Entering Link 1 = C:\G09W\l1.exe PID= 3872. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope b\IRC_fromb.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc,maxcycle=50) rhf/3-21g geom=connect ivity ---------------------------------------------------------------------- 1/6=50,10=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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; 1/6=50,10=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=50,18=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 -1.41246 -0.00416 0.27758 H -1.80437 -0.0055 1.2795 C -0.98063 1.2035 -0.25656 H -0.82637 1.27618 -1.31721 C -0.97323 -1.20894 -0.25695 H -0.81912 -1.28028 -1.31765 H -1.30723 2.122 0.19896 H -1.29429 -2.12949 0.1983 C 1.41243 0.00403 -0.27757 H 1.80438 0.0051 -1.27948 C 0.98057 -1.20345 0.25688 H 0.82645 -1.27575 1.31755 C 0.97324 1.209 0.2566 H 0.81918 1.28057 1.3173 H 1.30723 -2.12204 -0.19837 H 1.29463 2.12936 -0.19881 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 = 50 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 -1.412457 -0.004159 0.277575 2 1 0 -1.804371 -0.005504 1.279504 3 6 0 -0.980634 1.203501 -0.256557 4 1 0 -0.826367 1.276182 -1.317209 5 6 0 -0.973225 -1.208937 -0.256946 6 1 0 -0.819123 -1.280276 -1.317650 7 1 0 -1.307228 2.121996 0.198961 8 1 0 -1.294294 -2.129494 0.198296 9 6 0 1.412431 0.004028 -0.277568 10 1 0 1.804380 0.005096 -1.279484 11 6 0 0.980566 -1.203451 0.256884 12 1 0 0.826450 -1.275754 1.317547 13 6 0 0.973239 1.208996 0.256599 14 1 0 0.819180 1.280572 1.317302 15 1 0 1.307227 -2.122040 -0.198374 16 1 0 1.294626 2.129359 -0.198813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389320 2.121254 0.000000 4 H 2.127466 3.056490 1.074273 0.000000 5 C 1.389291 2.121258 2.412450 2.705835 0.000000 6 H 2.127267 3.056300 2.705763 2.556469 1.074211 7 H 2.130209 2.437413 1.076008 1.801499 3.378539 8 H 2.130094 2.437319 3.378481 3.756906 1.075991 9 C 2.878931 3.573847 2.676927 2.776950 2.676391 10 H 3.573871 4.423982 3.199821 2.921971 3.199149 11 C 2.676806 3.199485 3.146958 3.448385 2.020236 12 H 2.776905 2.921678 3.448197 4.023198 2.392139 13 C 2.676514 3.199447 2.020143 2.391645 3.146244 14 H 2.777006 2.922061 2.392133 3.106202 3.447989 15 H 3.479745 4.043004 4.036943 4.165564 2.457163 16 H 3.479532 4.043124 2.457104 2.545061 4.036181 6 7 8 9 10 6 H 0.000000 7 H 3.756836 0.000000 8 H 1.801403 4.251510 0.000000 9 C 2.776876 3.479859 3.479185 0.000000 10 H 2.921713 4.043411 4.042535 1.075853 0.000000 11 C 2.392476 4.036825 2.456823 1.389299 2.121246 12 H 3.106799 4.165156 2.545418 2.127348 3.056386 13 C 3.447796 2.457117 4.036164 1.389307 2.121254 14 H 4.023053 2.545642 4.165033 2.127234 3.056264 15 H 2.546116 5.000509 2.631599 2.130141 2.437348 16 H 4.164775 2.632096 4.999804 2.130051 2.437251 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 C 2.412458 2.705760 0.000000 14 H 2.705716 2.556336 1.074220 0.000000 15 H 1.075998 1.801489 3.378512 3.756758 0.000000 16 H 3.378450 3.756772 1.075992 1.801414 4.251418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904859 4.0342365 2.4717306 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 231.7619686391 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) = -231.619322381 A.U. after 10 cycles Convg = 0.7449D-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= 6.97D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-07 1.35D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.37D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.59D-12 4.90D-07. Inverted reduced A of dimension 228 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 -11.17001 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34115 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57355 0.87999 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12133 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29576 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45967 1.48844 1.61268 1.62727 1.67688 Alpha virt. eigenvalues -- 1.77726 1.95857 2.00062 2.28244 2.30814 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407695 0.438422 -0.049700 0.438466 -0.049725 2 H 0.407695 0.468745 -0.042388 0.002273 -0.042381 0.002275 3 C 0.438422 -0.042388 5.373160 0.397070 -0.112828 0.000551 4 H -0.049700 0.002273 0.397070 0.474390 0.000559 0.001853 5 C 0.438466 -0.042381 -0.112828 0.000559 5.373235 0.397085 6 H -0.049725 0.002275 0.000551 0.001853 0.397085 0.474395 7 H -0.044477 -0.002378 0.387637 -0.024077 0.003384 -0.000042 8 H -0.044488 -0.002381 0.003386 -0.000042 0.387632 -0.024084 9 C -0.052690 0.000010 -0.055796 -0.006390 -0.055872 -0.006392 10 H 0.000010 0.000004 0.000218 0.000398 0.000216 0.000398 11 C -0.055809 0.000218 -0.018424 0.000461 0.093308 -0.020993 12 H -0.006389 0.000398 0.000460 -0.000005 -0.021017 0.000958 13 C -0.055868 0.000217 0.093327 -0.021047 -0.018462 0.000460 14 H -0.006392 0.000398 -0.021017 0.000960 0.000461 -0.000005 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010543 -0.000561 16 H 0.001085 -0.000016 -0.010552 -0.000565 0.000187 -0.000011 7 8 9 10 11 12 1 C -0.044477 -0.044488 -0.052690 0.000010 -0.055809 -0.006389 2 H -0.002378 -0.002381 0.000010 0.000004 0.000218 0.000398 3 C 0.387637 0.003386 -0.055796 0.000218 -0.018424 0.000460 4 H -0.024077 -0.000042 -0.006390 0.000398 0.000461 -0.000005 5 C 0.003384 0.387632 -0.055872 0.000216 0.093308 -0.021017 6 H -0.000042 -0.024084 -0.006392 0.000398 -0.020993 0.000958 7 H 0.471753 -0.000062 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000062 0.471783 0.001085 -0.000016 -0.010560 -0.000563 9 C 0.001084 0.001085 5.303799 0.407694 0.438435 -0.049716 10 H -0.000016 -0.000016 0.407694 0.468761 -0.042389 0.002274 11 C 0.000187 -0.010560 0.438435 -0.042389 5.373160 0.397077 12 H -0.000011 -0.000563 -0.049716 0.002274 0.397077 0.474382 13 C -0.010547 0.000187 0.438432 -0.042387 -0.112826 0.000556 14 H -0.000564 -0.000011 -0.049732 0.002275 0.000552 0.001854 15 H 0.000000 -0.000293 -0.044484 -0.002379 0.387635 -0.024076 16 H -0.000292 0.000000 -0.044493 -0.002382 0.003387 -0.000042 13 14 15 16 1 C -0.055868 -0.006392 0.001084 0.001085 2 H 0.000217 0.000398 -0.000016 -0.000016 3 C 0.093327 -0.021017 0.000187 -0.010552 4 H -0.021047 0.000960 -0.000011 -0.000565 5 C -0.018462 0.000461 -0.010543 0.000187 6 H 0.000460 -0.000005 -0.000561 -0.000011 7 H -0.010547 -0.000564 0.000000 -0.000292 8 H 0.000187 -0.000011 -0.000293 0.000000 9 C 0.438432 -0.049732 -0.044484 -0.044493 10 H -0.042387 0.002275 -0.002379 -0.002382 11 C -0.112826 0.000552 0.387635 0.003387 12 H 0.000556 0.001854 -0.024076 -0.000042 13 C 5.373323 0.397082 0.003385 0.387642 14 H 0.397082 0.474425 -0.000042 -0.024084 15 H 0.003385 -0.000042 0.471750 -0.000062 16 H 0.387642 -0.024084 -0.000062 0.471802 Mulliken atomic charges: 1 1 C -0.225009 2 H 0.207328 3 C -0.433416 4 H 0.223871 5 C -0.433430 6 H 0.223837 7 H 0.218419 8 H 0.218425 9 C -0.224974 10 H 0.207320 11 C -0.433418 12 H 0.223859 13 C -0.433474 14 H 0.223838 15 H 0.218427 16 H 0.218395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017681 3 C 0.008875 5 C 0.008832 9 C -0.017653 11 C 0.008868 13 C 0.008759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373675 2 H 0.467472 3 C -0.980281 4 H 0.401468 5 C -0.980438 6 H 0.401613 7 H 0.531963 8 H 0.531853 9 C -0.373583 10 H 0.467465 11 C -0.980265 12 H 0.401509 13 C -0.980523 14 H 0.401558 15 H 0.531963 16 H 0.531902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093796 2 H 0.000000 3 C -0.046850 4 H 0.000000 5 C -0.046972 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.093882 10 H 0.000000 11 C -0.046793 12 H 0.000000 13 C -0.047063 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6422 ZZ= -36.8773 XY= -0.0271 XZ= -2.0256 YZ= -0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3223 ZZ= 2.0872 XY= -0.0271 XZ= -2.0256 YZ= -0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.0025 ZZZ= 0.0002 XYY= 0.0008 XXY= -0.0005 XXZ= 0.0003 XZZ= 0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5989 YYYY= -308.2508 ZZZZ= -86.4918 XXXY= -0.1847 XXXZ= -13.2381 YYYX= -0.0617 YYYZ= -0.0361 ZZZX= -2.6530 ZZZY= -0.0092 XXYY= -111.4757 XXZZ= -73.4566 YYZZ= -68.8259 XXYZ= -0.0125 YYXZ= -4.0252 ZZXY= -0.0039 N-N= 2.317619686391D+02 E-N=-1.001864678313D+03 KE= 2.312266769030D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.876 -0.024 69.185 -7.403 -0.024 45.874 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 0.000009417 0.000019645 -0.000005768 2 1 0.000001973 0.000000521 -0.000000982 3 6 0.000037783 -0.000035216 -0.000031483 4 1 -0.000042385 -0.000015282 0.000017598 5 6 -0.000066265 -0.000009246 0.000028985 6 1 0.000039143 0.000001534 -0.000018879 7 1 0.000008950 -0.000010495 -0.000001511 8 1 -0.000006809 -0.000006407 -0.000000683 9 6 -0.000009744 -0.000003222 -0.000007918 10 1 -0.000001452 -0.000003499 -0.000000830 11 6 0.000005682 0.000053221 -0.000028522 12 1 -0.000002818 0.000002450 0.000001797 13 6 0.000077178 -0.000009820 0.000031979 14 1 -0.000019077 0.000004300 0.000018787 15 1 -0.000011118 -0.000001029 0.000001368 16 1 -0.000020458 0.000012546 -0.000003938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077178 RMS 0.000023455 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 -1.412433 -0.011101 0.277575 2 1 0 -1.804340 -0.008384 1.279512 3 6 0 -0.957863 1.207054 -0.253339 4 1 0 -0.836916 1.278542 -1.320025 5 6 0 -0.996003 -1.205514 -0.260170 6 1 0 -0.808596 -1.277844 -1.314860 7 1 0 -1.307292 2.120885 0.196788 8 1 0 -1.294168 -2.130611 0.200467 9 6 0 1.412452 -0.002915 -0.277566 10 1 0 1.804395 0.002217 -1.279479 11 6 0 1.003336 -1.199899 0.260110 12 1 0 0.815918 -1.273394 1.314746 13 6 0 0.950459 1.212418 0.253383 14 1 0 0.829726 1.282997 1.320103 15 1 0 1.307155 -2.123156 -0.200541 16 1 0 1.294732 2.128240 -0.196639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.404423 2.131536 0.000000 4 H 2.132305 3.057725 1.075899 0.000000 5 C 1.374484 2.111197 2.412879 2.705390 0.000000 6 H 2.122524 3.055127 2.706257 2.556548 1.073650 7 H 2.136105 2.439904 1.076941 1.797642 3.372038 8 H 2.124208 2.434844 3.385122 3.760758 1.075590 9 C 2.878927 3.573831 2.661391 2.790789 2.692062 10 H 3.573875 4.423971 3.183499 2.933799 3.215561 11 C 2.692487 3.215888 3.146960 3.467856 2.065933 12 H 2.763087 2.909852 3.428966 4.023214 2.401670 13 C 2.660985 3.183114 1.974460 2.382162 3.146243 14 H 2.790847 2.933873 2.382637 3.122177 3.467453 15 H 3.476425 4.042798 4.027827 4.173947 2.479951 16 H 3.482872 4.043319 2.434334 2.554976 4.045419 6 7 8 9 10 6 H 0.000000 7 H 3.753017 0.000000 8 H 1.805327 4.251518 0.000000 9 C 2.763055 3.483180 3.475830 0.000000 10 H 2.909902 4.043602 4.042312 1.075861 0.000000 11 C 2.402021 4.046063 2.479578 1.374498 2.111188 12 H 3.090936 4.156799 2.535527 2.122599 3.055204 13 C 3.428566 2.434329 4.027033 1.404413 2.131539 14 H 4.023062 2.555531 4.173395 2.132061 3.057483 15 H 2.536269 5.000509 2.632060 2.124251 2.434864 16 H 4.156419 2.631609 4.999791 2.135937 2.439729 11 12 13 14 15 11 C 0.000000 12 H 1.073677 0.000000 13 C 2.412906 2.706261 0.000000 14 H 2.705272 2.556433 1.075848 0.000000 15 H 1.075597 1.805410 3.385163 3.760608 0.000000 16 H 3.371949 3.752953 1.076928 1.797546 4.251416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903842 4.0334062 2.4714047 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 231.7607735349 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) = -231.620549801 A.U. after 10 cycles Convg = 0.7776D-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 -0.000043587 -0.003536304 0.000345174 2 1 -0.000047041 -0.000133210 -0.000015293 3 6 0.012711276 0.002341713 0.001510682 4 1 -0.000442246 0.000050550 0.000270000 5 6 -0.012624078 0.001181129 -0.002167295 6 1 0.000531119 0.000163056 0.000477571 7 1 0.000014987 -0.000203994 -0.000167619 8 1 -0.000064591 0.000084189 0.000009824 9 6 0.000059375 -0.003560525 -0.000358606 10 1 0.000049182 -0.000136814 0.000014022 11 6 0.012557229 0.001315074 0.002168207 12 1 -0.000495751 0.000160456 -0.000495373 13 6 -0.012609490 0.002294397 -0.001509874 14 1 0.000380191 0.000072593 -0.000234459 15 1 0.000048234 0.000089453 -0.000009139 16 1 -0.000024809 -0.000181761 0.000162176 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711276 RMS 0.003798624 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 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412392 -0.017761 0.277919 2 1 0 -1.805622 -0.011106 1.279302 3 6 0 -0.934958 1.210849 -0.250040 4 1 0 -0.845833 1.280461 -1.321590 5 6 0 -1.018884 -1.202724 -0.263464 6 1 0 -0.797097 -1.275137 -1.311123 7 1 0 -1.307608 2.119611 0.194245 8 1 0 -1.296084 -2.131659 0.201713 9 6 0 1.412451 -0.009551 -0.277920 10 1 0 1.805700 -0.000487 -1.279277 11 6 0 1.026102 -1.196894 0.263399 12 1 0 0.804725 -1.270724 1.311020 13 6 0 0.927666 1.216157 0.250107 14 1 0 0.838137 1.285128 1.321632 15 1 0 1.308837 -2.124120 -0.201873 16 1 0 1.295031 2.127119 -0.194062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.419918 2.142455 0.000000 4 H 2.136539 3.058427 1.077501 0.000000 5 C 1.360912 2.102151 2.415069 2.704770 0.000000 6 H 2.117696 3.053719 2.706479 2.556084 1.073323 7 H 2.141574 2.442400 1.078010 1.793088 3.366121 8 H 2.118466 2.432607 3.392175 3.763740 1.075244 9 C 2.879021 3.575043 2.645843 2.802361 2.708368 10 H 3.575091 4.425843 3.168260 2.945038 3.233500 11 C 2.708655 3.233699 3.147475 3.486203 2.111773 12 H 2.748239 2.898543 3.409048 4.020388 2.410223 13 C 2.645600 3.168008 1.928612 2.370584 3.147030 14 H 2.802095 2.944736 2.370556 3.134071 3.485752 15 H 3.474484 4.044572 4.019821 4.181811 2.504207 16 H 3.486175 4.044361 2.411543 2.563484 4.055475 6 7 8 9 10 6 H 0.000000 7 H 3.748475 0.000000 8 H 1.808670 4.251292 0.000000 9 C 2.747966 3.486401 3.474126 0.000000 10 H 2.898327 4.044597 4.044290 1.075845 0.000000 11 C 2.410247 4.055883 2.504024 1.360909 2.102144 12 H 3.072700 4.147711 2.526889 2.117692 3.053701 13 C 3.408635 2.411596 4.019363 1.419927 2.142472 14 H 4.019993 2.563510 4.181334 2.136492 3.058384 15 H 2.527086 5.001195 2.636011 2.118471 2.432589 16 H 4.147309 2.631458 5.000771 2.141537 2.442372 11 12 13 14 15 11 C 0.000000 12 H 1.073298 0.000000 13 C 2.415095 2.706516 0.000000 14 H 2.704741 2.556092 1.077468 0.000000 15 H 1.075252 1.808663 3.392202 3.763722 0.000000 16 H 3.366104 3.748468 1.078006 1.793051 4.251269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885731 4.0309013 2.4697723 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 231.7458635128 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) = -231.623966739 A.U. after 11 cycles Convg = 0.3693D-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 -0.000068757 -0.005368647 0.000890672 2 1 -0.000163168 -0.000221527 -0.000041271 3 6 0.022917550 0.004068275 0.003083407 4 1 -0.000507342 0.000099730 0.000549504 5 6 -0.022661187 0.001347590 -0.004390539 6 1 0.000776623 0.000297827 0.001033703 7 1 0.000127077 -0.000394732 -0.000296729 8 1 -0.000352730 0.000136936 -0.000058438 9 6 0.000102424 -0.005354009 -0.000888246 10 1 0.000161377 -0.000219606 0.000040560 11 6 0.022634366 0.001498477 0.004367538 12 1 -0.000782467 0.000293862 -0.001015922 13 6 -0.022910772 0.003955162 -0.003105704 14 1 0.000502187 0.000106377 -0.000525303 15 1 0.000346229 0.000144243 0.000059385 16 1 -0.000121411 -0.000389961 0.000297383 ------------------------------------------------------------------- Cartesian Forces: Max 0.022917550 RMS 0.006822705 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 50 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # 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 -1.412325 -0.023391 0.278663 2 1 0 -1.808195 -0.013299 1.278915 3 6 0 -0.911850 1.214670 -0.246414 4 1 0 -0.850956 1.282096 -1.321147 5 6 0 -1.041851 -1.200937 -0.267155 6 1 0 -0.786833 -1.272386 -1.306537 7 1 0 -1.306533 2.118121 0.191868 8 1 0 -1.301821 -2.132458 0.201610 9 6 0 1.412420 -0.015169 -0.278663 10 1 0 1.808248 -0.002656 -1.278905 11 6 0 1.049040 -1.194955 0.267085 12 1 0 0.794416 -1.268014 1.306462 13 6 0 0.904557 1.219864 0.246479 14 1 0 0.843252 1.286813 1.321234 15 1 0 1.314541 -2.124869 -0.201768 16 1 0 1.293991 2.125657 -0.191669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.434913 2.153595 0.000000 4 H 2.139818 3.058542 1.078567 0.000000 5 C 1.349735 2.094779 2.419192 2.704217 0.000000 6 H 2.112839 3.051728 2.706463 2.555328 1.072592 7 H 2.145879 2.444645 1.078930 1.787653 3.361087 8 H 2.113366 2.430604 3.399422 3.765800 1.074736 9 C 2.879212 3.577487 2.629786 2.809366 2.725734 10 H 3.577504 4.429584 3.153863 2.953598 3.253088 11 C 2.725989 3.253291 3.148820 3.502606 2.158072 12 H 2.734074 2.889403 3.389172 4.014304 2.419225 13 C 2.629573 3.153670 1.882101 2.354390 3.148428 14 H 2.809130 2.953346 2.354380 3.138876 3.502213 15 H 3.476035 4.050016 4.013892 4.189248 2.531899 16 H 3.487658 4.044911 2.387180 2.566732 4.065475 6 7 8 9 10 6 H 0.000000 7 H 3.743107 0.000000 8 H 1.810923 4.250593 0.000000 9 C 2.733831 3.487840 3.475727 0.000000 10 H 2.889191 4.045087 4.049754 1.075788 0.000000 11 C 2.419238 4.065816 2.531748 1.349734 2.094769 12 H 3.054199 4.137900 2.522334 2.112859 3.051738 13 C 3.388801 2.387209 4.013500 1.434923 2.153604 14 H 4.013958 2.566732 4.188832 2.139809 3.058541 15 H 2.522502 5.002794 2.647285 2.113369 2.430588 16 H 4.137567 2.628665 5.002445 2.145863 2.444639 11 12 13 14 15 11 C 0.000000 12 H 1.072603 0.000000 13 C 2.419225 2.706516 0.000000 14 H 2.704211 2.555337 1.078582 0.000000 15 H 1.074734 1.810936 3.399449 3.765797 0.000000 16 H 3.361090 3.743124 1.078932 1.787652 4.250588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848398 4.0268329 2.4667827 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 231.7192957426 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) = -231.628960900 A.U. after 11 cycles Convg = 0.3440D-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 0.000070895 -0.005670661 0.001302136 2 1 -0.000310408 -0.000210064 -0.000060807 3 6 0.029343255 0.004646840 0.004652514 4 1 -0.000332698 0.000126898 0.000512269 5 6 -0.029177794 0.001174835 -0.005796033 6 1 0.000852873 0.000315234 0.001130884 7 1 0.000334213 -0.000409563 -0.000310968 8 1 -0.000907867 -0.000002574 -0.000152722 9 6 -0.000040491 -0.005658543 -0.001302324 10 1 0.000311010 -0.000207463 0.000060375 11 6 0.029146515 0.001363701 0.005801494 12 1 -0.000851953 0.000311976 -0.001137991 13 6 -0.029345377 0.004498204 -0.004640046 14 1 0.000331251 0.000129883 -0.000522319 15 1 0.000906473 0.000002567 0.000151503 16 1 -0.000329897 -0.000411269 0.000312034 ------------------------------------------------------------------- Cartesian Forces: Max 0.029345377 RMS 0.008724788 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 50 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94275 # 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 -1.412175 -0.027868 0.279655 2 1 0 -1.811657 -0.014718 1.278376 3 6 0 -0.888739 1.218120 -0.242451 4 1 0 -0.852951 1.283363 -1.319512 5 6 0 -1.065004 -1.199922 -0.271214 6 1 0 -0.778364 -1.269963 -1.301768 7 1 0 -1.303180 2.116558 0.189949 8 1 0 -1.312106 -2.133263 0.199997 9 6 0 1.412293 -0.019638 -0.279655 10 1 0 1.811716 -0.004047 -1.278366 11 6 0 1.072171 -1.193793 0.271142 12 1 0 0.785949 -1.265631 1.301685 13 6 0 0.881444 1.223193 0.242520 14 1 0 0.845218 1.288106 1.319584 15 1 0 1.324816 -2.125602 -0.200162 16 1 0 1.290670 2.124085 -0.189745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.448815 2.164390 0.000000 4 H 2.142286 3.058293 1.079628 0.000000 5 C 1.340782 2.088882 2.424629 2.703812 0.000000 6 H 2.108415 3.049668 2.706453 2.554476 1.071966 7 H 2.149067 2.446540 1.079779 1.781963 3.356850 8 H 2.109277 2.429133 3.406871 3.767368 1.074348 9 C 2.879326 3.580691 2.613079 2.812552 2.744111 10 H 3.580708 4.434623 3.139947 2.959657 3.274140 11 C 2.744345 3.274325 3.150599 3.517468 2.204928 12 H 2.721829 2.883208 3.370157 4.006750 2.429889 13 C 2.612895 3.139780 1.835421 2.334886 3.150250 14 H 2.812306 2.959398 2.334836 3.138253 3.517083 15 H 3.481642 4.059479 4.010248 4.197220 2.563820 16 H 3.486632 4.044044 2.360799 2.564819 4.074906 6 7 8 9 10 6 H 0.000000 7 H 3.737536 0.000000 8 H 1.812585 4.249843 0.000000 9 C 2.721581 3.486784 3.481355 0.000000 10 H 2.882985 4.044192 4.059234 1.075734 0.000000 11 C 2.429883 4.075207 2.563678 1.340784 2.088875 12 H 3.037279 4.127908 2.523557 2.108422 3.049665 13 C 3.369809 2.360815 4.009897 1.448826 2.164397 14 H 4.006398 2.564766 4.196819 2.142274 3.058288 15 H 2.523692 5.005444 2.667123 2.109278 2.429113 16 H 4.127596 2.621503 5.005132 2.149052 2.446534 11 12 13 14 15 11 C 0.000000 12 H 1.071962 0.000000 13 C 2.424669 2.706510 0.000000 14 H 2.703805 2.554488 1.079627 0.000000 15 H 1.074349 1.812587 3.406901 3.767366 0.000000 16 H 3.356854 3.737550 1.079779 1.781954 4.249837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803264 4.0206779 2.4627026 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 231.6843297566 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) = -231.634829824 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 0.000282256 -0.004813514 0.001674821 2 1 -0.000457760 -0.000116447 -0.000085801 3 6 0.031968014 0.004383321 0.005644510 4 1 0.000027788 0.000115135 0.000539753 5 6 -0.032339023 0.000606712 -0.006692336 6 1 0.000697370 0.000262978 0.001109673 7 1 0.000594961 -0.000344951 -0.000248260 8 1 -0.001615225 -0.000119893 -0.000308975 9 6 -0.000256991 -0.004805815 -0.001674144 10 1 0.000457077 -0.000112977 0.000085472 11 6 0.032319870 0.000811998 0.006686591 12 1 -0.000701406 0.000259704 -0.001106730 13 6 -0.031974498 0.004214585 -0.005644202 14 1 -0.000026629 0.000116249 -0.000538175 15 1 0.001615176 -0.000109674 0.000308775 16 1 -0.000590977 -0.000347411 0.000249026 ------------------------------------------------------------------- Cartesian Forces: Max 0.032339023 RMS 0.009562392 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 50 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25695 # 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 -1.411897 -0.031178 0.280867 2 1 0 -1.816135 -0.015138 1.277597 3 6 0 -0.865974 1.221054 -0.238215 4 1 0 -0.851536 1.284261 -1.316772 5 6 0 -1.088397 -1.199576 -0.275614 6 1 0 -0.772291 -1.268094 -1.297066 7 1 0 -1.297428 2.115098 0.188573 8 1 0 -1.327972 -2.134008 0.196672 9 6 0 1.412033 -0.022944 -0.280867 10 1 0 1.816183 -0.004435 -1.277591 11 6 0 1.095552 -1.193300 0.275540 12 1 0 0.779841 -1.263789 1.296985 13 6 0 0.858675 1.226005 0.238285 14 1 0 0.843821 1.289006 1.316853 15 1 0 1.340682 -2.126244 -0.196834 16 1 0 1.284941 2.122601 -0.188365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.461357 2.174549 0.000000 4 H 2.144022 3.057717 1.080503 0.000000 5 C 1.333970 2.084457 2.431115 2.703620 0.000000 6 H 2.104501 3.047687 2.706621 2.553660 1.071439 7 H 2.151308 2.448047 1.080563 1.776281 3.353540 8 H 2.106187 2.428232 3.414529 3.768562 1.074063 9 C 2.879269 3.584681 2.595894 2.811695 2.763447 10 H 3.584690 4.441040 3.126674 2.962937 3.296803 11 C 2.763667 3.296984 3.152877 3.530569 2.252431 12 H 2.712110 2.880728 3.352610 3.998209 2.442847 13 C 2.595731 3.126533 1.789271 2.312232 3.152559 14 H 2.811479 2.962717 2.312196 3.132129 3.530221 15 H 3.492018 4.073845 4.009420 4.206142 2.601028 16 H 3.483085 4.041738 2.332747 2.557470 4.083774 6 7 8 9 10 6 H 0.000000 7 H 3.732141 0.000000 8 H 1.813792 4.249223 0.000000 9 C 2.711886 3.483214 3.491741 0.000000 10 H 2.880523 4.041860 4.073603 1.075704 0.000000 11 C 2.442851 4.084044 2.600888 1.333972 2.084448 12 H 3.022951 4.118313 2.531964 2.104514 3.047691 13 C 3.352295 2.332753 4.009095 1.461369 2.174554 14 H 3.997893 2.557419 4.205771 2.144012 3.057714 15 H 2.532112 5.009706 2.697522 2.106187 2.428212 16 H 4.118037 2.609746 5.009420 2.151296 2.448042 11 12 13 14 15 11 C 0.000000 12 H 1.071444 0.000000 13 C 2.431159 2.706684 0.000000 14 H 2.703617 2.553674 1.080508 0.000000 15 H 1.074063 1.813799 3.414563 3.768561 0.000000 16 H 3.353547 3.732162 1.080564 1.776274 4.249219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755166 4.0116923 2.4574380 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 231.6383068305 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) = -231.640984783 A.U. after 11 cycles Convg = 0.2395D-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 0.000511479 -0.003501265 0.001877354 2 1 -0.000572712 0.000031033 -0.000120263 3 6 0.031348705 0.003543058 0.006056256 4 1 0.000395896 0.000074619 0.000495893 5 6 -0.032994969 0.000137381 -0.007039922 6 1 0.000399355 0.000144436 0.000987021 7 1 0.000834782 -0.000247939 -0.000156520 8 1 -0.002344366 -0.000208969 -0.000479207 9 6 -0.000494628 -0.003495535 -0.001878024 10 1 0.000571975 0.000034953 0.000120039 11 6 0.032977713 0.000343791 0.007040918 12 1 -0.000399617 0.000143246 -0.000989930 13 6 -0.031351504 0.003374694 -0.006050145 14 1 -0.000395474 0.000073307 -0.000498815 15 1 0.002345237 -0.000194798 0.000478897 16 1 -0.000831872 -0.000252012 0.000156449 ------------------------------------------------------------------- Cartesian Forces: Max 0.032994969 RMS 0.009560451 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 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57115 # 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 -1.411484 -0.033437 0.282232 2 1 0 -1.821610 -0.014329 1.276504 3 6 0 -0.844058 1.223358 -0.233868 4 1 0 -0.847170 1.284679 -1.313348 5 6 0 -1.112179 -1.199678 -0.280293 6 1 0 -0.769036 -1.267090 -1.292607 7 1 0 -1.289437 2.113837 0.187708 8 1 0 -1.350263 -2.134548 0.191530 9 6 0 1.411630 -0.025200 -0.282233 10 1 0 1.821650 -0.003589 -1.276498 11 6 0 1.119324 -1.193254 0.280218 12 1 0 0.776583 -1.262798 1.292521 13 6 0 0.836758 1.228191 0.233940 14 1 0 0.839453 1.289409 1.313426 15 1 0 1.362972 -2.126645 -0.191693 16 1 0 1.276970 2.121300 -0.187501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.472367 2.183735 0.000000 4 H 2.145170 3.056843 1.081225 0.000000 5 C 1.328960 2.081336 2.438267 2.703602 0.000000 6 H 2.101132 3.045923 2.707191 2.553049 1.071014 7 H 2.152816 2.449036 1.081222 1.770953 3.351094 8 H 2.103959 2.427893 3.422388 3.769466 1.073910 9 C 2.879004 3.589376 2.578637 2.807340 2.783706 10 H 3.589385 4.448739 3.114237 2.963712 3.321206 11 C 2.783912 3.321376 3.155815 3.542132 2.300831 12 H 2.705485 2.882626 3.337261 3.989581 2.458689 13 C 2.578494 3.114115 1.744709 2.287554 3.155525 14 H 2.807134 2.963503 2.287507 3.121643 3.541803 15 H 3.507667 4.093780 4.011892 4.216630 2.644521 16 H 3.477259 4.037997 2.303739 2.545473 4.092132 6 7 8 9 10 6 H 0.000000 7 H 3.727307 0.000000 8 H 1.814654 4.248822 0.000000 9 C 2.705264 3.477368 3.507400 0.000000 10 H 2.882420 4.038100 4.093547 1.075708 0.000000 11 C 2.458685 4.092375 2.644383 1.328963 2.081329 12 H 3.011949 4.109831 2.548647 2.101138 3.045920 13 C 3.336966 2.303738 4.011592 1.472379 2.183739 14 H 3.989277 2.545406 4.216277 2.145160 3.056838 15 H 2.548784 5.016065 2.740176 2.103957 2.427870 16 H 4.109572 2.593700 5.015801 2.152805 2.449029 11 12 13 14 15 11 C 0.000000 12 H 1.071011 0.000000 13 C 2.438315 2.707256 0.000000 14 H 2.703602 2.553067 1.081224 0.000000 15 H 1.073911 1.814656 3.422424 3.769467 0.000000 16 H 3.351101 3.727327 1.081223 1.770944 4.248818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5710958 3.9986458 2.4507924 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 231.5761159381 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) = -231.646994069 A.U. after 11 cycles Convg = 0.1854D-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 0.000656405 -0.002196353 0.001892656 2 1 -0.000644588 0.000188494 -0.000165293 3 6 0.028228330 0.002387215 0.005816879 4 1 0.000654306 0.000019971 0.000403404 5 6 -0.032028782 -0.000067173 -0.006896064 6 1 0.000050748 -0.000008530 0.000797589 7 1 0.000952385 -0.000129310 -0.000066608 8 1 -0.002968487 -0.000226710 -0.000630670 9 6 -0.000646697 -0.002193669 -0.001892592 10 1 0.000642623 0.000192713 0.000165108 11 6 0.032017991 0.000132883 0.006891079 12 1 -0.000052831 -0.000008119 -0.000795106 13 6 -0.028227709 0.002234198 -0.005815705 14 1 -0.000652504 0.000017128 -0.000401972 15 1 0.002969403 -0.000208549 0.000630699 16 1 -0.000950593 -0.000134188 0.000066597 ------------------------------------------------------------------- Cartesian Forces: Max 0.032028782 RMS 0.008966933 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 50 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88532 # 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 -1.410999 -0.034800 0.283679 2 1 0 -1.828088 -0.012150 1.275009 3 6 0 -0.823666 1.224942 -0.229657 4 1 0 -0.840599 1.284513 -1.309666 5 6 0 -1.136621 -1.199990 -0.285190 6 1 0 -0.768971 -1.267232 -1.288536 7 1 0 -1.279976 2.112800 0.187179 8 1 0 -1.379577 -2.134613 0.184613 9 6 0 1.411151 -0.026561 -0.283680 10 1 0 1.828106 -0.001367 -1.275006 11 6 0 1.143759 -1.193414 0.285113 12 1 0 0.776498 -1.262932 1.288452 13 6 0 0.816367 1.229664 0.229730 14 1 0 0.832905 1.289214 1.309751 15 1 0 1.392283 -2.126530 -0.184773 16 1 0 1.267524 2.120215 -0.186973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 C 1.481696 2.191638 0.000000 4 H 2.145855 3.055653 1.081783 0.000000 5 C 1.325354 2.079258 2.445674 2.703689 0.000000 6 H 2.098320 3.044458 2.708348 2.552838 1.070696 7 H 2.153757 2.449330 1.081787 1.766255 3.349368 8 H 2.102383 2.427957 3.430344 3.770118 1.073901 9 C 2.878626 3.594772 2.561950 2.800346 2.805009 10 H 3.594776 4.457628 3.102981 2.962546 3.347542 11 C 2.805204 3.347708 3.159777 3.552621 2.350621 12 H 2.702409 2.889377 3.324860 3.981795 2.477969 13 C 2.561823 3.102878 1.703165 2.262363 3.159513 14 H 2.800168 2.962370 2.262329 3.108372 3.552324 15 H 3.528904 4.119751 4.018060 4.229227 2.695164 16 H 3.469882 4.033259 2.275173 2.530418 4.100405 6 7 8 9 10 6 H 0.000000 7 H 3.723369 0.000000 8 H 1.815312 4.248582 0.000000 9 C 2.702208 3.469977 3.528646 0.000000 10 H 2.889188 4.033344 4.119521 1.075739 0.000000 11 C 2.477974 4.100626 2.695028 1.325356 2.079249 12 H 3.004889 4.103346 2.574285 2.098331 3.044460 13 C 3.324593 2.275169 4.017781 1.481708 2.191640 14 H 3.981522 2.530360 4.228901 2.145846 3.055650 15 H 2.574432 5.025060 2.796375 2.102381 2.427934 16 H 4.103114 2.574839 5.024816 2.153748 2.449323 11 12 13 14 15 11 C 0.000000 12 H 1.070701 0.000000 13 C 2.445722 2.708415 0.000000 14 H 2.703693 2.552858 1.081787 0.000000 15 H 1.073901 1.815319 3.430383 3.770121 0.000000 16 H 3.349376 3.723394 1.081788 1.766249 4.248577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5677643 3.9797029 2.4423501 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 231.4845782482 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) = -231.652568655 A.U. after 11 cycles Convg = 0.1616D-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 0.000599237 -0.001135411 0.001741613 2 1 -0.000671299 0.000323181 -0.000212256 3 6 0.023358364 0.001189174 0.005004720 4 1 0.000742530 -0.000042585 0.000260926 5 6 -0.030110830 -0.000028848 -0.006369258 6 1 -0.000282197 -0.000163433 0.000584213 7 1 0.000922306 -0.000035096 -0.000014606 8 1 -0.003400357 -0.000147581 -0.000746758 9 6 -0.000595272 -0.001132396 -0.001742671 10 1 0.000669186 0.000327472 0.000212087 11 6 0.030098162 0.000157559 0.006370596 12 1 0.000284095 -0.000160808 -0.000586887 13 6 -0.023352204 0.001062057 -0.004999579 14 1 -0.000741202 -0.000046158 -0.000262909 15 1 0.003400801 -0.000127170 0.000746602 16 1 -0.000921320 -0.000039958 0.000014167 ------------------------------------------------------------------- Cartesian Forces: Max 0.030110830 RMS 0.008005131 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 50 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19945 # 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 -1.410616 -0.035432 0.285128 2 1 0 -1.835516 -0.008556 1.273078 3 6 0 -0.805645 1.225745 -0.225913 4 1 0 -0.832999 1.283598 -1.306254 5 6 0 -1.162046 -1.200293 -0.290240 6 1 0 -0.772398 -1.268723 -1.284967 7 1 0 -1.270133 2.111923 0.186670 8 1 0 -1.416153 -2.133816 0.176099 9 6 0 1.410770 -0.027191 -0.285130 10 1 0 1.835511 0.002275 -1.273075 11 6 0 1.169176 -1.193559 0.290162 12 1 0 0.779941 -1.264395 1.284878 13 6 0 0.798352 1.230369 0.225989 14 1 0 0.825316 1.288264 1.306336 15 1 0 1.428848 -2.125508 -0.176260 16 1 0 1.257694 2.119285 -0.186466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075782 0.000000 3 C 1.489201 2.197978 0.000000 4 H 2.146154 3.054120 1.082234 0.000000 5 C 1.322775 2.077922 2.452921 2.703751 0.000000 6 H 2.096073 3.043326 2.710179 2.553128 1.070509 7 H 2.154197 2.448748 1.082259 1.762393 3.348119 8 H 2.101221 2.428159 3.438166 3.770431 1.074015 9 C 2.878450 3.600934 2.546733 2.792017 2.827645 10 H 3.600939 4.467600 3.093402 2.960377 3.376016 11 C 2.827827 3.376171 3.165325 3.562801 2.402396 12 H 2.703403 2.901359 3.316228 3.975903 2.501283 13 C 2.546623 3.093314 1.666447 2.238729 3.165086 14 H 2.791851 2.960215 2.238689 3.094455 3.562524 15 H 3.555819 4.151884 4.028191 4.244389 2.753497 16 H 3.461948 4.028142 2.248853 2.514616 4.109198 6 7 8 9 10 6 H 0.000000 7 H 3.720513 0.000000 8 H 1.815908 4.248262 0.000000 9 C 2.703201 3.462028 3.555572 0.000000 10 H 2.901167 4.028212 4.151664 1.075783 0.000000 11 C 2.501277 4.109398 2.753365 1.322778 2.077915 12 H 3.002311 4.099803 2.609236 2.096078 3.043321 13 C 3.315977 2.248847 4.027935 1.489213 2.197978 14 H 3.975641 2.514552 4.244084 2.146146 3.054116 15 H 2.609367 