752469 0.000000 9 C 3.746550 4.257096 3.669465 0.000000 10 C 3.731699 3.451195 2.752156 1.316492 0.000000 11 C 3.074185 2.172942 2.172517 2.490681 1.507251 12 H 4.620930 5.225979 4.409634 1.073921 2.093700 13 H 3.254238 4.250439 4.041902 1.072735 2.091146 14 H 4.603543 3.991068 2.927010 2.073667 1.076099 15 H 3.991067 2.459779 2.492336 3.326625 2.143142 16 H 2.927009 2.492337 3.054711 2.687712 2.141688 11 12 13 14 15 11 C 0.000000 12 H 3.476175 0.000000 13 H 2.739561 1.822608 0.000000 14 H 2.206979 2.420341 3.040876 0.000000 15 H 1.084127 4.215170 3.706911 2.426048 0.000000 16 H 1.083614 3.747111 2.545024 3.042421 1.752469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937723 3.2755609 2.1926435 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2313831810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684113558 A.U. after 8 cycles Convg = 0.7264D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006850889 -0.000804896 0.000343815 2 6 0.002084221 -0.000294084 0.000349991 3 6 -0.000847862 0.001401315 0.001025921 4 1 0.000800580 -0.000251346 0.000034466 5 1 0.000798599 0.000075676 -0.000198554 6 1 0.000104885 -0.000210611 -0.000026334 7 1 0.000129251 -0.000165237 0.000241714 8 1 -0.000092436 0.000248981 0.000259631 9 6 -0.006850773 -0.000804574 -0.000343929 10 6 -0.002084256 -0.000293998 -0.000349975 11 6 0.000847967 0.001401298 -0.001025930 12 1 -0.000800574 -0.000251324 -0.000034468 13 1 -0.000798733 0.000075705 0.000198640 14 1 -0.000104925 -0.000210627 0.000026339 15 1 -0.000129290 -0.000165253 -0.000241712 16 1 0.000092457 0.000248974 -0.000259615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006850889 RMS 0.001550170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049451 Magnitude of corrector gradient = 0.0109078138 Magnitude of analytic gradient = 0.0107398911 Magnitude of difference = 0.0019375195 Angle between gradients (degrees)= 10.2315 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31309 NET REACTION COORDINATE UP TO THIS POINT = 5.96499 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499660 1.180136 0.325711 2 6 0 1.474629 0.015729 -0.287056 3 6 0 0.743083 -1.193518 0.241036 4 1 0 1.977845 2.039306 -0.105763 5 1 0 1.038523 1.325773 1.282641 6 1 0 1.935091 -0.090641 -1.254027 7 1 0 1.223088 -2.103968 -0.102989 8 1 0 0.760175 -1.199999 1.325078 9 6 0 -1.499610 1.180199 -0.325711 10 6 0 -1.474629 0.015790 0.287056 11 6 0 -0.743133 -1.193487 -0.241036 12 1 0 -1.977759 2.039389 0.105763 13 1 0 -1.038469 1.325818 -1.282640 14 1 0 -1.935097 -0.090561 1.254027 15 1 0 -1.223176 -2.103917 0.102989 16 1 0 -0.760225 -1.199967 -1.325078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316038 0.000000 3 C 2.492752 1.508748 0.000000 4 H 1.073780 2.093074 3.477939 0.000000 5 H 1.072181 2.090540 2.742090 1.821845 0.000000 6 H 2.073656 1.076277 2.207359 2.420127 3.040519 7 H 3.323495 2.142491 1.085209 4.211459 3.703669 8 H 2.685259 2.141825 1.084196 3.744745 2.541417 9 C 3.069197 3.194305 3.314424 3.588751 3.008340 10 C 3.194306 3.004618 2.526418 4.021007 3.003861 11 C 3.314424 2.526418 1.562443 4.227643 3.441302 12 H 3.588751 4.021006 4.227643 3.961255 3.315456 13 H 3.008341 3.003862 3.441303 3.315458 3.300692 14 H 3.778094 3.743323 3.068437 4.657948 3.293819 15 H 4.271820 3.452997 2.171188 5.239886 4.274300 16 H 3.673837 2.747723 2.170873 4.413236 4.051550 6 7 8 9 10 6 H 0.000000 7 H 2.425968 0.000000 8 H 3.043499 1.752377 0.000000 9 C 3.778092 4.271820 3.673837 0.000000 10 C 3.743322 3.452997 2.747723 1.316038 0.000000 11 C 3.068437 2.171187 2.170873 2.492752 1.508748 12 H 4.657945 5.239886 4.413235 1.073780 2.093074 13 H 3.293818 4.274301 4.051551 1.072179 2.090539 14 H 4.611799 3.983645 2.915543 2.073657 1.076277 15 H 3.983645 2.454920 2.498850 3.323495 2.142491 16 H 2.915542 2.498849 3.055314 2.685259 2.141825 11 12 13 14 15 11 C 0.000000 12 H 3.477938 0.000000 13 H 2.742090 1.821843 0.000000 14 H 2.207359 2.420127 3.040518 0.000000 15 H 1.085209 4.211459 3.703669 2.425967 0.000000 16 H 1.084196 3.744745 2.541419 3.043498 1.752377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154995 3.2151025 2.1709705 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7752882312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685139715 A.U. after 10 cycles Convg = 0.5493D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006253805 -0.000410985 -0.000018768 2 6 0.001392914 -0.000995075 0.000159244 3 6 0.001279229 0.001136450 0.001510519 4 1 0.000806789 -0.000187344 -0.000027883 5 1 0.000397591 0.000062201 0.000281610 6 1 -0.000002780 -0.000133604 0.000038172 7 1 -0.000334456 0.000284625 0.000355527 8 1 -0.000286081 0.000243508 -0.000061115 9 6 -0.006254692 -0.000411224 0.000020344 10 6 -0.001392913 -0.000994781 -0.000159555 11 6 -0.001279316 0.001136409 -0.001510459 12 1 -0.000806878 -0.000187209 0.000027963 13 1 -0.000396744 0.000062312 -0.000282947 14 1 0.000002860 -0.000133481 -0.000038166 15 1 0.000334588 0.000284686 -0.000355551 16 1 0.000286083 0.000243511 0.000061064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254692 RMS 0.001426852 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499642 1.180236 0.325820 2 6 0 1.474412 0.015403 -0.287019 3 6 0 0.745414 -1.193276 0.241669 4 1 0 1.978624 2.039231 -0.105436 5 1 0 1.037676 1.325301 1.283181 6 1 0 1.934306 -0.090416 -1.254156 7 1 0 1.221971 -2.103955 -0.103187 8 1 0 0.759816 -1.199887 1.325143 9 6 0 -1.499593 1.180298 -0.325820 10 6 0 -1.474412 0.015465 0.287019 11 6 0 -0.745464 -1.193245 -0.241669 12 1 0 -1.978540 2.039313 0.105435 13 1 0 -1.037616 1.325345 -1.283180 14 1 0 -1.934311 -0.090335 1.254155 15 1 0 -1.222059 -2.103904 0.103187 16 1 0 -0.759866 -1.199856 -1.325143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316451 0.000000 3 C 2.491886 1.507268 0.000000 4 H 1.073908 2.093580 3.477123 0.000000 5 H 1.072845 2.090956 2.741057 1.823002 0.000000 6 H 2.073599 1.076129 2.206186 2.420107 3.040769 7 H 3.323711 2.142242 1.084144 4.211712 3.703481 8 H 2.685326 2.141646 1.083589 3.744854 2.540776 9 C 3.069209 3.194244 3.316015 3.589474 3.007930 10 C 3.194244 3.004178 2.527991 4.021580 3.003098 11 C 3.316015 2.527991 1.567270 4.229434 3.442068 12 H 3.589475 4.021581 4.229434 3.962778 3.315789 13 H 3.007926 3.003093 3.442065 3.315783 3.300462 14 H 3.777326 3.742432 3.069614 4.657746 3.292047 15 H 4.271158 3.451765 2.172411 5.239605 4.272965 16 H 3.673675 2.747100 2.172743 4.413468 4.051040 6 7 8 9 10 6 H 0.000000 7 H 2.426209 0.000000 8 H 3.043540 1.752442 0.000000 9 C 3.777324 4.271158 3.673675 0.000000 10 C 3.742431 3.451766 2.747100 1.316450 0.000000 11 C 3.069613 2.172412 2.172743 2.491886 1.507268 12 H 4.657745 5.239605 4.413468 1.073908 2.093580 13 H 3.292042 4.272963 4.051038 1.072846 2.090957 14 H 4.610620 3.982356 2.914527 2.073598 1.076129 15 H 3.982355 2.452728 2.497649 3.323711 2.142242 16 H 2.914525 2.497649 3.055069 2.685326 2.141645 11 12 13 14 15 11 C 0.000000 12 H 3.477124 0.000000 13 H 2.741056 1.823003 0.000000 14 H 2.206186 2.420106 3.040770 0.000000 15 H 1.084144 4.211712 3.703482 2.426209 0.000000 16 H 1.083589 3.744854 2.540776 3.043540 1.752441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156140 