5.037066 2.866750 2.101218 2.428135 16 H 4.099582 2.555229 5.036842 2.154188 2.448738 11 12 13 14 15 11 C 0.000000 12 H 1.070505 0.000000 13 C 2.452969 2.710246 0.000000 14 H 2.703756 2.553153 1.082233 0.000000 15 H 1.074015 1.815907 3.438203 3.770436 0.000000 16 H 3.348125 3.720537 1.082260 1.762387 4.248255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661548 3.9525686 2.4314981 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 231.3412196111 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) = -231.657544226 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 0.000245952 -0.000382776 0.001476464 2 1 -0.000660224 0.000415124 -0.000248283 3 6 0.017599083 0.000135362 0.003780152 4 1 0.000683162 -0.000106804 0.000118038 5 6 -0.027669093 0.000138749 -0.005597987 6 1 -0.000573512 -0.000293275 0.000391149 7 1 0.000755772 0.000020605 -0.000007664 8 1 -0.003594694 0.000021946 -0.000818573 9 6 -0.000245400 -0.000379685 -0.001476546 10 1 0.000657139 0.000419176 0.000248154 11 6 0.027660921 0.000310870 0.005592554 12 1 0.000572748 -0.000289326 -0.000387721 13 6 -0.017589667 0.000039922 -0.003779012 14 1 -0.000680615 -0.000110107 -0.000116778 15 1 0.003593864 0.000043647 0.000818598 16 1 -0.000755435 0.000016573 0.000007457 ------------------------------------------------------------------- Cartesian Forces: Max 0.027669093 RMS 0.006888539 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 50 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51347 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410663 -0.035486 0.286492 2 1 0 -1.843835 -0.003627 1.270741 3 6 0 -0.790912 1.225744 -0.222988 4 1 0 -0.825504 1.281759 -1.303545 5 6 0 -1.188634 -1.200412 -0.295338 6 1 0 -0.779656 -1.271647 -1.281974 7 1 0 -1.261249 2.111088 0.185784 8 1 0 -1.459569 -2.131731 0.166365 9 6 0 1.410816 -0.027240 -0.286494 10 1 0 1.843794 0.007255 -1.270740 11 6 0 1.195757 -1.193513 0.295258 12 1 0 0.787188 -1.267267 1.281887 13 6 0 0.783628 1.230288 0.223067 14 1 0 0.817858 1.286390 1.303634 15 1 0 1.472245 -2.123161 -0.166522 16 1 0 1.248819 2.118403 -0.185584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.494778 2.202550 0.000000 4 H 2.146104 3.052239 1.082560 0.000000 5 C 1.320938 2.077062 2.459603 2.703612 0.000000 6 H 2.094362 3.042484 2.712663 2.553909 1.070415 7 H 2.154123 2.447153 1.082657 1.759477 3.347056 8 H 2.100254 2.428196 3.445481 3.770224 1.074212 9 C 2.879084 3.608086 2.534089 2.783702 2.851938 10 H 3.608086 4.478599 3.086125 2.958139 3.406682 11 C 2.852110 3.406833 3.173048 3.573324 2.456455 12 H 2.708994 2.918765 3.312122 3.972753 2.529028 13 C 2.533993 3.086053 1.636508 2.218670 3.172832 14 H 2.783566 2.958012 2.218647 3.081889 3.573081 15 H 3.588142 4.189813 4.042305 4.262154 2.819279 16 H 3.454698 4.023481 2.226823 2.500526 4.119194 6 7 8 9 10 6 H 0.000000 7 H 3.718755 0.000000 8 H 1.816511 4.247496 0.000000 9 C 2.708819 3.454768 3.587906 0.000000 10 H 2.918597 4.023539 4.189599 1.075825 0.000000 11 C 2.529036 4.119375 2.819152 1.320939 2.077052 12 H 3.004731 4.100100 2.653225 2.094373 3.042487 13 C 3.311900 2.226818 4.042069 1.494789 2.202548 14 H 3.972528 2.500480 4.261878 2.146097 3.052234 15 H 2.653369 5.052225 2.950664 2.100251 2.428172 16 H 4.099906 2.537402 5.052017 2.154115 2.447142 11 12 13 14 15 11 C 0.000000 12 H 1.070423 0.000000 13 C 2.459649 2.712728 0.000000 14 H 2.703618 2.553934 1.082564 0.000000 15 H 1.074212 1.816521 3.445518 3.770229 0.000000 16 H 3.347061 3.718782 1.082658 1.759473 4.247488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667950 3.9151322 2.4175944 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 231.1185711459 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) = -231.661875641 A.U. after 11 cycles Convg = 0.1844D-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 -0.000419096 0.000071749 0.001144826 2 1 -0.000619805 0.000456562 -0.000262781 3 6 0.012002503 -0.000644603 0.002458982 4 1 0.000529368 -0.000165687 -0.000021128 5 6 -0.025009313 0.000321564 -0.004673926 6 1 -0.000796244 -0.000380596 0.000213796 7 1 0.000521954 0.000032476 -0.000041820 8 1 -0.003541757 0.000247508 -0.000843115 9 6 0.000417679 0.000079639 -0.001146397 10 1 0.000617354 0.000460459 0.000262590 11 6 0.024995615 0.000475002 0.004678349 12 1 0.000801174 -0.000374923 -0.000218547 13 6 -0.011989480 -0.000709268 -0.002453821 14 1 -0.000527800 -0.000168235 0.000018790 15 1 0.003539519 0.000268603 0.000842935 16 1 -0.000521672 0.000029752 0.000041268 ------------------------------------------------------------------- Cartesian Forces: Max 0.025009313 RMS 0.005825339 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 50 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82735 # 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 -1.411580 -0.035124 0.287669 2 1 0 -1.852808 0.002380 1.268155 3 6 0 -0.779959 1.224986 -0.221116 4 1 0 -0.819144 1.278865 -1.301903 5 6 0 -1.216222 -1.200224 -0.300315 6 1 0 -0.790820 -1.275910 -1.279627 7 1 0 -1.254385 2.110184 0.184141 8 1 0 -1.508094 -2.128084 0.156070 9 6 0 1.411729 -0.026868 -0.287673 10 1 0 1.852733 0.013320 -1.268155 11 6 0 1.223333 -1.193156 0.300235 12 1 0 0.798404 -1.271456 1.279535 13 6 0 0.772689 1.229472 0.221198 14 1 0 0.811517 1.283468 1.301988 15 1 0 1.520735 -2.119220 -0.156230 16 1 0 1.241967 2.117463 -0.183945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.498561 2.205380 0.000000 4 H 2.145760 3.050094 1.082838 0.000000 5 C 1.319601 2.076439 2.465410 2.703096 0.000000 6 H 2.093157 3.041881 2.715703 2.555029 1.070396 7 H 2.153550 2.444593 1.083000 1.757513 3.345886 8 H 2.099313 2.427847 3.451888 3.769302 1.074431 9 C 2.881347 3.616444 2.524889 2.776760 2.878029 10 H 3.616445 4.490438 3.081476 2.956632 3.439170 11 C 2.878187 3.439306 3.183143 3.584613 2.512397 12 H 2.719622 2.941380 3.312916 3.972961 2.561195 13 C 2.524808 3.081414 1.614428 2.203681 3.182950 14 H 2.776632 2.956511 2.203648 3.072349 3.584386 15 H 3.624772 4.232122 4.059694 4.281890 2.890717 16 H 3.449256 4.019926 2.210448 2.490233 4.130773 6 7 8 9 10 6 H 0.000000 7 H 3.717948 0.000000 8 H 1.817116 4.245948 0.000000 9 C 2.719431 3.449314 3.624553 0.000000 10 H 2.941194 4.019973 4.231925 1.075846 0.000000 11 C 2.561177 4.130935 2.890600 1.319605 2.076434 12 H 3.012468 4.104793 2.704796 2.093157 3.041872 13 C 3.312699 2.210443 4.059483 1.498570 2.205378 14 H 3.972736 2.490180 4.281636 2.145753 3.050089 15 H 2.704899 5.070010 3.044900 2.099308 2.427823 16 H 4.104598 2.523354 5.069825 2.153540 2.444579 11 12 13 14 15 11 C 0.000000 12 H 1.070385 0.000000 13 C 2.465452 2.715765 0.000000 14 H 2.703103 2.555056 1.082835 0.000000 15 H 1.074431 1.817109 3.451921 3.769307 0.000000 16 H 3.345890 3.717970 1.083001 1.757508 4.245935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699792 3.8668544 2.4004119 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 230.7990496476 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) = -231.665616972 A.U. after 11 cycles Convg = 0.1812D-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 -0.001273140 0.000327933 0.000808310 2 1 -0.000569208 0.000450185 -0.000245392 3 6 0.007520014 -0.001119005 0.001313192 4 1 0.000374550 -0.000209751 -0.000095349 5 6 -0.022341778 0.000408712 -0.003717169 6 1 -0.000943520 -0.000409116 0.000054958 7 1 0.000311877 0.000010531 -0.000098771 8 1 -0.003289089 0.000472743 -0.000819555 9 6 0.001271161 0.000338094 -0.000807712 10 1 0.000565666 0.000453379 0.000245316 11 6 0.022337749 0.000548133 0.003707279 12 1 0.000940738 -0.000403238 -0.000047149 13 6 -0.007506936 -0.001158423 -0.001313892 14 1 -0.000371458 -0.000211463 0.000097630 15 1 0.003285227 0.000492407 0.000819540 16 1 -0.000311852 0.000008880 0.000098765 ------------------------------------------------------------------- Cartesian Forces: Max 0.022341778 RMS 0.004952221 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 50 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 = 0.31383 NET REACTION COORDINATE UP TO THIS POINT = 3.14118 # 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 -1.413748 -0.034477 0.288586 2 1 0 -1.862219 0.009103 1.265526 3 6 0 -0.772400 1.223583 -0.220258 4 1 0 -0.814026 1.274943 -1.301283 5 6 0 -1.244373 -1.199707 -0.304986 6 1 0 -0.805661 -1.281147 -1.277957 7 1 0 -1.249700 2.109164 0.181545 8 1 0 -1.559223 -2.122879 0.145935 9 6 0 1.413895 -0.026204 -0.288590 10 1 0 1.862095 0.020097 -1.265529 11 6 0 1.251476 -1.192464 0.304902 12 1 0 0.813214 -1.276592 1.277871 13 6 0 0.765146 1.228029 0.220342 14 1 0 0.806455 1.279523 1.301378 15 1 0 1.571825 -2.113710 -0.146086 16 1 0 1.237287 2.116421 -0.181354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.500988 2.206858 0.000000 4 H 2.145211 3.047879 1.083044 0.000000 5 C 1.318627 2.075925 2.470277 2.702165 0.000000 6 H 2.092370 3.041442 2.719100 2.556210 1.070407 7 H 2.152572 2.441404 1.083289 1.756279 3.344453 8 H 2.098317 2.427064 3.457166 3.767619 1.074574 9 C 2.885960 3.626217 2.519230 2.771672 2.905816 10 H 3.626211 4.502986 3.079210 2.955934 3.472853 11 C 2.905963 3.472990 3.195176 3.596418 2.569295 12 H 2.735122 2.968351 3.318047 3.976213 2.597116 13 C 2.519158 3.079162 1.599436 2.193474 3.195002 14 H 2.771578 2.955854 2.193465 3.065913 3.596231 15 H 3.664123 4.276873 4.079021 4.302294 2.965067 16 H 3.446040 4.017610 2.199435 2.483991 4.143745 6 7 8 9 10 6 H 0.000000 7 H 3.717731 0.000000 8 H 1.817646 4.243496 0.000000 9 C 2.734987 3.446094 3.663917 0.000000 10 H 2.968217 4.017648 4.276681 1.075842 0.000000 11 C 2.597137 4.143892 2.964958 1.318626 2.075913 12 H 3.025397 4.113500 2.761510 2.092388 3.041453 13 C 3.317876 2.199433 4.078825 1.500996 2.206855 14 H 3.976043 2.483969 4.302072 2.145205 3.047874 15 H 2.761654 5.089303 3.144651 2.098315 2.427043 16 H 4.113349 2.513334 5.089131 2.152564 2.441392 11 12 13 14 15 11 C 0.000000 12 H 1.070429 0.000000 13 C 2.470315 2.719156 0.000000 14 H 2.702171 2.556232 1.083050 0.000000 15 H 1.074573 1.817667 3.457198 3.767621 0.000000 16 H 3.344453 3.717756 1.083289 1.756277 4.243485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757076 3.8095101 2.3803883 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 230.3896281773 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) = -231.668867297 A.U. after 10 cycles Convg = 0.9534D-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 -0.002096151 0.000466926 0.000498370 2 1 -0.000519838 0.000412970 -0.000201559 3 6 0.004521740 -0.001360921 0.000499206 4 1 0.000253817 -0.000234254 -0.000134541 5 6 -0.019834640 0.000425799 -0.002811689 6 1 -0.001001167 -0.000384134 -0.000099694 7 1 0.000178375 -0.000018593 -0.000159376 8 1 -0.002928029 0.000622355 -0.000744629 9 6 0.002093727 0.000484797 -0.000501221 10 1 0.000518521 0.000416611 0.000201249 11 6 0.019815912 0.000544618 0.002826848 12 1 0.001012238 -0.000376854 0.000086129 13 6 -0.004507274 -0.001384401 -0.000492952 14 1 -0.000252977 -0.000235313 0.000130716 15 1 0.002923369 0.000639640 0.000744391 16 1 -0.000177623 -0.000019247 0.000158752 ------------------------------------------------------------------- Cartesian Forces: Max 0.019834640 RMS 0.004281554 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 50 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.45511 # 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 -1.417332 -0.033625 0.289217 2 1 0 -1.871913 0.016251 1.263022 3 6 0 -0.767241 1.221649 -0.220229 4 1 0 -0.809901 1.270096 -1.301548 5 6 0 -1.272737 -1.198898 -0.309216 6 1 0 -0.823477 -1.286840 -1.276933 7 1 0 -1.246524 2.108078 0.177927 8 1 0 -1.610880 -2.116397 0.136455 9 6 0 1.417473 -0.025326 -0.289225 10 1 0 1.871754 0.027312 -1.263026 11 6 0 1.279820 -1.191484 0.309137 12 1 0 0.831166 -1.282176 1.276838 13 6 0 0.760007 1.226070 0.220315 14 1 0 0.802342 1.274659 1.301632 15 1 0 1.623415 -2.106913 -0.136621 16 1 0 1.234128 2.115320 -0.177737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.502620 2.207560 0.000000 4 H 2.144572 3.045819 1.083244 0.000000 5 C 1.317912 2.075460 2.474368 2.700901 0.000000 6 H 2.091899 3.041158 2.722555 2.557091 1.070535 7 H 2.151384 2.438090 1.083511 1.755477 3.342767 8 H 2.097316 2.426000 3.461431 3.765335 1.074601 9 C 2.893230 3.637480 2.516482 2.768413 2.935115 10 H 3.637480 4.516202 3.078662 2.955887 3.507301 11 C 2.935245 3.507412 3.208410 3.608408 2.626397 12 H 2.754999 2.998790 3.326448 3.981867 2.636079 13 C 2.516423 3.078621 1.589523 2.186919 3.208258 14 H 2.768310 2.955794 2.186884 3.062008 3.608222 15 H 3.704863 4.322517 4.098970 4.322299 3.040062 16 H 3.444742 4.016138 2.192243 2.481010 4.157607 6 7 8 9 10 6 H 0.000000 7 H 3.717669 0.000000 8 H 1.818195 4.240361 0.000000 9 C 2.754785 3.444782 3.704686 0.000000 10 H 2.998576 4.016166 4.322357 1.075840 0.000000 11 C 2.636014 4.157732 3.039972 1.317918 2.075463 12 H 3.042961 4.125316 2.821345 2.091885 3.041134 13 C 3.326243 2.192237 4.098807 1.502626 2.207556 14 H 3.981653 2.480958 4.322098 2.144568 3.045815 15 H 2.821367 5.108977 3.245817 2.097309 2.425979 16 H 4.125126 2.506029 5.108837 2.151374 2.438072 11 12 13 14 15 11 C 0.000000 12 H 1.070496 0.000000 13 C 2.474401 2.722610 0.000000 14 H 2.700905 2.557117 1.083236 0.000000 15 H 1.074602 1.818163 3.461453 3.765337 0.000000 16 H 3.342766 3.717680 1.083513 1.755473 4.240340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5837475 3.7459340 2.3582964 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 229.9126930283 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) = -231.671716074 A.U. after 10 cycles Convg = 0.8811D-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 -0.002714911 0.000560991 0.000252198 2 1 -0.000476883 0.000368270 -0.000151825 3 6 0.002729920 -0.001494150 -0.000046908 4 1 0.000196557 -0.000242508 -0.000120695 5 6 -0.017519388 0.000427683 -0.002088878 6 1 -0.001020082 -0.000330167 -0.000183818 7 1 0.000106935 -0.000030522 -0.000203329 8 1 -0.002540180 0.000672141 -0.000631784 9 6 0.002712182 0.000575930 -0.000248495 10 1 0.000472234 0.000369972 0.000151909 11 6 0.017530870 0.000541314 0.002058666 12 1 0.001004690 -0.000324853 0.000209537 13 6 -0.002717113 -0.001506249 0.000041668 14 1 -0.000192557 -0.000243400 0.000126218 15 1 0.002535146 0.000686905 0.000631575 16 1 -0.000107419 -0.000031360 0.000203961 ------------------------------------------------------------------- Cartesian Forces: Max 0.017530870 RMS 0.003753390 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 50 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 3.76920 # 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 -1.422272 -0.032586 0.289586 2 1 0 -1.881880 0.023728 1.260698 3 6 0 -0.763618 1.219246 -0.220854 4 1 0 -0.805997 1.264435 -1.302410 5 6 0 -1.301111 -1.197848 -0.312961 6 1 0 -0.843949 -1.292626 -1.276445 7 1 0 -1.244173 2.107003 0.173274 8 1 0 -1.661806 -2.108965 0.127959 9 6 0 1.422412 -0.024256 -0.289587 10 1 0 1.881660 0.034832 -1.260703 11 6 0 1.308192 -1.190256 0.312869 12 1 0 0.851456 -1.287816 1.276368 13 6 0 0.756404 1.223652 0.220942 14 1 0 0.798531 1.268982 1.302514 15 1 0 1.674304 -2.099187 -0.128095 16 1 0 1.231770 2.114237 -0.173091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.503815 2.207889 0.000000 4 H 2.143947 3.044076 1.083328 0.000000 5 C 1.317413 2.075076 2.477848 2.699441 0.000000 6 H 2.091557 3.040918 2.725844 2.557474 1.070645 7 H 2.150137 2.434994 1.083689 1.754868 3.340914 8 H 2.096389 2.424852 3.464881 3.762736 1.074544 9 C 2.903057 3.650210 2.515899 2.766286 2.965711 10 H 3.650193 4.530101 3.079223 2.955869 3.542279 11 C 2.965835 3.542414 3.222260 3.620004 2.683315 12 H 2.778341 3.031751 3.336989 3.988888 2.677237 13 C 2.515845 3.079197 1.582930 2.182512 3.222123 14 H 2.766238 2.955843 2.182529 3.059438 3.619876 15 H 3.746209 4.368290 4.118746 4.341067 3.114431 16 H 3.444831 4.015071 2.187432 2.479923 4.171925 6 7 8 9 10 6 H 0.000000 7 H 3.717438 0.000000 8 H 1.818694 4.236845 0.000000 9 C 2.778317 3.444877 3.746033 0.000000 10 H 3.031721 4.015098 4.368111 1.075856 0.000000 11 C 2.677332 4.172046 3.114339 1.317405 2.075050 12 H 3.064518 4.139236 2.882640 2.091600 3.040961 13 C 3.336907 2.187439 4.118582 1.503822 2.207887 14 H 3.988810 2.479940 4.340894 2.143940 3.044072 15 H 2.882854 5.128388 3.345937 2.096394 2.424837 16 H 4.139168 2.500063 5.128240 2.150132 2.434991 11 12 13 14 15 11 C 0.000000 12 H 1.070727 0.000000 13 C 2.477877 2.725881 0.000000 14 H 2.699445 2.557479 1.083341 0.000000 15 H 1.074543 1.818768 3.464913 3.762736 0.000000 16 H 3.340909 3.717464 1.083687 1.754868 4.236839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939233 3.6786171 2.3348472 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 229.3923501010 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) = -231.674225298 A.U. after 10 cycles Convg = 0.8168D-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 -0.003080951 0.000618929 0.000056830 2 1 -0.000422071 0.000325923 -0.000113689 3 6 0.001770278 -0.001570980 -0.000349698 4 1 0.000153263 -0.000244218 -0.000152061 5 6 -0.015475481 0.000464912 -0.001465546 6 1 -0.000964165 -0.000275241 -0.000274981 7 1 0.000077632 -0.000030361 -0.000235661 8 1 -0.002170759 0.000647238 -0.000504346 9 6 0.003078775 0.000647297 -0.000065916 10 1 0.000424585 0.000331062 0.000112974 11 6 0.015429557 0.000546408 0.001525322 12 1 0.001000585 -0.000266102 0.000223343 13 6 -0.001756892 -0.001581185 0.000361597 14 1 -0.000154678 -0.000244618 0.000143010 15 1 0.002165708 0.000660622 0.000504498 16 1 -0.000075385 -0.000029686 0.000234325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015475481 RMS 0.003315611 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 50 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 4.08340 # 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 -1.428379 -0.031372 0.289710 2 1 0 -1.891813 0.031503 1.258620 3 6 0 -0.760798 1.216418 -0.222050 4 1 0 -0.802292 1.257937 -1.303958 5 6 0 -1.329446 -1.196571 -0.316188 6 1 0 -0.866133 -1.298299 -1.276388 7 1 0 -1.242080 2.105991 0.167520 8 1 0 -1.711292 -2.100896 0.120601 9 6 0 1.428504 -0.022999 -0.289729 10 1 0 1.891563 0.042704 -1.258637 11 6 0 1.336487 -1.188814 0.316121 12 1 0 0.874122 -1.293372 1.276284 13 6 0 0.753610 1.220807 0.222140 14 1 0 0.794790 1.262463 1.304033 15 1 0 1.723666 -2.090806 -0.120799 16 1 0 1.229718 2.113214 -0.167326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.504839 2.208077 0.000000 4 H 2.143380 3.042697 1.083499 0.000000 5 C 1.317038 2.074716 2.480874 2.697812 0.000000 6 H 2.091384 3.040832 2.728832 2.557181 1.070976 7 H 2.148943 2.432314 1.083854 1.754383 3.338940 8 H 2.095607 2.423800 3.467769 3.759975 1.074428 9 C 2.915064 3.663996 2.516700 2.765124 2.997375 10 H 3.663997 4.544298 3.080119 2.955621 3.577556 11 C 2.997474 3.577625 3.236259 3.631201 2.739904 12 H 2.804903 3.066921 3.349181 3.997148 2.720487 13 C 2.516662 3.080097 1.578212 2.179721 3.236145 14 H 2.765021 2.955531 2.179657 3.058155 3.631025 15 H 3.787502 4.413466 4.137697 4.358257 3.187369 16 H 3.445811 4.013826 2.183894 2.480423 4.186426 6 7 8 9 10 6 H 0.000000 7 H 3.716907 0.000000 8 H 1.819350 4.233233 0.000000 9 C 2.804505 3.445824 3.787394 0.000000 10 H 3.066511 4.013826 4.413376 1.075883 0.000000 11 C 2.720222 4.186506 3.187331 1.317059 2.074755 12 H 3.089441 4.154917 2.944838 2.091311 3.040741 13 C 3.348887 2.183876 4.137604 1.504841 2.208068 14 H 3.996841 2.480331 4.358113 2.143381 3.042696 15 H 2.944573 5.147026 3.443445 2.095586 2.423784 16 H 4.154640 2.494386 5.146958 2.148932 2.432285 11 12 13 14 15 11 C 0.000000 12 H 1.070806 0.000000 13 C 2.480897 2.728889 0.000000 14 H 2.697808 2.557216 1.083478 0.000000 15 H 1.074428 1.819194 3.467765 3.759969 0.000000 16 H 3.338939 3.716892 1.083861 1.754377 4.233194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060362 3.6095546 2.3106747 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 228.8488101888 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) = -231.676438267 A.U. after 10 cycles Convg = 0.7592D-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 -0.003187576 0.000696354 -0.000069461 2 1 -0.000377346 0.000294163 -0.000078485 3 6 0.001181692 -0.001626445 -0.000588404 4 1 0.000176556 -0.000241512 -0.000104792 5 6 -0.013551632 0.000491427 -0.001108287 6 1 -0.000964805 -0.000218674 -0.000223144 7 1 0.000068652 -0.000032114 -0.000255877 8 1 -0.001851054 0.000578219 -0.000379488 9 6 0.003181886 0.000699971 0.000088069 10 1 0.000366183 0.000290218 0.000079244 11 6 0.013627118 0.000604215 0.000981492 12 1 0.000891767 -0.000218834 0.000331822 13 6 -0.001167977 -0.001625954 0.000571238 14 1 -0.000169204 -0.000242869 0.000120004 15 1 0.001848168 0.000586355 0.000377726 16 1 -0.000072428 -0.000034519 0.000258344 ------------------------------------------------------------------- Cartesian Forces: Max 0.013627118 RMS 0.002932338 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 50 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.39765 # 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 -1.435374 -0.029931 0.289652 2 1 0 -1.901700 0.039677 1.256773 3 6 0 -0.758597 1.213130 -0.223770 4 1 0 -0.797661 1.250622 -1.305841 5 6 0 -1.357612 -1.195103 -0.318969 6 1 0 -0.890713 -1.303813 -1.276649 7 1 0 -1.239991 2.105044 0.160648 8 1 0 -1.759189 -2.092319 0.114519 9 6 0 1.435513 -0.021518 -0.289632 10 1 0 1.901378 0.050851 -1.256762 11 6 0 1.364688 -1.187157 0.318842 12 1 0 0.897733 -1.298682 1.276597 13 6 0 0.751432 1.217519 0.223861 14 1 0 0.790363 1.255143 1.305971 15 1 0 1.771629 -2.081985 -0.114590 16 1 0 1.227569 2.112265 -0.160485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075931 0.000000 3 C 1.505599 2.208095 0.000000 4 H 2.142917 3.041757 1.083425 0.000000 5 C 1.316849 2.074530 2.483438 2.696114 0.000000 6 H 2.091108 3.040607 2.731485 2.556297 1.070964 7 H 2.147775 2.430040 1.083988 1.753934 3.336891 8 H 2.094987 2.422903 3.470102 3.757288 1.074324 9 C 2.928760 3.678601 2.518494 2.763709 3.029804 10 H 3.678565 4.558661 3.081142 2.954094 3.612876 11 C 3.029913 3.613049 3.250253 3.641169 2.796030 12 H 2.833227 3.102970 3.362101 4.005284 2.764623 13 C 2.518448 3.081124 1.574985 2.177331 3.250150 14 H 2.763733 2.954146 2.177417 3.056697 3.641144 15 H 3.828734 4.458187 4.155929 4.373397 3.258908 16 H 3.447157 4.012052 2.181124 2.481093 4.200828 6 7 8 9 10 6 H 0.000000 7 H 3.715929 0.000000 8 H 1.819709 4.229604 0.000000 9 C 2.833692 3.447223 3.828534 0.000000 10 H 3.103431 4.012102 4.457952 1.075922 0.000000 11 C 2.765146 4.200949 3.258783 1.316803 2.074422 12 H 3.117311 4.171398 3.006579 2.091274 3.040797 13 C 3.362334 2.181161 4.155743 1.505608 2.208107 14 H 4.005521 2.481216 4.373244 2.142902 3.041755 15 H 3.007324 5.164962 3.538259 2.095027 2.422887 16 H 4.171634 2.488379 5.164772 2.147778 2.430076 11 12 13 14 15 11 C 0.000000 12 H 1.071344 0.000000 13 C 2.483460 2.731469 0.000000 14 H 2.696127 2.556249 1.083463 0.000000 15 H 1.074329 1.820071 3.470170 3.757299 0.000000 16 H 3.336876 3.715986 1.083973 1.753938 4.229638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201521 3.5400125 2.2861996 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 228.2980189117 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) = -231.678389153 A.U. after 10 cycles Convg = 0.6986D-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 -0.003133154 0.000662680 -0.000214045 2 1 -0.000299232 0.000256448 -0.000059136 3 6 0.001010159 -0.001621303 -0.000641064 4 1 0.000124709 -0.000244410 -0.000213470 5 6 -0.012028677 0.000606060 -0.000567405 6 1 -0.000791656 -0.000189431 -0.000382538 7 1 0.000055611 -0.000027757 -0.000280687 8 1 -0.001561163 0.000506133 -0.000269711 9 6 0.003137215 0.000722781 0.000169200 10 1 0.000317260 0.000273368 0.000057396 11 6 0.011841461 0.000606743 0.000848976 12 1 0.000957260 -0.000169523 0.000142120 13 6 -0.001003274 -0.001638178 0.000673413 14 1 -0.000132817 -0.000243686 0.000186410 15 1 0.001552540 0.000523138 0.000274702 16 1 -0.000046243 -0.000023064 0.000275839 ------------------------------------------------------------------- Cartesian Forces: Max 0.012028677 RMS 0.002596541 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 50 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71192 # 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 -1.443021 -0.028349 0.289345 2 1 0 -1.910863 0.048132 1.255226 3 6 0 -0.756239 1.209498 -0.226055 4 1 0 -0.793395 1.242257 -1.308720 5 6 0 -1.385765 -1.193377 -0.321165 6 1 0 -0.915238 -1.309203 -1.277125 7 1 0 -1.237922 2.104149 0.152311 8 1 0 -1.805206 -2.083427 0.109766 9 6 0 1.443103 -0.019878 -0.289428 10 1 0 1.910475 0.059565 -1.255319 11 6 0 1.392719 -1.185302 0.321183 12 1 0 0.924575 -1.304006 1.276988 13 6 0 0.749103 1.213851 0.226146 14 1 0 0.785872 1.246702 1.308756 15 1 0 1.817237 -2.072736 -0.110117 16 1 0 1.225647 2.111352 -0.152073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 C 1.506511 2.208194 0.000000 4 H 2.142492 3.041133 1.083798 0.000000 5 C 1.316546 2.074147 2.485791 2.694157 0.000000 6 H 2.091165 3.040794 2.733840 2.554563 1.071760 7 H 2.146716 2.428266 1.084242 1.753589 3.334624 8 H 2.094462 2.422145 3.472242 3.754469 1.074161 9 C 2.943597 3.693192 2.520414 2.762945 3.062777 10 H 3.693190 4.572262 3.081086 2.951699 3.647972 11 C 3.062838 3.647938 3.263825 3.650852 2.851780 12 H 2.865005 3.141410 3.376681 4.015067 2.811406 13 C 2.520410 3.081123 1.571801 2.176217 3.263734 14 H 2.762774 2.951578 2.176037 3.057006 3.650567 15 H 3.868898 4.501219 4.172443 4.386483 3.328218 16 H 3.448908 4.009372 2.178689 2.483886 4.215365 6 7 8 9 10 6 H 0.000000 7 H 3.714617 0.000000 8 H 1.820695 4.226040 0.000000 9 C 2.863507 3.448843 3.868992 0.000000 10 H 3.139849 4.009258 4.501350 1.075961 0.000000 11 C 2.810090 4.215362 3.328371 1.316661 2.074396 12 H 3.147766 4.190085 3.069464 2.090816 3.040378 13 C 3.375745 2.178612 4.172539 1.506500 2.208144 14 H 4.014125 2.483611 4.386459 2.142515 3.041136 15 H 3.067786 5.181625 3.629126 2.094362 2.422166 16 H 4.189191 2.482313 5.181776 2.146694 2.428162 11 12 13 14 15 11 C 0.000000 12 H 1.070894 0.000000 13 C 2.485802 2.733983 0.000000 14 H 2.694106 2.554673 1.083732 0.000000 15 H 1.074139 1.819850 3.472124 3.754409 0.000000 16 H 3.334638 3.714503 1.084275 1.753581 4.225912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6359756 3.4713321 2.2619307 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 227.7536351877 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) = -231.680107475 A.U. after 10 cycles Convg = 0.6591D-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 -0.002880748 0.000847772 -0.000196433 2 1 -0.000279773 0.000247316 -0.000025091 3 6 0.000488427 -0.001601981 -0.000898868 4 1 0.000255136 -0.000237919 -0.000012545 5 6 -0.010251929 0.000494642 -0.000738852 6 1 -0.000970510 -0.000125154 -0.000036575 7 1 0.000100421 -0.000084178 -0.000300709 8 1 -0.001355730 0.000411618 -0.000176551 9 6 0.002855398 0.000766581 0.000305317 10 1 0.000235936 0.000211157 0.000027229 11 6 0.010654543 0.000739230 0.000093865 12 1 0.000596218 -0.000154618 0.000583140 13 6 -0.000461071 -0.001572312 0.000844703 14 1 -0.000236006 -0.000242102 0.000060380 15 1 0.001369005 0.000395550 0.000160381 16 1 -0.000119318 -0.000095602 0.000310610 ------------------------------------------------------------------- Cartesian Forces: Max 0.010654543 RMS 0.002288331 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 50 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.02619 # 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 -1.450982 -0.026361 0.289031 2 1 0 -1.919734 0.057204 1.253996 3 6 0 -0.755056 1.205280 -0.228937 4 1 0 -0.786220 1.233057 -1.311337 5 6 0 -1.413468 -1.191602 -0.323230 6 1 0 -0.944578 -1.314322 -1.278003 7 1 0 -1.235217 2.103292 0.142951 8 1 0 -1.850280 -2.074079 0.106128 9 6 0 1.451184 -0.017863 -0.288840 10 1 0 1.919470 0.068183 -1.253773 11 6 0 1.420621 -1.183257 0.322878 12 1 0 0.948522 -1.308780 1.278011 13 6 0 0.747952 1.209703 0.229035 14 1 0 0.779284 1.237638 1.311541 15 1 0 1.863100 -2.063305 -0.105863 16 1 0 1.222669 2.110497 -0.142903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 C 1.506499 2.207632 0.000000 4 H 2.142246 3.041121 1.083205 0.000000 5 C 1.316836 2.074479 2.487456 2.692353 0.000000 6 H 2.090666 3.040235 2.735845 2.552514 1.070751 7 H 2.145534 2.426821 1.084104 1.753243 3.332480 8 H 2.094288 2.421733 3.473611 3.752143 1.074206 9 C 2.959151 3.707973 2.523324 2.759760 3.095978 10 H 3.707982 4.585686 3.081618 2.946354 3.682587 11 C 3.096072 3.682892 3.277679 3.657783 2.906817 12 H 2.894874 3.177008 3.390216 4.021813 2.855993 13 C 2.523244 3.081451 1.571238 2.174160 3.277651 14 H 2.759947 2.946428 2.174470 3.054556 3.658121 15 H 3.910015 4.544844 4.189694 4.397506 3.397500 16 H 3.449803 4.005251 2.176745 2.484104 4.229136 6 7 8 9 10 6 H 0.000000 7 H 3.712636 0.000000 8 H 1.820260 4.222569 0.000000 9 C 2.898090 3.449999 3.909436 0.000000 10 H 3.180358 4.005566 4.544187 1.076007 0.000000 11 C 2.859050 4.229333 3.396960 1.316540 2.073833 12 H 3.180733 4.207055 3.129262 2.091449 3.041167 13 C 3.392126 2.176895 4.189169 1.506535 2.207769 14 H 4.023672 2.484587 4.397169 2.142184 3.041132 15 H 3.133359 5.198269 3.719441 2.094514 2.421593 16 H 4.208895 2.474463 5.197664 2.145561 2.427058 11 12 13 14 15 11 C 0.000000 12 H 1.072805 0.000000 13 C 2.487478 2.735568 0.000000 14 H 2.692490 2.552256 1.083319 0.000000 15 H 1.074286 1.822325 3.473944 3.752322 0.000000 16 H 3.332410 3.712898 1.084032 1.753249 4.222813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538230 3.4031635 2.2376969 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 227.2122215616 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) = -231.681616818 A.U. after 10 cycles Convg = 0.6641D-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 -0.002740894 0.000310213 -0.000530369 2 1 -0.000142545 0.000172634 -0.000026469 3 6 0.001349125 -0.001490626 -0.000599335 4 1 -0.000008640 -0.000252942 -0.000449530 5 6 -0.009677958 0.000964413 0.000535384 6 1 -0.000356458 -0.000174105 -0.000803713 7 1 -0.000056959 0.000027414 -0.000312758 8 1 -0.001049557 0.000408769 -0.000106863 9 6 0.002798280 0.000589301 0.000248472 10 1 0.000234491 0.000271176 0.000024952 11 6 0.008720049 0.000542114 0.001001755 12 1 0.001240736 -0.000084007 -0.000486524 13 6 -0.001382014 -0.001575771 0.000692841 14 1 -0.000020090 -0.000246739 0.000364434 15 1 0.000994736 0.000486083 0.000155624 16 1 0.000097698 0.000052073 0.000292100 ------------------------------------------------------------------- Cartesian Forces: Max 0.009677958 RMS 0.002059410 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 50 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 -1.451077 -0.026543 0.288807 2 1 0 -1.919046 0.056742 1.254078 3 6 0 -0.754292 1.205306 -0.228812 4 1 0 -0.787589 1.232952 -1.311951 5 6 0 -1.413674 -1.191369 -0.323016 6 1 0 -0.942659 -1.314224 -1.278485 7 1 0 -1.235926 2.103155 0.142588 8 1 0 -1.849378 -2.073885 0.106404 9 6 0 1.451205 -0.017988 -0.288871 10 1 0 1.918870 0.068339 -1.254066 11 6 0 1.420519 -1.183155 0.323022 12 1 0 0.952063 -1.308722 1.277888 13 6 0 0.747179 1.209665 0.228912 14 1 0 0.780232 1.237445 1.312003 15 1 0 1.861449 -2.062946 -0.106558 16 1 0 1.223626 2.110351 -0.142414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075955 0.000000 3 C 1.506948 2.207898 0.000000 4 H 2.142188 3.041080 1.084004 0.000000 5 C 1.316262 2.073742 2.487511 2.692082 0.000000 6 H 2.091177 3.040848 2.735933 2.552111 1.072320 7 H 2.145526 2.426905 1.084454 1.753266 3.332006 8 H 2.093687 2.421070 3.473424 3.751572 1.073813 9 C 2.959228 3.707407 2.522752 2.761113 3.096049 10 H 3.707561 4.584814 3.080526 2.946964 3.682332 11 C 3.095963 3.681970 3.277053 3.658750 2.906902 12 H 2.897818 3.179360 3.391479 4.024148 2.858912 13 C 2.522722 3.080415 1.569696 2.174929 3.277022 14 H 2.761038 2.946780 2.174835 3.056668 3.658639 15 H 3.908463 4.542747 4.187902 4.396967 3.396017 16 H 3.450551 4.005482 2.176862 2.486490 4.229577 6 7 8 9 10 6 H 0.000000 7 H 3.712672 0.000000 8 H 1.821302 4.222001 0.000000 9 C 2.896576 3.450518 3.908555 0.000000 10 H 3.178117 4.005478 4.543093 1.075995 0.000000 11 C 2.857729 4.229549 3.395961 1.316423 2.074078 12 H 3.181988 4.209169 3.131441 2.090424 3.040033 13 C 3.390843 2.176805 4.187937 1.506945 2.207874 14 H 4.023680 2.486338 4.396956 2.142222 3.041055 15 H 3.130019 5.197326 3.716949 2.093655 2.421249 16 H 4.208464 2.476019 5.197412 2.145477 2.426716 11 12 13 14 15 11 C 0.000000 12 H 1.070975 0.000000 13 C 2.487536 2.735801 0.000000 14 H 2.692092 2.552187 1.083951 0.000000 15 H 1.073774 1.820035 3.473345 3.751523 0.000000 16 H 3.332054 3.712286 1.084490 1.753252 4.221909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543857 3.4036756 2.2380732 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 227.2281954473 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) = -231.681619495 A.U. after 9 cycles Convg = 0.5814D-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 -0.002538299 0.000958792 -0.000121881 2 1 -0.000238717 0.000236327 0.000017806 3 6 0.000364126 -0.001416552 -0.001159338 4 1 0.000253745 -0.000254975 0.000074075 5 6 -0.008823606 0.000445106 -0.000918796 6 1 -0.000983598 -0.000075410 0.000190313 7 1 0.000153266 -0.000121596 -0.000309431 8 1 -0.001224138 0.000184214 -0.000047378 9 6 0.002518533 0.000819481 0.000230310 10 1 0.000186663 0.000194755 -0.000001547 11 6 0.009393051 0.000799168 -0.000031834 12 1 0.000442632 -0.000159403 0.000673381 13 6 -0.000324833 -0.001378935 0.001109952 14 1 -0.000244904 -0.000260055 -0.000034937 15 1 0.001239268 0.000162128 0.000007574 16 1 -0.000173189 -0.000133046 0.000321730 ------------------------------------------------------------------- Cartesian Forces: Max 0.009393051 RMS 0.002012721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046589 Magnitude of corrector gradient = 0.0140063089 Magnitude of analytic gradient = 0.0139445398 Magnitude of difference = 0.0018252304 Angle between gradients (degrees)= 7.4840 Pt 17 Step number 2 out of a maximum of 50 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 5.34025 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458812 -0.024272 0.288583 2 1 0 -1.926412 0.065968 1.253554 3 6 0 -0.753667 1.200784 -0.232166 4 1 0 -0.779943 1.223209 -1.315010 5 6 0 -1.441298 -1.189636 -0.325173 6 1 0 -0.974299 -1.318763 -1.280385 7 1 0 -1.232265 2.102357 0.132718 8 1 0 -1.893979 -2.064700 0.103079 9 6 0 1.459269 -0.015664 -0.288120 10 1 0 1.927375 0.076996 -1.252605 11 6 0 1.448296 -1.181140 0.324596 12 1 0 0.975040 -1.313301 1.279146 13 6 0 0.746575 1.205290 0.232250 14 1 0 0.773081 1.228125 1.315111 15 1 0 1.907532 -2.053604 -0.102343 16 1 0 1.219672 2.109562 -0.132938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 C 1.506377 2.206921 0.000000 4 H 2.142097 3.041565 1.083395 0.000000 5 C 1.317223 2.074669 2.489095 2.690537 0.000000 6 H 2.090961 3.040534 2.737802 2.549627 1.071071 7 H 2.144334 2.425900 1.083988 1.753115 3.330252 8 H 2.094548 2.421651 3.475067 3.749987 1.074270 9 C 2.974534 3.721055 2.525859 2.757423 3.129356 10 H 3.721797 4.597023 3.080939 2.940624 3.716510 11 C 3.129043 3.715762 3.291229 3.665276 2.961760 12 H 2.926849 3.212703 3.404866 4.030322 2.903071 13 C 2.525614 3.079931 1.570486 2.173613 3.291379 14 H 2.757463 2.939669 2.173884 3.054414 3.666002 15 H 3.950099 4.585866 4.205933 4.408014 3.465654 16 H 3.450391 3.999560 2.174808 2.486238 4.242926 6 7 8 9 10 6 H 0.000000 7 H 3.710454 0.000000 8 H 1.821045 4.219373 0.000000 9 C 2.933413 3.450720 3.949159 0.000000 10 H 3.220035 4.000566 4.585573 1.076076 0.000000 11 C 2.909273 4.243062 3.464181 1.316767 2.073640 12 H 3.217320 4.225305 3.190455 2.091569 3.041320 13 C 3.408858 2.174957 4.205003 1.506468 2.207291 14 H 4.034423 2.486713 4.407372 2.142012 3.041489 15 H 3.198863 5.213980 3.807073 2.094911 2.421353 16 H 4.228895 2.466296 5.212963 2.144311 2.426071 11 12 13 14 15 11 C 0.000000 12 H 1.073594 0.000000 13 C 2.489174 2.737058 0.000000 14 H 2.691021 2.549691 1.083426 0.000000 15 H 1.074415 1.823760 3.475653 3.750453 0.000000 16 H 3.330214 3.710770 1.083923 1.753060 4.219720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6725309 3.3368732 2.2140298 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 226.6797014069 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) = -231.682939675 A.U. after 10 cycles Convg = 0.7077D-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 -0.002600440 -0.000411104 -0.000795674 2 1 -0.000078978 0.000132675 -0.000000969 3 6 0.001913975 -0.001327669 -0.000749784 4 1 -0.000059007 -0.000273855 -0.000343386 5 6 -0.008685125 0.001469506 0.000893520 6 1 -0.000270535 -0.000170672 -0.000710615 7 1 -0.000223753 0.000118365 -0.000297227 8 1 -0.000755585 0.000439484 -0.000060087 9 6 0.002733155 0.000003174 0.000327931 10 1 0.000203304 0.000305768 0.000033771 11 6 0.007398287 0.000814155 0.001060161 12 1 0.001445284 -0.000084926 -0.000827645 13 6 -0.001967037 -0.001449638 0.000746592 14 1 0.000033285 -0.000268968 0.000312722 15 1 0.000653446 0.000564295 0.000127784 16 1 0.000259724 0.000139410 0.000282907 ------------------------------------------------------------------- Cartesian Forces: Max 0.008685125 RMS 0.001872685 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 50 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 -1.459121 -0.024732 0.288139 2 1 0 -1.925950 0.065646 1.253436 3 6 0 -0.752015 1.200914 -0.232247 4 1 0 -0.781083 1.222515 -1.315801 5 6 0 -1.441451 -1.189104 -0.324503 6 1 0 -0.971943 -1.319078 -1.280097 7 1 0 -1.234159 2.102244 0.131256 8 1 0 -1.891624 -2.064290 0.104474 9 6 0 1.459418 -0.016048 -0.288156 10 1 0 1.926685 0.077726 -1.252973 11 6 0 1.448072 -1.180817 0.324506 12 1 0 0.980865 -1.313816 1.278568 13 6 0 0.744911 1.205272 0.232339 14 1 0 0.773855 1.227074 1.315857 15 1 0 1.903772 -2.052983 -0.104496 16 1 0 1.221790 2.109456 -0.131157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 C 1.507650 2.207762 0.000000 4 H 2.141958 3.041389 1.084159 0.000000 5 C 1.315828 2.073409 2.489180 2.689733 0.000000 6 H 2.090942 3.040786 2.738013 2.548999 1.072609 7 H 2.144585 2.426024 1.084893 1.753047 3.329212 8 H 2.092985 2.420314 3.474715 3.748808 1.073605 9 C 2.974905 3.720739 2.524788 2.758611 3.129284 10 H 3.721452 4.596197 3.078776 2.940492 3.716349 11 C 3.128837 3.714917 3.289832 3.665479 2.961524 12 H 2.931931 3.217627 3.407243 4.033384 2.907405 13 C 2.524635 3.078131 1.567370 2.173866 3.289876 14 H 2.758515 2.939687 2.173843 3.056710 3.665552 15 H 3.946773 4.582504 4.202068 4.405065 3.461966 16 H 3.452224 4.000316 2.175219 2.490291 4.243905 6 7 8 9 10 6 H 0.000000 7 H 3.710271 0.000000 8 H 1.821589 4.218172 0.000000 9 C 2.931441 3.452307 3.947016 0.000000 10 H 3.217738 4.000712 4.583708 1.076106 0.000000 11 C 2.906946 4.243842 3.461576 1.316119 2.073991 12 H 3.218734 4.229908 3.192633 2.089938 3.039682 13 C 3.406962 2.175200 4.202107 1.507666 2.207736 14 H 4.033569 2.490246 4.405145 2.142010 3.041201 15 H 3.192239 5.212303 3.801162 2.092914 2.420630 16 H 4.229347 2.469939 5.212391 2.144501 2.425546 11 12 13 14 15 11 C 0.000000 12 H 1.070610 0.000000 13 C 2.489246 2.737896 0.000000 14 H 2.689848 2.549581 1.084124 0.000000 15 H 1.073490 1.819613 3.474571 3.748718 0.000000 16 H 3.329373 3.710008 1.084938 1.753024 4.218022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739461 3.3381881 2.2148335 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 226.7219640028 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) = -231.682945158 A.U. after 9 cycles Convg = 0.9050D-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 -0.002134231 0.001393546 0.000078927 2 1 -0.000157014 0.000201077 0.000009686 3 6 -0.000131102 -0.001241895 -0.001273645 4 1 0.000310673 -0.000253078 0.000129058 5 6 -0.007663114 0.000105293 -0.001035711 6 1 -0.000888826 -0.000032496 0.000242786 7 1 0.000297376 -0.000275482 -0.000361892 8 1 -0.001122611 0.000055285 0.000037314 9 6 0.002108234 0.001135970 0.000143848 10 1 0.000092121 0.000128076 0.000016595 11 6 0.008436679 0.000666216 -0.000433199 12 1 0.000129644 -0.000146777 0.001054699 13 6 0.000181566 -0.001172376 0.001229411 14 1 -0.000312570 -0.000259112 -0.000102688 15 1 0.001170498 -0.000014990 -0.000115149 16 1 -0.000317323 -0.000289257 0.000379961 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436679 RMS 0.001800993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000153279 Magnitude of corrector gradient = 0.0125628148 Magnitude of analytic gradient = 0.0124776439 Magnitude of difference = 0.0034261997 Angle between gradients (degrees)= 15.7237 Pt 18 Step number 2 out of a maximum of 50 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 -1.458865 -0.024219 0.288331 2 1 0 -1.925569 0.065823 1.253699 3 6 0 -0.753164 1.200690 -0.232497 4 1 0 -0.779661 1.222536 -1.315408 5 6 0 -1.441235 -1.189456 -0.324857 6 1 0 -0.973826 -1.318630 -1.280551 7 1 0 -1.232369 2.102234 0.131597 8 1 0 -1.892841 -2.064531 0.103992 9 6 0 1.459241 -0.015615 -0.288054 10 1 0 1.926314 0.077234 -1.252925 11 6 0 1.448170 -1.181020 0.324454 12 1 0 0.977070 -1.313546 1.279567 13 6 0 0.746089 1.205108 0.232602 14 1 0 0.772616 1.227185 1.315523 15 1 0 1.905852 -2.053321 -0.103743 16 1 0 1.219884 2.109444 -0.131575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076037 0.000000 3 C 1.506546 2.207088 0.000000 4 H 2.141890 3.041612 1.083455 0.000000 5 C 1.316847 2.074161 2.488930 2.690089 0.000000 6 H 2.090969 3.040551 2.737532 2.548811 1.071685 7 H 2.144218 2.426233 1.083967 1.752893 3.329744 8 H 2.094083 2.421013 3.474731 3.749490 1.074065 9 C 2.974498 3.720293 2.525316 2.757020 3.129221 10 H 3.720914 4.595683 3.079452 2.939034 3.715670 11 C 3.128953 3.714866 3.290685 3.664622 2.961475 12 H 2.928941 3.213821 3.406087 4.031341 2.904785 13 C 2.525109 3.078695 1.569744 2.173603 3.290758 14 H 2.756928 2.938161 2.173724 3.054732 3.664989 15 H 3.948708 4.584016 4.204227 4.405831 3.463834 16 H 3.450295 3.998655 2.174611 2.487216 4.242836 6 7 8 9 10 6 H 0.000000 7 H 3.709894 0.000000 8 H 1.821515 4.218876 0.000000 9 C 2.933038 3.450530 3.948191 0.000000 10 H 3.218697 3.999350 4.584139 1.075990 0.000000 11 C 2.908787 4.242904 3.462881 1.316609 2.073632 12 H 3.218731 4.226939 3.190979 2.091542 3.041192 13 C 3.408371 2.174703 4.203693 1.506597 2.207221 14 H 4.033713 2.487440 4.405436 2.141838 3.041436 15 H 3.196434 5.212720 3.804385 2.094200 2.420806 16 H 4.228971 2.466344 5.212160 2.144214 2.426180 11 12 13 14 15 11 C 0.000000 12 H 1.073191 0.000000 13 C 2.488968 2.737354 0.000000 14 H 2.690361 2.549198 1.083471 0.000000 15 H 1.074120 1.823033 3.474987 3.749701 0.000000 16 H 3.329750 3.710410 1.083942 1.752861 4.218997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734238 3.3376721 2.2146295 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 226.7041641280 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) = -231.682945443 A.U. after 9 cycles Convg = 0.6506D-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 -0.002448150 -0.000026290 -0.000528484 2 1 -0.000133225 0.000191470 0.000021924 3 6 0.001487736 -0.001386935 -0.000840826 4 1 0.000024321 -0.000260141 -0.000316494 5 6 -0.008350882 0.001134663 0.000218887 6 1 -0.000510648 -0.000154658 -0.000319096 7 1 -0.000192507 0.000157920 -0.000265240 8 1 -0.000854002 0.000312891 -0.000051686 9 6 0.002504894 0.000217897 0.000339693 10 1 0.000217341 0.000273815 -0.000027401 11 6 0.007578318 0.000773901 0.000885249 12 1 0.001214084 -0.000064576 -0.000601119 13 6 -0.001522336 -0.001439010 0.000837826 14 1 -0.000036409 -0.000257435 0.000299890 15 1 0.000809986 0.000363827 0.000087292 16 1 0.000211481 0.000162660 0.000259586 ------------------------------------------------------------------- Cartesian Forces: Max 0.008350882 RMS 0.001809453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094685 Magnitude of corrector gradient = 0.0122873809 Magnitude of analytic gradient = 0.0125362570 Magnitude of difference = 0.0026410977 Angle between gradients (degrees)= 12.1611 Pt 18 Step number 3 out of a maximum of 50 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 -1.459026 -0.024576 0.288181 2 1 0 -1.925527 0.065564 1.253683 3 6 0 -0.752377 1.200812 -0.232335 4 1 0 -0.780744 1.222460 -1.315774 5 6 0 -1.441382 -1.189184 -0.324638 6 1 0 -0.972755 -1.318716 -1.280441 7 1 0 -1.233965 2.102205 0.131140 8 1 0 -1.891607 -2.064474 0.104380 9 6 0 1.459359 -0.015914 -0.288084 10 1 0 1.926392 0.077461 -1.253058 11 6 0 1.448049 -1.180852 0.324481 12 1 0 0.980218 -1.313379 1.279111 13 6 0 0.745283 1.205201 0.232432 14 1 0 0.773521 1.227074 1.315851 15 1 0 1.904062 -2.053218 -0.104317 16 1 0 1.221607 2.109412 -0.131048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076077 0.000000 3 C 1.507271 2.207560 0.000000 4 H 2.141924 3.041553 1.084026 0.000000 5 C 1.316120 2.073617 2.489042 2.689762 0.000000 6 H 2.090893 3.040689 2.737721 2.548665 1.072357 7 H 2.144414 2.426163 1.084689 1.752975 3.329264 8 H 2.093345 2.420560 3.474668 3.748972 1.073728 9 C 2.974748 3.720368 2.524938 2.758220 3.129249 10 H 3.721140 4.595778 3.078896 2.939990 3.715946 11 C 3.128797 3.714564 3.290022 3.665223 2.961458 12 H 2.931359 3.216440 3.406981 4.032976 2.907161 13 C 2.524765 3.078142 1.568125 2.173936 3.290124 14 H 2.758079 2.939019 2.173922 3.056339 3.665420 15 H 3.947125 4.582483 4.202591 4.405210 3.462237 16 H 3.451876 3.999906 2.175414 2.489912 4.243786 6 7 8 9 10 6 H 0.000000 7 H 3.709919 0.000000 8 H 1.821586 4.218344 0.000000 9 C 2.932106 3.451980 3.947100 0.000000 10 H 3.217936 4.000431 4.583409 1.076110 0.000000 11 C 2.907761 4.243706 3.461580 1.316223 2.073835 12 H 3.219540 4.229262 3.192415 2.090237 3.039993 13 C 3.407433 2.175385 4.202424 1.507303 2.207600 14 H 4.033765 2.489857 4.405094 2.141962 3.041384 15 H 3.193561 5.212503 3.801418 2.093356 2.420722 16 H 4.229466 2.469539 5.212374 2.144340 2.425789 11 12 13 14 15 11 C 0.000000 12 H 1.071330 0.000000 13 C 2.489096 2.737513 0.000000 14 H 2.689965 2.549113 1.084007 0.000000 15 H 1.073703 1.820637 3.474689 3.749042 0.000000 16 H 3.329357 3.709759 1.084711 1.752946 4.218287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738899 3.3380597 2.2148427 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 226.7173060845 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) = -231.682947105 A.U. after 9 cycles Convg = 0.4664D-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 -0.002221013 0.000940607 -0.000047181 2 1 -0.000143210 0.000204532 -0.000003969 3 6 0.000322325 -0.001208268 -0.001215571 4 1 0.000243950 -0.000265363 0.000044938 5 6 -0.007847480 0.000412033 -0.000698665 6 1 -0.000778398 -0.000078050 0.000090822 7 1 0.000209952 -0.000176136 -0.000327383 8 1 -0.001057909 0.000131111 0.000011944 9 6 0.002226833 0.000862876 0.000108766 10 1 0.000108854 0.000179275 0.000023123 11 6 0.008224697 0.000664379 -0.000011756 12 1 0.000411884 -0.000151697 0.000582524 13 6 -0.000291137 -0.001183842 0.001184348 14 1 -0.000245216 -0.000270153 -0.000030367 15 1 0.001059469 0.000120711 -0.000048364 16 1 -0.000223599 -0.000182015 0.000336792 ------------------------------------------------------------------- Cartesian Forces: Max 0.008224697 RMS 0.001779356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049723 Magnitude of corrector gradient = 0.0123992362 Magnitude of analytic gradient = 0.0123277424 Magnitude of difference = 0.0018820467 Angle between gradients (degrees)= 8.7241 Pt 18 Step number 4 out of a maximum of 50 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 = 0.31318 NET REACTION COORDINATE UP TO THIS POINT = 5.65343 # 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 -1.466668 -0.022170 0.287812 2 1 0 -1.930941 0.074586 1.253772 3 6 0 -0.751836 1.196070 -0.236316 4 1 0 -0.773125 1.211724 -1.319608 5 6 0 -1.469103 -1.187279 -0.326552 6 1 0 -1.003187 -1.322988 -1.282860 7 1 0 -1.229501 2.101426 0.120181 8 1 0 -1.935151 -2.055240 0.101813 9 6 0 1.467319 -0.013387 -0.287329 10 1 0 1.933024 0.086431 -1.252246 11 6 0 1.475739 -1.178774 0.326030 12 1 0 1.005480 -1.318018 1.280755 13 6 0 0.744759 1.200586 0.236364 14 1 0 0.766087 1.216705 1.319643 15 1 0 1.948563 -2.043666 -0.101302 16 1 0 1.216925 2.108661 -0.120405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076099 0.000000 3 C 1.506586 2.206439 0.000000 4 H 2.141797 3.042352 1.083615 0.000000 5 C 1.317167 2.074373 2.490575 2.688078 0.000000 6 H 2.091400 3.041125 2.739358 2.545397 1.072389 7 H 2.143364 2.425928 1.083939 1.752952 3.327546 8 H 2.094623 2.421402 3.476432 3.747506 1.074270 9 C 2.989841 3.732413 2.527853 2.754286 3.162615 10 H 3.733829 4.605485 3.077643 2.931564 3.748828 11 C 3.161796 3.746610 3.304271 3.671511 3.016293 12 H 2.962545 3.250023 3.422031 4.040410 2.953657 13 C 2.527487 3.076096 1.569473 2.173740 3.304536 14 H 2.754030 2.929631 2.173827 3.055298 3.672216 15 H 3.987688 4.623177 4.219748 4.414682 3.530520 16 H 3.450906 3.991852 2.173081 2.490559 4.256814 6 7 8 9 10 6 H 0.000000 7 H 3.707608 0.000000 8 H 1.822655 4.216178 0.000000 9 C 2.968087 3.451281 3.987155 0.000000 10 H 3.257105 3.993160 4.624177 1.076062 0.000000 11 C 2.958783 4.256808 3.528829 1.316969 2.073839 12 H 3.256822 4.246724 3.252801 2.091469 3.041201 13 C 3.425169 2.173181 4.219055 1.506678 2.206643 14 H 4.043933 2.490746 4.414229 2.141777 3.042018 15 H 3.260105 5.227900 3.889039 2.094811 2.421204 16 H 4.249284 2.458238 5.227145 2.143280 2.425547 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 C 2.490728 2.738994 0.000000 14 H 2.688716 2.546299 1.083608 0.000000 15 H 1.074343 1.823746 3.476828 3.747979 0.000000 16 H 3.327690 3.708111 1.083894 1.752877 4.216335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6927148 3.2730476 2.1913017 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 226.1763899678 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) = -231.684107710 A.U. after 10 cycles Convg = 0.6319D-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 -0.002337675 -0.000548018 -0.000745154 2 1 -0.000105463 0.000154844 0.000016753 3 6 0.002094886 -0.001310037 -0.000787005 4 1 0.000021910 -0.000252120 -0.000212267 5 6 -0.007199325 0.001398036 0.000316456 6 1 -0.000666634 -0.000105271 -0.000017552 7 1 -0.000345024 0.000181453 -0.000276241 8 1 -0.000564732 0.000449802 -0.000052449 9 6 0.002414738 -0.000350275 0.000544322 10 1 0.000177232 0.000245288 -0.000016386 11 6 0.006622859 0.001129967 0.000433530 12 1 0.001183050 -0.000074370 -0.000522223 13 6 -0.002127022 -0.001381861 0.000759807 14 1 -0.000033455 -0.000250772 0.000212981 15 1 0.000498724 0.000510644 0.000073352 16 1 0.000365930 0.000202688 0.000272075 ------------------------------------------------------------------- Cartesian Forces: Max 0.007199325 RMS 0.001642615 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 50 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 -1.466981 -0.022714 0.287439 2 1 0 -1.931041 0.074596 1.253536 3 6 0 -0.749798 1.196197 -0.236273 4 1 0 -0.773250 1.211054 -1.320042 5 6 0 -1.469007 -1.186716 -0.325900 6 1 0 -1.003697 -1.323395 -1.282066 7 1 0 -1.232186 2.101256 0.118442 8 1 0 -1.932124 -2.054690 0.103665 9 6 0 1.467516 -0.013916 -0.287239 10 1 0 1.932811 0.086911 -1.252388 11 6 0 1.475508 -1.178299 0.325673 12 1 0 1.009767 -1.318476 1.280123 13 6 0 0.742721 1.200600 0.236343 14 1 0 0.766115 1.215728 1.320110 15 1 0 1.944701 -2.043062 -0.103553 16 1 0 1.219727 2.108522 -0.118408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076181 0.000000 3 C 1.508102 2.207455 0.000000 4 H 2.141830 3.042255 1.084124 0.000000 5 C 1.315709 2.073404 2.490697 2.687321 0.000000 6 H 2.090395 3.040333 2.739799 2.545188 1.072123 7 H 2.143581 2.425735 1.085197 1.752803 3.326303 8 H 2.092620 2.419931 3.475877 3.746333 1.073491 9 C 2.990252 3.732561 2.526549 2.754681 3.162297 10 H 3.733855 4.605341 3.075613 2.931048 3.748716 11 C 3.161499 3.746365 3.302423 3.670735 3.015756 12 H 2.966260 3.254183 3.423318 4.042094 2.956516 13 C 2.526240 3.074340 1.565566 2.172696 3.302595 14 H 2.754427 2.929379 2.172718 3.056153 3.671084 15 H 3.984251 4.620340 4.215535 4.410938 3.526495 16 H 3.453300 3.993298 2.173766 2.494260 4.258044 6 7 8 9 10 6 H 0.000000 7 H 3.707003 0.000000 8 H 1.821268 4.214502 0.000000 9 C 2.968386 3.453537 3.984359 0.000000 10 H 3.257749 3.994242 4.622019 1.076187 0.000000 11 C 2.958434 4.257937 3.525522 1.315869 2.073682 12 H 3.258661 4.250932 3.252812 2.089984 3.039858 13 C 3.424338 2.173784 4.215366 1.508149 2.207473 14 H 4.043601 2.494268 4.410881 2.141858 3.041900 15 H 3.255743 5.226592 3.882376 2.092578 2.420072 16 H 4.251561 2.463337 5.226454 2.143512 2.425141 11 12 13 14 15 11 C 0.000000 12 H 1.071233 0.000000 13 C 2.490806 2.739805 0.000000 14 H 2.687658 2.546204 1.084125 0.000000 15 H 1.073402 1.820353 3.475864 3.746411 0.000000 16 H 3.326533 3.707329 1.085222 1.752764 4.214434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6946355 3.2748220 2.1922988 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 226.2341981232 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) = -231.684111994 A.U. after 9 cycles Convg = 0.7506D-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 -0.001746499 0.001438362 0.000110520 2 1 -0.000061097 0.000154815 -0.000016247 3 6 -0.000419886 -0.001061207 -0.001297865 4 1 0.000290471 -0.000257102 0.000061009 5 6 -0.006977300 0.000112554 -0.000501429 6 1 -0.000509961 -0.000061587 -0.000199060 7 1 0.000384916 -0.000361190 -0.000392724 8 1 -0.001022250 -0.000008747 0.000099772 9 6 0.001745199 0.001316034 0.000025465 10 1 0.000043580 0.000119711 0.000024813 11 6 0.007239398 0.000418628 -0.000181868 12 1 0.000228266 -0.000102386 0.000792842 13 6 0.000444492 -0.001015016 0.001282749 14 1 -0.000298881 -0.000260758 -0.000061035 15 1 0.001050515 -0.000059832 -0.000150202 16 1 -0.000390963 -0.000372278 0.000403258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239398 RMS 0.001592693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000159469 Magnitude of corrector gradient = 0.0110653606 Magnitude of analytic gradient = 0.0110345039 Magnitude of difference = 0.0035405551 Angle between gradients (degrees)= 18.4371 Pt 19 Step number 2 out of a maximum of 50 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 -1.466641 -0.022105 0.287569 2 1 0 -1.930425 0.074575 1.253728 3 6 0 -0.751339 1.195973 -0.236666 4 1 0 -0.772313 1.211012 -1.319894 5 6 0 -1.468923 -1.187125 -0.326227 6 1 0 -1.003055 -1.323048 -1.282758 7 1 0 -1.229764 2.101269 0.118913 8 1 0 -1.934208 -2.054979 0.102836 9 6 0 1.467203 -0.013348 -0.287239 10 1 0 1.932129 0.086589 -1.252482 11 6 0 1.475552 -1.178628 0.325813 12 1 0 1.007303 -1.318151 1.281152 13 6 0 0.744282 1.200410 0.236746 14 1 0 0.765176 1.215719 1.319967 15 1 0 1.947110 -2.043384 -0.102708 16 1 0 1.217296 2.108518 -0.118890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076060 0.000000 3 C 1.506716 2.206593 0.000000 4 H 2.141636 3.042407 1.083535 0.000000 5 C 1.316824 2.073917 2.490402 2.687694 0.000000 6 H 2.091242 3.040909 2.739185 2.544814 1.072594 7 H 2.143192 2.426154 1.083923 1.752708 3.326994 8 H 2.094116 2.420654 3.476079 3.747112 1.074130 9 C 2.989636 3.731780 2.527240 2.753337 3.162295 10 H 3.732990 4.604406 3.076298 2.929655 3.747993 11 C 3.161567 3.745960 3.303657 3.670371 3.015818 12 H 2.964345 3.251258 3.423070 4.040932 2.955085 13 C 2.526917 3.075031 1.568764 2.173316 3.303868 14 H 2.753010 2.927945 2.173319 3.054957 3.670806 15 H 3.986425 4.621790 4.218175 4.412243 3.528798 16 H 3.450837 3.991134 2.173046 2.491279 4.256762 6 7 8 9 10 6 H 0.000000 7 H 3.707024 0.000000 8 H 1.822811 4.215554 0.000000 9 C 2.967920 3.451116 3.986227 0.000000 10 H 3.256271 3.992146 4.622960 1.076029 0.000000 11 C 2.958353 4.256673 3.527629 1.316730 2.073706 12 H 3.258097 4.248259 3.253280 2.091379 3.041036 13 C 3.424897 2.173083 4.217795 1.506779 2.206667 14 H 4.043039 2.491288 4.411978 2.141626 3.042073 15 H 3.258048 5.226834 3.886774 2.094136 2.420536 16 H 4.249728 2.458598 5.226456 2.143155 2.425740 11 12 13 14 15 11 C 0.000000 12 H 1.073031 0.000000 13 C 2.490484 2.739181 0.000000 14 H 2.688098 2.545708 1.083531 0.000000 15 H 1.074151 1.823258 3.476237 3.747363 0.000000 16 H 3.327129 3.707597 1.083918 1.752659 4.215588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937297 3.2740601 2.1919815 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 226.2055182047 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) = -231.684111876 A.U. after 9 cycles Convg = 0.5890D-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 -0.002216632 -0.000192855 -0.000538590 2 1 -0.000131123 0.000204526 0.000041195 3 6 0.001732078 -0.001348217 -0.000829801 4 1 0.000041196 -0.000245765 -0.000283716 5 6 -0.007076599 0.001080179 -0.000043539 6 1 -0.000742644 -0.000110006 0.000115779 7 1 -0.000296284 0.000223896 -0.000248964 8 1 -0.000637275 0.000352413 -0.000059915 9 6 0.002243537 -0.000065032 0.000474759 10 1 0.000164466 0.000233110 -0.000048519 11 6 0.006796678 0.000952598 0.000372338 12 1 0.000995067 -0.000070620 -0.000366854 13 6 -0.001737663 -0.001365022 0.000814871 14 1 -0.000046025 -0.000244852 0.000285434 15 1 0.000610160 0.000370444 0.000065195 16 1 0.000301062 0.000225205 0.000250326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076599 RMS 0.001604900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112041 Magnitude of corrector gradient = 0.0108385681 Magnitude of analytic gradient = 0.0111190702 Magnitude of difference = 0.0029153800 Angle between gradients (degrees)= 15.1898 Pt 19 Step number 3 out of a maximum of 50 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 -1.466867 -0.022567 0.287459 2 1 0 -1.930651 0.074529 1.253700 3 6 0 -0.750188 1.196126 -0.236392 4 1 0 -0.773164 1.210934 -1.320132 5 6 0 -1.468952 -1.186805 -0.326028 6 1 0 -1.003766 -1.323114 -1.282307 7 1 0 -1.232000 2.101215 0.118267 8 1 0 -1.932258 -2.054857 0.103464 9 6 0 1.467394 -0.013783 -0.287202 10 1 0 1.932300 0.086661 -1.252557 11 6 0 1.475508 -1.178351 0.325702 12 1 0 1.009369 -1.318042 1.280691 13 6 0 0.743127 1.200554 0.236472 14 1 0 0.766009 1.215631 1.320212 15 1 0 1.944937 -2.043292 -0.103381 16 1 0 1.219556 2.108475 -0.118222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076171 0.000000 3 C 1.507734 2.207225 0.000000 4 H 2.141751 3.042334 1.084085 0.000000 5 C 1.315987 2.073565 2.490586 2.687288 0.000000 6 H 2.090466 3.040370 2.739491 2.544800 1.072122 7 H 2.143417 2.425855 1.084947 1.752747 3.326352 8 H 2.092999 2.420192 3.475872 3.746401 1.073607 9 C 2.990017 3.732142 2.526684 2.754447 3.162217 10 H 3.733352 4.604765 3.075589 2.930545 3.748158 11 C 3.161466 3.746038 3.302698 3.670692 3.015736 12 H 2.965890 3.253259 3.423247 4.041957 2.956491 13 C 2.526400 3.074373 1.566400 2.173077 3.302905 14 H 2.754170 2.928910 2.173074 3.056222 3.671084 15 H 3.984531 4.620283 4.216067 4.411184 3.526723 16 H 3.452939 3.992857 2.173991 2.494214 4.257949 6 7 8 9 10 6 H 0.000000 7 H 3.706714 0.000000 8 H 1.821512 4.214679 0.000000 9 C 2.968368 3.453165 3.984500 0.000000 10 H 3.257120 3.993793 4.621656 1.076168 0.000000 11 C 2.958622 4.257837 3.525694 1.316030 2.073600 12 H 3.259094 4.250444 3.252988 2.090255 3.040121 13 C 3.424504 2.174003 4.215813 1.507784 2.207284 14 H 4.043567 2.494187 4.411033 2.141771 3.042031 15 H 3.256282 5.226757 3.882726 2.093022 2.420220 16 H 4.251360 2.462947 5.226511 2.143353 2.425377 11 12 13 14 15 11 C 0.000000 12 H 1.071822 0.000000 13 C 2.490689 2.739453 0.000000 14 H 2.687674 2.545640 1.084087 0.000000 15 H 1.073592 1.821244 3.475973 3.746608 0.000000 16 H 3.326531 3.707041 1.084949 1.752703 4.214685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6944469 3.2746970 2.1922971 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 226.2275203997 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) = -231.684113751 A.U. after 9 cycles Convg = 0.4192D-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 -0.001856336 0.001005930 -0.000014775 2 1 -0.000072360 0.000163699 -0.000014584 3 6 0.000072529 -0.001071695 -0.001266965 4 1 0.000261514 -0.000260313 0.000044457 5 6 -0.007019808 0.000392289 -0.000325985 6 1 -0.000523049 -0.000090192 -0.000199488 7 1 0.000279868 -0.000241002 -0.000345226 8 1 -0.000953487 0.000063009 0.000072854 9 6 0.001869676 0.000988656 0.000042272 10 1 0.000068283 0.000160643 0.000015984 11 6 0.007072169 0.000504801 0.000112995 12 1 0.000461563 -0.000109385 0.000409028 13 6 -0.000061077 -0.001061269 0.001256728 14 1 -0.000265608 -0.000262955 -0.000044468 15 1 0.000946066 0.000059077 -0.000091953 16 1 -0.000279944 -0.000241292 0.000349127 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072169 RMS 0.001565371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065481 Magnitude of corrector gradient = 0.0109543779 Magnitude of analytic gradient = 0.0108452057 Magnitude of difference = 0.0021971954 Angle between gradients (degrees)= 11.5552 Pt 19 Step number 4 out of a maximum of 50 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 -1.466688 -0.022222 0.287531 2 1 0 -1.930363 0.074471 1.253775 3 6 0 -0.751000 1.196012 -0.236572 4 1 0 -0.772400 1.211038 -1.319898 5 6 0 -1.468929 -1.187031 -0.326174 6 1 0 -1.003065 -1.323036 -1.282690 7 1 0 -1.230180 2.101204 0.118815 8 1 0 -1.933479 -2.055039 0.103063 9 6 0 1.467215 -0.013456 -0.287249 10 1 0 1.931883 0.086510 -1.252659 11 6 0 1.475538 -1.178552 0.325808 12 1 0 1.008213 -1.318011 1.281232 13 6 0 0.743948 1.200445 0.236655 14 1 0 0.765264 1.215725 1.319985 15 1 0 1.946170 -2.043477 -0.103008 16 1 0 1.217719 2.108457 -0.118771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076091 0.000000 3 C 1.506979 2.206781 0.000000 4 H 2.141681 3.042443 1.083642 0.000000 5 C 1.316593 2.073775 2.490450 2.687634 0.000000 6 H 2.091090 3.040816 2.739252 2.544822 1.072590 7 H 2.143208 2.426115 1.084106 1.752670 3.326785 8 H 2.093863 2.420528 3.476052 3.747023 1.074006 9 C 2.989688 3.731758 2.527025 2.753475 3.162235 10 H 3.732867 4.604270 3.075922 2.929545 3.747773 11 C 3.161528 3.745844 3.303377 3.670384 3.015798 12 H 2.965071 3.251921 3.423284 4.041355 2.955866 13 C 2.526740 3.074783 1.568066 2.173081 3.303580 14 H 2.753195 2.928012 2.173089 3.055064 3.670789 15 H 3.985673 4.621047 4.217446 4.411724 3.527918 16 H 3.451220 3.991417 2.173083 2.491715 4.256916 6 7 8 9 10 6 H 0.000000 7 H 3.706914 0.000000 8 H 1.822583 4.215356 0.000000 9 C 2.967858 3.451466 3.985614 0.000000 10 H 3.256016 3.992315 4.622255 1.076071 0.000000 11 C 2.958313 4.256825 3.526930 1.316570 2.073691 12 H 3.258675 4.248841 3.253436 2.091095 3.040798 13 C 3.424678 2.173116 4.217183 1.507033 2.206831 14 H 4.043044 2.491723 4.411576 2.141686 3.042141 15 H 3.257096 5.226546 3.885135 2.093878 2.420484 16 H 4.249910 2.459413 5.226276 2.143164 2.425697 11 12 13 14 15 11 C 0.000000 12 H 1.072695 0.000000 13 C 2.490542 2.739270 0.000000 14 H 2.688017 2.545652 1.083647 0.000000 15 H 1.073998 1.822686 3.476167 3.747244 0.000000 16 H 3.326944 3.707369 1.084100 1.752628 4.215382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6938869 3.2743743 2.1921427 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 226.2141100413 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) = -231.684113325 A.U. after 8 cycles Convg = 0.9425D-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 -0.002122977 0.000120898 -0.000387128 2 1 -0.000120138 0.000204509 0.000024134 3 6 0.001301533 -0.001323494 -0.000952449 4 1 0.000079196 -0.000250655 -0.000224200 5 6 -0.006993333 0.000867467 -0.000196238 6 1 -0.000737334 -0.000096735 0.000105927 7 1 -0.000182748 0.000149189 -0.000263182 8 1 -0.000726083 0.000290961 -0.000033832 9 6 0.002135495 0.000173063 0.000369331 10 1 0.000135296 0.000215549 -0.000030036 11 6 0.006874220 0.000866378 0.000283439 12 1 0.000836805 -0.000081588 -0.000154985 13 6 -0.001296205 -0.001328559 0.000948958 14 1 -0.000084199 -0.000250688 0.000221132 15 1 0.000713757 0.000291360 0.000024277 16 1 0.000186716 0.000152346 0.000264853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993333 RMS 0.001574519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037270 Magnitude of corrector gradient = 0.0107666721 Magnitude of analytic gradient = 0.0109085850 Magnitude of difference = 0.0016448519 Angle between gradients (degrees)= 8.6719 Pt 19 Step number 5 out of a maximum of 50 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 = 0.31271 NET REACTION COORDINATE UP TO THIS POINT = 5.96614 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474706 -0.020647 0.286671 2 1 0 -1.935537 0.084038 1.253761 3 6 0 -0.746156 1.191521 -0.240696 4 1 0 -0.765152 1.198445 -1.325109 5 6 0 -1.496519 -1.184301 -0.326678 6 1 0 -1.034870 -1.328438 -1.283502 7 1 0 -1.231155 2.100239 0.103481 8 1 0 -1.970524 -2.045233 0.104789 9 6 0 1.475283 -0.011750 -0.286437 10 1 0 1.937515 0.096468 -1.252469 11 6 0 1.502868 -1.175716 0.326410 12 1 0 1.041341 -1.323219 1.281791 13 6 0 0.739134 1.195949 0.240749 14 1 0 0.757981 1.203111 1.325156 15 1 0 1.982975 -2.033391 -0.104756 16 1 0 1.218739 2.107559 -0.103403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076376 0.000000 3 C 1.509389 2.207838 0.000000 4 H 2.141843 3.043398 1.084601 0.000000 5 C 1.315584 2.073453 2.492984 2.685003 0.000000 6 H 2.090267 3.040393 2.742443 2.541578 1.072104 7 H 2.142670 2.425771 1.086025 1.752501 3.323200 8 H 2.092335 2.419742 3.477789 3.744193 1.073336 9 C 3.005157 3.743671 2.526805 2.750084 3.195012 10 H 3.745120 4.613228 3.070002 2.919596 3.780218 11 C 3.194012 3.777511 3.314141 3.675333 3.069678 12 H 3.002907 3.292865 3.440499 4.051930 3.007858 13 C 2.526520 3.068615 1.561376 2.171358 3.314469 14 H 2.749714 2.917612 2.171280 3.056773 3.675740 15 H 4.019939 4.656587 4.226901 4.414321 3.588466 16 H 3.454861 3.985723 2.172277 2.500976 4.273034 6 7 8 9 10 6 H 0.000000 7 H 3.703792 0.000000 8 H 1.821152 4.210892 0.000000 9 C 3.004775 3.455045 4.020161 0.000000 10 H 3.296422 3.986749 4.658519 1.076377 0.000000 11 C 3.009195 4.272758 3.587427 1.315735 2.073699 12 H 3.300213 4.274660 3.313302 2.089879 3.039919 13 C 3.441361 2.172238 4.226818 1.509430 2.207867 14 H 4.053166 2.500798 4.414269 2.141879 3.043043 15 H 3.315689 5.240313 3.959066 2.092317 2.419837 16 H 4.275215 2.458624 5.240269 2.142613 2.425176 11 12 13 14 15 11 C 0.000000 12 H 1.071222 0.000000 13 C 2.493075 2.742500 0.000000 14 H 2.685362 2.542541 1.084595 0.000000 15 H 1.073318 1.820310 3.477808 3.744356 0.000000 16 H 3.323456 3.704115 1.086045 1.752457 4.210881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7153580 3.2145473 2.1705870 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 225.7670646072 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) = -231.685122958 A.U. after 10 cycles Convg = 0.5079D-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 -0.001223498 0.001674087 0.000129734 2 1 0.000059227 0.000110822 -0.000086234 3 6 -0.002248333 -0.000894374 -0.001726538 4 1 0.000482657 -0.000255728 