3.2136940 2.1705348 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7494342849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685142315 A.U. after 9 cycles Convg = 0.4005D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006007868 -0.000778811 0.000168945 2 6 0.001872445 -0.000212315 0.000383627 3 6 -0.001445405 0.001285112 0.000822531 4 1 0.000636226 -0.000239603 0.000007556 5 1 0.000720695 0.000074892 -0.000129612 6 1 0.000076794 -0.000177925 -0.000050215 7 1 0.000189476 -0.000188645 0.000235861 8 1 -0.000070181 0.000237143 0.000283879 9 6 -0.006007123 -0.000778071 -0.000170184 10 6 -0.001872488 -0.000212477 -0.000383445 11 6 0.001445584 0.001285130 -0.000822581 12 1 -0.000636167 -0.000239648 -0.000007626 13 1 -0.000721452 0.000074799 0.000130695 14 1 -0.000076897 -0.000178010 0.000050252 15 1 -0.000189576 -0.000188700 -0.000235839 16 1 0.000070200 0.000237127 -0.000283843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007868 RMS 0.001386758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102931 Magnitude of corrector gradient = 0.0096328284 Magnitude of analytic gradient = 0.0096077421 Magnitude of difference = 0.0028772487 Angle between gradients (degrees)= 17.2000 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499561 1.180041 0.325648 2 6 0 1.474500 0.015652 -0.286985 3 6 0 0.743688 -1.193352 0.241319 4 1 0 1.977620 2.039069 -0.106008 5 1 0 1.038905 1.325491 1.282848 6 1 0 1.934186 -0.090497 -1.254264 7 1 0 1.223142 -2.103952 -0.102510 8 1 0 0.760101 -1.199596 1.325339 9 6 0 -1.499512 1.180104 -0.325648 10 6 0 -1.474500 0.015713 0.286985 11 6 0 -0.743738 -1.193320 -0.241319 12 1 0 -1.977534 2.039152 0.106008 13 1 0 -1.038851 1.325535 -1.282847 14 1 0 -1.934191 -0.090416 1.254263 15 1 0 -1.223231 -2.103901 0.102510 16 1 0 -0.760151 -1.199564 -1.325338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315960 0.000000 3 C 2.492278 1.508271 0.000000 4 H 1.073684 2.092869 3.477322 0.000000 5 H 1.072190 2.090406 2.741624 1.821895 0.000000 6 H 2.073472 1.076200 2.206886 2.419800 3.040310 7 H 3.323302 2.142412 1.085029 4.211161 3.703274 8 H 2.684931 2.141677 1.084161 3.744337 2.540787 9 C 3.068978 3.194087 3.314617 3.588385 3.008647 10 C 3.194087 3.004337 2.526713 4.020640 3.004074 11 C 3.314617 2.526713 1.563769 4.227581 3.441702 12 H 3.588385 4.020639 4.227581 3.960833 3.315595 13 H 3.008648 3.004076 3.441703 3.315597 3.301494 14 H 3.777174 3.742442 3.068152 4.656964 3.293161 15 H 4.271728 3.452819 2.171897 5.239573 4.274481 16 H 3.673497 2.747470 2.171632 4.412585 4.051561 6 7 8 9 10 6 H 0.000000 7 H 2.426133 0.000000 8 H 3.043505 1.752432 0.000000 9 C 3.777172 4.271728 3.673497 0.000000 10 C 3.742441 3.452819 2.747471 1.315960 0.000000 11 C 3.068151 2.171897 2.171632 2.492278 1.508271 12 H 4.656962 5.239573 4.412585 1.073684 2.092869 13 H 3.293161 4.274481 4.051561 1.072188 2.090406 14 H 4.610537 3.982953 2.914540 2.073473 1.076200 15 H 3.982953 2.454949 2.499337 3.323302 2.142412 16 H 2.914539 2.499336 3.055692 2.684931 2.141677 11 12 13 14 15 11 C 0.000000 12 H 3.477322 0.000000 13 H 2.741624 1.821893 0.000000 14 H 2.206886 2.419800 3.040309 0.000000 15 H 1.085029 4.211161 3.703274 2.426132 0.000000 16 H 1.084161 3.744337 2.540788 3.043505 1.752432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7162333 3.2150401 2.1711704 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7815342034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685142560 A.U. after 9 cycles Convg = 0.3942D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006258732 -0.000380965 0.000073037 2 6 0.001454999 -0.000961867 0.000083942 3 6 0.000594738 0.001074139 0.001421160 4 1 0.000803920 -0.000112117 -0.000050471 5 1 0.000409839 0.000082287 0.000279218 6 1 0.000046039 -0.000148546 -0.000007353 7 1 -0.000261515 0.000209866 0.000321652 8 1 -0.000266101 0.000236999 -0.000051157 9 6 -0.006259545 -0.000381214 -0.000071653 10 6 -0.001455009 -0.000961557 -0.000084193 11 6 -0.000594808 0.001074085 -0.001421124 12 1 -0.000804000 -0.000111990 0.000050551 13 1 -0.000409060 0.000082408 -0.000280400 14 1 -0.000045948 -0.000148435 0.000007338 15 1 0.000261616 0.000209909 -0.000321669 16 1 0.000266103 0.000237000 0.000051123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259545 RMS 0.001402190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064410 Magnitude of corrector gradient = 0.0095039164 Magnitude of analytic gradient = 0.0097146607 Magnitude of difference = 0.0023077191 Angle between gradients (degrees)= 13.7361 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499630 1.180210 0.325772 2 6 0 1.474307 0.015404 -0.287019 3 6 0 0.744792 -1.193272 0.241571 4 1 0 1.978227 2.039260 -0.105711 5 1 0 1.037918 1.325366 1.283224 6 1 0 1.934015 -0.090379 -1.254289 7 1 0 1.222052 -2.103898 -0.102965 8 1 0 0.759596 -1.199800 1.325157 9 6 0 -1.499581 1.180273 -0.325772 10 6 0 -1.474306 0.015466 0.287019 11 6 0 -0.744842 -1.193241 -0.241571 12 1 0 -1.978142 2.039343 0.105711 13 1 0 -1.037858 1.325410 -1.283224 14 1 0 -1.934020 -0.090298 1.254289 15 1 0 -1.222141 -2.103847 0.102966 16 1 0 -0.759647 -1.199769 -1.325157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316407 0.000000 3 C 2.492046 1.507481 0.000000 4 H 1.073871 2.093514 3.477245 0.000000 5 H 1.072830 2.090956 2.741259 1.822901 0.000000 6 H 2.073567 1.076166 2.206405 2.420031 3.040773 7 H 3.323587 2.142183 1.084307 4.211599 3.703414 8 H 2.685307 2.141645 1.083707 3.744857 2.540804 9 C 3.069165 3.194124 3.315540 3.589071 3.008126 10 C 3.194124 3.003970 2.527352 4.021190 3.003254 11 C 3.315540 2.527352 1.566025 4.228786 3.441891 12 H 3.589072 4.021190 4.228786 3.962015 3.315558 13 H 3.008122 3.003250 3.441889 3.315553 3.300834 14 H 3.777074 3.742124 3.068906 4.657284 3.292014 15 H 4.271149 3.451686 2.171907 5.239392 4.273216 16 H 3.673445 2.746802 2.172099 4.412970 4.051073 6 7 8 9 10 6 H 0.000000 7 H 2.426251 0.000000 8 H 3.043620 1.752368 0.000000 9 C 3.777073 4.271149 3.673444 0.000000 10 C 3.742124 3.451687 2.746802 1.316407 0.000000 11 C 3.068905 2.171907 2.172099 2.492046 1.507481 12 H 4.657284 5.239393 4.412970 1.073871 2.093514 13 H 3.292009 4.273214 4.051071 1.072831 2.090957 14 H 4.610278 3.982150 2.914033 2.073567 1.076166 15 H 3.982149 2.452853 2.497665 3.323587 2.142183 16 H 2.914032 2.497666 3.054876 2.685307 2.141645 11 12 13 14 15 11 C 0.000000 12 H 3.477245 0.000000 13 H 2.741259 1.822903 0.000000 14 H 2.206405 2.420030 3.040773 0.000000 15 H 1.084307 4.211599 3.703415 2.426251 0.000000 16 H 1.083707 3.744857 2.540804 3.043619 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): 4.7157188 3.2144337 2.1708865 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7636135248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685143619 A.U. after 8 cycles Convg = 0.6413D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006000191 -0.000755738 0.000189422 2 6 0.001801422 -0.000264215 0.000335151 3 6 -0.000825601 0.001245211 0.001019247 4 1 0.000678933 -0.000225329 0.000005638 5 1 0.000701294 0.000068727 -0.000122556 6 1 0.000064365 -0.000185614 -0.000026483 7 1 0.000105596 -0.000125777 0.000249546 8 1 -0.000098782 0.000242570 0.000221971 9 6 -0.005999555 -0.000755069 -0.000190522 10 6 -0.001801447 -0.000264340 -0.000334999 11 6 0.000825749 0.001245240 -0.001019295 12 1 -0.000678886 -0.000225359 -0.000005698 13 1 -0.000701948 0.000068644 0.000123525 14 1 -0.000064456 -0.000185686 0.000026521 15 1 -0.000105673 -0.000125820 -0.000249528 16 1 0.000098799 0.000242555 -0.000221940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000191 RMS 0.001362810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034183 Magnitude of corrector gradient = 0.0095433622 Magnitude of analytic gradient = 0.0094418238 Magnitude of difference = 0.0016521592 Angle between gradients (degrees)= 9.9660 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31352 NET REACTION COORDINATE UP TO THIS POINT = 6.27851 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526838 1.177387 0.326099 2 6 0 1.482021 0.013250 -0.286137 3 6 0 0.740886 -1.188248 0.246410 4 1 0 2.016395 2.029030 -0.107526 5 1 0 1.070473 1.330154 1.284555 6 1 0 1.937439 -0.100196 -1.254757 7 1 0 1.220419 -2.102957 -0.086923 8 1 0 0.750453 -1.186145 1.330604 9 6 0 -1.526788 1.177451 -0.326100 10 6 0 -1.482020 0.013313 0.286138 11 6 0 -0.740936 -1.188217 -0.246410 12 1 0 -2.016308 2.029114 0.107527 13 1 0 -1.070426 1.330199 -1.284555 14 1 0 -1.937443 -0.100116 1.254758 15 1 0 -1.220508 -2.102906 0.086922 16 1 0 -0.750502 -1.186113 -1.330604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316076 0.000000 3 C 2.494053 1.508803 0.000000 4 H 1.073775 2.093042 3.478947 0.000000 5 H 1.072494 2.090617 2.743851 1.822385 0.000000 6 H 2.073625 1.076337 2.206603 2.419912 3.040664 7 H 3.320412 2.141601 1.085245 4.208006 3.699958 8 H 2.682925 2.141867 1.084239 3.742750 2.536985 9 C 3.122498 3.226436 3.326657 3.650631 3.059950 10 C 3.226436 3.018781 2.527180 4.056722 3.040745 11 C 3.326656 2.527180 1.561623 4.239438 3.459371 12 H 3.650629 4.056720 4.239437 4.038433 3.376708 13 H 3.059957 3.040752 3.459375 3.376718 3.344215 14 H 3.807317 3.752325 3.061738 4.692751 3.330784 15 H 4.285491 3.452674 2.170047 5.252451 4.297536 16 H 3.676557 2.741084 2.170533 4.414610 4.060370 6 7 8 9 10 6 H 0.000000 7 H 2.426727 0.000000 8 H 3.045047 1.752369 0.000000 9 C 3.807316 4.285491 3.676558 0.000000 10 C 3.752325 3.452673 2.741084 1.316077 0.000000 11 C 3.061739 2.170046 2.170534 2.494053 1.508803 12 H 4.692750 5.252450 4.414609 1.073775 2.093041 13 H 3.330791 4.297540 4.060375 1.072490 2.090616 14 H 4.616533 3.972855 2.899999 2.073626 1.076337 15 H 3.972856 2.447110 2.504373 3.320412 2.141601 16 H 2.900000 2.504372 3.055306 2.682924 2.141867 11 12 13 14 15 11 C 0.000000 12 H 3.478946 0.000000 13 H 2.743852 1.822380 0.000000 14 H 2.206603 2.419913 3.040663 0.000000 15 H 1.085245 4.208006 3.699957 2.426726 0.000000 16 H 1.084239 3.742749 2.536986 3.045047 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386214 3.1561483 2.1499374 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3275804480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686046278 A.U. after 10 cycles Convg = 0.4679D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005420715 -0.000454838 -0.000081923 2 6 0.001173492 -0.000809784 0.000219681 3 6 0.001137786 0.001033679 0.001451865 4 1 0.000672247 -0.000187617 -0.000036492 5 1 0.000414201 0.000038386 0.000214527 6 1 -0.000015454 -0.000114925 0.000041849 7 1 -0.000262040 0.000269679 0.000346013 8 1 -0.000252915 0.000225224 -0.000077484 9 6 -0.005422353 -0.000455966 0.000084900 10 6 -0.001173406 -0.000808942 -0.000220490 11 6 -0.001137920 0.001033506 -0.001451913 12 1 -0.000672489 -0.000187325 0.000036666 13 1 -0.000412596 0.000038555 -0.000216811 14 1 0.000015623 -0.000114633 -0.000041832 15 1 0.000262194 0.000269778 -0.000346040 16 1 0.000252915 0.000225221 0.000077484 ------------------------------------------------------------------- Cartesian Forces: Max 0.005422353 RMS 0.001246050 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526805 1.177438 0.326170 2 6 0 1.481850 0.013008 -0.286056 3 6 0 0.743116 -1.188039 0.247027 4 1 0 2.016850 2.028921 -0.107353 5 1 0 1.070080 1.329649 1.285032 6 1 0 1.936848 -0.099960 -1.254784 7 1 0 1.219887 -2.102868 -0.086983 8 1 0 0.750208 -1.186069 1.330665 9 6 0 -1.526755 1.177501 -0.326170 10 6 0 -1.481850 0.013071 0.286056 11 6 0 -0.743166 -1.188008 -0.247027 12 1 0 -2.016766 2.029006 0.107353 13 1 0 -1.070019 1.329694 -1.285033 14 1 0 -1.936852 -0.099878 1.254784 15 1 0 -1.219976 -2.102817 0.086983 16 1 0 -0.750258 -1.186037 -1.330665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316335 0.000000 3 C 2.493173 1.507455 0.000000 4 H 1.073830 2.093338 3.478047 0.000000 5 H 1.072932 2.090793 2.742829 1.823209 0.000000 6 H 2.073474 1.076206 2.205527 2.419738 3.040680 7 H 3.320436 2.141305 1.084336 4.207997 3.699600 8 H 2.682960 2.141699 1.083663 3.742784 2.536382 9 C 3.122463 3.226354 3.328161 3.651018 3.059849 10 C 3.226355 3.018416 2.528767 4.057009 3.040342 11 C 3.328161 2.528767 1.566245 4.240970 3.460298 12 H 3.651019 4.057010 4.240971 4.039326 3.377077 13 H 3.059845 3.040338 3.460296 3.377072 3.344437 14 H 3.806676 3.751594 3.062989 4.692437 3.329580 15 H 4.285100 3.451918 2.171672 5.252243 4.296684 16 H 3.676429 2.740662 2.172391 4.414673 4.060072 6 7 8 9 10 6 H 0.000000 7 H 2.426816 0.000000 8 H 3.045045 1.752383 0.000000 9 C 3.806676 4.285100 3.676429 0.000000 10 C 3.751594 3.451918 2.740662 1.316334 0.000000 11 C 3.062989 2.171673 2.172391 2.493173 1.507455 12 H 4.692438 5.252244 4.414674 1.073830 2.093338 13 H 3.329576 4.296682 4.060070 1.072935 2.090794 14 H 4.615570 3.972067 2.899287 2.073473 1.076206 15 H 3.972066 2.446057 2.503757 3.320436 2.141305 16 H 2.899287 2.503757 3.055173 2.682960 2.141699 11 12 13 14 15 11 C 0.000000 12 H 3.478048 0.000000 13 H 2.742829 1.823213 0.000000 14 H 2.205527 2.419737 3.040681 0.000000 15 H 1.084336 4.207998 3.699600 2.426816 0.000000 16 H 1.083663 3.742785 2.536382 3.045045 1.752383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7389085 3.1547862 2.1495027 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3046455106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686048022 A.U. after 8 cycles Convg = 0.8608D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005244564 -0.000697615 0.000074239 2 6 0.001607495 -0.000228092 0.000349493 3 6 -0.001398527 0.001125322 0.000781975 4 1 0.000549414 -0.000196339 -0.000020166 5 1 0.000630343 0.000063960 -0.000056575 6 1 0.000037770 -0.000153672 -0.000044590 7 1 0.000148522 -0.000143587 0.000240168 8 1 -0.000064770 0.000229884 0.000255742 9 6 -0.005243354 -0.000696161 -0.000076766 10 6 -0.001607522 -0.000228715 -0.000348947 11 6 0.001398727 0.001125418 -0.000781986 12 1 -0.000549242 -0.000196532 0.000019985 13 1 -0.000631643 0.000063778 0.000058664 14 1 -0.000037912 -0.000153856 0.000044645 15 1 -0.000148628 -0.000143660 -0.000240131 16 1 0.000064766 0.000229868 -0.000255751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244564 RMS 0.001217562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084078 Magnitude of corrector gradient = 0.0084267985 Magnitude of analytic gradient = 0.0084355159 Magnitude of difference = 0.0026032849 Angle between gradients (degrees)= 