0.000317273 5 6 -0.006001332 0.000069534 -0.000243559 6 1 -0.000364447 -0.000022753 -0.000355097 7 1 0.000774352 -0.000665264 -0.000439687 8 1 -0.001072713 -0.000054443 0.000126295 9 6 0.001217796 0.001554354 0.000001223 10 1 -0.000094915 0.000072889 0.000080935 11 6 0.006346711 0.000339916 -0.000421134 12 1 0.000045502 -0.000079917 0.000923051 13 6 0.002272588 -0.000843843 0.001711415 14 1 -0.000480811 -0.000261054 -0.000309006 15 1 0.001070647 -0.000067651 -0.000155244 16 1 -0.000783429 -0.000676574 0.000446571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346711 RMS 0.001509136 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 50 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 -1.474260 -0.019828 0.286730 2 1 0 -1.934440 0.083862 1.253919 3 6 0 -0.749495 1.191027 -0.241453 4 1 0 -0.762990 1.198273 -1.324632 5 6 0 -1.496055 -1.184657 -0.326923 6 1 0 -1.034033 -1.327686 -1.284609 7 1 0 -1.226886 2.100193 0.104459 8 1 0 -1.974230 -2.045099 0.103550 9 6 0 1.474842 -0.010978 -0.286412 10 1 0 1.936087 0.096055 -1.252683 11 6 0 1.502566 -1.176022 0.326537 12 1 0 1.039180 -1.322680 1.283271 13 6 0 0.742485 1.195477 0.241514 14 1 0 0.755890 1.202913 1.324707 15 1 0 1.986672 -2.033255 -0.103631 16 1 0 1.214400 2.107484 -0.104395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076091 0.000000 3 C 1.506795 2.205912 0.000000 4 H 2.141533 3.043540 1.083288 0.000000 5 C 1.316765 2.073737 2.491692 2.685360 0.000000 6 H 2.091268 3.040942 2.740995 2.540775 1.072886 7 H 2.142173 2.426414 1.083577 1.752416 3.323970 8 H 2.094099 2.420209 3.477286 3.745166 1.074393 9 C 3.004293 3.742301 2.528737 2.747377 3.194587 10 H 3.743486 4.611310 3.071466 2.916347 3.778472 11 C 3.193723 3.776289 3.316220 3.673742 3.069008 12 H 3.001316 3.289626 3.441346 4.050207 3.006524 13 C 2.528432 3.070274 1.568210 2.172390 3.316507 14 H 2.747010 2.914646 2.172368 3.053853 3.674184 15 H 4.022975 4.658353 4.231029 4.415231 3.591569 16 H 3.450699 3.981866 2.171534 2.495138 4.270160 6 7 8 9 10 6 H 0.000000 7 H 3.703655 0.000000 8 H 1.823633 4.212122 0.000000 9 C 3.004092 3.450964 4.023160 0.000000 10 H 3.293883 3.982813 4.659880 1.076049 0.000000 11 C 3.008842 4.269989 3.590701 1.316739 2.073657 12 H 3.300340 4.270914 3.315761 2.091475 3.041104 13 C 3.442589 2.171570 4.230947 1.506846 2.205910 14 H 4.051702 2.495098 4.415243 2.141525 3.043179 15 H 3.319216 5.239814 3.966334 2.094036 2.420091 16 H 4.271855 2.450214 5.239709 2.142158 2.425952 11 12 13 14 15 11 C 0.000000 12 H 1.073115 0.000000 13 C 2.491778 2.741240 0.000000 14 H 2.685740 2.541769 1.083301 0.000000 15 H 1.074361 1.823775 3.477332 3.745365 0.000000 16 H 3.324177 3.704368 1.083565 1.752373 4.212140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154231 3.2132547 2.1702748 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 225.7395268477 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) = -231.685129035 A.U. after 9 cycles Convg = 0.8709D-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 -0.001991108 -0.000245150 -0.000567940 2 1 -0.000103730 0.000192262 0.000064119 3 6 0.002247375 -0.001483548 -0.000706274 4 1 -0.000082307 -0.000224194 -0.000477364 5 6 -0.006307420 0.000884608 0.000077854 6 1 -0.000718209 -0.000096137 0.000181120 7 1 -0.000509735 0.000449285 -0.000187763 8 1 -0.000363631 0.000486286 -0.000127796 9 6 0.001980854 -0.000177447 0.000571944 10 1 0.000121079 0.000193246 -0.000086913 11 6 0.006166319 0.000861308 0.000083163 12 1 0.000841210 -0.000051517 -0.000320114 13 6 -0.002239846 -0.001490613 0.000722277 14 1 0.000078324 -0.000220324 0.000469960 15 1 0.000364485 0.000466440 0.000116871 16 1 0.000516342 0.000455495 0.000186855 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307420 RMS 0.001495009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000352607 Magnitude of corrector gradient = 0.0098726569 Magnitude of analytic gradient = 0.0103577233 Magnitude of difference = 0.0050337907 Angle between gradients (degrees)= 28.6872 Pt 20 Step number 2 out of a maximum of 50 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 -1.474447 -0.020429 0.286705 2 1 0 -1.934537 0.084069 1.254031 3 6 0 -0.746920 1.191304 -0.241049 4 1 0 -0.764569 1.197747 -1.325306 5 6 0 -1.496177 -1.184293 -0.326568 6 1 0 -1.035463 -1.328055 -1.283821 7 1 0 -1.230543 2.100246 0.102818 8 1 0 -1.970915 -2.044888 0.104853 9 6 0 1.474987 -0.011574 -0.286415 10 1 0 1.936197 0.096215 -1.252837 11 6 0 1.502625 -1.175670 0.326221 12 1 0 1.040978 -1.322777 1.282461 13 6 0 0.739906 1.195746 0.241112 14 1 0 0.757427 1.202423 1.325366 15 1 0 1.983363 -2.033122 -0.104850 16 1 0 1.218121 2.107549 -0.102751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076254 0.000000 3 C 1.508680 2.207186 0.000000 4 H 2.141602 3.043368 1.084420 0.000000 5 C 1.315733 2.073450 2.492421 2.684557 0.000000 6 H 2.090250 3.040250 2.741861 2.540626 1.072035 7 H 2.142560 2.426081 1.085501 1.752477 3.323120 8 H 2.092364 2.419585 3.477176 3.743702 1.073370 9 C 3.004614 3.742590 2.527023 2.749066 3.194480 10 H 3.743833 4.611629 3.069536 2.917664 3.778739 11 C 3.193603 3.776488 3.314335 3.674346 3.069043 12 H 3.002499 3.291461 3.440678 4.051357 3.007542 13 C 2.526760 3.068302 1.563058 2.171892 3.314651 14 H 2.748717 2.915901 2.171828 3.056560 3.674783 15 H 4.020037 4.656071 4.227282 4.413520 3.588436 16 H 3.453967 3.984292 2.172560 2.500688 4.272439 6 7 8 9 10 6 H 0.000000 7 H 3.703251 0.000000 8 H 1.821355 4.210735 0.000000 9 C 3.005046 3.454155 4.020162 0.000000 10 H 3.295492 3.985246 4.657592 1.076245 0.000000 11 C 3.009543 4.272206 3.587482 1.315753 2.073427 12 H 3.301126 4.274161 3.313563 2.090213 3.040179 13 C 3.441936 2.172537 4.227153 1.508725 2.207252 14 H 4.052854 2.500547 4.413449 2.141617 3.043078 15 H 3.316685 5.239948 3.959853 2.092383 2.419539 16 H 4.275154 2.457289 5.239827 2.142521 2.425654 11 12 13 14 15 11 C 0.000000 12 H 1.071986 0.000000 13 C 2.492508 2.741899 0.000000 14 H 2.684947 2.541433 1.084416 0.000000 15 H 1.073385 1.821349 3.477277 3.743954 0.000000 16 H 3.323325 3.703692 1.085503 1.752430 4.210791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160475 3.2148877 2.1710037 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 225.7769249438 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) = -231.685130600 A.U. after 9 cycles Convg = 0.4392D-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 -0.001346702 0.001342259 0.000041696 2 1 -0.000004917 0.000119500 -0.000015628 3 6 -0.001194770 -0.000956967 -0.001593949 4 1 0.000392366 -0.000235470 0.000212110 5 6 -0.006194488 0.000267003 -0.000145617 6 1 -0.000327650 -0.000066847 -0.000381349 7 1 0.000524806 -0.000430319 -0.000358767 8 1 -0.000963720 -0.000072322 0.000127803 9 6 0.001352482 0.001343381 -0.000029750 10 1 -0.000000761 0.000121171 0.000010070 11 6 0.006188369 0.000316161 0.000107002 12 1 0.000340818 -0.000070811 0.000417515 13 6 0.001204880 -0.000941456 0.001584347 14 1 -0.000390391 -0.000239046 -0.000206743 15 1 0.000945969 -0.000061371 -0.000128892 16 1 -0.000526289 -0.000434866 0.000360151 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194488 RMS 0.001428831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000205123 Magnitude of corrector gradient = 0.0098139000 Magnitude of analytic gradient = 0.0098992344 Magnitude of difference = 0.0039223559 Angle between gradients (degrees)= 22.9484 Pt 20 Step number 3 out of a maximum of 50 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 -1.474168 -0.019935 0.286746 2 1 0 -1.934134 0.083827 1.254074 3 6 0 -0.748682 1.191116 -0.241372 4 1 0 -0.763152 1.198179 -1.324775 5 6 0 -1.496116 -1.184597 -0.326742 6 1 0 -1.033827 -1.327806 -1.284438 7 1 0 -1.227727 2.100104 0.103973 8 1 0 -1.972774 -2.045232 0.104179 9 6 0 1.474698 -0.011088 -0.286487 10 1 0 1.935623 0.096018 -1.252982 11 6 0 1.502584 -1.175971 0.326427 12 1 0 1.039973 -1.322571 1.283194 13 6 0 0.741670 1.195556 0.241433 14 1 0 0.756018 1.202801 1.324845 15 1 0 1.985014 -2.033449 -0.104279 16 1 0 1.215281 2.107393 -0.103890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076131 0.000000 3 C 1.507276 2.206296 0.000000 4 H 2.141575 3.043590 1.083522 0.000000 5 C 1.316544 2.073581 2.491979 2.685318 0.000000 6 H 2.091184 3.040938 2.741216 2.540767 1.073034 7 H 2.142126 2.426338 1.083978 1.752318 3.323674 8 H 2.093745 2.420050 3.477320 3.744971 1.074052 9 C 3.004078 3.741988 2.527993 2.747425 3.194445 10 H 3.743111 4.610911 3.070519 2.916042 3.778191 11 C 3.193594 3.776063 3.315674 3.673774 3.069023 12 H 3.001779 3.290003 3.441251 4.050549 3.007105 13 C 2.527727 3.069415 1.566610 2.171981 3.315967 14 H 2.747082 2.914452 2.171933 3.054240 3.674169 15 H 4.021576 4.657005 4.229622 4.414232 3.590028 16 H 3.451268 3.982172 2.171547 2.496283 4.270660 6 7 8 9 10 6 H 0.000000 7 H 3.703492 0.000000 8 H 1.823343 4.211758 0.000000 9 C 3.003723 3.451477 4.021869 0.000000 10 H 3.293312 3.983023 4.658584 1.076121 0.000000 11 C 3.008541 4.270451 3.589306 1.316585 2.073648 12 H 3.300517 4.271737 3.314961 2.091141 3.040851 13 C 3.442097 2.171549 4.229628 1.507322 2.206306 14 H 4.051651 2.496182 4.414301 2.141593 3.043292 15 H 3.317244 5.239402 3.963292 2.093697 2.420039 16 H 4.272327 2.451846 5.239397 2.142102 2.425889 11 12 13 14 15 11 C 0.000000 12 H 1.072801 0.000000 13 C 2.492059 2.741389 0.000000 14 H 2.685658 2.541628 1.083531 0.000000 15 H 1.074018 1.823055 3.477340 3.745149 0.000000 16 H 3.323883 3.703969 1.083975 1.752282 4.211777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7153567 3.2141846 2.1706776 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 225.7554687121 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) = -231.685133388 A.U. after 9 cycles Convg = 0.4828D-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 -0.001868298 0.000068863 -0.000429944 2 1 -0.000084132 0.000199632 0.000045518 3 6 0.001286441 -0.001397334 -0.000940555 4 1 0.000022109 -0.000236348 -0.000340639 5 6 -0.006017902 0.000794281 -0.000202504 6 1 -0.000779801 -0.000066838 0.000259131 7 1 -0.000273000 0.000283752 -0.000217018 8 1 -0.000574702 0.000317245 -0.000056272 9 6 0.001854128 0.000065838 0.000468536 10 1 0.000072301 0.000182063 -0.000054060 11 6 0.006091333 0.000892831 0.000036702 12 1 0.000704542 -0.000064698 -0.000111257 13 6 -0.001264252 -0.001387508 0.000950290 14 1 -0.000022623 -0.000235282 0.000337918 15 1 0.000581433 0.000296622 0.000035616 16 1 0.000272420 0.000286882 0.000218537 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091333 RMS 0.001398984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112032 Magnitude of corrector gradient = 0.0095933626 Magnitude of analytic gradient = 0.0096924481 Magnitude of difference = 0.0028592544 Angle between gradients (degrees)= 17.0418 Pt 20 Step number 4 out of a maximum of 50 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 -1.474397 -0.020321 0.286701 2 1 0 -1.934291 0.083876 1.254121 3 6 0 -0.747495 1.191240 -0.241118 4 1 0 -0.764320 1.198009 -1.325157 5 6 0 -1.496102 -1.184345 -0.326655 6 1 0 -1.035217 -1.327725 -1.284002 7 1 0 -1.229868 2.100144 0.103260 8 1 0 -1.971095 -2.045141 0.104618 9 6 0 1.474930 -0.011479 -0.286399 10 1 0 1.935792 0.095919 -1.252989 11 6 0 1.502598 -1.175706 0.326282 12 1 0 1.040518 -1.322454 1.282804 13 6 0 0.740491 1.195689 0.241187 14 1 0 0.757198 1.202676 1.325228 15 1 0 1.983510 -2.033398 -0.104671 16 1 0 1.217434 2.107446 -0.103192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076226 0.000000 3 C 1.508264 2.206916 0.000000 4 H 2.141640 3.043485 1.084191 0.000000 5 C 1.315914 2.073463 2.492215 2.684794 0.000000 6 H 2.090285 3.040234 2.741455 2.540553 1.072141 7 H 2.142386 2.426114 1.085075 1.752415 3.323188 8 H 2.092787 2.419798 3.477196 3.744140 1.073585 9 C 3.004505 3.742336 2.527400 2.748839 3.194411 10 H 3.743467 4.611213 3.069795 2.917261 3.778236 11 C 3.193584 3.776193 3.314708 3.674328 3.068974 12 H 3.002094 3.290603 3.440637 4.051127 3.007303 13 C 2.527148 3.068651 1.564205 2.172071 3.315019 14 H 2.748505 2.915627 2.172020 3.056073 3.674772 15 H 4.020295 4.655999 4.227918 4.413858 3.588575 16 H 3.453312 3.983780 2.172418 2.499524 4.271897 6 7 8 9 10 6 H 0.000000 7 H 3.703062 0.000000 8 H 1.821763 4.211033 0.000000 9 C 3.004755 3.453508 4.020418 0.000000 10 H 3.294635 3.984688 4.657360 1.076209 0.000000 11 C 3.009423 4.271686 3.587700 1.315890 2.073351 12 H 3.301090 4.273190 3.313640 2.090399 3.040320 13 C 3.441941 2.172413 4.227803 1.508311 2.206989 14 H 4.052624 2.499418 4.413817 2.141647 3.043222 15 H 3.316853 5.239772 3.960157 2.092805 2.419691 16 H 4.274243 2.456006 5.239645 2.142362 2.425761 11 12 13 14 15 11 C 0.000000 12 H 1.072375 0.000000 13 C 2.492300 2.741537 0.000000 14 H 2.685184 2.541328 1.084192 0.000000 15 H 1.073607 1.822022 3.477314 3.744412 0.000000 16 H 3.323380 3.703580 1.085069 1.752372 4.211112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7159464 3.2146928 2.1709423 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 225.7717308368 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) = -231.685132817 A.U. after 9 cycles Convg = 0.3891D-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 -0.001477448 0.001019949 -0.000039936 2 1 -0.000025187 0.000143044 -0.000002081 3 6 -0.000456950 -0.001056164 -0.001409216 4 1 0.000295258 -0.000244771 0.000073459 5 6 -0.006207852 0.000364478 -0.000086132 6 1 -0.000389813 -0.000091740 -0.000318191 7 1 0.000314089 -0.000226139 -0.000316960 8 1 -0.000857095 0.000058875 0.000074086 9 6 0.001480534 0.001062948 0.000016633 10 1 0.000030629 0.000156931 -0.000005989 11 6 0.006087672 0.000337249 0.000258039 12 1 0.000511746 -0.000072351 0.000171969 13 6 0.000463326 -0.001054524 0.001406944 14 1 -0.000293870 -0.000246411 -0.000072214 15 1 0.000835967 0.000075276 -0.000066674 16 1 -0.000311006 -0.000226653 0.000316263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006207852 RMS 0.001383998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057042 Magnitude of corrector gradient = 0.0095168501 Magnitude of analytic gradient = 0.0095886213 Magnitude of difference = 0.0020474193 Angle between gradients (degrees)= 12.2962 Pt 20 Step number 5 out of a maximum of 50 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 -1.474228 -0.020039 0.286736 2 1 0 -1.934082 0.083727 1.254145 3 6 0 -0.748330 1.191157 -0.241270 4 1 0 -0.763553 1.198247 -1.324853 5 6 0 -1.496104 -1.184529 -0.326741 6 1 0 -1.033889 -1.327723 -1.284362 7 1 0 -1.228267 2.100098 0.103917 8 1 0 -1.971986 -2.045350 0.104307 9 6 0 1.474745 -0.011191 -0.286488 10 1 0 1.935524 0.095899 -1.253097 11 6 0 1.502562 -1.175907 0.326434 12 1 0 1.040296 -1.322410 1.283164 13 6 0 0.741321 1.195597 0.241336 14 1 0 0.756401 1.202874 1.324923 15 1 0 1.984171 -2.033595 -0.104433 16 1 0 1.215847 2.107390 -0.103822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.507552 2.206507 0.000000 4 H 2.141611 3.043604 1.083713 0.000000 5 C 1.316386 2.073523 2.492059 2.685234 0.000000 6 H 2.091001 3.040815 2.741230 2.540718 1.072933 7 H 2.142171 2.426304 1.084282 1.752335 3.323549 8 H 2.093545 2.420027 3.477317 3.744827 1.073908 9 C 3.004181 3.742013 2.527795 2.747894 3.194415 10 H 3.743118 4.610885 3.070253 2.916390 3.778055 11 C 3.193569 3.775956 3.315387 3.674048 3.068991 12 H 3.001978 3.290134 3.441090 4.050844 3.007345 13 C 2.527546 3.069172 1.565882 2.172004 3.315688 14 H 2.747554 2.914824 2.171937 3.054766 3.674434 15 H 4.020938 4.656338 4.228984 4.414092 3.589240 16 H 3.451810 3.982630 2.171720 2.497095 4.270960 6 7 8 9 10 6 H 0.000000 7 H 3.703385 0.000000 8 H 1.823024 4.211634 0.000000 9 C 3.003707 3.451989 4.021253 0.000000 10 H 3.293188 3.983449 4.657910 1.076160 0.000000 11 C 3.008537 4.270731 3.588558 1.316438 2.073611 12 H 3.300676 4.272067 3.314541 2.090897 3.040667 13 C 3.441841 2.171700 4.229013 1.507597 2.206533 14 H 4.051843 2.496953 4.414177 2.141639 3.043339 15 H 3.316500 5.239330 3.961677 2.093508 2.420029 16 H 4.272586 2.452937 5.239356 2.142144 2.425874 11 12 13 14 15 11 C 0.000000 12 H 1.072607 0.000000 13 C 2.492140 2.741378 0.000000 14 H 2.685579 2.541535 1.083716 0.000000 15 H 1.073882 1.822666 3.477343 3.745025 0.000000 16 H 3.323757 3.703792 1.084285 1.752299 4.211660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7153978 3.2144473 2.1708004 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 225.7604010919 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) = -231.685132967 A.U. after 8 cycles Convg = 0.8964D-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 -0.001762629 0.000294913 -0.000324785 2 1 -0.000072929 0.000195343 0.000030736 3 6 0.000768740 -0.001296858 -0.001070423 4 1 0.000101307 -0.000242965 -0.000221031 5 6 -0.005966676 0.000685573 -0.000254596 6 1 -0.000739421 -0.000063497 0.000186404 7 1 -0.000112602 0.000144264 -0.000247794 8 1 -0.000673394 0.000247805 -0.000021683 9 6 0.001749965 0.000276393 0.000362817 10 1 0.000051330 0.000175906 -0.000032521 11 6 0.006089551 0.000805907 0.000025877 12 1 0.000621666 -0.000073881 0.000018179 13 6 -0.000741566 -0.001282195 0.001073643 14 1 -0.000099364 -0.000243789 0.000222534 15 1 0.000677970 0.000232616 0.000002334 16 1 0.000108052 0.000144464 0.000250310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006089551 RMS 0.001367151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030116 Magnitude of corrector gradient = 0.0094568448 Magnitude of analytic gradient = 0.0094718973 Magnitude of difference = 0.0014944354 Angle between gradients (degrees)= 9.0560 Pt 20 Step number 6 out of a maximum of 50 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 = 0.31021 NET REACTION COORDINATE UP TO THIS POINT = 6.27635 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481895 -0.017982 0.285930 2 1 0 -1.937400 0.093499 1.254740 3 6 0 -0.744584 1.186179 -0.246223 4 1 0 -0.754702 1.184483 -1.330422 5 6 0 -1.523415 -1.181823 -0.327233 6 1 0 -1.067310 -1.332390 -1.285817 7 1 0 -1.227315 2.099066 0.087493 8 1 0 -2.009481 -2.035458 0.106274 9 6 0 1.482508 -0.009046 -0.285496 10 1 0 1.939056 0.105473 -1.253438 11 6 0 1.529783 -1.172997 0.326720 12 1 0 1.071724 -1.326913 1.284778 13 6 0 0.737661 1.190705 0.246289 14 1 0 0.747668 1.189273 1.330492 15 1 0 2.021784 -2.023533 -0.106389 16 1 0 1.214887 2.106421 -0.087487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076339 0.000000 3 C 1.508912 2.206727 0.000000 4 H 2.141804 3.045009 1.084248 0.000000 5 C 1.316137 2.073757 2.494107 2.682669 0.000000 6 H 2.090439 3.040501 2.743738 2.536605 1.072187 7 H 2.141513 2.426723 1.085246 1.752229 3.320226 8 H 2.093043 2.420047 3.478960 3.742537 1.073723 9 C 3.018988 3.752147 2.527853 2.742533 3.226874 10 H 3.753372 4.617143 3.063386 2.902847 3.808371 11 C 3.225822 3.806125 3.326668 3.677323 3.122459 12 H 3.038415 3.327656 3.458116 4.059829 3.058492 13 C 2.527632 3.062154 1.561934 2.170991 3.327203 14 H 2.742175 2.901042 2.170911 3.055748 3.678038 15 H 4.056096 4.691442 4.239646 4.415710 3.650436 16 H 3.453283 3.973705 2.170615 2.504822 4.285828 6 7 8 9 10 6 H 0.000000 7 H 3.699523 0.000000 8 H 1.822061 4.207900 0.000000 9 C 3.041948 3.453462 4.056330 0.000000 10 H 3.332676 3.974722 4.692904 1.076319 0.000000 11 C 3.061139 4.285466 3.649497 1.315989 2.073377 12 H 3.344166 4.296092 3.374127 2.090760 3.040812 13 C 3.459953 2.170592 4.239637 1.508971 2.206866 14 H 4.061773 2.504661 4.415820 2.141816 3.044786 15 H 3.378051 5.252624 4.036888 2.093097 2.419758 16 H 4.297655 2.448474 5.252547 2.141501 2.426450 11 12 13 14 15 11 C 0.000000 12 H 1.073025 0.000000 13 C 2.494196 2.743804 0.000000 14 H 2.683204 2.537380 1.084250 0.000000 15 H 1.073806 1.822975 3.479178 3.743009 0.000000 16 H 3.320438 3.700188 1.085212 1.752175 4.208083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379060 3.1558911 2.1496970 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 225.3142566685 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) = -231.686034914 A.U. after 10 cycles Convg = 0.4311D-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 -0.001148653 0.000780334 -0.000290518 2 1 0.000044081 0.000097899 -0.000033538 3 6 -0.001099937 -0.001077749 -0.001437531 4 1 0.000305137 -0.000232136 0.000082942 5 6 -0.005460527 0.000551400 0.000346301 6 1 -0.000295517 -0.000066212 -0.000417137 7 1 0.000324711 -0.000245430 -0.000321228 8 1 -0.000737424 0.000168842 0.000036805 9 6 0.001158352 0.000934356 0.000145583 10 1 -0.000026373 0.000148080 0.000023278 11 6 0.005132373 0.000316709 0.000312844 12 1 0.000638785 -0.000016632 -0.000120486 13 6 0.001095651 -0.001112718 0.001441026 14 1 -0.000299105 -0.000233741 -0.000082065 15 1 0.000683897 0.000221504 0.000000636 16 1 -0.000315451 -0.000234507 0.000313087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005460527 RMS 0.001230036 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 50 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 -1.481723 -0.017669 0.285727 2 1 0 -1.936774 0.093204 1.254658 3 6 0 -0.746696 1.185881 -0.246803 4 1 0 -0.753840 1.184397 -1.330388 5 6 0 -1.523216 -1.181818 -0.327155 6 1 0 -1.065936 -1.331996 -1.286386 7 1 0 -1.225914 2.099082 0.087777 8 1 0 -2.010935 -2.035143 0.105803 9 6 0 1.482231 -0.008709 -0.285518 10 1 0 1.937990 0.105547 -1.253726 11 6 0 1.529558 -1.173077 0.326885 12 1 0 1.073213 -1.326398 1.285241 13 6 0 0.739768 1.190349 0.246887 14 1 0 0.746860 1.189001 1.330499 15 1 0 2.022653 -2.023213 -0.106052 16 1 0 1.213471 2.106430 -0.087677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076193 0.000000 3 C 1.507443 2.205588 0.000000 4 H 2.141636 3.045078 1.083610 0.000000 5 C 1.316278 2.073365 2.493078 2.682796 0.000000 6 H 2.090902 3.040799 2.742690 2.536055 1.073211 7 H 2.141322 2.427032 1.084219 1.752340 3.320371 8 H 2.093476 2.419758 3.478165 3.742776 1.074005 9 C 3.018514 3.751283 2.529162 2.741400 3.226551 10 H 3.752271 4.615836 3.064075 2.900990 3.807334 11 C 3.225597 3.805218 3.327932 3.676703 3.122062 12 H 3.039655 3.328096 3.459880 4.060017 3.059766 13 C 2.529000 3.063202 1.566309 2.172256 3.328332 14 H 2.741202 2.899727 2.172234 3.054905 3.677206 15 H 4.056643 4.691248 4.241154 4.415504 3.651030 16 H 3.451854 3.972277 2.171401 2.502955 4.284784 6 7 8 9 10 6 H 0.000000 7 H 3.699489 0.000000 8 H 1.823631 4.208135 0.000000 9 C 3.040720 3.451983 4.057311 0.000000 10 H 3.330341 3.972921 4.693067 1.076196 0.000000 11 C 3.060145 4.284487 3.650633 1.316446 2.073651 12 H 3.345034 4.295791 3.377182 2.090666 3.040504 13 C 3.460306 2.171409 4.241470 1.507464 2.205532 14 H 4.060757 2.502887 4.415928 2.141680 3.044813 15 H 3.377921 5.252054 4.039165 2.093439 2.419905 16 H 4.295971 2.445698 5.252319 2.141305 2.426547 11 12 13 14 15 11 C 0.000000 12 H 1.072476 0.000000 13 C 2.493181 2.742878 0.000000 14 H 2.683146 2.536886 1.083637 0.000000 15 H 1.073922 1.822823 3.478123 3.742946 0.000000 16 H 3.320683 3.699849 1.084219 1.752320 4.208213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7385966 3.1549707 2.1495400 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 225.3036996220 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) = -231.686036361 A.U. after 9 cycles Convg = 0.4871D-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 -0.001583947 0.000277210 -0.000301163 2 1 -0.000056531 0.000175235 0.000046337 3 6 0.001491005 -0.001206233 -0.000793442 4 1 0.000041332 -0.000226762 -0.000293818 5 6 -0.005232997 0.000509273 -0.000260515 6 1 -0.000728490 -0.000054101 0.000239753 7 1 -0.000207299 0.000200761 -0.000226790 8 1 -0.000469675 0.000293155 -0.000030149 9 6 0.001554033 0.000132811 0.000417755 10 1 0.000025210 0.000127565 -0.000052175 11 6 0.005528132 0.000828013 -0.000287450 12 1 0.000434096 -0.000095921 0.000219153 13 6 -0.001459969 -0.001182008 0.000827680 14 1 -0.000043377 -0.000226678 0.000279759 15 1 0.000502209 0.000244401 -0.000014441 16 1 0.000206268 0.000203280 0.000229507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528132 RMS 0.001249160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096024 Magnitude of corrector gradient = 0.0083785794 Magnitude of analytic gradient = 0.0086544333 Magnitude of difference = 0.0027495194 Angle between gradients (degrees)= 18.4869 Pt 21 Step number 2 out of a maximum of 50 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 -1.481695 -0.017899 0.285827 2 1 0 -1.936476 0.093421 1.254912 3 6 0 -0.744926 1.186018 -0.246454 4 1 0 -0.754475 1.184079 -1.330643 5 6 0 -1.523256 -1.181713 -0.327148 6 1 0 -1.067777 -1.332180 -1.286053 7 1 0 -1.227209 2.099110 0.087062 8 1 0 -2.009328 -2.035070 0.106450 9 6 0 1.482262 -0.008997 -0.285431 10 1 0 1.937902 0.105346 -1.253733 11 6 0 1.529661 -1.172887 0.326656 12 1 0 1.072279 -1.326736 1.284928 13 6 0 0.738016 1.190506 0.246552 14 1 0 0.747485 1.188801 1.330732 15 1 0 2.021580 -2.023151 -0.106602 16 1 0 1.214813 2.106444 -0.087019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076264 0.000000 3 C 1.508498 2.206277 0.000000 4 H 2.141628 3.044956 1.084233 0.000000 5 C 1.316027 2.073556 2.493683 2.682349 0.000000 6 H 2.090328 3.040309 2.743414 2.536081 1.072193 7 H 2.141494 2.426875 1.085157 1.752325 3.320092 8 H 2.092738 2.419659 3.478313 3.742033 1.073542 9 C 3.018519 3.751122 2.527834 2.742060 3.226474 10 H 3.752209 4.615652 3.062683 2.901461 3.807189 11 C 3.225512 3.805168 3.326655 3.676848 3.122153 12 H 3.038756 3.327214 3.458510 4.059856 3.058859 13 C 2.527627 3.061584 1.562751 2.171432 3.327146 14 H 2.741750 2.899871 2.171362 3.055948 3.677521 15 H 4.055610 4.690395 4.239325 4.414870 3.650002 16 H 3.452970 3.972866 2.170986 2.505085 4.285633 6 7 8 9 10 6 H 0.000000 7 H 3.699272 0.000000 8 H 1.821987 4.207556 0.000000 9 C 3.042163 3.453129 4.055829 0.000000 10 H 3.331911 3.973758 4.691706 1.076239 0.000000 11 C 3.061518 4.285289 3.649150 1.315879 2.073203 12 H 3.345117 4.296388 3.374441 2.090586 3.040552 13 C 3.460305 2.170970 4.239324 1.508547 2.206389 14 H 4.061784 2.504954 4.415001 2.141635 3.044737 15 H 3.378264 5.252159 4.036552 2.092764 2.419382 16 H 4.297910 2.448230 5.252109 2.141491 2.426617 11 12 13 14 15 11 C 0.000000 12 H 1.072917 0.000000 13 C 2.493741 2.743439 0.000000 14 H 2.682823 2.536832 1.084222 0.000000 15 H 1.073614 1.822779 3.478483 3.742444 0.000000 16 H 3.320281 3.699902 1.085149 1.752279 4.207708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387762 3.1562512 2.1500979 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 225.3297455162 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) = -231.686036609 A.U. after 9 cycles Convg = 0.4586D-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 -0.001193569 0.000793167 -0.000191155 2 1 -0.000003690 0.000109263 0.000011667 3 6 -0.000650355 -0.000986446 -0.001393508 4 1 0.000288536 -0.000219965 0.000080078 5 6 -0.005475385 0.000538064 0.000199199 6 1 -0.000290808 -0.000078693 -0.000410585 7 1 0.000269993 -0.000220656 -0.000309732 8 1 -0.000760340 0.000041748 0.000092376 9 6 0.001197985 0.000949417 0.000059255 10 1 0.000029779 0.000156738 -0.000021736 11 6 0.005170431 0.000309282 0.000371889 12 1 0.000604264 -0.000031831 -0.000046568 13 6 0.000647530 -0.001001597 0.001381405 14 1 -0.000283603 -0.000222700 -0.000071247 15 1 0.000715444 0.000087227 -0.000058845 16 1 -0.000266213 -0.000223019 0.000307506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005475385 RMS 0.001214995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069785 Magnitude of corrector gradient = 0.0083577496 Magnitude of analytic gradient = 0.0084177307 Magnitude of difference = 0.0023604894 Angle between gradients (degrees)= 16.1728 Pt 21 Step number 3 out of a maximum of 50 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 -1.481564 -0.017665 0.285744 2 1 0 -1.936415 0.093145 1.254807 3 6 0 -0.746216 1.185886 -0.246712 4 1 0 -0.753712 1.184366 -1.330385 5 6 0 -1.523230 -1.181811 -0.327143 6 1 0 -1.066178 -1.332031 -1.286493 7 1 0 -1.226024 2.099026 0.087632 8 1 0 -2.010608 -2.035149 0.106022 9 6 0 1.482079 -0.008716 -0.285510 10 1 0 1.937750 0.105442 -1.253821 11 6 0 1.529566 -1.173063 0.326847 12 1 0 1.073149 -1.326465 1.285278 13 6 0 0.739282 1.190356 0.246801 14 1 0 0.746694 1.188989 1.330486 15 1 0 2.022385 -2.023223 -0.106267 16 1 0 1.213613 2.106361 -0.087536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076220 0.000000 3 C 1.507575 2.205723 0.000000 4 H 2.141616 3.045122 1.083700 0.000000 5 C 1.316284 2.073355 2.493232 2.682805 0.000000 6 H 2.090941 3.040829 2.742887 2.536102 1.073226 7 H 2.141245 2.427038 1.084356 1.752271 3.320280 8 H 2.093426 2.419679 3.478243 3.742770 1.073944 9 C 3.018211 3.750874 2.528611 2.741162 3.226417 10 H 3.751949 4.615464 3.063543 2.900673 3.807115 11 C 3.225452 3.804920 3.327580 3.676580 3.122073 12 H 3.039505 3.327716 3.459623 4.059974 3.059740 13 C 2.528436 3.062565 1.565336 2.171769 3.327994 14 H 2.740919 2.899254 2.171714 3.054746 3.677088 15 H 4.056304 4.690803 4.240667 4.415179 3.650773 16 H 3.451783 3.972103 2.171069 2.503021 4.284833 6 7 8 9 10 6 H 0.000000 7 H 3.699449 0.000000 8 H 1.823574 4.208006 0.000000 9 C 3.040847 3.451903 4.056919 0.000000 10 H 3.330312 3.972825 4.692635 1.076240 0.000000 11 C 3.060396 4.284515 3.650313 1.316412 2.073571 12 H 3.345260 4.295875 3.376749 2.090709 3.040545 13 C 3.460219 2.171047 4.240943 1.507606 2.205726 14 H 4.060866 2.502893 4.415551 2.141666 3.044886 15 H 3.377855 5.251923 4.038593 2.093394 2.419764 16 H 4.296218 2.445929 5.252159 2.141219 2.426576 11 12 13 14 15 11 C 0.000000 12 H 1.072585 0.000000 13 C 2.493332 2.743044 0.000000 14 H 2.683182 2.536952 1.083712 0.000000 15 H 1.073886 1.822887 3.478232 3.742987 0.000000 16 H 3.320566 3.699817 1.084360 1.752248 4.208079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386257 3.1556024 2.1498383 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 225.3151055229 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) = -231.686037443 A.U. after 9 cycles Convg = 0.3889D-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 -0.001551659 0.000259650 -0.000284251 2 1 -0.000046625 0.000180979 0.000030955 3 6 0.001009612 -0.001156631 -0.000954095 4 1 0.000066374 -0.000232849 -0.000246472 5 6 -0.005197738 0.000557115 -0.000276267 6 1 -0.000725033 -0.000048970 0.000250895 7 1 -0.000136180 0.000147485 -0.000236162 8 1 -0.000513616 0.000264093 -0.000022220 9 6 0.001536939 0.000154873 0.000363958 10 1 0.000010319 0.000144755 -0.000025323 11 6 0.005448402 0.000810097 -0.000191029 12 1 0.000474657 -0.000087216 0.000151058 13 6 -0.000977724 -0.001138343 0.000968197 14 1 -0.000064416 -0.000234107 0.000242730 15 1 0.000536731 0.000230694 -0.000011986 16 1 0.000129958 0.000148377 0.000240012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448402 RMS 0.001218962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046120 Magnitude of corrector gradient = 0.0083377566 Magnitude of analytic gradient = 0.0084452196 Magnitude of difference = 0.0018868328 Angle between gradients (degrees)= 12.8895 Pt 21 Step number 4 out of a maximum of 50 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 -1.481668 -0.017880 0.285794 2 1 0 -1.936358 0.093293 1.254948 3 6 0 -0.745288 1.185984 -0.246530 4 1 0 -0.754422 1.184160 -1.330628 5 6 0 -1.523240 -1.181701 -0.327162 6 1 0 -1.067678 -1.331998 -1.286209 7 1 0 -1.227115 2.099065 0.087166 8 1 0 -2.009322 -2.035126 0.106387 9 6 0 1.482229 -0.008970 -0.285423 10 1 0 1.937739 0.105267 -1.253804 11 6 0 1.529654 -1.172886 0.326700 12 1 0 1.072416 -1.326568 1.285060 13 6 0 0.738372 1.190470 0.246627 14 1 0 0.747459 1.188859 1.330728 15 1 0 2.021531 -2.023207 -0.106545 16 1 0 1.214678 2.106402 -0.087124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076272 0.000000 3 C 1.508282 2.206141 0.000000 4 H 2.141637 3.045023 1.084138 0.000000 5 C 1.316025 2.073488 2.493520 2.682410 0.000000 6 H 2.090333 3.040320 2.743193 2.535972 1.072332 7 H 2.141427 2.426904 1.085000 1.752321 3.320058 8 H 2.092818 2.419646 3.478201 3.742137 1.073581 9 C 3.018453 3.750992 2.528095 2.742011 3.226435 10 H 3.752050 4.615475 3.062873 2.901318 3.807010 11 C 3.225488 3.805009 3.326894 3.676875 3.122142 12 H 3.038839 3.327106 3.458719 4.059916 3.059032 13 C 2.527889 3.061812 1.563481 2.171683 3.327359 14 H 2.741736 2.899807 2.171646 3.055893 3.677530 15 H 4.055573 4.690216 4.239551 4.414918 3.649960 16 H 3.452815 3.972757 2.171186 2.504833 4.285491 6 7 8 9 10 6 H 0.000000 7 H 3.699159 0.000000 8 H 1.822198 4.207583 0.000000 9 C 3.042039 3.452995 4.055829 0.000000 10 H 3.331563 3.973630 4.691556 1.076244 0.000000 11 C 3.061524 4.285185 3.649157 1.315920 2.073211 12 H 3.345364 4.296249 3.374676 2.090557 3.040520 13 C 3.460383 2.171200 4.239571 1.508330 2.206228 14 H 4.061749 2.504767 4.415081 2.141641 3.044790 15 H 3.378253 5.252080 4.036491 2.092843 2.419426 16 H 4.297622 2.448016 5.252036 2.141426 2.426624 11 12 13 14 15 11 C 0.000000 12 H 1.072911 0.000000 13 C 2.493590 2.743248 0.000000 14 H 2.682861 2.536741 1.084140 0.000000 15 H 1.073634 1.822825 3.478354 3.742510 0.000000 16 H 3.320270 3.699785 1.084983 1.752279 4.207738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388347 3.1560548 2.1500476 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 225.3267460893 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) = -231.686037464 A.U. after 9 cycles Convg = 0.3252D-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 -0.001269953 0.000740161 -0.000158405 2 1 -0.000003269 0.000121361 0.000007672 3 6 -0.000243992 -0.001005065 -0.001286966 4 1 0.000250779 -0.000225406 0.000024555 5 6 -0.005427522 0.000508485 