17.7621 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526725 1.177284 0.326037 2 6 0 1.481883 0.013214 -0.286051 3 6 0 0.741344 -1.188121 0.246646 4 1 0 2.016067 2.028803 -0.107821 5 1 0 1.071068 1.329838 1.284802 6 1 0 1.936574 -0.100011 -1.254939 7 1 0 1.220636 -2.102867 -0.086409 8 1 0 0.750461 -1.185751 1.330804 9 6 0 -1.526675 1.177348 -0.326038 10 6 0 -1.481882 0.013276 0.286052 11 6 0 -0.741394 -1.188090 -0.246646 12 1 0 -2.015981 2.028887 0.107821 13 1 0 -1.071019 1.329882 -1.284802 14 1 0 -1.936577 -0.099930 1.254940 15 1 0 -1.220725 -2.102816 0.086408 16 1 0 -0.750510 -1.185720 -1.330804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315949 0.000000 3 C 2.493644 1.508432 0.000000 4 H 1.073673 2.092777 3.478385 0.000000 5 H 1.072439 2.090418 2.743465 1.822354 0.000000 6 H 2.073389 1.076247 2.206199 2.419514 3.040370 7 H 3.320119 2.141473 1.085084 4.207596 3.699466 8 H 2.682550 2.141662 1.084199 3.742293 2.536354 9 C 3.122251 3.226179 3.326758 3.650153 3.060445 10 C 3.226179 3.018478 2.527379 4.056247 3.041117 11 C 3.326758 2.527379 1.562642 4.239253 3.459813 12 H 3.650152 4.056245 4.239252 4.037811 3.376955 13 H 3.060451 3.041122 3.459816 3.376962 3.345355 14 H 3.806389 3.751443 3.061385 4.691697 3.330324 15 H 4.285435 3.452593 2.170727 5.252125 4.297856 16 H 3.676235 2.740899 2.171171 4.413932 4.060488 6 7 8 9 10 6 H 0.000000 7 H 2.426822 0.000000 8 H 3.044957 1.752329 0.000000 9 C 3.806389 4.285434 3.676235 0.000000 10 C 3.751444 3.452592 2.740899 1.315949 0.000000 11 C 3.061386 2.170727 2.171171 2.493645 1.508432 12 H 4.691696 5.252124 4.413931 1.073673 2.092777 13 H 3.330330 4.297859 4.060492 1.072436 2.090417 14 H 4.615278 3.972275 2.899127 2.073391 1.076247 15 H 3.972276 2.447469 2.505015 3.320119 2.141473 16 H 2.899127 2.505014 3.055662 2.682550 2.141662 11 12 13 14 15 11 C 0.000000 12 H 3.478384 0.000000 13 H 2.743465 1.822351 0.000000 14 H 2.206199 2.419515 3.040369 0.000000 15 H 1.085084 4.207596 3.699465 2.426822 0.000000 16 H 1.084199 3.742293 2.536354 3.044957 1.752329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7393567 3.1562205 2.1501744 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3369048398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686048040 A.U. after 9 cycles Convg = 0.3664D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005460110 -0.000384422 0.000004964 2 6 0.001196313 -0.000849063 0.000121108 3 6 0.000624960 0.000999264 0.001391491 4 1 0.000681392 -0.000109295 -0.000058333 5 1 0.000390116 0.000065739 0.000248069 6 1 0.000028246 -0.000130267 -0.000016340 7 1 -0.000219522 0.000190784 0.000304939 8 1 -0.000254288 0.000217077 -0.000056714 9 6 -0.005461391 -0.000385356 -0.000002641 10 6 -0.001196299 -0.000848331 -0.000121654 11 6 -0.000625058 0.000999180 -0.001391534 12 1 -0.000681572 -0.000109078 0.000058481 13 1 -0.000388833 0.000065935 -0.000249921 14 1 -0.000028092 -0.000130064 0.000016317 15 1 0.000219623 0.000190823 -0.000304953 16 1 0.000254295 0.000217074 0.000056722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461391 RMS 0.001232678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058658 Magnitude of corrector gradient = 0.0083198956 Magnitude of analytic gradient = 0.0085402454 Magnitude of difference = 0.0022182945 Angle between gradients (degrees)= 15.0468 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526795 1.177432 0.326155 2 6 0 1.481699 0.012995 -0.286069 3 6 0 0.742593 -1.188041 0.246935 4 1 0 2.016577 2.028966 -0.107548 5 1 0 1.070279 1.329673 1.285175 6 1 0 1.936480 -0.099894 -1.254939 7 1 0 1.219853 -2.102808 -0.086816 8 1 0 0.749999 -1.185991 1.330645 9 6 0 -1.526745 1.177496 -0.326155 10 6 0 -1.481699 0.013057 0.286069 11 6 0 -0.742643 -1.188010 -0.246935 12 1 0 -2.016493 2.029051 0.107548 13 1 0 -1.070220 1.329718 -1.285175 14 1 0 -1.936484 -0.099811 1.254939 15 1 0 -1.219941 -2.102757 0.086816 16 1 0 -0.750049 -1.185960 -1.330645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316346 0.000000 3 C 2.493333 1.507600 0.000000 4 H 1.073823 2.093348 3.478193 0.000000 5 H 1.072988 2.090865 2.743028 1.823230 0.000000 6 H 2.073466 1.076233 2.205687 2.419704 3.040747 7 H 3.320351 2.141235 1.084419 4.207940 3.699548 8 H 2.682943 2.141662 1.083737 3.742802 2.536378 9 C 3.122437 3.226207 3.327777 3.650743 3.060078 10 C 3.226207 3.018124 2.528170 4.056693 3.040441 11 C 3.327777 2.528170 1.565195 4.240479 3.460170 12 H 3.650743 4.056694 4.240479 4.038801 3.376995 13 H 3.060075 3.040438 3.460168 3.376992 3.344912 14 H 3.806349 3.751188 3.062315 4.691989 3.329409 15 H 4.285030 3.451711 2.171149 5.252044 4.296830 16 H 3.676224 2.740316 2.171807 4.414288 4.060112 6 7 8 9 10 6 H 0.000000 7 H 2.426877 0.000000 8 H 3.045092 1.752287 0.000000 9 C 3.806349 4.285030 3.676224 0.000000 10 C 3.751188 3.451711 2.740316 1.316346 0.000000 11 C 3.062315 2.171149 2.171807 2.493333 1.507600 12 H 4.691990 5.252044 4.414288 1.073823 2.093348 13 H 3.329406 4.296828 4.060111 1.072990 2.090866 14 H 4.615121 3.971746 2.898743 2.073465 1.076233 15 H 3.971746 2.445965 2.503644 3.320351 2.141235 16 H 2.898743 2.503645 3.054932 2.682942 2.141662 11 12 13 14 15 11 C 0.000000 12 H 3.478193 0.000000 13 H 2.743028 1.823232 0.000000 14 H 2.205687 2.419703 3.040748 0.000000 15 H 1.084419 4.207940 3.699548 2.426877 0.000000 16 H 1.083737 3.742802 2.536377 3.045093 1.752287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7389077 3.1554729 2.1498326 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3168906753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686048883 A.U. after 8 cycles Convg = 0.6573D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005221591 -0.000721699 0.000104449 2 6 0.001567787 -0.000205387 0.000333032 3 6 -0.000904238 0.001116478 0.000946502 4 1 0.000571236 -0.000198549 -0.000014693 5 1 0.000639530 0.000056518 -0.000096235 6 1 0.000030589 -0.000162144 -0.000027149 7 1 0.000104922 -0.000117442 0.000242053 8 1 -0.000084288 0.000232079 0.000221302 9 6 -0.005220683 -0.000720604 -0.000106304 10 6 -0.001567780 -0.000205801 -0.000332679 11 6 0.000904392 0.001116533 -0.000946522 12 1 -0.000571132 -0.000198662 0.000014564 13 1 -0.000640505 0.000056367 0.000097811 14 1 -0.000030711 -0.000162270 0.000027195 15 1 -0.000105002 -0.000117481 -0.000242028 16 1 0.000084293 0.000232064 -0.000221299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005221591 RMS 0.001196734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035612 Magnitude of corrector gradient = 0.0083704194 Magnitude of analytic gradient = 0.0082912189 Magnitude of difference = 0.0017097942 Angle between gradients (degrees)= 11.7674 Pt 21 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31356 NET REACTION COORDINATE UP TO THIS POINT = 6.59207 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553728 1.174412 0.326225 2 6 0 1.489071 0.010761 -0.285070 3 6 0 0.738096 -1.182793 0.252167 4 1 0 2.053784 2.018427 -0.110309 5 1 0 1.103931 1.334307 1.286759 6 1 0 1.938366 -0.109770 -1.255762 7 1 0 1.217819 -2.101757 -0.069453 8 1 0 0.739986 -1.171327 1.336481 9 6 0 -1.553680 1.174477 -0.326227 10 6 0 -1.489070 0.010824 0.285072 11 6 0 -0.738146 -1.182762 -0.252167 12 1 0 -2.053696 2.018513 0.110310 13 1 0 -1.103889 1.334351 -1.286763 14 1 0 -1.938365 -0.109689 1.255766 15 1 0 -1.217907 -2.101706 0.069452 16 1 0 -0.740036 -1.171294 -1.336482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316034 0.000000 3 C 2.495427 1.509026 0.000000 4 H 1.073768 2.092884 3.479976 0.000000 5 H 1.072618 2.090635 2.745908 1.822646 0.000000 6 H 2.073585 1.076400 2.205873 2.419629 3.040733 7 H 3.317029 2.140748 1.085388 4.204333 3.695783 8 H 2.680538 2.141936 1.084377 3.740828 2.532415 9 C 3.175165 3.257954 3.338188 3.711154 3.112903 10 C 3.257952 3.032225 2.527068 4.091284 3.078740 11 C 3.338187 2.527069 1.560014 4.250012 3.478100 12 H 3.711150 4.091283 4.250011 4.113400 3.438427 13 H 3.112915 3.078753 3.478107 3.438444 3.390794 14 H 3.835059 3.759788 3.053229 4.725705 3.367737 15 H 4.298935 3.451947 2.168809 5.264197 4.321915 16 H 3.678081 2.733430 2.169979 4.413983 4.069354 6 7 8 9 10 6 H 0.000000 7 H 2.427865 0.000000 8 H 3.046760 1.752335 0.000000 9 C 3.835063 4.298935 3.678083 0.000000 10 C 3.759791 3.451946 2.733429 1.316036 0.000000 11 C 3.053233 2.168809 2.169979 2.495427 1.509026 12 H 4.725706 5.264195 4.413982 1.073768 2.092883 13 H 3.367753 4.321922 4.069362 1.072614 2.090635 14 H 4.619179 3.960560 2.882214 2.073588 1.076400 15 H 3.960563 2.439684 2.510839 3.317029 2.140748 16 H 2.882218 2.510840 3.055355 2.680536 2.141936 11 12 13 14 15 11 C 0.000000 12 H 3.479975 0.000000 13 H 2.745909 1.822642 0.000000 14 H 2.205872 2.419631 3.040733 0.000000 15 H 1.085388 4.204333 3.695782 2.427865 0.000000 16 H 1.084377 3.740826 2.532414 3.046760 1.752335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630957 3.0998473 2.1298646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9121561945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686838167 A.U. after 9 cycles Convg = 0.9675D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004811216 -0.000434853 -0.000171979 2 6 0.000888190 -0.000758902 0.000236833 3 6 0.001495547 0.000943422 0.001508290 4 1 0.000560040 -0.000180562 -0.000044068 5 1 0.000334481 0.000021927 0.000245519 6 1 -0.000027040 -0.000085517 0.000045726 7 1 -0.000254324 0.000297146 0.000333550 8 1 -0.000261820 0.000197172 -0.000149376 9 6 -0.004812921 -0.000436856 0.000175672 10 6 -0.000888145 -0.000757393 -0.000238097 11 6 -0.001495613 0.000943209 -0.001508508 12 1 -0.000560417 -0.000180162 0.000044321 13 1 -0.000332671 0.000022107 -0.000248096 14 1 0.000027206 -0.000085125 -0.000045718 15 1 0.000254410 0.000297240 -0.000333572 16 1 0.000261862 0.000197147 0.000149502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004812921 RMS 0.001138772 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553741 1.174477 0.326321 2 6 0 1.488916 0.010532 -0.284951 3 6 0 0.740946 -1.182605 0.252899 4 1 0 2.054044 2.018362 -0.110165 5 1 0 1.103310 1.333727 1.287287 6 1 0 1.938025 -0.109429 -1.255668 7 1 0 1.217726 -2.101635 -0.069560 8 1 0 0.739756 -1.171407 1.336479 9 6 0 -1.553693 1.174541 -0.326321 10 6 0 -1.488916 0.010595 0.284951 11 6 0 -0.740996 -1.182574 -0.252899 12 1 0 -2.053960 2.018448 0.110165 13 1 0 -1.103252 1.333771 -1.287290 14 1 0 -1.938027 -0.109345 1.255669 15 1 0 -1.217814 -2.101583 0.069560 16 1 0 -0.739805 -1.171376 -1.336479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316292 0.000000 3 C 2.494366 1.507421 0.000000 4 H 1.073762 2.093156 3.478826 0.000000 5 H 1.073175 2.090806 2.744666 1.823594 0.000000 6 H 2.073349 1.076281 2.204650 2.419324 3.040735 7 H 3.317007 2.140370 1.084396 4.204218 3.695380 8 H 2.680702 2.141788 1.083638 3.740957 2.531854 9 C 3.175231 3.257929 3.340211 3.711405 3.112673 10 C 3.257928 3.031876 2.529237 4.091431 3.078147 11 C 3.340211 2.529237 1.565882 4.251895 3.479282 12 H 3.711405 4.091433 4.251896 4.113909 3.438432 13 H 3.112672 3.078146 3.479281 3.438430 3.390776 14 H 3.834623 3.759232 3.055214 4.725386 3.366480 15 H 4.298839 3.451536 2.171377 5.264153 4.321091 16 H 3.678082 2.733096 2.172296 4.414053 4.069000 6 7 8 9 10 6 H 0.000000 7 H 2.427873 0.000000 8 H 3.046780 1.752348 0.000000 9 C 3.834627 4.298839 3.678082 0.000000 10 C 3.759233 3.451536 2.733097 1.316291 0.000000 11 C 3.055215 2.171377 2.172297 2.494366 1.507421 12 H 4.725390 5.264154 4.414054 1.073763 2.093156 13 H 3.366481 4.321090 4.069000 1.073179 2.090807 14 H 4.618506 3.960332 2.881845 2.073348 1.076281 15 H 3.960332 2.439510 2.510457 3.317006 2.140371 16 H 2.881846 2.510456 3.055127 2.680702 2.141788 11 12 13 14 15 11 C 0.000000 12 H 3.478827 0.000000 13 H 2.744665 1.823598 0.000000 14 H 2.204650 2.419323 3.040736 0.000000 15 H 1.084396 4.204218 3.695379 2.427874 0.000000 16 H 1.083638 3.740958 2.531853 3.046781 1.752348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632765 3.0979918 2.1291604 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8778328430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686840149 A.U. after 9 cycles Convg = 0.3600D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004511713 -0.000686021 0.000075879 2 6 0.001450520 -0.000130999 0.000351716 3 6 -0.001654664 0.000997476 0.000631165 4 1 0.000460813 -0.000155432 -0.000035381 5 1 0.000607958 0.000045993 -0.000096910 6 1 0.000003919 -0.000133727 -0.000042430 7 1 0.000158715 -0.000157155 0.000219492 8 1 -0.000022729 0.000219719 0.000285372 9 6 -0.004510530 -0.000683833 -0.000079018 10 6 -0.001450486 -0.000132202 -0.000350797 11 6 0.001654788 0.000997577 -0.000630982 12 1 -0.000460543 -0.000155762 0.000035110 13 1 -0.000609366 0.000045799 0.000099306 14 1 -0.000004047 -0.000133979 0.000042457 15 1 -0.000158745 -0.000157177 -0.000219465 16 1 0.000022683 0.000219723 -0.000285515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511713 RMS 0.001081461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127865 Magnitude of corrector gradient = 0.0074887720 Magnitude of analytic gradient = 0.0074925810 Magnitude of difference = 0.0031792831 Angle between gradients (degrees)= 24.5045 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553590 1.174298 0.326170 2 6 0 1.488938 0.010765 -0.284984 3 6 0 0.738551 -1.182697 0.252341 4 1 0 2.053426 2.018209 -0.110601 5 1 0 1.104613 1.333935 1.287016 6 1 0 1.937525 -0.109499 -1.255925 7 1 0 1.218116 -2.101639 -0.069017 8 1 0 0.740088 -1.170981 1.336600 9 6 0 -1.553542 1.174363 -0.326172 10 6 0 -1.488937 0.010828 0.284985 11 6 0 -0.738601 -1.182666 -0.252340 12 1 0 -2.053339 2.018295 0.110601 13 1 0 -1.104567 1.333979 -1.287018 14 1 0 -1.937525 -0.109418 1.255928 15 1 0 -1.218204 -2.101588 0.069017 16 1 0 -0.740137 -1.170949 -1.336600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315864 0.000000 3 C 2.495028 1.508692 0.000000 4 H 1.073681 2.092579 3.479429 0.000000 5 H 1.072515 2.090374 2.745540 1.822583 0.000000 6 H 2.073299 1.076300 2.205484 2.419162 3.040360 7 H 3.316697 2.140616 1.085222 4.203881 3.695250 8 H 2.680128 2.141690 1.084324 3.740345 2.531786 9 C 3.174873 3.257658 3.338278 3.710628 3.113458 10 C 3.257657 3.031930 2.527305 4.090770 3.079152 11 C 3.338277 2.527306 1.560988 4.249836 3.478553 12 H 3.710625 4.090769 4.249835 4.112718 3.438744 13 H 3.113467 3.079162 3.478559 3.438757 3.392068 14 H 3.834092 3.758923 3.052950 4.724604 