0.000098451 6 1 -0.000348944 -0.000083262 -0.000322941 7 1 0.000200842 -0.000147331 -0.000292521 8 1 -0.000732641 0.000065080 0.000081890 9 6 0.001269062 0.000856365 0.000061159 10 1 0.000027759 0.000158485 -0.000019330 11 6 0.005175052 0.000345421 0.000350438 12 1 0.000605709 -0.000042327 -0.000040907 13 6 0.000240855 -0.001020977 0.001288840 14 1 -0.000249520 -0.000226127 -0.000024485 15 1 0.000697479 0.000099984 -0.000057092 16 1 -0.000191696 -0.000144847 0.000289642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427522 RMS 0.001198782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028496 Magnitude of corrector gradient = 0.0082955566 Magnitude of analytic gradient = 0.0083054020 Magnitude of difference = 0.0014704493 Angle between gradients (degrees)= 10.1632 Pt 21 Step number 5 out of a maximum of 50 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 = 0.31334 NET REACTION COORDINATE UP TO THIS POINT = 6.58969 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488968 -0.015021 0.284574 2 1 0 -1.938821 0.102357 1.255289 3 6 0 -0.745590 1.180544 -0.252519 4 1 0 -0.743778 1.170716 -1.335997 5 6 0 -1.550239 -1.179231 -0.327643 6 1 0 -1.097214 -1.336059 -1.289036 7 1 0 -1.223204 2.098042 0.071698 8 1 0 -2.050321 -2.025040 0.107091 9 6 0 1.489251 -0.006021 -0.284667 10 1 0 1.939045 0.114869 -1.254993 11 6 0 1.556684 -1.170350 0.327658 12 1 0 1.106951 -1.330107 1.288204 13 6 0 0.738709 1.184917 0.252641 14 1 0 0.736977 1.174924 1.336170 15 1 0 2.061321 -2.012942 -0.107523 16 1 0 1.210755 2.105401 -0.071407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076305 0.000000 3 C 1.506803 2.204490 0.000000 4 H 2.141852 3.047012 1.083524 0.000000 5 C 1.316796 2.073437 2.494323 2.681307 0.000000 6 H 2.091617 3.041535 2.744322 2.532004 1.074292 7 H 2.140322 2.428117 1.083990 1.752538 3.317672 8 H 2.094468 2.420043 3.479571 3.741980 1.074462 9 C 3.032146 3.759639 2.530511 2.734304 3.258339 10 H 3.760108 4.619472 3.057431 2.884253 3.835333 11 C 3.257705 3.833907 3.341224 3.679737 3.175291 12 H 3.078233 3.365971 3.479813 4.070103 3.113580 13 C 2.530497 3.057189 1.567913 2.172957 3.341439 14 H 2.734348 2.883893 2.173010 3.055017 3.679903 15 H 4.092675 4.725768 4.254190 4.417398 3.713071 16 H 3.451292 3.961330 2.171508 2.508590 4.298553 6 7 8 9 10 6 H 0.000000 7 H 3.696015 0.000000 8 H 1.825453 4.205375 0.000000 9 C 3.076940 3.451303 4.093713 0.000000 10 H 3.365297 3.961428 4.727529 1.076318 0.000000 11 C 3.111966 4.298335 3.713439 1.317252 2.074312 12 H 3.391245 4.319920 3.441849 2.091239 3.041083 13 C 3.478894 2.171554 4.254844 1.506766 2.204262 14 H 4.069521 2.508655 4.418081 2.141882 3.046771 15 H 3.439548 5.265019 4.117258 2.094368 2.420582 16 H 4.318911 2.438174 5.265645 2.140360 2.427653 11 12 13 14 15 11 C 0.000000 12 H 1.072582 0.000000 13 C 2.494392 2.744692 0.000000 14 H 2.681292 2.532659 1.083577 0.000000 15 H 1.074245 1.823497 3.479270 3.741741 0.000000 16 H 3.318051 3.696218 1.084032 1.752577 4.205415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7614291 3.0967263 2.1283376 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 224.8296661385 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) = -231.686816599 A.U. after 10 cycles Convg = 0.3818D-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 -0.001728626 -0.000641722 -0.000510674 2 1 -0.000042995 0.000205588 -0.000000139 3 6 0.002854080 -0.001069004 -0.000444899 4 1 -0.000101231 -0.000232453 -0.000332129 5 6 -0.004337870 0.000840658 -0.000430145 6 1 -0.001059411 -0.000008823 0.000812643 7 1 -0.000398338 0.000316628 -0.000200127 8 1 -0.000076102 0.000558299 -0.000125696 9 6 0.001683174 -0.001066098 0.000887211 10 1 -0.000015894 0.000075502 -0.000001982 11 6 0.004994315 0.001594834 -0.000959840 12 1 0.000369419 -0.000088579 0.000258367 13 6 -0.002811429 -0.000984053 0.000508497 14 1 0.000091733 -0.000228112 0.000299282 15 1 0.000187906 0.000429081 0.000027158 16 1 0.000391269 0.000298253 0.000212472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004994315 RMS 0.001280137 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 50 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 -1.489032 -0.015703 0.284605 2 1 0 -1.938120 0.102934 1.255607 3 6 0 -0.742192 1.180684 -0.252060 4 1 0 -0.744459 1.169638 -1.336462 5 6 0 -1.549913 -1.178734 -0.327475 6 1 0 -1.101854 -1.336344 -1.288123 7 1 0 -1.225081 2.098022 0.070041 8 1 0 -2.046337 -2.024404 0.108786 9 6 0 1.489518 -0.006825 -0.284200 10 1 0 1.939001 0.114510 -1.254636 11 6 0 1.556421 -1.169627 0.326945 12 1 0 1.105901 -1.330574 1.287389 13 6 0 0.735343 1.185157 0.252175 14 1 0 0.737548 1.174260 1.336531 15 1 0 2.058566 -2.012299 -0.109013 16 1 0 1.212759 2.105328 -0.069966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076383 0.000000 3 C 1.509014 2.205640 0.000000 4 H 2.141794 3.046557 1.084461 0.000000 5 C 1.315671 2.073531 2.494986 2.679862 0.000000 6 H 2.089850 3.039972 2.745581 2.531801 1.071653 7 H 2.140921 2.427831 1.085560 1.752468 3.316725 8 H 2.091979 2.419189 3.479021 3.739723 1.073274 9 C 3.032387 3.759223 2.528189 2.735320 3.257818 10 H 3.760004 4.618823 3.054616 2.884606 3.834661 11 C 3.257010 3.833229 3.338088 3.678741 3.174533 12 H 3.077033 3.364821 3.477322 4.069335 3.111943 13 C 2.528035 3.053766 1.561212 2.171135 3.338618 14 H 2.734999 2.883312 2.171012 3.056348 3.679399 15 H 4.089838 4.723336 4.249688 4.414556 3.709943 16 H 3.453139 3.961662 2.170244 2.512017 4.299271 6 7 8 9 10 6 H 0.000000 7 H 3.695222 0.000000 8 H 1.821216 4.203612 0.000000 9 C 3.080696 3.453246 4.089905 0.000000 10 H 3.369406 3.962386 4.724065 1.076338 0.000000 11 C 3.114910 4.298870 3.709191 1.315326 2.072866 12 H 3.392267 4.320958 3.436147 2.090302 3.040430 13 C 3.479336 2.170198 4.249657 1.509071 2.205800 14 H 4.071283 2.511821 4.414615 2.141773 3.046425 15 H 3.440271 5.263947 4.110694 2.091993 2.418691 16 H 4.322782 2.441868 5.263871 2.140953 2.427802 11 12 13 14 15 11 C 0.000000 12 H 1.072998 0.000000 13 C 2.494948 2.745520 0.000000 14 H 2.680229 2.532250 1.084413 0.000000 15 H 1.073454 1.822707 3.479238 3.740167 0.000000 16 H 3.316771 3.695842 1.085549 1.752412 4.203780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7634686 3.0997546 2.1299144 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 224.9148298602 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) = -231.686822743 A.U. after 9 cycles Convg = 0.9329D-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 -0.000744368 0.001265068 -0.000026494 2 1 0.000043055 0.000025806 -0.000020683 3 6 -0.001144867 -0.000847112 -0.001455590 4 1 0.000332090 -0.000181753 0.000210358 5 6 -0.005115488 0.000328698 0.000465698 6 1 0.000070439 -0.000090488 -0.000865205 7 1 0.000381079 -0.000386205 -0.000339035 8 1 -0.000758649 -0.000127101 0.000197566 9 6 0.000736787 0.001620957 -0.000238600 10 1 0.000009440 0.000114247 0.000003082 11 6 0.004609862 -0.000241428 0.000606499 12 1 0.000479452 0.000002778 0.000009047 13 6 0.001130228 -0.000887171 0.001409917 14 1 -0.000320905 -0.000184719 -0.000176898 15 1 0.000669159 -0.000020561 -0.000113432 16 1 -0.000377313 -0.000391018 0.000333771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115488 RMS 0.001163897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000271183 Magnitude of corrector gradient = 0.0077261398 Magnitude of analytic gradient = 0.0080637161 Magnitude of difference = 0.0046149821 Angle between gradients (degrees)= 33.9026 Pt 22 Step number 2 out of a maximum of 50 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 -1.488618 -0.015093 0.284468 2 1 0 -1.938003 0.102382 1.255309 3 6 0 -0.744866 1.180482 -0.252708 4 1 0 -0.743444 1.170060 -1.336216 5 6 0 -1.550005 -1.179107 -0.327540 6 1 0 -1.098075 -1.336261 -1.289045 7 1 0 -1.223657 2.097920 0.070630 8 1 0 -2.049067 -2.024653 0.108029 9 6 0 1.488917 -0.006091 -0.284482 10 1 0 1.938407 0.114705 -1.254901 11 6 0 1.556487 -1.170183 0.327493 12 1 0 1.107053 -1.330140 1.288324 13 6 0 0.737963 1.184916 0.252796 14 1 0 0.736597 1.174425 1.336344 15 1 0 2.060284 -2.012586 -0.108331 16 1 0 1.211202 2.105261 -0.070455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076233 0.000000 3 C 1.507026 2.204539 0.000000 4 H 2.141609 3.046786 1.083559 0.000000 5 C 1.316530 2.073202 2.494296 2.680775 0.000000 6 H 2.091399 3.041201 2.744585 2.531725 1.073978 7 H 2.140270 2.428153 1.084195 1.752353 3.317220 8 H 2.093696 2.419268 3.479074 3.741214 1.074118 9 C 3.031419 3.758525 2.529575 2.733662 3.257740 10 H 3.759124 4.618210 3.056179 2.883178 3.834446 11 C 3.257107 3.832978 3.340432 3.678905 3.174813 12 H 3.078081 3.365350 3.479599 4.069834 3.113484 13 C 2.529563 3.055767 1.566632 2.172497 3.340688 14 H 2.733675 2.882591 2.172522 3.055014 3.679153 15 H 4.091329 4.724288 4.252692 4.415634 3.711728 16 H 3.451218 3.960640 2.171321 2.509461 4.298539 6 7 8 9 10 6 H 0.000000 7 H 3.695684 0.000000 8 H 1.824852 4.204557 0.000000 9 C 3.077504 3.451235 4.092186 0.000000 10 H 3.365516 3.960912 4.725926 1.076265 0.000000 11 C 3.112471 4.298333 3.711913 1.316887 2.073831 12 H 3.391969 4.320484 3.440426 2.091087 3.040842 13 C 3.479172 2.171338 4.253213 1.507016 2.204443 14 H 4.069672 2.509475 4.416194 2.141653 3.046622 15 H 3.439002 5.264271 4.115060 2.093684 2.419678 16 H 4.319930 2.438954 5.264731 2.140266 2.427767 11 12 13 14 15 11 C 0.000000 12 H 1.072741 0.000000 13 C 2.494404 2.744823 0.000000 14 H 2.680893 2.532270 1.083600 0.000000 15 H 1.073963 1.823465 3.478931 3.741159 0.000000 16 H 3.317547 3.695823 1.084196 1.752366 4.204644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7622004 3.0982324 2.1291857 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 224.8655494560 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) = -231.686822437 A.U. after 9 cycles Convg = 0.7762D-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 -0.001597760 -0.000302964 -0.000429856 2 1 -0.000050405 0.000201128 0.000058439 3 6 0.002156928 -0.001003988 -0.000571520 4 1 -0.000020346 -0.000221285 -0.000329605 5 6 -0.004379046 0.000738401 -0.000413544 6 1 -0.000918359 -0.000014763 0.000620608 7 1 -0.000274377 0.000239544 -0.000200304 8 1 -0.000246201 0.000340574 -0.000067099 9 6 0.001586192 -0.000643175 0.000695960 10 1 -0.000010139 0.000111637 -0.000050254 11 6 0.004848845 0.001337095 -0.000587874 12 1 0.000414989 -0.000085517 0.000152152 13 6 -0.002124417 -0.000975589 0.000619189 14 1 0.000015741 -0.000218937 0.000304830 15 1 0.000326020 0.000253199 -0.000005176 16 1 0.000272335 0.000244640 0.000204054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848845 RMS 0.001173561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000189949 Magnitude of corrector gradient = 0.0075081175 Magnitude of analytic gradient = 0.0081306678 Magnitude of difference = 0.0039320770 Angle between gradients (degrees)= 28.7724 Pt 22 Step number 3 out of a maximum of 50 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 -1.488897 -0.015613 0.284533 2 1 0 -1.937918 0.102673 1.255585 3 6 0 -0.742769 1.180672 -0.252177 4 1 0 -0.744364 1.169773 -1.336417 5 6 0 -1.549868 -1.178796 -0.327541 6 1 0 -1.101008 -1.336077 -1.288398 7 1 0 -1.225053 2.097905 0.070116 8 1 0 -2.046504 -2.024604 0.108567 9 6 0 1.489331 -0.006730 -0.284228 10 1 0 1.938482 0.114344 -1.254828 11 6 0 1.556418 -1.169700 0.327122 12 1 0 1.106116 -1.330212 1.287779 13 6 0 0.735910 1.185123 0.252284 14 1 0 0.737519 1.174314 1.336507 15 1 0 2.058526 -2.012503 -0.108810 16 1 0 1.212665 2.105221 -0.070026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076362 0.000000 3 C 1.508596 2.205405 0.000000 4 H 2.141716 3.046596 1.084296 0.000000 5 C 1.315806 2.073411 2.494830 2.680008 0.000000 6 H 2.090023 3.040110 2.745198 2.531558 1.072128 7 H 2.140688 2.427851 1.085259 1.752377 3.316685 8 H 2.092352 2.419246 3.479031 3.739999 1.073420 9 C 3.032063 3.758860 2.528482 2.735078 3.257659 10 H 3.759448 4.618311 3.054746 2.884138 3.834144 11 C 3.256943 3.832932 3.338578 3.678872 3.174536 12 H 3.077136 3.364572 3.477698 4.069472 3.112304 13 C 2.528354 3.054123 1.562367 2.171501 3.339025 14 H 2.734868 2.883214 2.171453 3.056226 3.679445 15 H 4.089804 4.723040 4.250197 4.414758 3.709908 16 H 3.452837 3.961517 2.170643 2.511726 4.299147 6 7 8 9 10 6 H 0.000000 7 H 3.695021 0.000000 8 H 1.821961 4.203729 0.000000 9 C 3.079834 3.452959 4.090016 0.000000 10 H 3.367989 3.962064 4.723776 1.076319 0.000000 11 C 3.114402 4.298823 3.709404 1.315579 2.072995 12 H 3.392362 4.320768 3.436820 2.090374 3.040465 13 C 3.479140 2.170652 4.250274 1.508642 2.205478 14 H 4.070917 2.511663 4.414940 2.141697 3.046452 15 H 3.439714 5.263967 4.110799 2.092338 2.418934 16 H 4.322041 2.441753 5.263984 2.140739 2.427789 11 12 13 14 15 11 C 0.000000 12 H 1.073032 0.000000 13 C 2.494800 2.745217 0.000000 14 H 2.680271 2.531973 1.084278 0.000000 15 H 1.073529 1.822928 3.479154 3.740294 0.000000 16 H 3.316776 3.695563 1.085246 1.752338 4.203883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632198 3.0996083 2.1298624 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 224.9076056385 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) = -231.686825399 A.U. after 9 cycles Convg = 0.6428D-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 -0.000927850 0.000967420 -0.000046103 2 1 0.000025555 0.000067008 -0.000008166 3 6 -0.000461871 -0.000892484 -0.001302912 4 1 0.000273262 -0.000191809 0.000110432 5 6 -0.004924730 0.000394498 0.000237895 6 1 -0.000139022 -0.000091755 -0.000565805 7 1 0.000269675 -0.000235899 -0.000293898 8 1 -0.000674603 -0.000036497 0.000149064 9 6 0.000898836 0.001213358 -0.000121042 10 1 0.000017013 0.000118604 -0.000010320 11 6 0.004592397 0.000024819 0.000475597 12 1 0.000505141 -0.000020071 -0.000010586 13 6 0.000455868 -0.000914688 0.001290755 14 1 -0.000270331 -0.000191932 -0.000097543 15 1 0.000619814 0.000028340 -0.000096709 16 1 -0.000259153 -0.000238913 0.000289342 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924730 RMS 0.001094073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000115483 Magnitude of corrector gradient = 0.0074919466 Magnitude of analytic gradient = 0.0075799589 Magnitude of difference = 0.0030098211 Angle between gradients (degrees)= 23.0289 Pt 22 Step number 4 out of a maximum of 50 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 -1.488645 -0.015210 0.284506 2 1 0 -1.937782 0.102335 1.255478 3 6 0 -0.744353 1.180531 -0.252540 4 1 0 -0.743697 1.170117 -1.336205 5 6 0 -1.549951 -1.179035 -0.327579 6 1 0 -1.098668 -1.336124 -1.288968 7 1 0 -1.223815 2.097864 0.070694 8 1 0 -2.048133 -2.024797 0.108158 9 6 0 1.488960 -0.006239 -0.284448 10 1 0 1.938259 0.114487 -1.254988 11 6 0 1.556442 -1.170073 0.327444 12 1 0 1.106901 -1.330024 1.288297 13 6 0 0.737462 1.184971 0.252636 14 1 0 0.736789 1.174536 1.336311 15 1 0 2.059516 -2.012729 -0.108473 16 1 0 1.211452 2.105191 -0.070519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076256 0.000000 3 C 1.507377 2.204744 0.000000 4 H 2.141647 3.046771 1.083715 0.000000 5 C 1.316395 2.073257 2.494428 2.680650 0.000000 6 H 2.091105 3.040968 2.744681 2.531695 1.073593 7 H 2.140312 2.428085 1.084373 1.752310 3.317085 8 H 2.093458 2.419341 3.479091 3.741017 1.073949 9 C 3.031489 3.758420 2.529254 2.734001 3.257651 10 H 3.759061 4.618039 3.055775 2.883373 3.834175 11 C 3.257009 3.832737 3.339966 3.678975 3.174715 12 H 3.077855 3.364940 3.479109 4.069819 3.113313 13 C 2.529230 3.055278 1.565566 2.172204 3.340275 14 H 2.733926 2.882617 2.172157 3.055192 3.679267 15 H 4.090717 4.723585 4.251981 4.415410 3.710971 16 H 3.451473 3.960729 2.171013 2.509767 4.298554 6 7 8 9 10 6 H 0.000000 7 H 3.695487 0.000000 8 H 1.824203 4.204431 0.000000 9 C 3.077901 3.451453 4.091423 0.000000 10 H 3.365762 3.961052 4.725043 1.076286 0.000000 11 C 3.112872 4.298275 3.711011 1.316615 2.073637 12 H 3.392177 4.320326 3.439430 2.090910 3.040735 13 C 3.479058 2.170964 4.252414 1.507379 2.204718 14 H 4.069940 2.509640 4.415867 2.141693 3.046648 15 H 3.438821 5.263967 4.113376 2.093443 2.419556 16 H 4.320176 2.439369 5.264373 2.140307 2.427781 11 12 13 14 15 11 C 0.000000 12 H 1.072804 0.000000 13 C 2.494506 2.744864 0.000000 14 H 2.680827 2.532214 1.083725 0.000000 15 H 1.073860 1.823329 3.479011 3.741078 0.000000 16 H 3.317341 3.695675 1.084389 1.752311 4.204512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7623339 3.0987407 2.1294316 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 224.8777508941 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) = -231.686824830 A.U. after 9 cycles Convg = 0.4892D-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 -0.001443864 -0.000064238 -0.000359326 2 1 -0.000038626 0.000175882 0.000046041 3 6 0.001540481 -0.001001547 -0.000748966 4 1 0.000043638 -0.000218020 -0.000237187 5 6 -0.004454892 0.000691224 -0.000271209 6 1 -0.000761206 -0.000028240 0.000369885 7 1 -0.000181335 0.000168755 -0.000215698 8 1 -0.000362259 0.000259444 -0.000016819 9 6 0.001440935 -0.000271577 0.000520053 10 1 -0.000011101 0.000120484 -0.000036623 11 6 0.004763375 0.001069721 -0.000359896 12 1 0.000436012 -0.000074160 0.000119264 13 6 -0.001508736 -0.000982857 0.000761709 14 1 -0.000040082 -0.000219572 0.000233932 15 1 0.000409450 0.000210045 -0.000025078 16 1 0.000168210 0.000164656 0.000219917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763375 RMS 0.001104627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071204 Magnitude of corrector gradient = 0.0073418833 Magnitude of analytic gradient = 0.0076530780 Magnitude of difference = 0.0024021789 Angle between gradients (degrees)= 18.2842 Pt 22 Step number 5 out of a maximum of 50 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 -1.488846 -0.015544 0.284517 2 1 0 -1.937854 0.102487 1.255590 3 6 0 -0.743154 1.180648 -0.252242 4 1 0 -0.744296 1.169968 -1.336344 5 6 0 -1.549848 -1.178830 -0.327573 6 1 0 -1.100370 -1.335964 -1.288552 7 1 0 -1.224887 2.097876 0.070334 8 1 0 -2.046569 -2.024772 0.108481 9 6 0 1.489249 -0.006645 -0.284268 10 1 0 1.938324 0.114248 -1.254922 11 6 0 1.556396 -1.169766 0.327216 12 1 0 1.106177 -1.330047 1.287957 13 6 0 0.736288 1.185095 0.252349 14 1 0 0.737480 1.174472 1.336456 15 1 0 2.058437 -2.012687 -0.108749 16 1 0 1.212444 2.105194 -0.070242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076347 0.000000 3 C 1.508324 2.205288 0.000000 4 H 2.141725 3.046673 1.084156 0.000000 5 C 1.315906 2.073337 2.494708 2.680184 0.000000 6 H 2.090207 3.040260 2.744973 2.531554 1.072475 7 H 2.140583 2.427906 1.085094 1.752349 3.316736 8 H 2.092616 2.419279 3.479041 3.740294 1.073541 9 C 3.031937 3.758737 2.528697 2.734959 3.257607 10 H 3.759283 4.618178 3.054980 2.884029 3.833976 11 C 3.256924 3.832792 3.338885 3.678991 3.174521 12 H 3.077166 3.364421 3.477905 4.069555 3.112438 13 C 2.528594 3.054434 1.563131 2.171705 3.339291 14 H 2.734820 2.883245 2.171698 3.056066 3.679523 15 H 4.089799 4.722894 4.250517 4.414929 3.709841 16 H 3.452586 3.961444 2.170776 2.511273 4.298987 6 7 8 9 10 6 H 0.000000 7 H 3.695042 0.000000 8 H 1.822484 4.203908 0.000000 9 C 3.079253 3.452721 4.090121 0.000000 10 H 3.367180 3.961943 4.723732 1.076315 0.000000 11 C 3.113958 4.298722 3.709479 1.315779 2.073095 12 H 3.392238 4.320547 3.437093 2.090462 3.040508 13 C 3.478997 2.170831 4.250675 1.508360 2.205328 14 H 4.070706 2.511299 4.415203 2.141714 3.046530 15 H 3.439178 5.263936 4.110767 2.092604 2.419089 16 H 4.321452 2.441392 5.264002 2.140628 2.427805 11 12 13 14 15 11 C 0.000000 12 H 1.073038 0.000000 13 C 2.494706 2.745040 0.000000 14 H 2.680418 2.531977 1.084160 0.000000 15 H 1.073604 1.823070 3.479121 3.740525 0.000000 16 H 3.316872 3.695521 1.085067 1.752321 4.204061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630013 3.0994834 2.1298012 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 224.9013733710 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) = -231.686825483 A.U. after 9 cycles Convg = 0.3901D-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 -0.001043822 0.000761188 -0.000087426 2 1 0.000015632 0.000097799 -0.000001313 3 6 -0.000019496 -0.000893160 -0.001152550 4 1 0.000225253 -0.000205171 0.000026398 5 6 -0.004789008 0.000418257 0.000092099 6 1 -0.000291266 -0.000081305 -0.000347544 7 1 0.000190505 -0.000159626 -0.000280384 8 1 -0.000615674 0.000038687 0.000106899 9 6 0.001014499 0.000906258 -0.000009207 10 1 0.000011424 0.000125937 -0.000013475 11 6 0.004585684 0.000214348 0.000345807 12 1 0.000516698 -0.000031953 -0.000013833 13 6 0.000013293 -0.000911634 0.001163306 14 1 -0.000225970 -0.000203087 -0.000028122 15 1 0.000584294 0.000076867 -0.000076188 16 1 -0.000172047 -0.000153404 0.000275534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789008 RMS 0.001059263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000041938 Magnitude of corrector gradient = 0.0073502319 Magnitude of analytic gradient = 0.0073387896 Magnitude of difference = 0.0018198713 Angle between gradients (degrees)= 14.2334 Pt 22 Step number 6 out of a maximum of 50 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 -1.488684 -0.015284 0.284518 2 1 0 -1.937709 0.102304 1.255556 3 6 0 -0.744070 1.180558 -0.252439 4 1 0 -0.743907 1.170171 -1.336213 5 6 0 -1.549879 -1.178992 -0.327600 6 1 0 -1.099020 -1.336020 -1.288904 7 1 0 -1.223957 2.097854 0.070757 8 1 0 -2.047578 -2.024892 0.108222 9 6 0 1.489014 -0.006331 -0.284416 10 1 0 1.938199 0.114358 -1.255024 11 6 0 1.556379 -1.170006 0.327411 12 1 0 1.106753 -1.329944 1.288263 13 6 0 0.737186 1.185004 0.252539 14 1 0 0.736986 1.174619 1.336310 15 1 0 2.059063 -2.012825 -0.108536 16 1 0 1.211633 2.105179 -0.070585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076274 0.000000 3 C 1.507585 2.204871 0.000000 4 H 2.141673 3.046764 1.083824 0.000000 5 C 1.316301 2.073286 2.494485 2.680570 0.000000 6 H 2.090894 3.040798 2.744708 2.531667 1.073330 7 H 2.140356 2.428046 1.084517 1.752315 3.317021 8 H 2.093315 2.419383 3.479098 3.740906 1.073868 9 C 3.031575 3.758423 2.529109 2.734295 3.257586 10 H 3.759059 4.617988 3.055573 2.883579 3.834000 11 C 3.256936 3.832607 3.339677 3.679047 3.174580 12 H 3.077682 3.364692 3.478783 4.069814 3.113116 13 C 2.529073 3.055052 1.564972 2.172093 3.340015 14 H 2.734180 2.882772 2.172022 3.055395 3.679379 15 H 4.090375 4.723208 4.251582 4.415347 3.710488 16 H 3.451691 3.960873 2.170891 2.510018 4.298579 6 7 8 9 10 6 H 0.000000 7 H 3.695372 0.000000 8 H 1.823805 4.204377 0.000000 9 C 3.078147 3.451659 4.090994 0.000000 10 H 3.365924 3.961210 4.724537 1.076296 0.000000 11 C 3.113066 4.298261 3.710442 1.316438 2.073518 12 H 3.392235 4.320223 3.438787 2.090787 3.040660 13 C 3.478974 2.170811 4.251960 1.507595 2.204872 14 H 4.070132 2.509837 4.415753 2.141714 3.046650 15 H 3.438724 5.263843 4.112375 2.093300 2.419493 16 H 4.320332 2.439699 5.264211 2.140359 2.427790 11 12 13 14 15 11 C 0.000000 12 H 1.072837 0.000000 13 C 2.494544 2.744862 0.000000 14 H 2.680773 2.532168 1.083821 0.000000 15 H 1.073818 1.823257 3.479057 3.741024 0.000000 16 H 3.317240 3.695610 1.084542 1.752308 4.204465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7624216 3.0990424 2.1295729 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 224.8844243593 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) = -231.686824543 A.U. after 8 cycles Convg = 0.9815D-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 -0.001347075 0.000093402 -0.000302586 2 1 -0.000029208 0.000160280 0.000035507 3 6 0.001172162 -0.000976975 -0.000849546 4 1 0.000087118 -0.000216079 -0.000170849 5 6 -0.004528988 0.000640885 -0.000171334 6 1 -0.000653017 -0.000041581 0.000199866 7 1 -0.000111113 0.000105053 -0.000231479 8 1 -0.000422117 0.000221105 0.000008269 9 6 0.001342289 -0.000030495 0.000401291 10 1 -0.000007799 0.000124679 -0.000028988 11 6 0.004729367 0.000882386 -0.000220706 12 1 0.000446310 -0.000068610 0.000102788 13 6 -0.001139836 -0.000963273 0.000848508 14 1 -0.000081414 -0.000219147 0.000176311 15 1 0.000450097 0.000193670 -0.000032435 16 1 0.000093221 0.000094699 0.000235383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729367 RMS 0.001075642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025581 Magnitude of corrector gradient = 0.0072763042 Magnitude of analytic gradient = 0.0074522645 Magnitude of difference = 0.0014367882 Angle between gradients (degrees)= 11.1126 Pt 22 Step number 7 out of a maximum of 50 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 = 0.30979 NET REACTION COORDINATE UP TO THIS POINT = 6.89948 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495744 -0.013237 0.283447 2 1 0 -1.938441 0.112207 1.256695 3 6 0 -0.739039 1.175200 -0.257892 4 1 0 -0.733484 1.154936 -1.342300 5 6 0 -1.576658 -1.175803 -0.327833 6 1 0 -1.134956 -1.340307 -1.290677 7 1 0 -1.222367 2.096705 0.052469 8 1 0 -2.082831 -2.014221 0.111563 9 6 0 1.496215 -0.004339 -0.283006 10 1 0 1.938796 0.123607 -1.255954 11 6 0 1.583145 -1.166507 0.327235 12 1 0 1.139541 -1.334156 1.290299 13 6 0 0.732281 1.179693 0.258047 14 1 0 0.726808 1.159584 1.342431 15 1 0 2.094656 -2.001987 -0.112020 16 1 0 1.209947 2.103985 -0.052480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076535 0.000000 3 C 1.509316 2.205106 0.000000 4 H 2.142130 3.048603 1.084611 0.000000 5 C 1.315967 2.073785 2.496740 2.678139 0.000000 6 H 2.090250 3.040474 2.747939 2.527862 1.072021 7 H 2.140080 2.429229 1.085864 1.752517 3.313527 8 H 2.092403 2.419477 3.480615 3.738718 1.073418 9 C 3.045122 3.765783 2.527509 2.727192 3.288903 10 H 3.766238 4.620227 3.045123 2.865689 3.861126 11 C 3.288085 3.860125 3.349403 3.680110 3.227004 12 H 3.115013 3.401039 3.496116 4.078527 3.165622 13 C 2.527415 3.044599 1.559165 2.170297 3.350047 14 H 2.727030 2.864944 2.170250 3.056183 3.681001 15 H 4.123408 4.754899 4.259768 4.413403 3.769311 16 H 3.451991 3.948856 2.168728 2.518184 4.312539 6 7 8 9 10 6 H 0.000000 7 H 3.691170 0.000000 8 H 1.821786 4.200429 0.000000 9 C 3.118216 3.452190 4.123698 0.000000 10 H 3.404733 3.949435 4.755407 1.076511 0.000000 11 C 3.167952 4.312185 3.768887 1.315517 2.073010 12 H 3.440176 4.345301 3.497940 2.090675 3.040935 13 C 3.497931 2.168830 4.259976 1.509392 2.205265 14 H 4.080303 2.518230 4.413858 2.142137 3.048568 15 H 3.501064 5.275317 4.183484 2.092359 2.418889 16 H 4.346821 2.434587 5.275312 2.140122 2.429295 11 12 13 14 15 11 C 0.000000 12 H 1.073490 0.000000 13 C 2.496679 2.747880 0.000000 14 H 2.678550 2.528202 1.084584 0.000000 15 H 1.073600 1.823387 3.480819 3.739246 0.000000 16 H 3.313545 3.691725 1.085775 1.752454 4.200627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7878895 3.0456056 2.1103575 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 224.5056819145 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) = -231.687511389 A.U. after 10 cycles Convg = 0.3059D-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 -0.000591915 0.000831782 -0.000235738 2 1 0.000085604 -0.000000928 -0.000085773 3 6 -0.001793523 -0.000713007 -0.001489142 4 1 0.000322183 -0.000176345 0.000296378 5 6 -0.004392404 0.000592272 0.000625009 6 1 0.000014646 -0.000049153 -0.000742510 7 1 0.000427689 -0.000496127 -0.000359413 8 1 -0.000637025 -0.000010506 0.000160894 9 6 0.000540124 0.001301209 -0.000140880 10 1 -0.000033259 0.000095632 0.000080009 11 6 0.003895622 -0.000099568 0.000621418 12 1 0.000549757 0.000051220 -0.000201645 13 6 0.001767464 -0.000786044 0.001475790 14 1 -0.000315490 -0.000176326 -0.000277497 15 1 0.000545865 0.000096212 -0.000072920 16 1 -0.000385338 -0.000460322 0.000346020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392404 RMS 0.001057861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 50 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 -1.495507 -0.012854 0.283175 2 1 0 -1.938152 0.111536 1.256330 3 6 0 -0.742116 1.174947 -0.258655 4 1 0 -0.732527 1.155115 -1.342039 5 6 0 -1.576538 -1.175883 -0.327713 6 1 0 -1.132432 -1.340021 -1.291465 7 1 0 -1.221281 2.096435 0.052845 8 1 0 -2.084337 -2.014065 0.111502 9 6 0 1.495726 -0.003802 -0.283188 10 1 0 1.938215 0.123665 -1.256062 11 6 0 1.583025 -1.166820 0.327595 12 1 0 1.141201 -1.333493 1.290907 13 6 0 0.735316 1.179399 0.258808 14 1 0 0.725849 1.159466 1.342225 15 1 0 2.095406 -2.001922 -0.111886 16 1 0 1.209017 2.103787 -0.052613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076308 0.000000 3 C 1.507331 2.203752 0.000000 4 H 2.141870 3.048625 1.083609 0.000000 5 C 1.316202 2.073018 2.495482 2.678575 0.000000 6 H 2.091097 3.040964 2.746654 2.527486 1.073774 7 H 2.139474 2.429425 1.084330 1.752331 3.313472 8 H 2.093093 2.418714 3.479708 3.739502 1.073927 9 C 3.044392 3.764962 2.529424 2.725687 3.288550 10 H 3.765413 4.619360 3.046996 2.864288 3.860589 11 C 3.288004 3.859460 3.351692 3.679788 3.226817 12 H 3.116382 3.401723 3.498613 4.078778 3.167156 13 C 2.529551 3.046771 1.565436 2.172064 3.352019 14 H 2.725865 2.863989 2.172090 3.054858 3.680154 15 H 4.123969 4.754819 4.262108 4.413316 3.769893 16 H 3.450706 3.948047 2.170741 2.516385 4.311755 6 7 8 9 10 6 H 0.000000 7 H 3.691110 0.000000 8 H 1.824493 4.200538 0.000000 9 C 3.115978 3.450513 4.124777 0.000000 10 H 3.401839 3.948097 4.756159 1.076349 0.000000 11 C 3.166238 4.311433 3.770154 1.316544 2.073519 12 H 3.440653 4.344942 3.501181 2.090823 3.040656 13 C 3.498472 2.170632 4.262670 1.507299 2.203717 14 H 4.078844 2.516292 4.413969 2.141932 3.048575 15 H 3.499779 5.274853 4.185726 2.093189 2.419084 16 H 4.344762 2.432596 5.275398 2.139463 2.429177 11 12 13 14 15 11 C 0.000000 12 H 1.072827 0.000000 13 C 2.495614 2.746743 0.000000 14 H 2.678774 2.527843 1.083642 0.000000 15 H 1.073812 1.823495 3.479664 3.739585 0.000000 16 H 3.313806 3.691143 1.084375 1.752361 4.200719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7879378 3.0441058 2.1098040 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 224.4744955207 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) = -231.687514535 A.U. after 9 cycles Convg = 0.6802D-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 -0.001274314 0.000057284 -0.000311466 2 1 -0.000015324 0.000151680 0.000058951 3 6 0.001893206 -0.000934572 -0.000512079 4 1 -0.000038759 -0.000203748 -0.000317078 5 6 -0.003864819 0.000467558 -0.000324624 6 1 -0.000717020 0.000001969 0.000383670 7 1 -0.000252762 0.000227445 -0.000195973 8 1 -0.000271478 0.000232033 -0.000025017 9 6 0.001305132 -0.000310058 0.000533597 10 1 -0.000041319 0.000090725 -0.000044023 11 6 0.004204151 0.001033909 -0.000464303 12 1 0.000334700 -0.000077039 0.000207225 13 6 -0.001852658 -0.000912531 0.000540329 14 1 0.000037605 -0.000207508 0.000296802 15 1 0.000331140 0.000173681 -0.000028467 16 1 0.000222521 0.000209171 0.000202456 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204151 RMS 0.001010358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000181578 Magnitude of corrector gradient = 0.0066145210 Magnitude of analytic gradient = 0.0069999676 Magnitude of difference = 0.0037146963 Angle between gradients (degrees)= 31.5053 Pt 23 Step number 2 out of a maximum of 50 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 -1.495456 -0.013141 0.283381 2 1 0 -1.937554 0.111840 1.256795 3 6 0 -0.739486 1.175125 -0.258056 4 1 0 -0.733260 1.154588 -1.342245 5 6 0 -1.576490 -1.175721 -0.327755 6 1 0 -1.134801 -1.339894 -1.291085 7 1 0 -1.222177 2.096513 0.052073 8 1 0 -2.082842 -2.014069 0.111818 9 6 0 1.495911 -0.004250 -0.283036 10 1 0 1.937902 0.123444 -1.256121 11 6 0 1.582929 -1.166489 0.327242 12 1 0 1.140248 -1.333808 1.290430 13 6 0 0.732745 1.179548 0.258238 14 1 0 0.726608 1.159098 1.342407 15 1 0 2.094520 -2.001822 -0.112274 16 1 0 1.209803 2.103779 -0.051991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076386 0.000000 3 C 1.508847 2.204703 0.000000 4 H 2.141773 3.048386 1.084402 0.000000 5 C 1.315920 2.073398 2.496379 2.677791 0.000000 6 H 2.090284 3.040335 2.747497 2.527111 1.072402 7 H 2.139818 2.429412 1.085416 1.752251 3.313203 8 H 2.092407 2.419002 3.480282 3.738456 1.073520 9 C 3.044533 3.764737 2.527558 2.726542 3.288463 10 H 3.765191 4.618879 3.044761 2.864573 3.860135 11 C 3.287641 3.859014 3.349528 3.679581 3.226613 12 H 3.115324 3.400573 3.496562 4.078373 3.166098 13 C 2.527453 3.044276 1.560142 2.170562 3.350111 14 H 2.726398 2.863885 2.170523 3.055911 3.680363 15 H 4.123023 4.753897 4.259792 4.412719 3.768977 16 H 3.451413 3.947987 2.169007 2.518177 4.312145 6 7 8 9 10 6 H 0.000000 7 H 3.690609 0.000000 8 H 1.822479 4.200142 0.000000 9 C 3.117812 3.451595 4.123440 0.000000 10 H 3.403540 3.948477 4.754640 1.076362 0.000000 11 C 3.167823 4.311788 3.768643 1.315603 2.072914 12 H 3.440945 4.345305 3.498599 2.090459 3.040519 13 C 3.497958 2.169113 4.260065 1.508899 2.204777 14 H 4.079838 2.518228 4.413201 2.141792 3.048304 15 H 3.500894 5.274831 4.183386 2.092316 2.418609 16 H 4.346424 2.434217 5.274942 2.139866 2.429359 11 12 13 14 15 11 C 0.000000 12 H 1.073170 0.000000 13 C 2.496289 2.747441 0.000000 14 H 2.678096 2.527524 1.084379 0.000000 15 H 1.073630 1.823310 3.480348 3.738809 0.000000 16 H 3.313260 3.691061 1.085371 1.752212 4.200276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7885131 3.0460489 2.1107346 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 224.5200609321 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) = -231.687514680 A.U. after 9 cycles Convg = 0.5702D-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 -0.000691798 0.000722079 -0.000189105 2 1 0.000021590 0.000054830 0.000012243 