3.367319 15 H 4.298883 3.451952 2.169530 5.263891 4.322246 16 H 3.677795 2.733335 2.170574 4.413366 4.069509 6 7 8 9 10 6 H 0.000000 7 H 2.427945 0.000000 8 H 3.046603 1.752254 0.000000 9 C 3.834095 4.298884 3.677796 0.000000 10 C 3.758925 3.451951 2.733334 1.315865 0.000000 11 C 3.052953 2.169530 2.170573 2.495028 1.508692 12 H 4.724606 5.263890 4.413365 1.073681 2.092579 13 H 3.367331 4.322251 4.069515 1.072512 2.090374 14 H 4.617945 3.960113 2.881499 2.073301 1.076300 15 H 3.960115 2.440227 2.511514 3.316697 2.140616 16 H 2.881503 2.511514 3.055661 2.680127 2.141690 11 12 13 14 15 11 C 0.000000 12 H 3.479428 0.000000 13 H 2.745541 1.822579 0.000000 14 H 2.205483 2.419163 3.040360 0.000000 15 H 1.085222 4.203881 3.695249 2.427946 0.000000 16 H 1.084324 3.740344 2.531785 3.046603 1.752255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7638378 3.0999532 2.1300964 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9225202774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686839682 A.U. after 9 cycles Convg = 0.4497D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004883928 -0.000315891 -0.000089848 2 6 0.000889335 -0.000856773 0.000110435 3 6 0.001006591 0.000929572 0.001458254 4 1 0.000565990 -0.000109275 -0.000060392 5 1 0.000289118 0.000056648 0.000308445 6 1 0.000016787 -0.000102532 -0.000021557 7 1 -0.000220257 0.000211514 0.000286896 8 1 -0.000266887 0.000186571 -0.000116319 9 6 -0.004885159 -0.000317488 0.000092561 10 6 -0.000889388 -0.000855515 -0.000111296 11 6 -0.001006606 0.000929554 -0.001458444 12 1 -0.000566254 -0.000108998 0.000060586 13 1 -0.000287764 0.000056858 -0.000310396 14 1 -0.000016637 -0.000102285 0.000021535 15 1 0.000220276 0.000211493 -0.000286891 16 1 0.000266927 0.000186546 0.000116432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885159 RMS 0.001124210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099499 Magnitude of corrector gradient = 0.0073219100 Magnitude of analytic gradient = 0.0077887522 Magnitude of difference = 0.0028854651 Angle between gradients (degrees)= 21.7340 Pt 22 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553731 1.174486 0.326327 2 6 0 1.488712 0.010517 -0.284993 3 6 0 0.740406 -1.182621 0.252789 4 1 0 2.053763 2.018432 -0.110329 5 1 0 1.103459 1.333741 1.287462 6 1 0 1.937568 -0.109340 -1.255863 7 1 0 1.217612 -2.101575 -0.069459 8 1 0 0.739602 -1.171355 1.336432 9 6 0 -1.553683 1.174551 -0.326327 10 6 0 -1.488711 0.010580 0.284993 11 6 0 -0.740456 -1.182590 -0.252789 12 1 0 -2.053679 2.018519 0.110329 13 1 0 -1.103403 1.333786 -1.287464 14 1 0 -1.937570 -0.109256 1.255865 15 1 0 -1.217701 -2.101524 0.069459 16 1 0 -0.739651 -1.171324 -1.336432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316345 0.000000 3 C 2.494566 1.507565 0.000000 4 H 1.073753 2.093207 3.479010 0.000000 5 H 1.073260 2.090922 2.744892 1.823650 0.000000 6 H 2.073370 1.076302 2.204805 2.419331 3.040842 7 H 3.316956 2.140299 1.084456 4.204198 3.695356 8 H 2.680688 2.141730 1.083702 3.740973 2.531856 9 C 3.175213 3.257737 3.339832 3.711126 3.112886 10 C 3.257736 3.031491 2.528583 4.091073 3.078156 11 C 3.339832 2.528583 1.564787 4.251411 3.479125 12 H 3.711126 4.091074 4.251412 4.113364 3.438325 13 H 3.112886 3.078157 3.479126 3.438326 3.391236 14 H 3.834216 3.758722 3.054476 4.724858 3.366169 15 H 4.298727 3.451235 2.170754 5.263918 4.321152 16 H 3.677933 2.732741 2.171709 4.413733 4.069056 6 7 8 9 10 6 H 0.000000 7 H 2.427940 0.000000 8 H 3.046801 1.752236 0.000000 9 C 3.834220 4.298727 3.677934 0.000000 10 C 3.758724 3.451235 2.732741 1.316344 0.000000 11 C 3.054478 2.170754 2.171709 2.494566 1.507565 12 H 4.724861 5.263919 4.413733 1.073753 2.093207 13 H 3.366172 4.321151 4.069057 1.073262 2.090923 14 H 4.617951 3.959923 2.881283 2.073369 1.076302 15 H 3.959924 2.439272 2.510272 3.316955 2.140300 16 H 2.881285 2.510272 3.054896 2.680688 2.141730 11 12 13 14 15 11 C 0.000000 12 H 3.479010 0.000000 13 H 2.744892 1.823653 0.000000 14 H 2.204805 2.419330 3.040843 0.000000 15 H 1.084456 4.204198 3.695356 2.427941 0.000000 16 H 1.083701 3.740973 2.531855 3.046801 1.752236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631580 3.0987480 2.1295184 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8902415864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686841030 A.U. after 9 cycles Convg = 0.3785D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004466649 -0.000757763 0.000097878 2 6 0.001425470 -0.000061303 0.000364546 3 6 -0.001149906 0.001005243 0.000789644 4 1 0.000482809 -0.000158325 -0.000030339 5 1 0.000631411 0.000035662 -0.000153935 6 1 -0.000000266 -0.000141697 -0.000028359 7 1 0.000130779 -0.000141697 0.000218563 8 1 -0.000047149 0.000219740 0.000256736 9 6 -0.004465851 -0.000756259 -0.000099970 10 6 -0.001425395 -0.000062083 -0.000363988 11 6 0.001149991 0.001005268 -0.000789549 12 1 -0.000482660 -0.000158507 0.000030167 13 1 -0.000632368 0.000035508 0.000155580 14 1 0.000000149 -0.000141845 0.000028384 15 1 -0.000130800 -0.000141680 -0.000218548 16 1 0.000047135 0.000219738 -0.000256810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466649 RMS 0.001051998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067138 Magnitude of corrector gradient = 0.0074285615 Magnitude of analytic gradient = 0.0072884591 Magnitude of difference = 0.0023517663 Angle between gradients (degrees)= 18.3584 Pt 22 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553583 1.174274 0.326203 2 6 0 1.488919 0.010774 -0.284950 3 6 0 0.738988 -1.182677 0.252442 4 1 0 2.053192 2.018308 -0.110571 5 1 0 1.104618 1.333691 1.287191 6 1 0 1.937411 -0.109343 -1.255972 7 1 0 1.218222 -2.101592 -0.069074 8 1 0 0.740088 -1.171077 1.336595 9 6 0 -1.553534 1.174339 -0.326204 10 6 0 -1.488918 0.010837 0.284951 11 6 0 -0.739037 -1.182646 -0.252442 12 1 0 -2.053106 2.018394 0.110571 13 1 0 -1.104570 1.333736 -1.287193 14 1 0 -1.937412 -0.109262 1.255974 15 1 0 -1.218310 -2.101541 0.069074 16 1 0 -0.740137 -1.171045 -1.336595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315834 0.000000 3 C 2.494839 1.508480 0.000000 4 H 1.073674 2.092607 3.479255 0.000000 5 H 1.072605 2.090317 2.745269 1.822699 0.000000 6 H 2.073228 1.076316 2.205352 2.419142 3.040324 7 H 3.316626 2.140554 1.085101 4.203865 3.695069 8 H 2.680174 2.141712 1.084216 3.740415 2.531637 9 C 3.174872 3.257623 3.338564 3.710425 3.113553 10 C 3.257621 3.031880 2.527666 4.090589 3.079100 11 C 3.338564 2.527666 1.561879 4.250033 3.478719 12 H 3.710423 4.090589 4.250032 4.112248 3.438673 13 H 3.113559 3.079108 3.478724 3.438683 3.392339 14 H 3.833925 3.758803 3.053263 4.724290 3.367051 15 H 4.298892 3.451999 2.170012 5.263854 4.322109 16 H 3.677848 2.733376 2.170941 4.413366 4.069531 6 7 8 9 10 6 H 0.000000 7 H 2.427965 0.000000 8 H 3.046681 1.752250 0.000000 9 C 3.833929 4.298892 3.677850 0.000000 10 C 3.758805 3.451999 2.733375 1.315835 0.000000 11 C 3.053265 2.170012 2.170941 2.494839 1.508480 12 H 4.724292 5.263853 4.413365 1.073673 2.092607 13 H 3.367062 4.322113 4.069535 1.072603 2.090316 14 H 4.617806 3.960197 2.881486 2.073229 1.076316 15 H 3.960199 2.440446 2.511513 3.316626 2.140554 16 H 2.881489 2.511513 3.055653 2.680173 2.141712 11 12 13 14 15 11 C 0.000000 12 H 3.479255 0.000000 13 H 2.745269 1.822697 0.000000 14 H 2.205351 2.419143 3.040324 0.000000 15 H 1.085101 4.203864 3.695068 2.427966 0.000000 16 H 1.084216 3.740415 2.531636 3.046681 1.752250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7638952 3.0996930 2.1300166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9180731525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686840724 A.U. after 8 cycles Convg = 0.8429D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004825711 -0.000277317 0.000002552 2 6 0.000967404 -0.000842499 0.000062223 3 6 0.000553621 0.000925224 0.001321512 4 1 0.000565277 -0.000109302 -0.000061065 5 1 0.000328558 0.000064227 0.000254032 6 1 0.000006984 -0.000110695 -0.000014749 7 1 -0.000179353 0.000154064 0.000271908 8 1 -0.000231848 0.000196132 -0.000052635 9 6 -0.004826584 -0.000278257 -0.000000738 10 6 -0.000967469 -0.000841680 -0.000062774 11 6 -0.000553624 0.000925205 -0.001321582 12 1 -0.000565446 -0.000109131 0.000061179 13 1 -0.000327619 0.000064382 -0.000255344 14 1 -0.000006860 -0.000110534 0.000014717 15 1 0.000179390 0.000154064 -0.000271910 16 1 0.000231860 0.000196118 0.000052675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826584 RMS 0.001093086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045186 Magnitude of corrector gradient = 0.0072445973 Magnitude of analytic gradient = 0.0075731245 Magnitude of difference = 0.0019527873 Angle between gradients (degrees)= 14.9323 Pt 22 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553713 1.174471 0.326349 2 6 0 1.488704 0.010544 -0.285011 3 6 0 0.740109 -1.182643 0.252698 4 1 0 2.053526 2.018520 -0.110363 5 1 0 1.103651 1.333676 1.287522 6 1 0 1.937367 -0.109252 -1.255972 7 1 0 1.217610 -2.101568 -0.069496 8 1 0 0.739747 -1.171374 1.336444 9 6 0 -1.553664 1.174536 -0.326350 10 6 0 -1.488703 0.010607 0.285011 11 6 0 -0.740158 -1.182611 -0.252698 12 1 0 -2.053441 2.018606 0.110363 13 1 0 -1.103596 1.333721 -1.287524 14 1 0 -1.937368 -0.109169 1.255973 15 1 0 -1.217699 -2.101516 0.069496 16 1 0 -0.739796 -1.171342 -1.336444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316326 0.000000 3 C 2.494667 1.507720 0.000000 4 H 1.073754 2.093201 3.479126 0.000000 5 H 1.073198 2.090885 2.744974 1.823556 0.000000 6 H 2.073373 1.076297 2.204921 2.419365 3.040803 7 H 3.316940 2.140317 1.084546 4.204229 3.695319 8 H 2.680638 2.141725 1.083805 3.740947 2.531816 9 C 3.175186 3.257698 3.339608 3.710900 3.113074 10 C 3.257696 3.031482 2.528338 4.090895 3.078285 11 C 3.339608 2.528338 1.564166 4.251138 3.479024 12 H 3.710899 4.090896 4.251138 4.112894 3.438323 13 H 3.113075 3.078287 3.479025 3.438325 3.391578 14 H 3.834003 3.758581 3.054143 4.724529 3.366095 15 H 4.298696 3.451245 2.170461 5.263835 4.321203 16 H 3.678031 2.732871 2.171548 4.413745 4.069227 6 7 8 9 10 6 H 0.000000 7 H 2.427982 0.000000 8 H 3.046804 1.752222 0.000000 9 C 3.834007 4.298697 3.678031 0.000000 10 C 3.758583 3.451245 2.732871 1.316325 0.000000 11 C 3.054145 2.170461 2.171548 2.494667 1.507720 12 H 4.724532 5.263835 4.413745 1.073755 2.093201 13 H 3.366099 4.321203 4.069229 1.073199 2.090885 14 H 4.617731 3.959849 2.881267 2.073373 1.076297 15 H 3.959851 2.439272 2.510362 3.316939 2.140317 16 H 2.881269 2.510362 3.055059 2.680638 2.141724 11 12 13 14 15 11 C 0.000000 12 H 3.479126 0.000000 13 H 2.744974 1.823558 0.000000 14 H 2.204921 2.419364 3.040803 0.000000 15 H 1.084546 4.204229 3.695318 2.427983 0.000000 16 H 1.083805 3.740947 2.531814 3.046805 1.752222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630964 3.0990201 2.1296456 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8948197745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686841227 A.U. after 8 cycles Convg = 0.5571D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004496298 -0.000744533 0.000068818 2 6 0.001352302 -0.000101019 0.000352644 3 6 -0.000807135 0.001001873 0.000896172 4 1 0.000497421 -0.000164425 -0.000029204 5 1 0.000601018 0.000037823 -0.000115126 6 1 0.000005461 -0.000142642 -0.000029443 7 1 0.000091579 -0.000103660 0.000226449 8 1 -0.000085220 0.000216447 0.000192956 9 6 -0.004495791 -0.000743563 -0.000070140 10 6 -0.001352243 -0.000101441 -0.000352337 11 6 0.000807223 0.001001899 -0.000896159 12 1 -0.000497343 -0.000164526 0.000029096 13 1 -0.000601629 0.000037720 0.000116212 14 1 -0.000005549 -0.000142726 0.000029468 15 1 -0.000091619 -0.000103664 -0.000226433 16 1 0.000085225 0.000216436 -0.000192974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496298 RMS 0.001041416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030347 Magnitude of corrector gradient = 0.0073340268 Magnitude of analytic gradient = 0.0072151392 Magnitude of difference = 0.0016010512 Angle between gradients (degrees)= 12.6011 Pt 22 Step number 6 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 = 0.31262 NET REACTION COORDINATE UP TO THIS POINT = 6.90469 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 6 Calculating another point on the path. PES minimum detected within a second-order step. 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 Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00465 0.62861 4 -0.00965 0.94286 5 -0.01552 1.25710 6 -0.02167 1.57134 7 -0.02768 1.88555 8 -0.03326 2.19972 9 -0.03823 2.51378 10 -0.04256 2.82770 11 -0.04630 3.14157 12 -0.04955 3.45554 13 -0.05240 3.76967 14 -0.05491 4.08391 15 -0.05712 4.39820 16 -0.05908 4.71251 17 -0.06079 5.02678 18 -0.06230 5.34011 19 -0.06362 5.65190 20 -0.06479 5.96499 21 -0.06582 6.27851 22 -0.06673 6.59207 23 -0.06752 6.90469 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 42 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553713 1.174471 0.326349 2 6 0 1.488704 0.010544 -0.285011 3 6 0 0.740109 -1.182643 0.252698 4 1 0 2.053526 2.018520 -0.110363 5 1 0 1.103651 1.333676 1.287522 6 1 0 1.937367 -0.109252 -1.255972 7 1 0 1.217610 -2.101568 -0.069496 8 1 0 0.739747 -1.171374 1.336444 9 6 0 -1.553664 1.174536 -0.326350 10 6 0 -1.488703 0.010607 0.285011 11 6 0 -0.740158 -1.182611 -0.252698 12 1 0 -2.053441 2.018606 0.110363 13 1 0 -1.103596 1.333721 -1.287524 14 1 0 -1.937368 -0.109169 1.255973 15 1 0 -1.217699 -2.101516 0.069496 16 1 0 -0.739796 -1.171342 -1.336444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316326 0.000000 3 C 2.494667 1.507720 0.000000 4 H 1.073754 2.093201 3.479126 0.000000 5 H 1.073198 2.090885 2.744974 1.823556 0.000000 6 H 2.073373 1.076297 2.204921 2.419365 3.040803 7 H 3.316940 2.140317 1.084546 4.204229 3.695319 8 H 2.680638 2.141725 1.083805 3.740947 2.531816 9 C 3.175186 3.257698 3.339608 3.710900 3.113074 10 C 3.257696 3.031482 2.528338 4.090895 3.078285 11 C 3.339608 2.528338 1.564166 4.251138 3.479024 12 H 3.710899 4.090896 4.251138 4.112894 3.438323 13 H 3.113075 3.078287 3.479025 3.438325 3.391578 14 H 3.834003 3.758581 3.054143 4.724529 3.366095 15 H 4.298696 3.451245 2.170461 5.263835 4.321203 16 H 3.678031 2.732871 2.171548 4.413745 4.069227 6 7 8 9 10 6 H 0.000000 7 H 2.427982 0.000000 8 H 3.046804 1.752222 0.000000 9 C 3.834007 4.298697 3.678031 0.000000 10 C 3.758583 3.451245 