3 6 -0.001138781 -0.000830811 -0.001390657 4 1 0.000284059 -0.000165455 0.000155883 5 6 -0.004317798 0.000497148 0.000340179 6 1 -0.000138218 -0.000066310 -0.000490721 7 1 0.000265585 -0.000264383 -0.000274113 8 1 -0.000551691 0.000025291 0.000106533 9 6 0.000629080 0.001064896 -0.000060904 10 1 0.000016872 0.000109823 -0.000018734 11 6 0.004073000 0.000038857 0.000358977 12 1 0.000439901 -0.000009641 -0.000000586 13 6 0.001126598 -0.000847367 0.001376365 14 1 -0.000279049 -0.000166790 -0.000139873 15 1 0.000496633 0.000087831 -0.000056625 16 1 -0.000235983 -0.000249997 0.000271139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317798 RMS 0.000998028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000123681 Magnitude of corrector gradient = 0.0064789355 Magnitude of analytic gradient = 0.0069145380 Magnitude of difference = 0.0031691832 Angle between gradients (degrees)= 27.1243 Pt 23 Step number 3 out of a maximum of 50 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 -1.495320 -0.012911 0.283268 2 1 0 -1.937619 0.111486 1.256627 3 6 0 -0.741603 1.174989 -0.258553 4 1 0 -0.732619 1.154992 -1.342040 5 6 0 -1.576534 -1.175843 -0.327756 6 1 0 -1.133015 -1.339806 -1.291585 7 1 0 -1.221592 2.096374 0.052584 8 1 0 -2.083452 -2.014219 0.111677 9 6 0 1.495612 -0.003874 -0.283172 10 1 0 1.937994 0.123539 -1.256134 11 6 0 1.583002 -1.166774 0.327514 12 1 0 1.140596 -1.333537 1.290852 13 6 0 0.734815 1.179452 0.258720 14 1 0 0.725920 1.159402 1.342220 15 1 0 2.094780 -2.002037 -0.112085 16 1 0 1.209357 2.103710 -0.052373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076351 0.000000 3 C 1.507569 2.203920 0.000000 4 H 2.141807 3.048606 1.083708 0.000000 5 C 1.316190 2.073130 2.495658 2.678386 0.000000 6 H 2.090952 3.040892 2.746735 2.527227 1.073573 7 H 2.139445 2.429443 1.084503 1.752219 3.313313 8 H 2.092983 2.418843 3.479752 3.739243 1.073752 9 C 3.044111 3.764487 2.528924 2.725653 3.288400 10 H 3.765106 4.618927 3.046466 2.864166 3.860335 11 C 3.287769 3.859012 3.351286 3.679688 3.226783 12 H 3.115659 3.400687 3.498004 4.078459 3.166632 13 C 2.528999 3.046026 1.564418 2.171726 3.351671 14 H 2.725730 2.863545 2.171714 3.054932 3.680147 15 H 4.123317 4.754008 4.261457 4.412913 3.769304 16 H 3.450799 3.947897 2.170547 2.516858 4.311900 6 7 8 9 10 6 H 0.000000 7 H 3.690795 0.000000 8 H 1.824091 4.200389 0.000000 9 C 3.116295 3.450648 4.123966 0.000000 10 H 3.402019 3.948139 4.755307 1.076378 0.000000 11 C 3.166729 4.311550 3.769302 1.316401 2.073371 12 H 3.440688 4.344828 3.499753 2.090835 3.040732 13 C 3.498413 2.170430 4.261899 1.507554 2.203945 14 H 4.079046 2.516720 4.413466 2.141854 3.048538 15 H 3.499776 5.274695 4.184237 2.093067 2.418988 16 H 4.345130 2.433225 5.275115 2.139420 2.429203 11 12 13 14 15 11 C 0.000000 12 H 1.073104 0.000000 13 C 2.495782 2.746829 0.000000 14 H 2.678678 2.527715 1.083723 0.000000 15 H 1.073699 1.823620 3.479780 3.739449 0.000000 16 H 3.313606 3.691023 1.084537 1.752232 4.200559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7879180 3.0447869 2.1101382 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 224.4869007520 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) = -231.687516063 A.U. after 9 cycles Convg = 0.4427D-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 -0.001214243 0.000109665 -0.000291293 2 1 0.000006406 0.000131694 0.000036549 3 6 0.001324174 -0.000905927 -0.000669666 4 1 0.000020697 -0.000203386 -0.000263977 5 6 -0.003843710 0.000566858 -0.000231056 6 1 -0.000633838 -0.000009954 0.000251842 7 1 -0.000149814 0.000160674 -0.000196568 8 1 -0.000383468 0.000151181 0.000021337 9 6 0.001252323 -0.000124663 0.000416283 10 1 -0.000043053 0.000106699 -0.000025700 11 6 0.003994360 0.000905898 -0.000179439 12 1 0.000450874 -0.000050343 0.000041395 13 6 -0.001296292 -0.000904053 0.000677401 14 1 -0.000018332 -0.000207431 0.000256489 15 1 0.000411979 0.000127137 -0.000045027 16 1 0.000121937 0.000145950 0.000201429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994360 RMS 0.000943311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000081459 Magnitude of corrector gradient = 0.0064886480 Magnitude of analytic gradient = 0.0065354513 Magnitude of difference = 0.0025420848 Angle between gradients (degrees)= 22.5071 Pt 23 Step number 4 out of a maximum of 50 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 -1.495422 -0.013122 0.283329 2 1 0 -1.937374 0.111578 1.256837 3 6 0 -0.739912 1.175092 -0.258125 4 1 0 -0.733179 1.154740 -1.342183 5 6 0 -1.576419 -1.175703 -0.327758 6 1 0 -1.134524 -1.339677 -1.291324 7 1 0 -1.222038 2.096430 0.052264 8 1 0 -2.082868 -2.014196 0.111759 9 6 0 1.495863 -0.004195 -0.283049 10 1 0 1.937773 0.123367 -1.256187 11 6 0 1.582845 -1.166512 0.327326 12 1 0 1.140519 -1.333581 1.290556 13 6 0 0.733152 1.179512 0.258296 14 1 0 0.726543 1.159211 1.342353 15 1 0 2.094468 -2.001943 -0.112158 16 1 0 1.209618 2.103710 -0.052172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076377 0.000000 3 C 1.508581 2.204560 0.000000 4 H 2.141777 3.048471 1.084271 0.000000 5 C 1.315896 2.073239 2.496162 2.677886 0.000000 6 H 2.090342 3.040367 2.747231 2.527010 1.072669 7 H 2.139706 2.429473 1.085196 1.752212 3.313134 8 H 2.092565 2.418943 3.480215 3.738684 1.073655 9 C 3.044446 3.764541 2.527851 2.726448 3.288365 10 H 3.765045 4.618678 3.045037 2.864455 3.859936 11 C 3.287548 3.858684 3.349785 3.679597 3.226479 12 H 3.115494 3.400448 3.496838 4.078455 3.166325 13 C 2.527754 3.044548 1.560971 2.170777 3.350315 14 H 2.726357 2.863791 2.170777 3.055739 3.680316 15 H 4.123000 4.753616 4.260114 4.412844 3.768895 16 H 3.451200 3.947867 2.169198 2.517764 4.311902 6 7 8 9 10 6 H 0.000000 7 H 3.690491 0.000000 8 H 1.822902 4.200216 0.000000 9 C 3.117542 3.451383 4.123504 0.000000 10 H 3.403049 3.948344 4.754577 1.076361 0.000000 11 C 3.167666 4.311591 3.768619 1.315714 2.072987 12 H 3.441215 4.345114 3.499002 2.090400 3.040430 13 C 3.497978 2.169321 4.260423 1.508623 2.204589 14 H 4.079739 2.517871 4.413350 2.141798 3.048354 15 H 3.500774 5.274743 4.183351 2.092494 2.418740 16 H 4.345966 2.433908 5.274892 2.139744 2.429325 11 12 13 14 15 11 C 0.000000 12 H 1.073022 0.000000 13 C 2.496111 2.747207 0.000000 14 H 2.678156 2.527464 1.084267 0.000000 15 H 1.073709 1.823276 3.480241 3.738946 0.000000 16 H 3.313257 3.690890 1.085151 1.752181 4.200351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7885370 3.0459442 2.1107166 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 224.5174957561 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) = -231.687515525 A.U. after 9 cycles Convg = 0.3576D-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 -0.000770879 0.000663912 -0.000137877 2 1 0.000012522 0.000083523 0.000016618 3 6 -0.000651389 -0.000865153 -0.001262287 4 1 0.000231621 -0.000174872 0.000075775 5 6 -0.004266998 0.000380531 0.000158068 6 1 -0.000242689 -0.000062963 -0.000318443 7 1 0.000172306 -0.000156688 -0.000251366 8 1 -0.000481421 0.000102400 0.000065615 9 6 0.000716968 0.000871318 -0.000008946 10 1 0.000011558 0.000108397 -0.000020211 11 6 0.004159345 0.000137888 0.000190425 12 1 0.000386644 -0.000034330 0.000092660 13 6 0.000642377 -0.000872468 0.001266250 14 1 -0.000231231 -0.000174593 -0.000072453 15 1 0.000453649 0.000133319 -0.000043107 16 1 -0.000142382 -0.000140222 0.000249282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266998 RMS 0.000966277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053445 Magnitude of corrector gradient = 0.0063564188 Magnitude of analytic gradient = 0.0066945600 Magnitude of difference = 0.0021035108 Angle between gradients (degrees)= 18.3132 Pt 23 Step number 5 out of a maximum of 50 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 -1.495290 -0.012961 0.283316 2 1 0 -1.937419 0.111414 1.256771 3 6 0 -0.741299 1.175036 -0.258462 4 1 0 -0.732845 1.155024 -1.342060 5 6 0 -1.576527 -1.175833 -0.327810 6 1 0 -1.133307 -1.339685 -1.291626 7 1 0 -1.221756 2.096382 0.052590 8 1 0 -2.082867 -2.014367 0.111742 9 6 0 1.495628 -0.003944 -0.283159 10 1 0 1.937928 0.123410 -1.256167 11 6 0 1.582980 -1.166735 0.327508 12 1 0 1.140237 -1.333517 1.290821 13 6 0 0.734515 1.179496 0.258625 14 1 0 0.726130 1.159466 1.342223 15 1 0 2.094347 -2.002150 -0.112124 16 1 0 1.209536 2.103710 -0.052396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076366 0.000000 3 C 1.507767 2.204070 0.000000 4 H 2.141812 3.048614 1.083816 0.000000 5 C 1.316186 2.073197 2.495796 2.678320 0.000000 6 H 2.090854 3.040824 2.746801 2.527151 1.073421 7 H 2.139482 2.429469 1.084653 1.752210 3.313300 8 H 2.092919 2.418924 3.479819 3.739136 1.073650 9 C 3.044103 3.764373 2.528724 2.725907 3.288382 10 H 3.765048 4.618800 3.046242 2.864373 3.860217 11 C 3.287688 3.858808 3.351048 3.679819 3.226764 12 H 3.115274 3.400139 3.497612 4.078399 3.166328 13 C 2.528753 3.045706 1.563786 2.171621 3.351477 14 H 2.725908 2.863600 2.171586 3.055160 3.680334 15 H 4.122952 4.753542 4.261081 4.412879 3.768903 16 H 3.450953 3.947972 2.170405 2.517158 4.312007 6 7 8 9 10 6 H 0.000000 7 H 3.690704 0.000000 8 H 1.823815 4.200389 0.000000 9 C 3.116490 3.450837 4.123515 0.000000 10 H 3.402116 3.948299 4.754793 1.076379 0.000000 11 C 3.166973 4.311619 3.768748 1.316294 2.073280 12 H 3.440650 4.344702 3.498883 2.090809 3.040739 13 C 3.498330 2.170283 4.261453 1.507765 2.204113 14 H 4.079268 2.516987 4.413362 2.141850 3.048524 15 H 3.499690 5.274621 4.183226 2.092975 2.418947 16 H 4.345294 2.433569 5.274980 2.139464 2.429240 11 12 13 14 15 11 C 0.000000 12 H 1.073224 0.000000 13 C 2.495885 2.746866 0.000000 14 H 2.678629 2.527665 1.083816 0.000000 15 H 1.073634 1.823637 3.479866 3.739380 0.000000 16 H 3.313548 3.691011 1.084689 1.752210 4.200541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7878092 3.0450857 2.1102652 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 224.4913051244 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) = -231.687515836 A.U. after 8 cycles Convg = 0.9085D-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 -0.001149110 0.000153141 -0.000291397 2 1 0.000016128 0.000121749 0.000028627 3 6 0.000937373 -0.000882351 -0.000768775 4 1 0.000069198 -0.000201693 -0.000197599 5 6 -0.003839008 0.000627073 -0.000149843 6 1 -0.000573613 -0.000017948 0.000150927 7 1 -0.000076247 0.000093701 -0.000208789 8 1 -0.000454049 0.000106087 0.000047697 9 6 0.001176817 0.000029530 0.000348975 10 1 -0.000036708 0.000115541 -0.000023460 11 6 0.003892412 0.000802950 -0.000029533 12 1 0.000502761 -0.000035801 -0.000027505 13 6 -0.000912445 -0.000883662 0.000763127 14 1 -0.000065398 -0.000206418 0.000199367 15 1 0.000463035 0.000101550 -0.000054875 16 1 0.000048855 0.000076551 0.000213056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892412 RMS 0.000909430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035503 Magnitude of corrector gradient = 0.0064107342 Magnitude of analytic gradient = 0.0063007131 Magnitude of difference = 0.0017142558 Angle between gradients (degrees)= 15.4694 Pt 23 Step number 6 out of a maximum of 50 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 -1.495404 -0.013103 0.283304 2 1 0 -1.937301 0.111435 1.256854 3 6 0 -0.740174 1.175069 -0.258150 4 1 0 -0.733099 1.154884 -1.342115 5 6 0 -1.576350 -1.175702 -0.327762 6 1 0 -1.134346 -1.339569 -1.291461 7 1 0 -1.221892 2.096398 0.052459 8 1 0 -2.082902 -2.014280 0.111715 9 6 0 1.495829 -0.004151 -0.283062 10 1 0 1.937744 0.123326 -1.256214 11 6 0 1.582774 -1.166539 0.327377 12 1 0 1.140639 -1.333473 1.290637 13 6 0 0.733404 1.179490 0.258317 14 1 0 0.726465 1.159337 1.342289 15 1 0 2.094465 -2.002025 -0.112088 16 1 0 1.209456 2.103684 -0.052361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076375 0.000000 3 C 1.508409 2.204466 0.000000 4 H 2.141796 3.048529 1.084176 0.000000 5 C 1.315900 2.073166 2.496029 2.677987 0.000000 6 H 2.090397 3.040404 2.747091 2.527026 1.072816 7 H 2.139647 2.429496 1.085070 1.752200 3.313132 8 H 2.092680 2.418927 3.480182 3.738876 1.073754 9 C 3.044392 3.764450 2.528021 2.726367 3.288285 10 H 3.765000 4.618617 3.045248 2.864419 3.859838 11 C 3.287482 3.858507 3.349934 3.679604 3.226354 12 H 3.115577 3.400384 3.496996 4.078504 3.166408 13 C 2.527941 3.044746 1.561470 2.170857 3.350430 14 H 2.726310 2.863747 2.170872 3.055549 3.680277 15 H 4.123021 4.753509 4.260333 4.412953 3.768847 16 H 3.451046 3.947806 2.169270 2.517381 4.311720 6 7 8 9 10 6 H 0.000000 7 H 3.690481 0.000000 8 H 1.823156 4.200300 0.000000 9 C 3.117376 3.451215 4.123565 0.000000 10 H 3.402799 3.948282 4.754596 1.076365 0.000000 11 C 3.167541 4.311437 3.768601 1.315805 2.073045 12 H 3.441340 4.344956 3.499224 2.090403 3.040409 13 C 3.497994 2.169395 4.260662 1.508440 2.204477 14 H 4.079680 2.517507 4.413468 2.141819 3.048398 15 H 3.500712 5.274691 4.183376 2.092629 2.418822 16 H 4.345661 2.433617 5.274862 2.139673 2.429297 11 12 13 14 15 11 C 0.000000 12 H 1.072949 0.000000 13 C 2.496008 2.747091 0.000000 14 H 2.678248 2.527510 1.084182 0.000000 15 H 1.073775 1.823289 3.480190 3.739096 0.000000 16 H 3.313296 3.690857 1.085025 1.752176 4.200435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7885077 3.0459167 2.1107105 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 224.5157771008 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) = -231.687514991 A.U. after 8 cycles Convg = 0.7380D-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 -0.000821302 0.000607568 -0.000120001 2 1 0.000008315 0.000098908 0.000017027 3 6 -0.000351083 -0.000873185 -0.001176069 4 1 0.000191518 -0.000182770 0.000017051 5 6 -0.004252664 0.000320168 0.000073217 6 1 -0.000299246 -0.000060145 -0.000221709 7 1 0.000111378 -0.000097138 -0.000242842 8 1 -0.000431208 0.000157965 0.000036844 9 6 0.000780523 0.000722542 0.000037853 10 1 0.000005356 0.000108224 -0.000018392 11 6 0.004214272 0.000212366 0.000078976 12 1 0.000358867 -0.000046955 0.000137515 13 6 0.000341474 -0.000877155 0.001188334 14 1 -0.000192625 -0.000181792 -0.000020079 15 1 0.000419056 0.000170596 -0.000029108 16 1 -0.000082632 -0.000079195 0.000241384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252664 RMS 0.000955113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024948 Magnitude of corrector gradient = 0.0063054890 Magnitude of analytic gradient = 0.0066172193 Magnitude of difference = 0.0014575653 Angle between gradients (degrees)= 12.6552 Pt 23 Step number 7 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31043 NET REACTION COORDINATE UP TO THIS POINT = 7.20991 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501978 -0.010481 0.282046 2 1 0 -1.936784 0.120390 1.258108 3 6 0 -0.740630 1.169551 -0.265263 4 1 0 -0.722524 1.139706 -1.348472 5 6 0 -1.603547 -1.172905 -0.328096 6 1 0 -1.166995 -1.343313 -1.294697 7 1 0 -1.220535 2.095112 0.033859 8 1 0 -2.117657 -2.004230 0.115610 9 6 0 1.502219 -0.001359 -0.281957 10 1 0 1.937329 0.132475 -1.257504 11 6 0 1.610027 -1.163673 0.327867 12 1 0 1.174093 -1.336907 1.293759 13 6 0 0.733856 1.174043 0.265419 14 1 0 0.715832 1.144096 1.348614 15 1 0 2.129171 -1.991795 -0.115896 16 1 0 1.208503 2.102481 -0.033598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076513 0.000000 3 C 1.507207 2.202767 0.000000 4 H 2.142210 3.050850 1.083771 0.000000 5 C 1.316746 2.073573 2.497134 2.676852 0.000000 6 H 2.091596 3.041679 2.748819 2.523060 1.074213 7 H 2.138768 2.431321 1.084642 1.752614 3.310234 8 H 2.093274 2.419096 3.480539 3.738216 1.073445 9 C 3.056695 3.770061 2.530154 2.718265 3.319704 10 H 3.770873 4.619221 3.038344 2.845630 3.886596 11 C 3.319115 3.885104 3.364717 3.681910 3.279853 12 H 3.153462 3.435482 3.518386 4.088049 3.220651 13 C 2.530282 3.037751 1.567084 2.174136 3.365098 14 H 2.718326 2.844738 2.174058 3.056658 3.682306 15 H 4.155624 4.783430 4.272256 4.411089 3.827375 16 H 3.451224 3.935736 2.173280 2.526795 4.326952 6 7 8 9 10 6 H 0.000000 7 H 3.686556 0.000000 8 H 1.824701 4.197155 0.000000 9 C 3.154550 3.450844 4.156086 0.000000 10 H 3.437465 3.935946 4.784753 1.076534 0.000000 11 C 3.221310 4.326454 3.827168 1.316997 2.073771 12 H 3.490105 4.370394 3.559349 2.091467 3.041473 13 C 3.519131 2.172932 4.272586 1.507174 2.202841 14 H 4.088929 2.526367 4.411452 2.142250 3.050784 15 H 3.560170 5.286376 4.253152 2.093437 2.419214 16 H 4.371140 2.429986 5.286840 2.138714 2.431061 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 C 2.497297 2.748848 0.000000 14 H 2.677182 2.523567 1.083759 0.000000 15 H 1.073417 1.824330 3.480638 3.738466 0.000000 16 H 3.310535 3.686794 1.084757 1.752637 4.197321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8117056 2.9899015 2.0897540 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 224.0247440870 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) = -231.688108328 A.U. after 9 cycles Convg = 0.8540D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001394375 -0.000634372 -0.000622484 2 1 0.000073678 0.000076824 -0.000021675 3 6 0.002647986 -0.000684046 -0.000115547 4 1 0.000014380 -0.000196955 -0.000178373 5 6 -0.002690490 0.001280635 -0.000170300 6 1 -0.000836319 0.000064314 0.000536780 7 1 -0.000074827 0.000099794 -0.000171648 8 1 -0.000474932 0.000026332 0.000071862 9 6 0.001499420 -0.000932105 0.000784169 10 1 -0.000111105 0.000067178 0.000027626 11 6 0.002777148 0.001645155 -0.000252039 12 1 0.000692235 0.000019852 -0.000254503 13 6 -0.002603207 -0.000688333 0.000083239 14 1 -0.000006560 -0.000207387 0.000188795 15 1 0.000490595 0.000018635 -0.000087173 16 1 -0.000003627 0.000044479 0.000181270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777148 RMS 0.000945185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 50 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 -1.502178 -0.010913 0.281810 2 1 0 -1.936178 0.120169 1.258090 3 6 0 -0.736678 1.169364 -0.264001 4 1 0 -0.721553 1.139256 -1.347900 5 6 0 -1.602331 -1.172239 -0.327767 6 1 0 -1.170705 -1.342816 -1.294350 7 1 0 -1.218707 2.094843 0.034134 8 1 0 -2.119703 -2.003179 0.115125 9 6 0 1.502604 -0.001938 -0.281586 10 1 0 1.936451 0.132114 -1.257520 11 6 0 1.608745 -1.162883 0.327404 12 1 0 1.177091 -1.336570 1.293521 13 6 0 0.729927 1.173738 0.264169 14 1 0 0.715053 1.143585 1.348086 15 1 0 2.131158 -1.990662 -0.115476 16 1 0 1.206091 2.102096 -0.034070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076411 0.000000 3 C 1.508958 2.203718 0.000000 4 H 2.142012 3.050415 1.084422 0.000000 5 C 1.315407 2.072853 2.497304 2.675714 0.000000 6 H 2.090005 3.039938 2.749735 2.522951 1.072231 7 H 2.139137 2.431495 1.085241 1.752235 3.309376 8 H 2.092426 2.418400 3.481597 3.737667 1.074378 9 C 3.057158 3.769713 2.527180 2.717761 3.318487 10 H 3.770168 4.617975 3.034565 2.843851 3.884425 11 C 3.317673 3.883153 3.360081 3.679236 3.277246 12 H 3.155853 3.437410 3.516829 4.087990 3.221919 13 C 2.527054 3.034139 1.558818 2.169505 3.360569 14 H 2.717705 2.843326 2.169564 3.054864 3.679917 15 H 4.156726 4.783880 4.269930 4.410580 3.828031 16 H 3.449537 3.933391 2.167304 2.523692 4.323744 6 7 8 9 10 6 H 0.000000 7 H 3.685739 0.000000 8 H 1.822991 4.196681 0.000000 9 C 3.157567 3.449885 4.157337 0.000000 10 H 3.439650 3.933916 4.784978 1.076402 0.000000 11 C 3.223011 4.323572 3.827856 1.315268 2.072775 12 H 3.494175 4.370411 3.563963 2.090015 3.039979 13 C 3.517730 2.167608 4.270293 1.509004 2.203683 14 H 4.089100 2.524042 4.411139 2.142029 3.050257 15 H 3.565354 5.285388 4.257130 2.092294 2.418337 16 H 4.370913 2.425768 5.285494 2.139192 2.431272 11 12 13 14 15 11 C 0.000000 12 H 1.072322 0.000000 13 C 2.497222 2.749757 0.000000 14 H 2.675868 2.523415 1.084438 0.000000 15 H 1.074372 1.823006 3.481523 3.737762 0.000000 16 H 3.309514 3.686158 1.085140 1.752204 4.196789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8161355 2.9939909 2.0921386 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 224.1579858452 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) = -231.688107987 A.U. after 9 cycles Convg = 0.7503D-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 -0.000213022 0.001179577 0.000156807 2 1 -0.000028938 0.000060726 0.000017869 3 6 -0.001291093 -0.000940034 -0.001493594 4 1 0.000169155 -0.000124620 0.000140133 5 6 -0.004642251 -0.000429508 0.000362948 6 1 0.000123090 -0.000101857 -0.000645185 7 1 0.000101333 -0.000147344 -0.000226327 8 1 -0.000039611 0.000456314 -0.000097245 9 6 0.000132980 0.001366823 -0.000255736 10 1 0.000051554 0.000056427 -0.000015459 11 6 0.004631175 -0.000586332 -0.000221228 12 1 -0.000080730 -0.000078528 0.000588960 13 6 0.001256177 -0.000941443 0.001522956 14 1 -0.000174841 -0.000118018 -0.000151314 15 1 0.000039011 0.000450016 0.000093792 16 1 -0.000033989 -0.000102199 0.000222623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642251 RMS 0.001101182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000326468 Magnitude of corrector gradient = 0.0058339245 Magnitude of analytic gradient = 0.0076292109 Magnitude of difference = 0.0051043114 Angle between gradients (degrees)= 41.9679 Pt 24 Step number 2 out of a maximum of 50 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 -1.501508 -0.010580 0.282101 2 1 0 -1.936059 0.120228 1.258225 3 6 0 -0.740041 1.169552 -0.265259 4 1 0 -0.722483 1.139298 -1.348465 5 6 0 -1.603357 -1.172803 -0.328111 6 1 0 -1.167377 -1.343158 -1.294774 7 1 0 -1.220719 2.095057 0.033365 8 1 0 -2.116425 -2.003889 0.115955 9 6 0 1.501794 -0.001498 -0.281940 10 1 0 1.936636 0.132195 -1.257543 11 6 0 1.609836 -1.163510 0.327802 12 1 0 1.173819 -1.336829 1.293959 13 6 0 0.733249 1.174038 0.265407 14 1 0 0.715769 1.143691 1.348597 15 1 0 2.128084 -1.991418 -0.116262 16 1 0 1.208616 2.102415 -0.033116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076459 0.000000 3 C 1.507363 2.202848 0.000000 4 H 2.141925 3.050590 1.083771 0.000000 5 C 1.316622 2.073422 2.497176 2.676354 0.000000 6 H 2.091397 3.041409 2.748859 2.522578 1.074028 7 H 2.138788 2.431448 1.084798 1.752475 3.309982 8 H 2.092608 2.418509 3.480012 3.737275 1.072911 9 C 3.055822 3.769052 2.529320 2.717774 3.319043 10 H 3.769843 4.618116 3.037324 2.844896 3.885668 11 C 3.318403 3.884204 3.364049 3.681373 3.279469 12 H 3.152804 3.434477 3.517950 4.087734 3.220361 13 C 2.529374 3.036676 1.565953 2.173693 3.364469 14 H 2.717732 2.843911 2.173610 3.056588 3.681825 15 H 4.154076 4.781790 4.270839 4.409697 3.826050 16 H 3.450924 3.935175 2.172876 2.527227 4.326808 6 7 8 9 10 6 H 0.000000 7 H 3.686207 0.000000 8 H 1.824120 4.196483 0.000000 9 C 3.154419 3.450657 4.154443 0.000000 10 H 3.436997 3.935500 4.782954 1.076457 0.000000 11 C 3.221481 4.326314 3.825720 1.316713 2.073395 12 H 3.490384 4.370441 3.557861 2.091444 3.041395 13 C 3.518922 2.172581 4.271088 1.507360 2.202942 14 H 4.088773 2.526839 4.409987 2.141949 3.050509 15 H 3.559381 5.285465 4.250875 2.092718 2.418450 16 H 4.371395 2.430255 5.285816 2.138765 2.431255 11 12 13 14 15 11 C 0.000000 12 H 1.074062 0.000000 13 C 2.497284 2.748904 0.000000 14 H 2.676669 2.523049 1.083756 0.000000 15 H 1.072942 1.824234 3.480135 3.737559 0.000000 16 H 3.310213 3.686562 1.084885 1.752478 4.196642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8122837 2.9913500 2.0905869 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 224.0586875622 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) = -231.688108559 A.U. after 9 cycles Convg = 0.7262D-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 -0.001378585 -0.000464042 -0.000609247 2 1 0.000079963 0.000077646 0.000030052 3 6 0.002071455 -0.000657520 -0.000200786 4 1 0.000083210 -0.000179899 -0.000194392 5 6 -0.002542429 0.001448634 -0.000228292 6 1 -0.000768237 0.000050021 0.000413492 7 1 0.000002231 0.000032708 -0.000171393 8 1 -0.000712229 -0.000283538 0.000202372 9 6 0.001446855 -0.000581300 0.000665400 10 1 -0.000095848 0.000091609 -0.000034608 11 6 0.002492319 0.001553309 0.000196575 12 1 0.000795242 0.000048609 -0.000433275 13 6 -0.002034364 -0.000677249 0.000170784 14 1 -0.000076083 -0.000188131 0.000206849 15 1 0.000699947 -0.000259728 -0.000189243 16 1 -0.000063446 -0.000011131 0.000175713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542429 RMS 0.000855075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000252932 Magnitude of corrector gradient = 0.0059759241 Magnitude of analytic gradient = 0.0059241357 Magnitude of difference = 0.0045173365 Angle between gradients (degrees)= 44.6159 Pt 24 Step number 3 out of a maximum of 50 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 -1.502025 -0.010884 0.281743 2 1 0 -1.935863 0.119911 1.258126 3 6 0 -0.737226 1.169339 -0.264096 4 1 0 -0.721582 1.139375 -1.347861 5 6 0 -1.602124 -1.172267 -0.327775 6 1 0 -1.170362 -1.342646 -1.294612 7 1 0 -1.218877 2.094732 0.034197 8 1 0 -2.119923 -2.003221 0.115059 9 6 0 1.502383 -0.001872 -0.281594 10 1 0 1.936076 0.131951 -1.257631 11 6 0 1.608565 -1.162935 0.327496 12 1 0 1.177388 -1.336256 1.293854 13 6 0 0.730452 1.173727 0.264251 14 1 0 0.715037 1.143681 1.348036 15 1 0 2.131308 -1.990716 -0.115360 16 1 0 1.206303 2.102005 -0.034096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076404 0.000000 3 C 1.508570 2.203449 0.000000 4 H 2.141914 3.050401 1.084292 0.000000 5 C 1.315425 2.072725 2.497042 2.675745 0.000000 6 H 2.090093 3.039989 2.749480 2.522829 1.072483 7 H 2.138941 2.431458 1.085043 1.752168 3.309257 8 H 2.092604 2.418299 3.481486 3.737834 1.074572 9 C 3.056779 3.769231 2.527427 2.717607 3.318120 10 H 3.769697 4.617477 3.034770 2.843623 3.883874 11 C 3.317391 3.882620 3.360389 3.679271 3.276887 12 H 3.155984 3.437155 3.517238 4.088214 3.222152 13 C 2.527363 3.034394 1.559887 2.169905 3.360817 14 H 2.717603 2.843143 2.169953 3.054792 3.679836 15 H 4.156746 4.783628 4.270428 4.410840 3.827988 16 H 3.449506 3.933413 2.167965 2.523762 4.323698 6 7 8 9 10 6 H 0.000000 7 H 3.685601 0.000000 8 H 1.823513 4.196623 0.000000 9 C 3.157126 3.449743 4.157383 0.000000 10 H 3.438861 3.933835 4.784806 1.076405 0.000000 11 C 3.222726 4.323522 3.827902 1.315421 2.072829 12 H 3.494586 4.370412 3.564641 2.090033 3.039953 13 C 3.517852 2.168192 4.270819 1.508594 2.203396 14 H 4.089027 2.524024 4.411374 2.141938 3.050252 15 H 3.565341 5.285546 4.257489 2.092530 2.418391 16 H 4.370705 2.426152 5.285727 2.138976 2.431197 11 12 13 14 15 11 C 0.000000 12 H 1.072288 0.000000 13 C 2.497013 2.749519 0.000000 14 H 2.675887 2.523250 1.084311 0.000000 15 H 1.074525 1.823230 3.481408 3.737887 0.000000 16 H 3.309441 3.685909 1.084963 1.752146 4.196737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8160411 2.9941082 2.0922167 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 224.1554969862 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) = -231.688107477 A.U. after 9 cycles Convg = 0.6060D-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 -0.000329135 0.001039856 0.000208070 2 1 -0.000043251 0.000084786 0.000019555 3 6 -0.000686339 -0.000912777 -0.001364839 4 1 0.000126720 -0.000135420 0.000059873 5 6 -0.004650854 -0.000512545 0.000229704 6 1 0.000024689 -0.000104368 -0.000476126 7 1 0.000037189 -0.000047605 -0.000195054 8 1 0.000075850 0.000551594 -0.000156480 9 6 0.000280431 0.001075902 -0.000209906 10 1 0.000046240 0.000059953 -0.000015955 11 6 0.004731489 -0.000460816 -0.000349021 12 1 -0.000097375 -0.000108795 0.000600701 13 6 0.000660015 -0.000912649 0.001396880 14 1 -0.000131097 -0.000130581 -0.000073219 15 1 -0.000057273 0.000523955 0.000134024 16 1 0.000012701 -0.000010489 0.000191792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004731489 RMS 0.001070334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000236595 Magnitude of corrector gradient = 0.0056871217 Magnitude of analytic gradient = 0.0074154887 Magnitude of difference = 0.0042568085 Angle between gradients (degrees)= 34.8570 Pt 24 Step number 4 out of a maximum of 50 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 -1.501443 -0.010674 0.282149 2 1 0 -1.935895 0.120091 1.258336 3 6 0 -0.739525 1.169638 -0.265046 4 1 0 -0.722655 1.139468 -1.348361 5 6 0 -1.603244 -1.172771 -0.328168 6 1 0 -1.167416 -1.343012 -1.294759 7 1 0 -1.220624 2.095016 0.033642 8 1 0 -2.115753 -2.004035 0.115882 9 6 0 1.501760 -0.001631 -0.281951 10 1 0 1.936387 0.131976 -1.257662 11 6 0 1.609716 -1.163444 0.327817 12 1 0 1.173655 -1.336707 1.293994 13 6 0 0.732744 1.174102 0.265198 14 1 0 0.715978 1.143860 1.348499 15 1 0 2.127432 -1.991547 -0.116217 16 1 0 1.208455 2.102349 -0.033424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076471 0.000000 3 C 1.507673 2.203076 0.000000 4 H 2.141938 3.050566 1.083867 0.000000 5 C 1.316557 2.073438 2.497374 2.676318 0.000000 6 H 2.091253 3.041303 2.748965 2.522576 1.073884 7 H 2.138818 2.431423 1.084894 1.752420 3.309945 8 H 2.092489 2.418566 3.480131 3.737157 1.072775 9 C 3.055735 3.768922 2.528936 2.717970 3.318848 10 H 3.769621 4.617895 3.036863 2.844956 3.885269 11 C 3.318173 3.883901 3.363583 3.681431 3.279255 12 H 3.152513 3.434069 3.517475 4.087723 3.220163 13 C 2.528946 3.036263 1.564850 2.173238 3.364036 14 H 2.717904 2.844057 2.173173 3.056590 3.681953 15 H 4.153467 4.781112 4.270209 4.409584 3.825344 16 H 3.450797 3.935090 2.172148 2.526933 4.326539 6 7 8 9 10 6 H 0.000000 7 H 3.686124 0.000000 8 H 1.823788 4.196455 0.000000 9 C 3.154296 3.450638 4.153829 0.000000 10 H 3.436650 3.935443 4.782156 1.076459 0.000000 11 C 3.221407 4.326075 3.825001 1.316541 2.073300 12 H 3.490315 4.370101 3.557173 2.091335 3.041339 13 C 3.518514 2.171945 4.270455 1.507683 2.203154 14 H 4.088828 2.526653 4.409908 2.141955 3.050473 15 H 3.558874 5.285067 4.249547 2.092534 2.418418 16 H 4.371069 2.430016 5.285362 2.138814 2.431258 11 12 13 14 15 11 C 0.000000 12 H 1.074089 0.000000 13 C 2.497424 2.748997 0.000000 14 H 2.676605 2.523024 1.083853 0.000000 15 H 1.072823 1.824062 3.480225 3.737428 0.000000 16 H 3.310123 3.686510 1.084951 1.752412 4.196589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8122299 2.9920558 2.0909043 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 224.0723899674 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) = -231.688108294 A.U. after 9 cycles Convg = 0.5819D-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 -0.001281278 -0.000324867 -0.000579993 2 1 0.000085455 0.000070668 0.000023600 3 6 0.001499513 -0.000717938 -0.000342794 4 1 0.000127479 -0.000172891 -0.000140949 5 6 -0.002525477 0.001460364 -0.000206621 6 1 -0.000712331 0.000043901 0.000314925 7 1 0.000043769 -0.000000907 -0.000182018 8 1 -0.000798365 -0.000345800 0.000243899 9 6 0.001313220 -0.000319861 0.000563760 10 1 -0.000086511 0.000092966 -0.000031677 11 6 0.002435663 0.001416714 0.000348824 12 1 0.000801417 0.000059879 -0.000444629 13 6 -0.001472290 -0.000736893 0.000319189 14 1 -0.000122354 -0.000179075 0.000152823 15 1 0.000776552 -0.000314359 -0.000222589 16 1 -0.000084461 -0.000031903 0.000184248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525477 RMS 0.000787934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000171012 Magnitude of corrector gradient = 0.0058601161 Magnitude of analytic gradient = 0.0054589701 Magnitude of difference = 0.0036561175 Angle between gradients (degrees)= 37.4778 Pt 24 Step number 5 out of a maximum of 50 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 -1.501985 -0.010862 0.281731 2 1 0 -1.935836 0.119742 1.258132 3 6 0 -0.737707 1.169327 -0.264174 4 1 0 -0.721664 1.139577 -1.347826 5 6 0 -1.602031 -1.172291 -0.327818 6 1 0 -1.170000 -1.342505 -1.294742 7 1 0 -1.218988 2.094713 0.034375 8 1 0 -2.119724 -2.003370 0.115008 9 6 0 1.502298 -0.001825 -0.281613 10 1 0 1.936054 0.131796 -1.257656 11 6 0 1.608498 -1.162982 0.327566 12 1 0 1.177215 -1.336071 1.294019 13 6 0 0.730925 1.173733 0.264329 14 1 0 0.715080 1.143882 1.347997 15 1 0 2.131112 -1.990881 -0.115309 16 1 0 1.206500 2.102003 -0.034235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076403 0.000000 3 C 1.508303 2.203307 0.000000 4 H 2.141931 3.050459 1.084179 0.000000 5 C 1.315476 2.072682 2.496854 2.675854 0.000000 6 H 2.090157 3.040039 2.749227 2.522807 1.072644 7 H 2.138858 2.431453 1.084943 1.752169 3.309262 8 H 2.092722 2.418295 3.481344 3.737991 1.074614 9 C 3.056657 3.769132 2.527751 2.717649 3.317979 10 H 3.769638 4.617452 3.035206 2.843803 3.883721 11 C 3.317316 3.882478 3.360729 3.679453 3.276753 12 H 3.155792 3.436825 3.517373 4.088266 3.222016 13 C 2.527737 3.034824 1.560838 2.170305 3.361123 14 H 2.717671 2.843290 2.170331 3.054786 3.679948 15 H 4.156622 4.783423 4.270738 4.411031 3.827742 16 H 3.449626 3.933681 2.168570 2.523806 4.323775 6 7 8 9 10 6 H 0.000000 7 H 3.685568 0.000000 8 H 1.823764 4.196678 0.000000 9 C 3.156743 3.449742 4.157226 0.000000 10 H 3.438387 3.934041 4.784608 1.076410 0.000000 11 C 3.222446 4.323565 3.827672 1.315546 2.072842 12 H 3.494444 4.370214 3.564430 2.090097 3.039986 13 C 3.517907 2.168697 4.271122 1.508312 2.203271 14 H 4.088975 2.523946 4.411527 2.141958 3.050331 15 H 3.564939 5.285608 4.257089 2.092703 2.418422 16 H 4.370499 2.426469 5.285842 2.138875 2.431197 11 12 13 14 15 11 C 0.000000 12 H 1.072378 0.000000 13 C 2.496872 2.749283 0.000000 14 H 2.676022 2.523222 1.084195 0.000000 15 H 1.074561 1.823430 3.481297 3.738067 0.000000 16 H 3.309475 3.685847 1.084894 1.752157 4.196806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158129 2.9939929 2.0921520 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 224.1482950781 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) = -231.688106985 