2.732871 1.316325 0.000000 11 C 3.054145 2.170461 2.171548 2.494667 1.507720 12 H 4.724532 5.263835 4.413745 1.073755 2.093201 13 H 3.366099 4.321203 4.069229 1.073199 2.090885 14 H 4.617731 3.959849 2.881267 2.073373 1.076297 15 H 3.959851 2.439272 2.510362 3.316939 2.140317 16 H 2.881269 2.510362 3.055059 2.680638 2.141724 11 12 13 14 15 11 C 0.000000 12 H 3.479126 0.000000 13 H 2.744974 1.823558 0.000000 14 H 2.204921 2.419364 3.040803 0.000000 15 H 1.084546 4.204229 3.695318 2.427983 0.000000 16 H 1.083805 3.740947 2.531814 3.046805 1.752222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630964 3.0990201 2.1296456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16667 -11.16657 -11.16453 -11.16438 -11.15272 Alpha occ. eigenvalues -- -11.15243 -1.09868 -1.04136 -0.97367 -0.86527 Alpha occ. eigenvalues -- -0.75529 -0.74832 -0.65508 -0.63524 -0.60053 Alpha occ. eigenvalues -- -0.57636 -0.55609 -0.51590 -0.51183 -0.46662 Alpha occ. eigenvalues -- -0.46416 -0.36060 -0.34765 Alpha virt. eigenvalues -- 0.18840 0.19201 0.29185 0.29356 0.31061 Alpha virt. eigenvalues -- 0.33091 0.33171 0.35963 0.36529 0.37716 Alpha virt. eigenvalues -- 0.38556 0.38838 0.44421 0.50580 0.52714 Alpha virt. eigenvalues -- 0.58922 0.60195 0.86285 0.87187 0.92846 Alpha virt. eigenvalues -- 0.92874 0.96525 1.02620 1.04730 1.04879 Alpha virt. eigenvalues -- 1.07347 1.08976 1.11914 1.13188 1.18376 Alpha virt. eigenvalues -- 1.20082 1.22139 1.29764 1.31304 1.34741 Alpha virt. eigenvalues -- 1.34912 1.37335 1.39567 1.40737 1.45081 Alpha virt. eigenvalues -- 1.45432 1.55407 1.55727 1.62291 1.68396 Alpha virt. eigenvalues -- 1.75590 1.80447 1.97683 2.14033 2.35425 Alpha virt. eigenvalues -- 2.52355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191867 0.538589 -0.087066 0.395593 0.399664 -0.042218 2 C 0.538589 5.297465 0.280017 -0.050976 -0.053579 0.401897 3 C -0.087066 0.280017 5.450503 0.002572 -0.002181 -0.038634 4 H 0.395593 -0.050976 0.002572 0.471331 -0.021844 -0.002182 5 H 0.399664 -0.053579 -0.002181 -0.021844 0.464064 0.002290 6 H -0.042218 0.401897 -0.038634 -0.002182 0.002290 0.460233 7 H 0.002578 -0.043694 0.387660 -0.000054 0.000040 -0.001882 8 H 0.000549 -0.047788 0.391683 0.000026 0.001876 0.002105 9 C -0.003133 -0.002503 -0.000294 0.000253 0.000745 -0.000021 10 C -0.002503 -0.008539 -0.093664 0.000043 0.000953 0.000076 11 C -0.000294 -0.093664 0.242456 -0.000059 -0.000042 0.001011 12 H 0.000253 0.000043 -0.000059 -0.000003 0.000027 0.000000 13 H 0.000745 0.000953 -0.000042 0.000027 0.000042 0.000069 14 H -0.000021 0.000076 0.001011 0.000000 0.000069 0.000003 15 H -0.000044 0.003876 -0.041305 0.000001 0.000000 -0.000042 16 H 0.000323 -0.001699 -0.042325 0.000000 0.000023 0.000819 7 8 9 10 11 12 1 C 0.002578 0.000549 -0.003133 -0.002503 -0.000294 0.000253 2 C -0.043694 -0.047788 -0.002503 -0.008539 -0.093664 0.000043 3 C 0.387660 0.391683 -0.000294 -0.093664 0.242456 -0.000059 4 H -0.000054 0.000026 0.000253 0.000043 -0.000059 -0.000003 5 H 0.000040 0.001876 0.000745 0.000953 -0.000042 0.000027 6 H -0.001882 0.002105 -0.000021 0.000076 0.001011 0.000000 7 H 0.502229 -0.023596 -0.000044 0.003876 -0.041305 0.000001 8 H -0.023596 0.496740 0.000323 -0.001699 -0.042325 0.000000 9 C -0.000044 0.000323 5.191867 0.538589 -0.087066 0.395593 10 C 0.003876 -0.001699 0.538589 5.297465 0.280017 -0.050976 11 C -0.041305 -0.042325 -0.087066 0.280017 5.450502 0.002572 12 H 0.000001 0.000000 0.395593 -0.050976 0.002572 0.471331 13 H 0.000000 0.000023 0.399664 -0.053579 -0.002181 -0.021844 14 H -0.000042 0.000819 -0.042218 0.401897 -0.038634 -0.002182 15 H -0.001332 -0.001063 0.002578 -0.043694 0.387660 -0.000054 16 H -0.001063 0.002875 0.000549 -0.047788 0.391683 0.000026 13 14 15 16 1 C 0.000745 -0.000021 -0.000044 0.000323 2 C 0.000953 0.000076 0.003876 -0.001699 3 C -0.000042 0.001011 -0.041305 -0.042325 4 H 0.000027 0.000000 0.000001 0.000000 5 H 0.000042 0.000069 0.000000 0.000023 6 H 0.000069 0.000003 -0.000042 0.000819 7 H 0.000000 -0.000042 -0.001332 -0.001063 8 H 0.000023 0.000819 -0.001063 0.002875 9 C 0.399664 -0.042218 0.002578 0.000549 10 C -0.053579 0.401897 -0.043694 -0.047788 11 C -0.002181 -0.038634 0.387660 0.391683 12 H -0.021844 -0.002182 -0.000054 0.000026 13 H 0.464065 0.002290 0.000040 0.001876 14 H 0.002290 0.460233 -0.001882 0.002105 15 H 0.000040 -0.001882 0.502229 -0.023596 16 H 0.001876 0.002105 -0.023596 0.496740 Mulliken atomic charges: 1 1 C -0.394881 2 C -0.220473 3 C -0.450329 4 H 0.205272 5 H 0.207854 6 H 0.216476 7 H 0.216630 8 H 0.219452 9 C -0.394881 10 C -0.220473 11 C -0.450329 12 H 0.205272 13 H 0.207853 14 H 0.216476 15 H 0.216630 16 H 0.219452 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018245 2 C -0.003997 3 C -0.014247 9 C 0.018244 10 C -0.003997 11 C -0.014247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.855951 2 C -0.486495 3 C -0.948209 4 H 0.574177 5 H 0.323965 6 H 0.492697 7 H 0.507576 8 H 0.392240 9 C -0.855951 10 C -0.486494 11 C -0.948209 12 H 0.574177 13 H 0.323965 14 H 0.492696 15 H 0.507576 16 H 0.392240 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042191 2 C 0.006202 3 C -0.048393 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.042191 10 C 0.006202 11 C -0.048393 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.6104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2284 Z= 0.0000 Tot= 0.2284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1697 YY= -36.8264 ZZ= -37.4124 XY= 0.0001 XZ= -2.3994 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3669 YY= 1.9764 ZZ= 1.3905 XY= 0.0001 XZ= -2.3994 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 2.2118 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.8851 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3249 YYZ= 0.0000 XYZ= 0.2495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.2432 YYYY= -303.1585 ZZZZ= -90.5114 XXXY= 0.0032 XXXZ= -26.5541 YYYX= 0.0012 YYYZ= 0.0003 ZZZX= -10.4572 ZZZY= 0.0002 XXYY= -119.6025 XXZZ= -92.5693 YYZZ= -68.2114 XXYZ= 0.0004 YYXZ= -4.8380 ZZXY= 0.0005 N-N= 2.248948197745D+02 E-N=-9.881836398421D+02 KE= 2.313002284810D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.163 0.001 62.031 -5.860 0.000 46.105 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004496298 -0.000744533 0.000068818 2 6 0.001352302 -0.000101019 0.000352644 3 6 -0.000807135 0.001001873 0.000896172 4 1 0.000497421 -0.000164425 -0.000029204 5 1 0.000601018 0.000037823 -0.000115126 6 1 0.000005461 -0.000142642 -0.000029443 7 1 0.000091579 -0.000103660 0.000226449 8 1 -0.000085220 0.000216447 0.000192956 9 6 -0.004495791 -0.000743563 -0.000070140 10 6 -0.001352243 -0.000101441 -0.000352337 11 6 0.000807223 0.001001899 -0.000896159 12 1 -0.000497343 -0.000164526 0.000029096 13 1 -0.000601629 0.000037720 0.000116212 14 1 -0.000005549 -0.000142726 0.000029468 15 1 -0.000091619 -0.000103664 -0.000226433 16 1 0.000085225 0.000216436 -0.000192974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496298 RMS 0.001041416 This type of calculation cannot be archived. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 6 minutes 29.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 17:05:07 2010.