A.U. after 9 cycles Convg = 0.5095D-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 -0.000429735 0.000909906 0.000195883 2 1 -0.000040339 0.000099399 0.000020620 3 6 -0.000197674 -0.000858359 -0.001208639 4 1 0.000090541 -0.000151068 -0.000005063 5 6 -0.004574723 -0.000497057 0.000161610 6 1 -0.000047780 -0.000101572 -0.000374849 7 1 -0.000000940 -0.000002491 -0.000186819 8 1 0.000099061 0.000577365 -0.000173868 9 6 0.000413489 0.000853198 -0.000148066 10 1 0.000031665 0.000072887 -0.000016058 11 6 0.004668329 -0.000345490 -0.000369999 12 1 -0.000052739 -0.000116092 0.000543901 13 6 0.000181606 -0.000860277 0.001232437 14 1 -0.000092276 -0.000148693 -0.000005630 15 1 -0.000077260 0.000547851 0.000149437 16 1 0.000028774 0.000020494 0.000185103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668329 RMS 0.001031473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000161466 Magnitude of corrector gradient = 0.0055531591 Magnitude of analytic gradient = 0.0071462529 Magnitude of difference = 0.0034593073 Angle between gradients (degrees)= 28.2123 Pt 24 Step number 6 out of a maximum of 50 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 -1.501450 -0.010732 0.282154 2 1 0 -1.935837 0.119984 1.258378 3 6 0 -0.739170 1.169687 -0.264884 4 1 0 -0.722824 1.139632 -1.348297 5 6 0 -1.603107 -1.172747 -0.328192 6 1 0 -1.167361 -1.342915 -1.294724 7 1 0 -1.220521 2.094998 0.033901 8 1 0 -2.115440 -2.004157 0.115806 9 6 0 1.501785 -0.001713 -0.281945 10 1 0 1.936244 0.131847 -1.257737 11 6 0 1.609575 -1.163402 0.327832 12 1 0 1.173636 -1.336600 1.293987 13 6 0 0.732392 1.174132 0.265039 14 1 0 0.716177 1.144014 1.348443 15 1 0 2.127085 -1.991665 -0.116150 16 1 0 1.208267 2.102313 -0.033714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076472 0.000000 3 C 1.507882 2.203228 0.000000 4 H 2.141954 3.050547 1.083953 0.000000 5 C 1.316486 2.073419 2.497477 2.676305 0.000000 6 H 2.091141 3.041210 2.749015 2.522602 1.073786 7 H 2.138843 2.431399 1.084976 1.752398 3.309931 8 H 2.092462 2.418615 3.480276 3.737162 1.072782 9 C 3.055767 3.768906 2.528705 2.718209 3.318707 10 H 3.769528 4.617791 3.036562 2.845079 3.884975 11 C 3.318013 3.883676 3.363215 3.681502 3.278990 12 H 3.152431 3.433909 3.517155 4.087781 3.220034 13 C 2.528685 3.036017 1.564076 2.172947 3.363677 14 H 2.718139 2.844280 2.172906 3.056657 3.682060 15 H 4.153193 4.780766 4.269858 4.409670 3.824908 16 H 3.450696 3.935038 2.171577 2.526658 4.326265 6 7 8 9 10 6 H 0.000000 7 H 3.686097 0.000000 8 H 1.823647 4.196506 0.000000 9 C 3.154186 3.450638 4.153589 0.000000 10 H 3.436373 3.935410 4.781765 1.076459 0.000000 11 C 3.221224 4.325853 3.824599 1.316422 2.073262 12 H 3.490234 4.369859 3.556932 2.091212 3.041251 13 C 3.518160 2.171471 4.270122 1.507902 2.203285 14 H 4.088870 2.526498 4.410037 2.141970 3.050446 15 H 3.558552 5.284865 4.248879 2.092462 2.418460 16 H 4.370738 2.429740 5.285119 2.138854 2.431238 11 12 13 14 15 11 C 0.000000 12 H 1.074010 0.000000 13 C 2.497490 2.749037 0.000000 14 H 2.676560 2.523030 1.083944 0.000000 15 H 1.072826 1.823914 3.480337 3.737402 0.000000 16 H 3.310084 3.686477 1.085002 1.752383 4.196627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8122381 2.9925493 2.0911226 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 224.0817726717 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) = -231.688107341 A.U. after 9 cycles Convg = 0.4805D-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 -0.001190232 -0.000209355 -0.000537618 2 1 0.000080735 0.000070261 0.000020560 3 6 0.001090958 -0.000748247 -0.000449990 4 1 0.000161736 -0.000168448 -0.000090199 5 6 -0.002574078 0.001389217 -0.000189939 6 1 -0.000672070 0.000036915 0.000251098 7 1 0.000074503 -0.000033892 -0.000193410 8 1 -0.000811614 -0.000335287 0.000245002 9 6 0.001194909 -0.000142193 0.000488275 10 1 -0.000075186 0.000090107 -0.000027997 11 6 0.002491176 0.001288466 0.000373937 12 1 0.000764941 0.000057347 -0.000392831 13 6 -0.001074012 -0.000765107 0.000436242 14 1 -0.000158718 -0.000172412 0.000098455 15 1 0.000791084 -0.000306919 -0.000225710 16 1 -0.000094134 -0.000050453 0.000194124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574078 RMS 0.000750325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118782 Magnitude of corrector gradient = 0.0057650244 Magnitude of analytic gradient = 0.0051984018 Magnitude of difference = 0.0029827886 Angle between gradients (degrees)= 31.0276 Pt 24 Step number 7 out of a maximum of 50 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 -1.501950 -0.010843 0.281744 2 1 0 -1.935851 0.119653 1.258141 3 6 0 -0.738054 1.169333 -0.264226 4 1 0 -0.721747 1.139746 -1.347793 5 6 0 -1.601986 -1.172326 -0.327862 6 1 0 -1.169690 -1.342433 -1.294800 7 1 0 -1.219075 2.094713 0.034539 8 1 0 -2.119369 -2.003514 0.115004 9 6 0 1.502239 -0.001794 -0.281632 10 1 0 1.936100 0.131690 -1.257652 11 6 0 1.608467 -1.163026 0.327611 12 1 0 1.176877 -1.335991 1.294095 13 6 0 0.731269 1.173756 0.264380 14 1 0 0.715130 1.144061 1.347957 15 1 0 2.130794 -1.991033 -0.115311 16 1 0 1.206677 2.102017 -0.034367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076407 0.000000 3 C 1.508124 2.203213 0.000000 4 H 2.141954 3.050498 1.084094 0.000000 5 C 1.315549 2.072700 2.496757 2.675960 0.000000 6 H 2.090219 3.040100 2.749065 2.522830 1.072746 7 H 2.138807 2.431426 1.084883 1.752182 3.309305 8 H 2.092784 2.418322 3.481208 3.738076 1.074565 9 C 3.056571 3.769100 2.527994 2.717706 3.317905 10 H 3.769648 4.617507 3.035572 2.844020 3.883686 11 C 3.317277 3.882441 3.361002 3.679625 3.276696 12 H 3.155469 3.436462 3.517381 4.088229 3.221740 13 C 2.528012 3.035165 1.561524 2.170603 3.361388 14 H 2.717730 2.843445 2.170603 3.054784 3.680087 15 H 4.156396 4.783197 4.270876 4.411097 3.827414 16 H 3.449748 3.933933 2.169035 2.523860 4.323893 6 7 8 9 10 6 H 0.000000 7 H 3.685587 0.000000 8 H 1.823860 4.196722 0.000000 9 C 3.156426 3.449762 4.156952 0.000000 10 H 3.438073 3.934253 4.784361 1.076415 0.000000 11 C 3.222198 4.323627 3.827321 1.315645 2.072846 12 H 3.494108 4.369988 3.563857 2.090181 3.040052 13 C 3.517939 2.169063 4.271241 1.508125 2.203202 14 H 4.088931 2.523877 4.411552 2.141982 3.050387 15 H 3.564417 5.285584 4.256417 2.092801 2.418429 16 H 4.370359 2.426741 5.285857 2.138813 2.431188 11 12 13 14 15 11 C 0.000000 12 H 1.072511 0.000000 13 C 2.496803 2.749128 0.000000 14 H 2.676156 2.523245 1.084104 0.000000 15 H 1.074523 1.823586 3.481196 3.738192 0.000000 16 H 3.309527 3.685864 1.084865 1.752175 4.196857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8155355 2.9939167 2.0920872 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 224.1421013787 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) = -231.688106148 A.U. after 9 cycles Convg = 0.4249D-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 -0.000515620 0.000784788 0.000157417 2 1 -0.000032249 0.000104483 0.000020210 3 6 0.000145600 -0.000815140 -0.001087333 4 1 0.000065352 -0.000162306 -0.000053874 5 6 -0.004465824 -0.000409209 0.000134167 6 1 -0.000100015 -0.000096269 -0.000314610 7 1 -0.000024621 0.000023815 -0.000184953 8 1 0.000073996 0.000557326 -0.000166048 9 6 0.000521816 0.000690118 -0.000093637 10 1 0.000018670 0.000083890 -0.000016829 11 6 0.004541723 -0.000234154 -0.000337640 12 1 0.000011847 -0.000111840 0.000463509 13 6 -0.000150227 -0.000820113 0.001100056 14 1 -0.000064641 -0.000162319 0.000047987 15 1 -0.000057157 0.000534956 0.000147060 16 1 0.000031349 0.000031976 0.000184519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541723 RMS 0.000994992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000113258 Magnitude of corrector gradient = 0.0054863958 Magnitude of analytic gradient = 0.0068935101 Magnitude of difference = 0.0028400202 Angle between gradients (degrees)= 23.1404 Pt 24 Step number 8 out of a maximum of 50 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 -1.501472 -0.010771 0.282139 2 1 0 -1.935822 0.119894 1.258382 3 6 0 -0.738932 1.169711 -0.264761 4 1 0 -0.722935 1.139758 -1.348245 5 6 0 -1.602957 -1.172722 -0.328191 6 1 0 -1.167292 -1.342841 -1.294692 7 1 0 -1.220431 2.094986 0.034101 8 1 0 -2.115350 -2.004228 0.115730 9 6 0 1.501813 -0.001763 -0.281935 10 1 0 1.936159 0.131766 -1.257780 11 6 0 1.609423 -1.163372 0.327838 12 1 0 1.173692 -1.336510 1.293972 13 6 0 0.732155 1.174142 0.264918 14 1 0 0.716315 1.144128 1.348399 15 1 0 2.126945 -1.991739 -0.116076 16 1 0 1.208098 2.102288 -0.033940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076469 0.000000 3 C 1.508013 2.203322 0.000000 4 H 2.141959 3.050529 1.084016 0.000000 5 C 1.316409 2.073372 2.497510 2.676287 0.000000 6 H 2.091049 3.041122 2.749030 2.522621 1.073717 7 H 2.138859 2.431386 1.085032 1.752382 3.309909 8 H 2.092465 2.418632 3.480400 3.737203 1.072853 9 C 3.055811 3.768915 2.528554 2.718381 3.318567 10 H 3.769479 4.617733 3.036367 2.845174 3.884735 11 C 3.317867 3.883484 3.362918 3.681516 3.278696 12 H 3.152442 3.433869 3.516948 4.087837 3.219941 13 C 2.528518 3.035871 1.563546 2.172732 3.363376 14 H 2.718323 2.844467 2.172714 3.056690 3.682088 15 H 4.153098 4.780608 4.269675 4.409800 3.824651 16 H 3.450607 3.934999 2.171153 2.526411 4.326004 6 7 8 9 10 6 H 0.000000 7 H 3.686078 0.000000 8 H 1.823606 4.196557 0.000000 9 C 3.154091 3.450630 4.153538 0.000000 10 H 3.436166 3.935384 4.781603 1.076457 0.000000 11 C 3.221018 4.325650 3.824390 1.316335 2.073240 12 H 3.490191 4.369698 3.556951 2.091100 3.041156 13 C 3.517881 2.171134 4.269963 1.508037 2.203357 14 H 4.088878 2.526360 4.410209 2.141977 3.050421 15 H 3.558399 5.284771 4.248642 2.092439 2.418504 16 H 4.370456 2.429493 5.284996 2.138879 2.431217 11 12 13 14 15 11 C 0.000000 12 H 1.073897 0.000000 13 C 2.497505 2.749051 0.000000 14 H 2.676517 2.523037 1.084013 0.000000 15 H 1.072884 1.823802 3.480431 3.737409 0.000000 16 H 3.310057 3.686443 1.085031 1.752365 4.196675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8123120 2.9929371 2.0912991 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 224.0893138619 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) = -231.688106148 A.U. after 9 cycles Convg = 0.3986D-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 -0.001114887 -0.000106284 -0.000485679 2 1 0.000072655 0.000073303 0.000019536 3 6 0.000814900 -0.000763814 -0.000532140 4 1 0.000183210 -0.000165700 -0.000053339 5 6 -0.002656936 0.001276423 -0.000184647 6 1 -0.000640112 0.000029491 0.000209205 7 1 0.000094003 -0.000057355 -0.000200937 8 1 -0.000786944 -0.000294173 0.000228294 9 6 0.001103102 -0.000019705 0.000429064 10 1 -0.000065169 0.000086695 -0.000025086 11 6 0.002595646 0.001173043 0.000347919 12 1 0.000713801 0.000048783 -0.000323301 13 6 -0.000808623 -0.000778857 0.000528766 14 1 -0.000181949 -0.000167670 0.000056910 15 1 0.000772544 -0.000273738 -0.000215038 16 1 -0.000095240 -0.000060442 0.000200472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656936 RMS 0.000732052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084800 Magnitude of corrector gradient = 0.0057014655 Magnitude of analytic gradient = 0.0050718053 Magnitude of difference = 0.0024609876 Angle between gradients (degrees)= 25.5601 Pt 24 Step number 9 out of a maximum of 50 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 -1.501907 -0.010831 0.281772 2 1 0 -1.935864 0.119610 1.258158 3 6 0 -0.738295 1.169355 -0.264265 4 1 0 -0.721845 1.139874 -1.347775 5 6 0 -1.601963 -1.172367 -0.327902 6 1 0 -1.169407 -1.342402 -1.294818 7 1 0 -1.219159 2.094723 0.034663 8 1 0 -2.118949 -2.003644 0.115025 9 6 0 1.502188 -0.001778 -0.281651 10 1 0 1.936152 0.131617 -1.257642 11 6 0 1.608450 -1.163067 0.327639 12 1 0 1.176483 -1.335966 1.294120 13 6 0 0.731509 1.173790 0.264419 14 1 0 0.715201 1.144203 1.347932 15 1 0 2.130417 -1.991165 -0.115341 16 1 0 1.206839 2.102037 -0.034467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076412 0.000000 3 C 1.508012 2.203159 0.000000 4 H 2.141972 3.050520 1.084037 0.000000 5 C 1.315629 2.072747 2.496725 2.676044 0.000000 6 H 2.090280 3.040167 2.748967 2.522857 1.072820 7 H 2.138778 2.431395 1.084848 1.752197 3.309362 8 H 2.092809 2.418363 3.481090 3.738100 1.074467 9 C 3.056487 3.769078 2.528165 2.717778 3.317857 10 H 3.769660 4.617565 3.035847 2.844232 3.883691 11 C 3.317239 3.882434 3.361213 3.679787 3.276671 12 H 3.155092 3.436088 3.517324 4.088160 3.221410 13 C 2.528196 3.035407 1.562001 2.170843 3.361605 14 H 2.717788 2.843589 2.170820 3.054826 3.680240 15 H 4.156104 4.782940 4.270898 4.411089 3.827045 16 H 3.449859 3.934143 2.169389 2.523957 4.324026 6 7 8 9 10 6 H 0.000000 7 H 3.685624 0.000000 8 H 1.823877 4.196749 0.000000 9 C 3.156137 3.449797 4.156616 0.000000 10 H 3.437821 3.934441 4.784078 1.076419 0.000000 11 C 3.221959 4.323703 3.826915 1.315720 2.072851 12 H 3.493686 4.369778 3.563135 2.090262 3.040130 13 C 3.517943 2.169334 4.271243 1.508011 2.203170 14 H 4.088897 2.523868 4.411509 2.141999 3.050421 15 H 3.563832 5.285513 4.255624 2.092843 2.418428 16 H 4.370262 2.426993 5.285814 2.138777 2.431175 11 12 13 14 15 11 C 0.000000 12 H 1.072649 0.000000 13 C 2.496783 2.749029 0.000000 14 H 2.676264 2.523274 1.084040 0.000000 15 H 1.074443 1.823693 3.481106 3.738253 0.000000 16 H 3.309580 3.685909 1.084857 1.752193 4.196885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8152281 2.9938983 2.0920411 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 224.1371217831 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) = -231.688105129 A.U. after 8 cycles Convg = 0.8785D-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 -0.000587830 0.000672946 0.000107022 2 1 -0.000022865 0.000104535 0.000019458 3 6 0.000375248 -0.000787058 -0.000995889 4 1 0.000052581 -0.000169394 -0.000085407 5 6 -0.004340607 -0.000285762 0.000122879 6 1 -0.000142495 -0.000089518 -0.000273902 7 1 -0.000037229 0.000038687 -0.000185175 8 1 0.000023857 0.000511686 -0.000144601 9 6 0.000606362 0.000575794 -0.000047317 10 1 0.000008086 0.000091748 -0.000017773 11 6 0.004391957 -0.000128594 -0.000282123 12 1 0.000079710 -0.000102504 0.000381224 13 6 -0.000368733 -0.000794126 0.000998040 14 1 -0.000049943 -0.000171453 0.000084656 15 1 -0.000014694 0.000499106 0.000133131 16 1 0.000026594 0.000033907 0.000185776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004391957 RMS 0.000961086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000080003 Magnitude of corrector gradient = 0.0054552345 Magnitude of analytic gradient = 0.0066586003 Magnitude of difference = 0.0023395305 Angle between gradients (degrees)= 19.1624 Pt 24 Step number 10 out of a maximum of 50 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 -1.501494 -0.010799 0.282117 2 1 0 -1.935825 0.119815 1.258370 3 6 0 -0.738775 1.169721 -0.264664 4 1 0 -0.722991 1.139861 -1.348194 5 6 0 -1.602804 -1.172699 -0.328179 6 1 0 -1.167236 -1.342781 -1.294668 7 1 0 -1.220352 2.094973 0.034263 8 1 0 -2.115379 -2.004267 0.115657 9 6 0 1.501836 -0.001794 -0.281925 10 1 0 1.936110 0.131708 -1.257802 11 6 0 1.609270 -1.163351 0.327838 12 1 0 1.173772 -1.336435 1.293958 13 6 0 0.731998 1.174144 0.264822 14 1 0 0.716392 1.144219 1.348356 15 1 0 2.126928 -1.991783 -0.116002 16 1 0 1.207953 2.102268 -0.034120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076464 0.000000 3 C 1.508091 2.203376 0.000000 4 H 2.141962 3.050514 1.084056 0.000000 5 C 1.316334 2.073314 2.497501 2.676272 0.000000 6 H 2.090970 3.041040 2.749028 2.522644 1.073662 7 H 2.138866 2.431376 1.085064 1.752368 3.309880 8 H 2.092481 2.418628 3.480500 3.737264 1.072954 9 C 3.055849 3.768927 2.528454 2.718485 3.318424 10 H 3.769453 4.617699 3.036248 2.845235 3.884531 11 C 3.317728 3.883312 3.362677 3.681483 3.278393 12 H 3.152488 3.433880 3.516811 4.087875 3.219862 13 C 2.528414 3.035791 1.563185 2.172554 3.363126 14 H 2.718446 2.844602 2.172555 3.056669 3.682057 15 H 4.153100 4.780556 4.269597 4.409936 3.824502 16 H 3.450531 3.934970 2.170839 2.526176 4.325763 6 7 8 9 10 6 H 0.000000 7 H 3.686059 0.000000 8 H 1.823610 4.196602 0.000000 9 C 3.154020 3.450610 4.153578 0.000000 10 H 3.436020 3.935364 4.781562 1.076454 0.000000 11 C 3.220824 4.325462 3.824287 1.316271 2.073223 12 H 3.490179 4.369579 3.557093 2.091004 3.041066 13 C 3.517671 2.170888 4.269907 1.508115 2.203393 14 H 4.088863 2.526212 4.410379 2.141981 3.050401 15 H 3.558367 5.284736 4.248645 2.092446 2.418539 16 H 4.370225 2.429279 5.284941 2.138890 2.431197 11 12 13 14 15 11 C 0.000000 12 H 1.073781 0.000000 13 C 2.497491 2.749053 0.000000 14 H 2.676485 2.523054 1.084059 0.000000 15 H 1.072969 1.823726 3.480510 3.737441 0.000000 16 H 3.310036 3.686412 1.085041 1.752349 4.196722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8124144 2.9932572 2.0914475 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 224.0956222169 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) = -231.688104865 A.U. after 8 cycles Convg = 0.7646D-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 -0.001053344 -0.000015604 -0.000431953 2 1 0.000063903 0.000077632 0.000019417 3 6 0.000634541 -0.000771889 -0.000594398 4 1 0.000193191 -0.000164521 -0.000031151 5 6 -0.002756402 0.001148977 -0.000182498 6 1 -0.000611435 0.000021898 0.000177504 7 1 0.000104063 -0.000071000 -0.000205304 8 1 -0.000743873 -0.000240229 0.000203984 9 6 0.001033692 0.000064388 0.000382644 10 1 -0.000056633 0.000084162 -0.000023240 11 6 0.002717354 0.001070542 0.000301720 12 1 0.000660707 0.000038076 -0.000253624 13 6 -0.000638143 -0.000786130 0.000600265 14 1 -0.000193266 -0.000164830 0.000030122 15 1 0.000736598 -0.000228485 -0.000197385 16 1 -0.000090951 -0.000062986 0.000203899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756402 RMS 0.000725769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060609 Magnitude of corrector gradient = 0.0056548782 Magnitude of analytic gradient = 0.0050282760 Magnitude of difference = 0.0020353023 Angle between gradients (degrees)= 20.9229 Pt 24 Step number 11 out of a maximum of 50 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 -1.501860 -0.010825 0.281805 2 1 0 -1.935870 0.119586 1.258178 3 6 0 -0.738456 1.169387 -0.264292 4 1 0 -0.721959 1.139974 -1.347770 5 6 0 -1.601950 -1.172409 -0.327937 6 1 0 -1.169136 -1.342392 -1.294815 7 1 0 -1.219240 2.094739 0.034758 8 1 0 -2.118518 -2.003761 0.115055 9 6 0 1.502142 -0.001773 -0.281672 10 1 0 1.936195 0.131565 -1.257635 11 6 0 1.608435 -1.163104 0.327658 12 1 0 1.176089 -1.335967 1.294117 13 6 0 0.731671 1.173830 0.264446 14 1 0 0.715295 1.144315 1.347920 15 1 0 2.130023 -1.991281 -0.115379 16 1 0 1.206982 2.102058 -0.034545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076418 0.000000 3 C 1.507948 2.203134 0.000000 4 H 2.141985 3.050530 1.084003 0.000000 5 C 1.315705 2.072803 2.496734 2.676109 0.000000 6 H 2.090336 3.040235 2.748908 2.522878 1.072882 7 H 2.138763 2.431367 1.084832 1.752212 3.309421 8 H 2.092813 2.418407 3.480997 3.738088 1.074351 9 C 3.056406 3.769057 2.528280 2.717863 3.317818 10 H 3.769665 4.617613 3.036044 2.844433 3.883704 11 C 3.317195 3.882430 3.361371 3.679941 3.276654 12 H 3.154709 3.435726 3.517232 4.088085 3.221073 13 C 2.528314 3.035574 1.562324 2.171043 3.361776 14 H 2.717853 2.843730 2.171002 3.054908 3.680398 15 H 4.155783 4.782667 4.270851 4.411048 3.826663 16 H 3.449953 3.934316 2.169651 2.524080 4.324154 6 7 8 9 10 6 H 0.000000 7 H 3.685667 0.000000 8 H 1.823860 4.196767 0.000000 9 C 3.155859 3.449842 4.156264 0.000000 10 H 3.437589 3.934604 4.783784 1.076422 0.000000 11 C 3.221717 4.323781 3.826497 1.315777 2.072860 12 H 3.493235 4.369592 3.562383 2.090334 3.040206 13 C 3.517916 2.169535 4.271180 1.507950 2.203163 14 H 4.088868 2.523911 4.411444 2.142012 3.050439 15 H 3.563225 5.285420 4.254803 2.092852 2.418428 16 H 4.370177 2.427222 5.285742 2.138760 2.431161 11 12 13 14 15 11 C 0.000000 12 H 1.072776 0.000000 13 C 2.496792 2.748965 0.000000 14 H 2.676344 2.523296 1.084000 0.000000 15 H 1.074343 1.823761 3.481032 3.738270 0.000000 16 H 3.309628 3.685961 1.084860 1.752209 4.196899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8149157 2.9939280 2.0920147 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 224.1332409373 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) = -231.688103972 A.U. after 8 cycles Convg = 0.6333D-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 -0.000647268 0.000577974 0.000054719 2 1 -0.000013916 0.000102563 0.000018794 3 6 0.000520804 -0.000770701 -0.000928240 4 1 0.000049591 -0.000173451 -0.000102528 5 6 -0.004212324 -0.000153959 0.000115545 6 1 -0.000180033 -0.000082190 -0.000241905 7 1 -0.000041803 0.000045426 -0.000186311 8 1 -0.000035692 0.000456196 -0.000117934 9 6 0.000670527 0.000497560 -0.000008786 10 1 -0.000000357 0.000096833 -0.000018485 11 6 0.004242027 -0.000032340 -0.000221086 12 1 0.000142753 -0.000091598 0.000307096 13 6 -0.000504689 -0.000778516 0.000921647 14 1 -0.000045559 -0.000177130 0.000106346 15 1 0.000037511 0.000452689 0.000113411 16 1 0.000018428 0.000030644 0.000187716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242027 RMS 0.000930532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056024 Magnitude of corrector gradient = 0.0054421257 Magnitude of analytic gradient = 0.0064469117 Magnitude of difference = 0.0019236351 Angle between gradients (degrees)= 15.9184 Pt 24 Step number 12 out of a maximum of 50 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 -1.501513 -0.010821 0.282094 2 1 0 -1.935837 0.119747 1.258352 3 6 0 -0.738676 1.169723 -0.264586 4 1 0 -0.723009 1.139950 -1.348142 5 6 0 -1.602653 -1.172678 -0.328161 6 1 0 -1.167197 -1.342731 -1.294651 7 1 0 -1.220282 2.094960 0.034399 8 1 0 -2.115456 -2.004290 0.115590 9 6 0 1.501851 -0.001813 -0.281914 10 1 0 1.936085 0.131661 -1.257809 11 6 0 1.609123 -1.163338 0.327834 12 1 0 1.173850 -1.336373 1.293947 13 6 0 0.731900 1.174141 0.264746 14 1 0 0.716425 1.144298 1.348310 15 1 0 2.126970 -1.991812 -0.115934 16 1 0 1.207835 2.102251 -0.034268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076459 0.000000 3 C 1.508133 2.203403 0.000000 4 H 2.141964 3.050504 1.084078 0.000000 5 C 1.316264 2.073257 2.497467 2.676262 0.000000 6 H 2.090903 3.040965 2.749016 2.522670 1.073612 7 H 2.138868 2.431367 1.085080 1.752354 3.309851 8 H 2.092503 2.418615 3.480577 3.737333 1.073061 9 C 3.055877 3.768937 2.528390 2.718541 3.318284 10 H 3.769441 4.617682 3.036184 2.845275 3.884355 11 C 3.317596 3.883157 3.362483 3.681422 3.278097 12 H 3.152540 3.433905 3.516718 4.087895 3.219783 13 C 2.528353 3.035756 1.562947 2.172403 3.362920 14 H 2.718523 2.844695 2.172418 3.056606 3.681991 15 H 4.153149 4.780558 4.269582 4.410062 3.824410 16 H 3.450468 3.934954 2.170613 2.525955 4.325549 6 7 8 9 10 6 H 0.000000 7 H 3.686042 0.000000 8 H 1.823632 4.196638 0.000000 9 C 3.153968 3.450582 4.153653 0.000000 10 H 3.435920 3.935352 4.781579 1.076451 0.000000 11 C 3.220651 4.325290 3.824230 1.316222 2.073208 12 H 3.490184 4.369482 3.557271 2.090927 3.040985 13 C 3.517518 2.170709 4.269907 1.508154 2.203407 14 H 4.088837 2.526055 4.410528 2.141984 3.050388 15 H 3.558401 5.284732 4.248758 2.092467 2.418564 16 H 4.370039 2.429099 5.284922 2.138892 2.431178 11 12 13 14 15 11 C 0.000000 12 H 1.073675 0.000000 13 C 2.497460 2.749047 0.000000 14 H 2.676465 2.523078 1.084086 0.000000 15 H 1.073063 1.823678 3.480574 3.737490 0.000000 16 H 3.310018 3.686387 1.085040 1.752336 4.196764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8125203 2.9935286 2.0915743 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 224.1009228287 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) = -231.688103514 A.U. after 8 cycles Convg = 0.5653D-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 -0.001003813 0.000061379 -0.000381549 2 1 0.000055828 0.000081960 0.000019497 3 6 0.000522617 -0.000775166 -0.000640398 4 1 0.000194921 -0.000164512 -0.000020398 5 6 -0.002859761 0.001024171 -0.000178822 6 1 -0.000584275 0.000014456 0.000150251 7 1 0.000107413 -0.000077287 -0.000207638 8 1 -0.000694610 -0.000183906 0.000177922 9 6 0.000982166 0.000121793 0.000346018 10 1 -0.000049640 0.000082730 -0.000022115 11 6 0.002838491 0.000980850 0.000250913 12 1 0.000611685 0.000027235 -0.000191267 13 6 -0.000534420 -0.000789548 0.000653671 14 1 -0.000195971 -0.000163527 0.000015415 15 1 0.000693542 -0.000179613 -0.000177015 16 1 -0.000084172 -0.000061016 0.000205513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859761 RMS 0.000726730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042845 Magnitude of corrector gradient = 0.0056189043 Magnitude of analytic gradient = 0.0050349304 Magnitude of difference = 0.0016797605 Angle between gradients (degrees)= 17.0285 Pt 24 Step number 13 out of a maximum of 50 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 -1.501812 -0.010823 0.281839 2 1 0 -1.935871 0.119570 1.258197 3 6 0 -0.738560 1.169425 -0.264309 4 1 0 -0.722080 1.140054 -1.347772 5 6 0 -1.601936 -1.172448 -0.327967 6 1 0 -1.168875 -1.342393 -1.294801 7 1 0 -1.219316 2.094757 0.034833 8 1 0 -2.118109 -2.003864 0.115085 9 6 0 1.502101 -0.001776 -0.281692 10 1 0 1.936227 0.131525 -1.257631 11 6 0 1.608416 -1.163137 0.327673 12 1 0 1.175722 -1.335979 1.294100 13 6 0 0.731777 1.173871 0.264463 14 1 0 0.715402 1.144406 1.347917 15 1 0 2.129640 -1.991383 -0.115416 16 1 0 1.207100 2.102078 -0.034609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076422 0.000000 3 C 1.507918 2.203128 0.000000 4 H 2.141993 3.050533 1.083986 0.000000 5 C 1.315774 2.072858 2.496765 2.676157 0.000000 6 H 2.090388 3.040299 2.748875 2.522891 1.072936 7 H 2.138757 2.431344 1.084828 1.752226 3.309479 8 H 2.092808 2.418448 3.480928 3.738057 1.074236 9 C 3.056328 3.769036 2.528354 2.717956 3.317779 10 H 3.769661 4.617648 3.036183 2.844618 3.883712 11 C 3.317144 3.882420 3.361485 3.680083 3.276631 12 H 3.154346 3.435393 3.517124 4.088017 3.220750 13 C 2.528383 3.035688 1.562533 2.171208 3.361904 14 H 2.717924 2.843868 2.171153 3.055014 3.680550 15 H 4.155463 4.782396 4.270766 4.410998 3.826289 16 H 3.450028 3.934457 2.169838 2.524207 4.324264 6 7 8 9 10 6 H 0.000000 7 H 3.685712 0.000000 8 H 1.823833 4.196781 0.000000 9 C 3.155591 3.449891 4.155925 0.000000 10 H 3.437364 3.934742 4.783500 1.076426 0.000000 11 C 3.221474 4.323852 3.826095 1.315822 2.072872 12 H 3.492790 4.369429 3.561667 2.090392 3.040274 13 C 3.517864 2.169683 4.271085 1.507922 2.203169 14 H 4.088841 2.523983 4.411378 2.142020 3.050446 15 H 3.562630 5.285321 4.254017 2.092842 2.418430 16 H 4.370094 2.427421 5.285658 2.138755 2.431149 11 12 13 14 15 11 C 0.000000 12 H 1.072884 0.000000 13 C 2.496818 2.748925 0.000000 14 H 2.676401 2.523311 1.083978 0.000000 15 H 1.074241 1.823800 3.480971 3.738259 0.000000 16 H 3.309672 3.686012 1.084870 1.752222 4.196907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8146174 2.9939959 2.0920069 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 224.1303607608 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) = -231.688102686 A.U. after 8 cycles Convg = 0.4926D-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 -0.000694978 0.000500401 0.000006317 2 1 -0.000006199 0.000100153 0.000018373 3 6 0.000606524 -0.000762240 -0.000879385 4 1 0.000052895 -0.000175486 -0.000109452 5 6 -0.004091280 -0.000030180 0.000107550 6 1 -0.000213906 -0.000074935 -0.000214098 7 1 -0.000041087 0.000046644 -0.000187858 8 1 -0.000094837 0.000400795 -0.000091244 9 6 0.000718100 0.000444339 0.000022981 10 1 -0.000006905 0.000099819 -0.000018958 11 6 0.004105070 0.000052539 -0.000164194 12 1 0.000197271 -0.000080945 0.000244869 13 6 -0.000582943 -0.000769772 0.000866239 14 1 -0.000047930 -0.000180352 0.000116915 15 1 0.000090888 0.000404326 0.000092092 16 1 0.000009318 0.000024893 0.000189854 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105070 RMS 0.000904110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038739 Magnitude of corrector gradient = 0.0054386980 Magnitude of analytic gradient = 0.0062638597 Magnitude of difference = 0.0015767324 Angle between gradients (degrees)= 13.2184 Pt 24 Step number 14 out of a maximum of 50 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 -1.501528 -0.010837 0.282073 2 1 0 -1.935851 0.119687 1.258332 3 6 0 -0.738618 1.169722 -0.264524 4 1 0 -0.723005 1.140028 -1.348091 5 6 0 -1.602509 -1.172661 -0.328143 6 1 0 -1.167170 -1.342686 -1.294638 7 1 0 -1.220221 2.094948 0.034517 8 1 0 -2.115542 -2.004304 0.115531 9 6 0 1.501860 -0.001825 -0.281904 10 1 0 1.936076 0.131620 -1.257808 11 6 0 1.608983 -1.163329 0.327828 12 1 0 1.173911 -1.336322 1.293939 13 6 0 0.731842 1.174138 0.264684 14 1 0 0.716431 1.144369 1.348265 15 1 0 2.127033 -1.991832 -0.115872 16 1 0 1.207743 2.102238 -0.034393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076455 0.000000 3 C 1.508151 2.203413 0.000000 4 H 2.141967 3.050497 1.084087 0.000000 5 C 1.316205 2.073206 2.497422 2.676257 0.000000 6 H 2.090845 3.040898 2.748998 2.522699 1.073565 7 H 2.138866 2.431358 1.085084 1.752342 3.309824 8 H 2.092524 2.418599 3.480633 3.737402 1.073163 9 C 3.055895 3.768945 2.528353 2.718567 3.318147 10 H 3.769437 4.617675 3.036159 2.845303 3.884200 11 C 3.317471 3.883017 3.362327 3.681348 3.277814 12 H 3.152580 3.433926 3.516651 4.087899 3.219696 13 C 2.528322 3.035752 1.562797 2.172277 3.362753 14 H 2.718568 2.844761 2.172303 3.056523 3.681909 15 H 4.153210 4.780583 4.269599 4.410173 3.824341 16 H 3.450419 3.934949 2.170453 2.525755 4.325363 6 7 8 9 10 6 H 0.000000 7 H 3.686027 0.000000 8 H 1.823657 4.196669 0.000000 9 C 3.153928 3.450550 4.153730 0.000000 10 H 3.435851 3.935349 4.781615 1.076448 0.000000 11 C 3.220496 4.325135 3.824186 1.316184 2.073192 12 H 3.490191 4.369396 3.557436 2.090864 3.040915 13 C 3.517405 2.170580 4.269934 1.508169 2.203408 14 H 4.088806 2.525897 4.410651 2.141986 3.050378 15 H 3.558462 5.284741 4.248899 2.092496 2.418581 16 H 4.369890 2.428952 5.284921 2.138889 2.431162 11 12 13 14 15 11 C 0.000000 12 H 1.073585 0.000000 13 C 2.497422 2.749036 0.000000 14 H 2.676454 2.523106 1.084099 0.000000 15 H 1.073155 1.823651 3.480625 3.737545 0.000000 16 H 3.310004 3.686367 1.085034 1.752325 4.196802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8126148 2.9937646 2.0916841 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 224.1053740625 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) = -231.688102090 A.U. after 8 cycles Convg = 0.4694D-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 -0.000964745 0.000124425 -0.000337168 2 1 0.000049003 0.000085677 0.000019503 3 6 0.000458371 -0.000775380 -0.000673625 4 1 0.000191545 -0.000165230 -0.000017348 5 6 -0.002958473 0.000911651 -0.000172402 6 1 -0.000558656 0.000007458 0.000125426 7 1 0.000106375 -0.000078617 -0.000208714 8 1 -0.000646293 -0.000131166 0.000153346 9 6 0.000944575 0.000161138 0.000316796 10 1 -0.000044106 0.000082220 -0.000021448 11 6 0.002949535 0.000903498 0.000203530 12 1 0.000569321 0.000017274 -0.000138936 13 6 -0.000476346 -0.000790453 0.000692327 14 1 -0.000193248 -0.000163312 0.000009295 15 1 0.000649849 -0.000132398 -0.000156652 16 1 -0.000076706 -0.000056787 0.000206071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958473 RMS 0.000731724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029884 Magnitude of corrector gradient = 0.0055909108 Magnitude of analytic gradient = 0.0050695330 Magnitude of difference = 0.0013818876 Angle between gradients (degrees)= 13.8063 Pt 24 Step number 15 out of a maximum of 50 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 -1.501766 -0.010824 0.281870 2 1 0 -1.935869 0.119555 1.258214 3 6 0 -0.738625 1.169464 -0.264318 4 1 0 -0.722199 1.140122 -1.347776 5 6 0 -1.601916 -1.172483 -0.327992 6 1 0 -1.168626 -1.342400 -1.294782 7 1 0 -1.219385 2.094775 0.034896 8 1 0 -2.117738 -2.003956 0.115112 9 6 0 1.502063 -0.001783 -0.281711 10 1 0 1.936247 0.131494 -1.257631 11 6 0 1.608390 -1.163165 0.327684 12 1 0 1.175394 -1.335994 1.294076 13 6 0 0.731843 1.173911 0.264471 14 1 0 0.715511 1.144480 1.347917 15 1 0 2.129285 -1.991472 -0.115448 16 1 0 1.207195 2.102096 -0.034666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076426 0.000000 3 C 1.507908 2.203135 0.000000 4 H 2.141997 3.050531 1.083980 0.000000 5 C 1.315831 2.072905 2.496806 2.676192 0.000000 6 H 2.090432 3.040356 2.748857 2.522899 1.072985 7 H 2.138758 2.431327 1.084832 1.752238 3.309531 8 H 2.092798 2.418483 3.480878 3.738020 1.074132 9 C 3.056255 3.769014 2.528399 2.718047 3.317735 10 H 3.769648 4.617673 3.036279 2.844783 3.883707 11 C 3.317086 3.882400 3.361563 3.680210 3.276593 12 H 3.154017 3.435094 3.517013 4.087957 3.220449 13 C 2.528420 3.035766 1.562662 2.171341 3.361994 14 H 2.717996 2.844000 2.171276 3.055126 3.680687 15 H 4.155160 4.782140 4.270666 4.410949 3.825935 16 H 3.450087 3.934573 2.169968 2.524324 4.324351 6 7 8 9 10 6 H 0.000000 7 H 3.685755 0.000000 8 H 1.823807 4.196793 0.000000 9 C 3.155336 3.449938 4.155613 0.000000 10 H 3.437146 3.934859 4.783237 1.076428 0.000000 11 C 3.221233 4.323912 3.825721 1.315856 2.072886 12 H 3.492372 4.369289 3.561018 2.090440 3.040333 13 C 3.517794 2.169789 4.270978 1.507916 2.203184 14 H 4.088815 2.524066 4.411322 2.142025 3.050446 15 H 3.562069 5.285226 4.253294 2.092824 2.418435 16 H 4.370008 2.427588 5.285572 2.138757 2.431138 11 12 13 14 15 11 C 0.000000 12 H 1.072972 0.000000 13 C 2.496849 2.748899 0.000000 14 H 2.676441 2.523320 1.083969 0.000000 15 H 1.074146 1.823819 3.480924 3.738234 0.000000 16 H 3.309711 3.686059 1.084883 1.752232 4.196912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8143433 2.9940925 2.0920147 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 224.1283447622 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) = -231.688101284 A.U. after 8 cycles Convg = 0.4379D-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 -0.000732401 0.000438974 -0.000035561 2 1 0.000000065 0.000097976 0.000018209 3 6 0.000651721 -0.000758627 -0.000844879 4 1 0.000059646 -0.000176261 -0.000109922 5 6 -0.003983396 0.000077891 0.000097904 6 1 -0.000244148 -0.000068170 -0.000189061 7 1 -0.000037187 0.000044377 -0.000189529 8 1 -0.000148515 0.000350519 -0.000067107 9 6 0.000752808 0.000407848 0.000049124 10 1 -0.000011878 0.000101319 -0.000019259 11 6 0.003986814 0.000125692 -0.000115678 12 1 0.000242295 -0.000071404 0.000194916 13 6 -0.000622912 -0.000765382 0.000827225 14 1 -0.000054079 -0.000181925 0.000120063 15 1 0.000140601 0.000358879 0.000071633 16 1 0.000000567 0.000018294 0.000191925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986814 RMS 0.000882046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026476 Magnitude of corrector gradient = 0.0054405634 Magnitude of analytic gradient = 0.0061109917 Magnitude of difference = 0.0012888140 Angle between gradients (degrees)= 10.9542 Pt 24 Step number 16 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 7.51161 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 16 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507538 -0.008651 0.280897 2 1 0 -1.933280 0.128328 1.260238 3 6 0 -0.735395 1.164370 -0.270803 4 1 0 -0.712615 1.124609 -1.354324 5 6 0 -1.629546 -1.169387 -0.328473 6 1 0 -1.202044 -1.346024 -1.297619 7 1 0 -1.218366 2.093493 0.015811 8 1 0 -2.149241 -1.993967 0.119788 9 6 0 1.507830 0.000324 -0.280800 10 1 0 1.932904 0.140210 -1.260001 11 6 0 1.636074 -1.159891 0.328201 12 1 0 1.209200 -1.339432 1.297093 13 6 0 0.728663 1.168671 0.270998 14 1 0 0.706357 1.128729 1.354575 15 1 0 2.160522 -1.981335 -0.120139 16 1 0 1.205517 2.100699 -0.015756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076628 0.000000 3 C 1.508826 2.202816 0.000000 4 H 2.142459 3.052627 1.084489 0.000000 5 C 1.316634 2.073721 2.499851 2.674986 0.000000 6 H 2.091317 3.041554 2.752125 2.519283 1.073872 7 H 2.138434 2.433428 1.085669 1.752652 3.306658 8 H 2.092658 2.418967 3.482329 3.736632 1.072825 9 C 3.067251 3.772588 2.527284 2.710507 3.348676 10 H 3.772687 4.615097 3.024441 2.824307 3.908176 11 C 3.348116 3.907491 3.374146 3.683228 3.331003 12 H 3.191284 3.468553 3.536775 4.098156 3.275646 13 C 2.527207 3.024375 1.561100 2.172762 3.374467 14 H 2.710673 2.824426 2.172965 3.058044 3.683806 15 H 4.184133 4.807840 4.278376 4.407382 3.881659 16 H 3.449351 3.920517 2.170000 2.534510 4.339220 6 7 8 9 10 6 H 0.000000 7 H 3.681798 0.000000 8 H 1.823747 4.193408 0.000000 9 C 3.192177 3.449852 4.184715 0.000000 10 H 3.469612 3.920908 4.808580 1.076611 0.000000 11 C 3.276103 4.339346 3.881717 1.316597 2.073827 12 H 3.542128 4.395422 3.618506 2.091380 3.041680 13 C 3.537213 2.170562 4.278723 1.508846 2.202700 14 H 4.098845 2.535275 4.407989 2.142454 3.052474 15 H 3.618968 5.295242 4.316454 2.092556 2.419100 16 H 4.395386 2.424099 5.295192 2.138508 2.433260 11 12 13 14 15 11 C 0.000000 12 H 1.073875 0.000000 13 C 2.499773 2.752157 0.000000 14 H 2.674995 2.519518 1.084542 0.000000 15 H 1.072765 1.823622 3.482204 3.736559 0.000000 16 H 3.306831 3.682131 1.085493 1.752625 4.193558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8375133 2.9423299 2.0726696 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 223.7003757379 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) = -231.688623272 A.U. after 10 cycles Convg = 0.3342D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000911021 -0.000236621 -0.000650630 2 1 0.000081794 0.000008586 -0.000053983 3 6 -0.000430738 -0.000757257 -0.000609212 4 1 0.000326680 -0.000125113 0.000261246 5 6 -0.001924223 0.001560028 0.000014783 6 1 -0.000655586 0.000083319 0.000191756 7 1 0.000321480 -0.000340959 -0.000231501 8 1 -0.000811671 -0.000253672 0.000220113 9 6 0.000829192 -0.000152687 0.000626493 10 1 -0.000052682 -0.000018251 0.000053045 11 6 0.001924826 0.001541229 0.000006619 12 1 0.000654393 0.000110116 -0.000193646 13 6 0.000353415 -0.000760375 0.000683905 14 1 -0.000344468 -0.000112414 -0.000301014 15 1 0.000839574 -0.000284259 -0.000242948 16 1 -0.000200965 -0.000261672 0.000224975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924826 RMS 0.000651264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 50 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 -1.508153 -0.008665 0.280340 2 1 0 -1.933756 0.127648 1.259654 3 6 0 -0.736167 1.163459 -0.270418 4 1 0 -0.709928 1.124509 -1.353203 5 6 0 -1.628081 -1.168676 -0.328093 6 1 0 -1.205694 -1.344942 -1.298268 7 1 0 -1.215903 2.092787 0.016739 8 1 0 -2.154198 -1.992499 0.118803 9 6 0 1.508371 0.000391 -0.280197 10 1 0 1.934107 0.139426 -1.259072 11 6 0 1.634575 -1.159194 0.327769 12 1 0 1.212514 -1.338214 1.297659 13 6 0 0.729414 1.167892 0.270582 14 1 0 0.703168 1.128761 1.353302 15 1 0 2.165795 -1.979818 -0.119155 16 1 0 1.204157 2.100088 -0.016328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076464 0.000000 3 C 1.507704 2.201874 0.000000 4 H 2.142360 3.052623 1.083802 0.000000 5 C 1.315370 2.072397 2.497538 2.674426 0.000000 6 H 2.090244 3.039993 2.751183 2.519323 1.072717 7 H 2.137988 2.433500 1.084553 1.752231 3.305441 8 H 2.092622 2.417676 3.481721 3.737440 1.074802 9 C 3.068176 3.773007 2.527999 2.708475 3.347588 10 H 3.773708 4.615678 3.025962 2.823149 3.907306 11 C 3.347045 3.906067 3.372383 3.679357 3.327938 12 H 3.194474 3.471197 3.537597 4.097299 3.277315 13 C 2.528060 3.025367 1.562251 2.170314 3.372795 14 H 2.708307 2.822122 2.170105 3.053199 3.679678 15 H 4.188429 4.811325 4.280708 4.407891 3.885242 16 H 3.448402 3.919840 2.169491 2.530358 4.336310 6 7 8 9 10 6 H 0.000000 7 H 3.680669 0.000000 8 H 1.824029 4.192896 0.000000 9 C 3.195706 3.447892 4.188702 0.000000 10 H 3.473217 3.919933 4.812264 1.076466 0.000000 11 C 3.278053 4.335590 3.884954 1.315366 2.072245 12 H 3.547762 4.394284 3.626643 2.090221 3.039900 13 C 3.538399 2.168899 4.280926 1.507711 2.202016 14 H 4.098021 2.529541 4.408037 2.142402 3.052620 15 H 3.627715 5.295324 4.326561 2.092694 2.417495 16 H 4.395336 2.420296 5.295855 2.137967 2.433400 11 12 13 14 15 11 C 0.000000 12 H 1.072786 0.000000 13 C 2.497583 2.751153 0.000000 14 H 2.674691 2.519622 1.083744 0.000000 15 H 1.074876 1.824216 3.481834 3.737735 0.000000 16 H 3.305538 3.680836 1.084752 1.752241 4.192965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8438612 2.9427444 2.0735978 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 223.7753383006 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) = -231.688621127 A.U. after 9 cycles Convg = 0.4830D-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 -0.000427275 0.000801903 0.000226440 2 1 -0.000019746 0.000087474 0.000028070 3 6 0.001032016 -0.000759497 -0.000792814 4 1 -0.000154296 -0.000162004 -0.000256367 5 6 -0.004273483 -0.000711075 0.000202036 6 1 0.000031635 -0.000087782 -0.000406350 7 1 -0.000236868 0.000212735 -0.000142249 8 1 0.000275007 0.000662263 -0.000229814 9 6 0.000480501 0.000775074 -0.000223027 10 1 -0.000006222 0.000114673 -0.000034856 11 6 0.004267361 -0.000723277 -0.000148644 12 1 -0.000004980 -0.000101020 0.000357180 13 6 -0.000931543 -0.000746228 0.000708505 14 1 0.000171764 -0.000179091 0.000301530 15 1 -0.000311933 0.000700992 0.000257557 16 1 0.000108063 0.000114862 0.000152800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273483 RMS 0.000973771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000189123 Magnitude of corrector gradient = 0.0047673531 Magnitude of analytic gradient = 0.0067464821 Magnitude of difference = 0.0035572543 Angle between gradients (degrees)= 30.2115 Pt 25 Step number 2 out of a maximum of 50 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 -1.507300 -0.008654 0.281021 2 1 0 -1.932916 0.127994 1.260338 3 6 0 -0.735387 1.164171 -0.270674 4 1 0 -0.712633 1.124258 -1.354070 5 6 0 -1.629364 -1.169187 -0.328439 6 1 0 -1.202347 -1.345458 -1.297870 7 1 0 -1.218115 2.093264 0.015766 8 1 0 -2.149153 -1.993514 0.119695 9 6 0 1.507574 0.000342 -0.280944 10 1 0 1.932527 0.139890 -1.260131 11 6 0 1.635917 -1.159724 0.328200 12 1 0 1.209672 -1.338829 1.297338 13 6 0 0.728661 1.168483 0.270864 14 1 0 0.706389 1.128388 1.354321 15 1 0 2.160399 -1.980913 -0.120032 16 1 0 1.205229 2.100458 -0.015752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076514 0.000000 3 C 1.508554 2.202666 0.000000 4 H 2.142081 3.052338 1.084370 0.000000 5 C 1.316502 2.073411 2.499418 2.674361 0.000000 6 H 2.091158 3.041254 2.751622 2.518427 1.073878 7 H 2.138234 2.433554 1.085489 1.752408 3.306234 8 H 2.092289 2.418393 3.481680 3.735783 1.072623 9 C 3.066814 3.772111 2.526951 2.710001 3.348199 10 H 3.772218 4.614603 3.024227 2.823948 3.907532 11 C 3.347686 3.906875 3.373756 3.682703 3.330665 12 H 3.191269 3.468256 3.536514 4.097807 3.275982 13 C 2.526910 3.024181 1.560999 2.172486 3.374040 14 H 2.710212 2.824102 2.172696 3.057617 3.683242 15 H 4.183618 4.807093 4.277829 4.406728 3.881319 16 H 3.448802 3.920073 2.169703 2.534217 4.338579 6 7 8 9 10 6 H 0.000000 7 H 3.681127 0.000000 8 H 1.823708 4.192778 0.000000 9 C 3.192019 3.449310 4.184211 0.000000 10 H 3.469167 3.920476 4.807853 1.076507 0.000000 11 C 3.276331 4.338784 3.881422 1.316542 2.073590 12 H 3.543019 4.394979 3.618999 2.091196 3.041346 13 C 3.536894 2.170307 4.278188 1.508560 2.202554 14 H 4.098451 2.535041 4.407345 2.142073 3.052197 15 H 3.619276 5.294498 4.316232 2.092234 2.418586 16 H 4.394836 2.423560 5.294415 2.138277 2.433366 11 12 13 14 15 11 C 0.000000 12 H 1.073775 0.000000 13 C 2.499391 2.751661 0.000000 14 H 2.674398 2.518671 1.084427 0.000000 15 H 1.072541 1.823484 3.481576 3.735721 0.000000 16 H 3.306446 3.681429 1.085285 1.752387 4.192948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8389385 2.9429159 2.0732342 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 223.7279939868 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) = -231.688622989 A.U. after 9 cycles Convg = 0.4109D-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 -0.000936453 -0.000206065 -0.000601779 2 1 0.000062478 0.000043320 0.000028967 3 6 -0.000355867 -0.000742188 -0.000635307 4 1 0.000320550 -0.000118791 0.000169003 5 6 -0.001934572 0.001540674 -0.000140185 6 1 -0.000641940 0.000055058 0.000206531 7 1 0.000252626 -0.000239691 -0.000191832 8 1 -0.000860147 -0.000394587 0.000268404 9 6 0.000878158 -0.000214018 0.000618847 10 1 -0.000040957 0.000012345 -0.000025407 11 6 0.001948641 0.001636694 0.000053890 12 1 0.000604845 0.000068484 -0.000139986 13 6 0.000262809 -0.000759866 0.000716369 14 1 -0.000337505 -0.000103925 -0.000212187 15 1 0.000899429 -0.000434475 -0.000299576 16 1 -0.000122094 -0.000142967 0.000184248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948641 RMS 0.000658148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000150785 Magnitude of corrector gradient = 0.0049714576 Magnitude of analytic gradient = 0.0045597800 Magnitude of difference = 0.0032061426 Angle between gradients (degrees)= 39.0125 Pt 25 Step number 3 out of a maximum of 50 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 -1.507948 -0.008670 0.280426 2 1 0 -1.933298 0.127585 1.259887 3 6 0 -0.736159 1.163494 -0.270413 4 1 0 -0.710318 1.124492 -1.353218 5 6 0 -1.628117 -1.168681 -0.328135 6 1 0 -1.205559 -1.344834 -1.298405 7 1 0 -1.216282 2.092740 0.016655 8 1 0 -2.153760 -1.992545 0.118908 9 6 0 1.508200 0.000354 -0.280255 10 1 0 1.933653 0.139314 -1.259292 11 6 0 1.634580 -1.159186 0.327780 12 1 0 1.212224 -1.338147 1.297774 13 6 0 0.729420 1.167913 0.270580 14 1 0 0.703583 1.128742 1.353320 15 1 0 2.165342 -1.979862 -0.119287 16 1 0 1.204563 2.100034 -0.016238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076490 0.000000 3 C 1.507664 2.201833 0.000000 4 H 2.142210 3.052510 1.083815 0.000000 5 C 1.315452 2.072500 2.497591 2.674283 0.000000 6 H 2.090330 3.040144 2.751147 2.519094 1.072851 7 H 2.137889 2.433428 1.084631 1.752158 3.305353 8 H 2.092587 2.417724 3.481630 3.737191 1.074662 9 C 3.067832 3.772550 2.527873 2.708645 3.347450 10 H 3.773227 4.615161 3.025677 2.823115 3.906931 11 C 3.346851 3.905683 3.372400 3.679604 3.327989 12 H 3.194031 3.470463 3.537458 4.097378 3.277169 13 C 2.527896 3.025075 1.562246 2.170587 3.372849 14 H 2.708445 2.822089 2.170386 3.053602 3.679982 15 H 4.187890 4.810645 4.280448 4.407836 3.884838 16 H 3.448530 3.919850 2.169819 2.531001 4.336572 6 7 8 9 10 6 H 0.000000 7 H 3.680545 0.000000 8 H 1.824114 4.192717 0.000000 9 C 3.195410 3.448048 4.188189 0.000000 10 H 3.472589 3.919949 4.811569 1.076491 0.000000 11 C 3.278008 4.335809 3.884538 1.315375 2.072280 12 H 3.547656 4.394302 3.625990 2.090302 3.040055 13 C 3.538326 2.169225 4.280680 1.507684 2.201976 14 H 4.098176 2.530187 4.408017 2.142250 3.052504 15 H 3.627196 5.295276 4.325683 2.092607 2.417478 16 H 4.395424 2.421079 5.295829 2.137886 2.433348 11 12 13 14 15 11 C 0.000000 12 H 1.072986 0.000000 13 C 2.497594 2.751102 0.000000 14 H 2.674529 2.519393 1.083757 0.000000 15 H 1.074750 1.824362 3.481718 3.737477 0.000000 16 H 3.305417 3.680730 1.084839 1.752164 4.192764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8436778 2.9429873 2.0737386 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 223.7765218999 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) = -231.688621785 A.U. after 9 cycles Convg = 0.4204D-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 -0.000487921 0.000691878 0.000205391 2 1 -0.000015235 0.000077645 0.000011733 3 6 0.000970578 -0.000705192 -0.000774448 4 1 -0.000101076 -0.000162504 -0.000246326 5 6 -0.004110383 -0.000554934 0.000156876 6 1 -0.000034819 -0.000078498 -0.000326950 7 1 -0.000176623 0.000182070 -0.000134668 8 1 0.000207324 0.000590472 -0.000206045 9 6 0.000516579 0.000751106 -0.000252040 10 1 -0.000004147 0.000109464 -0.000016855 11 6 0.004096456 -0.000667463 -0.000019266 12 1 0.000086052 -0.000083237 0.000235650 13 6 -0.000860277 -0.000683844 0.000690656 14 1 0.000116666 -0.000180011 0.000291340 15 1 -0.000249992 0.000634648 0.000239289 16 1 0.000046818 0.000078398 0.000145664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110383 RMS 0.000927941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000149454 Magnitude of corrector gradient = 0.0047594349 Magnitude of analytic gradient = 0.0064289668 Magnitude of difference = 0.0031584629 Angle between gradients (degrees)= 28.0505 Pt 25 Step number 4 out of a maximum of 50 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 -1.507311 -0.008683 0.280969 2 1 0 -1.932880 0.127815 1.260326 3 6 0 -0.735407 1.164123 -0.270605 4 1 0 -0.712450 1.124382 -1.353935 5 6 0 -1.629205 -1.169123 -0.328436 6 1 0 -1.202580 -1.345283 -1.298000 7 1 0 -1.217873 2.093170 0.016017 8 1 0 -2.149299 -1.993492 0.119573 9 6 0 1.507562 0.000336 -0.280911 10 1 0 1.932518 0.139737 -1.260120 11 6 0 1.635773 -1.159683 0.328217 12 1 0 1.209974 -1.338643 1.297469 13 6 0 0.728679 1.168449 0.270795 14 1 0 0.706179 1.128512 1.354183 15 1 0 2.160549 -1.980907 -0.119904 16 1 0 1.205010 2.100374 -0.015988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076513 0.000000 3 C 1.508491 2.202640 0.000000 4 H 2.142091 3.052369 1.084302 0.000000 5 C 1.316379 2.073266 2.499251 2.674370 0.000000 6 H 2.091053 3.041116 2.751528 2.518452 1.073822 7 H 2.138168 2.433548 1.085381 1.752361 3.306115 8 H 2.092286 2.418284 3.481646 3.735893 1.072751 9 C 3.066798 3.772042 2.526938 2.709855 3.348014 10 H 3.772189 4.614552 3.024290 2.823859 3.907303 11 C 3.347538 3.906630 3.373597 3.682491 3.330370 12 H 3.191505 3.468344 3.536552 4.097822 3.276163 13 C 2.526934 3.024232 1.560987 2.172220 3.373861 14 H 2.710081 2.823975 2.172412 3.057193 3.682981 15 H 4.183726 4.807068 4.277907 4.406787 3.881329 16 H 3.448623 3.919990 2.169474 2.533637 4.338204 6 7 8 9 10 6 H 0.000000 7 H 3.681009 0.000000 8 H 1.823722 4.192741 0.000000 9 C 3.192182 3.449074 4.184300 0.000000 10 H 3.469230 3.920381 4.807852 1.076508 0.000000 11 C 3.276473 4.338411 3.881435 1.316479 2.073490 12 H 3.543575 4.394758 3.619528 2.091102 3.041206 13 C 3.536909 2.170042 4.278258 1.508485 2.202539 14 H 4.098426 2.534409 4.407371 2.142085 3.052239 15 H 3.619747 5.294366 4.316514 2.092280 2.418516 16 H 4.394610 2.423105 5.294290 2.138197 2.433358 11 12 13 14 15 11 C 0.000000 12 H 1.073677 0.000000 13 C 2.499263 2.751584 0.000000 14 H 2.674432 2.518706 1.084357 0.000000 15 H 1.072665 1.823470 3.481571 3.735854 0.000000 16 H 3.306359 3.681309 1.085183 1.752346 4.192936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8393162 2.9431228 2.0733800 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 223.7361326133 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) = -231.688623359 A.U. after 9 cycles Convg = 0.3818D-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 -0.000898155 -0.000101325 -0.000508304 2 1 0.000060155 0.000055761 0.000029453 3 6 -0.000291872 -0.000763905 -0.000641357 4 1 0.000281833 -0.000123354 0.000118650 5 6 -0.002084423 0.001345282 -0.000178813 6 1 -0.000600124 0.000043023 0.000180704 7 1 0.000199489 -0.000181375 -0.000187622 8 1 -0.000793409 -0.000330480 0.000241231 9 6 0.000864829 -0.000183776 0.000565463 10 1 -0.000045313 0.000023610 -0.000025667 11 6 0.002099927 0.001519814 0.000028863 12 1 0.000548524 0.000050299 -0.000086950 13 6 0.000196061 -0.000786833 0.000718396 14 1 -0.000296153 -0.000109075 -0.000160217 15 1 0.000834853 -0.000370916 -0.000273963 16 1 -0.000076222 -0.000086749 0.000180134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099927 RMS 0.000647883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110422 Magnitude of corrector gradient = 0.0049093949 Magnitude of analytic gradient = 0.0044886647 Magnitude of difference = 0.0027571047 Angle between gradients (degrees)= 33.7428 Pt 25 Step number 5 out of a maximum of 50 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 -1.507844 -0.008679 0.280503 2 1 0 -1.933119 0.127530 1.260009 3 6 0 -0.736140 1.163572 -0.270424 4 1 0 -0.710668 1.124538 -1.353291 5 6 0 -1.628210 -1.168728 -0.328206 6 1 0 -1.205260 -1.344785 -1.298442 7 1 0 -1.216540 2.092792 0.016641 8 1 0 -2.153129 -1.992724 0.118969 9 6 0 1.508128 0.000323 -0.280312 10 1 0 1.933458 0.139243 -1.259414 11 6 0 1.634650 -1.159219 0.327834 12 1 0 1.211864 -1.338115 1.297798 13 6 0 0.729406 1.167977 0.270591 14 1 0 0.703964 1.128788 1.353400 15 1 0 2.164683 -1.980040 -0.119356 16 1 0 1.204768 2.100073 -0.016246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076496 0.000000 3 C 1.507720 2.201901 0.000000 4 H 2.142185 3.052499 1.083870 0.000000 5 C 1.315571 2.072603 2.497749 2.674276 0.000000 6 H 2.090407 3.040257 2.751136 2.518965 1.072958 7 H 2.137911 2.433455 1.084730 1.752180 3.305436 8 H 2.092587 2.417821 3.481622 3.737053 1.074465 9 C 3.067683 3.772393 2.527842 2.708911 3.347475 10 H 3.773034 4.614981 3.025575 2.823299 3.906842 11 C 3.346827 3.905592 3.372523 3.679979 3.328172 12 H 3.193603 3.469937 3.537298 4.097446 3.276980 13 C 2.527827 3.024982 1.562224 2.170874 3.372996 14 H 2.708696 2.822312 2.170694 3.054076 3.680409 15 H 4.187315 4.810040 4.280174 4.407793 3.884312 16 H 3.448647 3.919960 2.169969 2.531453 4.336836 6 7 8 9 10 6 H 0.000000 7 H 3.680558 0.000000 8 H 1.824098 4.192745 0.000000 9 C 3.195055 3.448249 4.187656 0.000000 10 H 3.472091 3.920096 4.810968 1.076497 0.000000 11 C 3.277850 4.336093 3.884022 1.315442 2.072353 12 H 3.547252 4.394272 3.625097 2.090363 3.040167 13 C 3.538188 2.169443 4.280424 1.507752 2.202033 14 H 4.098288 2.530724 4.408020 2.142225 3.052483 15 H 3.626336 5.295198 4.324403 2.092560 2.417552 16 H 4.395374 2.421542 5.295729 2.137922 2.433374 11 12 13 14 15 11 C 0.000000 12 H 1.073117 0.000000 13 C 2.497715 2.751075 0.000000 14 H 2.674498 2.519258 1.083817 0.000000 15 H 1.074552 1.824351 3.481679 3.737315 0.000000 16 H 3.305476 3.680747 1.084919 1.752179 4.192778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8431651 2.9430534 2.0737297 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 223.7718051901 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) = -231.688622925 A.U. after 9 cycles Convg = 0.3479D-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 -0.000542699 0.000571714 0.000125405 2 1 -0.000006723 0.000074655 0.000010546 3 6 0.000876809 -0.000684809 -0.000750171 4 1 -0.000054131 -0.000160848 -0.000203428 5 6 -0.003884867 -0.000332694 0.000136435 6 1 -0.000099651 -0.000067888 -0.000270756 7 1 -0.000124103 0.000133175 -0.000140060 8 1 0.000099919 0.000499086 -0.000163453 9 6 0.000545939 0.000698702 -0.000208545 10 1 -0.000006644 0.000105859 -0.000014546 11 6 0.003873834 -0.000512176 0.000048034 12 1 0.000158328 -0.000067659 0.000165044 13 6 -0.000770047 -0.000660775 0.000673493 14 1 0.000067317 -0.000177049 0.000245365 15 1 -0.000142032 0.000542302 0.000196374 16 1 0.000008751 0.000038403 0.000150262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884867 RMS 0.000869470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099691 Magnitude of corrector gradient = 0.0047308309 Magnitude of analytic gradient = 0.0060238642 Magnitude of difference = 0.0025925665 Angle between gradients (degrees)= 24.2996 Pt 25 Step number 6 out of a maximum of 50 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 -1.507361 -0.008706 0.280916 2 1 0 -1.932877 0.127693 1.260308 3 6 0 -0.735457 1.164076 -0.270544 4 1 0 -0.712294 1.124517 -1.353821 5 6 0 -1.629056 -1.169071 -0.328424 6 1 0 -1.202780 -1.345165 -1.298076 7 1 0 -1.217675 2.093104 0.016246 8 1 0 -2.149547 -1.993481 0.119478 9 6 0 1.507590 0.000333 -0.280872 10 1 0 1.932549 0.139627 -1.260093 11 6 0 1.635637 -1.159646 0.328215 12 1 0 1.210186 -1.338520 1.297547 13 6 0 0.728726 1.168416 0.270733 14 1 0 0.705998 1.128650 1.354063 15 1 0 2.160820 -1.980904 -0.119804 16 1 0 1.204875 2.100323 -0.016191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076512 0.000000 3 C 1.508430 2.202592 0.000000 4 H 2.142122 3.052401 1.084246 0.000000 5 C 1.316265 2.073156 2.499089 2.674404 0.000000 6 H 2.090959 3.041000 2.751455 2.518534 1.073753 7 H 2.138124 2.433525 1.085300 1.752328 3.306027 8 H 2.092319 2.418227 3.481657 3.736069 1.072930 9 C 3.066857 3.772037 2.526987 2.709777 3.347882 10 H 3.772226 4.614551 3.024393 2.823825 3.907138 11 C 3.347438 3.906448 3.373468 3.682313 3.330088 12 H 3.191709 3.468430 3.536583 4.097832 3.276246 13 C 2.527015 3.024317 1.561035 2.172013 3.373718 14 H 2.710014 2.823891 2.172186 3.056829 3.682765 15 H 4.183981 4.807208 4.278089 4.406951 3.881463 16 H 3.448550 3.919975 2.169364 2.533178 4.337925 6 7 8 9 10 6 H 0.000000 7 H 3.680945 0.000000 8 H 1.823771 4.192758 0.000000 9 C 3.192362 3.448918 4.184521 0.000000 10 H 3.469342 3.920334 4.808000 1.076507 0.000000 11 C 3.276561 4.338098 3.881555 1.316410 2.073401 12 H 3.543967 4.394574 3.620031 2.091024 3.041093 13 C 3.536943 2.169859 4.278426 1.508415 2.202504 14 H 4.098418 2.533859 4.407498 2.142115 3.052279 15 H 3.620262 5.294363 4.317022 2.092356 2.418474 16 H 4.394476 2.422777 5.294316 2.138142 2.433338 11 12 13 14 15 11 C 0.000000 12 H 1.073596 0.000000 13 C 2.499133 2.751523 0.000000 14 H 2.674489 2.518795 1.084298 0.000000 15 H 1.072848 1.823526 3.481613 3.736056 0.000000 16 H 3.306293 3.681247 1.085124 1.752319 4.192968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8396498 2.9432338 2.0734648 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 223.7414901631 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) = -231.688623793 A.U. after 8 cycles Convg = 0.9535D-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 -0.000850567 0.000000018 -0.000421257 2 1 0.000053336 0.000063245 0.000027182 3 6 -0.000209004 -0.000766900 -0.000647796 4 1 0.000244737 -0.000129989 0.000077547 5 6 -0.002260510 0.001132590 -0.000182563 6 1 -0.000555901 0.000031590 0.000145777 7 1 0.000156996 -0.000139004 -0.000185048 8 1 -0.000705031 -0.000239231 0.000198407 9 6 0.000839850 -0.000140467 0.000509070 10 1 -0.000043362 0.000032652 -0.000024747 11 6 0.002270616 0.001360900 -0.000002492 12 1 0.000501563 0.000035191 -0.000044746 13 6 0.000119320 -0.000791726 0.000718504 14 1 -0.000257177 -0.000117069 -0.000116541 15 1 0.000744638 -0.000276935 -0.000229523 16 1 -0.000049504 -0.000054866 0.000178227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270616 RMS 0.000640542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072183 Magnitude of corrector gradient = 0.0048451458 Magnitude of analytic gradient = 0.0044378031 Magnitude of difference = 0.0022383631 Angle between gradients (degrees)= 27.4578 Pt 25 Step number 7 out of a maximum of 50 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 -1.507768 -0.008684 0.280568 2 1 0 -1.933033 0.127502 1.260087 3 6 0 -0.736102 1.163644 -0.270429 4 1 0 -0.710955 1.124598 -1.353351 5 6 0 -1.628300 -1.168774 -0.328262 6 1 0 -1.204941 -1.344768 -1.298435 7 1 0 -1.216721 2.092838 0.016663 8 1 0 -2.152549 -1.992888 0.119018 9 6 0 1.508076 0.000299 -0.280367 10 1 0 1.933350 0.139211 -1.259499 11 6 0 1.634723 -1.159255 0.327882 12 1 0 1.211535 -1.338107 1.297781 13 6 0 0.729373 1.168034 0.270597 14 1 0 0.704278 1.128845 1.353466 15 1 0 2.164069 -1.980203 -0.119407 16 1 0 1.204876 2.100103 -0.016299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076501 0.000000 3 C 1.507787 2.201979 0.000000 4 H 2.142179 3.052496 1.083918 0.000000 5 C 1.315679 2.072691 2.497907 2.674301 0.000000 6 H 2.090473 3.040351 2.751135 2.518890 1.073053 7 H 2.137931 2.433465 1.084812 1.752206 3.305523 8 H 2.092583 2.417908 3.481621 3.736948 1.074271 9 C 3.067579 3.772321 2.527807 2.709141 3.347519 10 H 3.772926 4.614906 3.025508 2.823499 3.906837 11 C 3.346835 3.905590 3.372633 3.680317 3.328354 12 H 3.193226 3.469544 3.537136 4.097485 3.276790 13 C 2.527759 3.024930 1.562161 2.171092 3.373119 14 H 2.708917 2.822555 2.170930 3.054466 3.680786 15 H 4.186796 4.809540 4.279904 4.407740 3.883826 16 H 3.448703 3.920049 2.170008 2.531744 4.337023 6 7 8 9 10 6 H 0.000000 7 H 3.680592 0.000000 8 H 1.824059 4.192780 0.000000 9 C 3.194704 3.448400 4.187180 0.000000 10 H 3.471683 3.920229 4.810480 1.076501 0.000000 11 C 3.277654 4.336323 3.883554 1.315512 2.072430 12 H 3.546793 4.394209 3.624262 2.090411 3.040258 13 C 3.538023 2.169569 4.280172 1.507827 2.202097 14 H 4.098348 2.531119 4.408008 2.142222 3.052470 15 H 3.625481 5.295085 4.323216 2.092516 2.417635 16 H 4.395251 2.421833 5.295582 2.137952 2.433376 11 12 13 14 15 11 C 0.000000 12 H 1.073211 0.000000 13 C 2.497842 2.751060 0.000000 14 H 2.674500 2.519179 1.083868 0.000000 15 H 1.074351 1.824290 3.481645 3.737182 0.000000 16 H 3.305547 3.680780 1.084972 1.752198 4.192801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8426979 2.9431052 2.0737095 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 223.7677098262 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) = -231.688623651 A.U. after 8 cycles Convg = 0.8639D-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 -0.000591998 0.000468006 0.000048091 2 1 0.000002378 0.000072920 0.000011219 3 6 0.000775437 -0.000678559 -0.000727644 4 1 -0.000014885 -0.000159216 -0.000166331 5 6 -0.003669937 -0.000126288 0.000114648 6 1 -0.000157970 -0.000057457 -0.000223088 7 1 -0.000082879 0.000093475 -0.000147052 8 1 -0.000005429 0.000409777 -0.000119502 9 6 0.000573833 0.000645358 -0.000157050 10 1 -0.000011432 0.000101450 -0.000013532 11 6 0.003666232 -0.000349371 0.000093007 12 1 0.000215396 -0.000054286 0.000117637 13 6 -0.000678184 -0.000653113 0.000658089 14 1 0.000026477 -0.000173843 0.000205425 15 1 -0.000033293 0.000449115 0.000149713 16 1 -0.000013746 0.000012032 0.000156369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669937 RMS 0.000817461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061495 Magnitude of corrector gradient = 0.0047096670 Magnitude of analytic gradient = 0.0056635330 Magnitude of difference = 0.0020525883 Angle between gradients (degrees)= 20.2685 Pt 25 Step number 8 out of a maximum of 50 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 -1.507412 -0.008721 0.280870 2 1 0 -1.932888 0.127608 1.260287 3 6 0 -0.735513 1.164030 -0.270497 4 1 0 -0.712170 1.124615 -1.353732 5 6 0 -1.628921 -1.169028 -0.328408 6 1 0 -1.202945 -1.345079 -1.298124 7 1 0 -1.217527 2.093056 0.016415 8 1 0 -2.149797 -1.993463 0.119403 9 6 0 1.507622 0.000335 -0.280834 10 1 0 1.932588 0.139546 -1.260061 11 6 0 1.635514 -1.159614 0.328206 12 1 0 1.210339 -1.338432 1.297598 13 6 0 0.728780 1.168385 0.270684 14 1 0 0.705854 1.128751 1.353970 15 1 0 2.161102 -1.980889 -0.119725 16 1 0 1.204794 2.100291 -0.016333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076510 0.000000 3 C 1.508369 2.202539 0.000000 4 H 2.142144 3.052421 1.084203 0.000000 5 C 1.316167 2.073068 2.498938 2.674420 0.000000 6 H 2.090879 3.040903 2.751389 2.518599 1.073685 7 H 2.138091 2.433505 1.085239 1.752304 3.305956 8 H 2.092351 2.418183 3.481664 3.736216 1.073098 9 C 3.066924 3.772050 2.527044 2.709722 3.347772 10 H 3.772274 4.614565 3.024496 2.823806 3.907006 11 C 3.347354 3.906304 3.373357 3.682151 3.329830 12 H 3.191870 3.468507 3.536606 4.097827 3.276276 13 C 2.527100 3.024402 1.561106 2.171861 3.373598 14 H 2.709969 2.823831 2.172021 3.056543 3.682575 15 H 4.184246 4.807385 4.278274 4.407110 3.881616 16 H 3.448524 3.919985 2.169326 2.532850 4.337716 6 7 8 9 10 6 H 0.000000 7 H 3.680897 0.000000 8 H 1.823818 4.192777 0.000000 9 C 3.192521 3.448808 4.184750 0.000000 10 H 3.469457 3.920308 4.808172 1.076505 0.000000 11 C 3.276613 4.337847 3.881685 1.316346 2.073321 12 H 3.544256 4.394436 3.620458 2.090961 3.041000 13 C 3.536979 2.169742 4.278595 1.508346 2.202464 14 H 4.098408 2.533442 4.407620 2.142134 3.052304 15 H 3.620730 5.294402 4.317544 2.092425 2.418435 16 H 4.394402 2.422552 5.294386 2.138102 2.433324 11 12 13 14 15 11 C 0.000000 12 H 1.073532 0.000000 13 C 2.499011 2.751469 0.000000 14 H 2.674524 2.518864 1.084253 0.000000 15 H 1.073023 1.823597 3.481651 3.736227 0.000000 16 H 3.306238 3.681204 1.085089 1.752302 4.193000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8399506 2.9433129 2.0735302 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 223.7456287392 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) = -231.688623968 A.U. after 8 cycles Convg = 0.7989D-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 -0.000808673 0.000084809 -0.000346440 2 1 0.000046267 0.000068327 0.000024961 3 6 -0.000126121 -0.000759082 -0.000654240 4 1 0.000214150 -0.000135557 0.000045640 5 6 -0.002424250 0.000944367 -0.000174815 6 1 -0.000514992 0.000021335 0.000111090 7 1 0.000124811 -0.000108701 -0.000182989 8 1 -0.000621855 -0.000154495 0.000157643 9 6 0.000816600 -0.000100032 0.000456887 10 1 -0.000039622 0.000040300 -0.000024255 11 6 0.002426639 0.001209763 -0.000028924 12 1 0.000463457 0.000022770 -0.000012298 13 6 0.000045451 -0.000785062 0.000719528 14 1 -0.000225561 -0.000123926 -0.000082750 15 1 0.000657907 -0.000187981 -0.000185908 16 1 -0.000034209 -0.000036834 0.000176870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426639 RMS 0.000639861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044536 Magnitude of corrector gradient = 0.0047964188 Magnitude of analytic gradient = 0.0044330877 Magnitude of difference = 0.0017703344 Angle between gradients (degrees)= 21.6576 Pt 25 Step number 9 out of a maximum of 50 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 -1.507707 -0.008686 0.280622 2 1 0 -1.932985 0.127490 1.260139 3 6 0 -0.736060 1.163706 -0.270429 4 1 0 -0.711176 1.124652 -1.353394 5 6 0 -1.628370 -1.168814 -0.328304 6 1 0 -1.204656 -1.344770 -1.298414 7 1 0 -1.216847 2.092874 0.016693 8 1 0 -2.152073 -1.993017 0.119058 9 6 0 1.508034 0.000282 -0.280413 10 1 0 1.933283 0.139198 -1.259560 11 6 0 1.634781 -1.159288 0.327919 12 1 0 1.211261 -1.338113 1.297754 13 6 0 0.729335 1.168081 0.270598 14 1 0 0.704518 1.128896 1.353512 15 1 0 2.163562 -1.980333 -0.119448 16 1 0 1.204934 2.100124 -0.016358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076503 0.000000 3 C 1.507846 2.202047 0.000000 4 H 2.142177 3.052491 1.083955 0.000000 5 C 1.315768 2.072762 2.498043 2.674330 0.000000 6 H 2.090529 3.040428 2.751142 2.518847 1.073130 7 H 2.137946 2.433464 1.084873 1.752226 3.305599 8 H 2.092577 2.417977 3.481622 3.736865 1.074108 9 C 3.067496 3.772279 2.527768 2.709315 3.347553 10 H 3.772855 4.614872 3.025456 2.823666 3.906854 11 C 3.346842 3.905609 3.372714 3.680585 3.328494 12 H 3.192917 3.469248 3.536997 4.097507 3.276618 13 C 2.527694 3.024891 1.562085 2.171246 3.373209 14 H 2.709082 2.822756 2.171097 3.054759 3.681079 15 H 4.186366 4.809144 4.279671 4.407684 3.883418 16 H 3.448724 3.920110 2.169997 2.531934 4.337151 6 7 8 9 10 6 H 0.000000 7 H 3.680632 0.000000 8 H 1.824021 4.192807 0.000000 9 C 3.194397 3.448506 4.186789 0.000000 10 H 3.471358 3.920331 4.810100 1.076505 0.000000 11 C 3.277463 4.336496 3.883168 1.315573 2.072500 12 H 3.546377 4.394143 3.623567 2.090451 3.040332 13 C 3.537872 2.169639 4.279955 1.507893 2.202153 14 H 4.098375 2.531399 4.407985 2.142223 3.052460 15 H 3.624747 5.294971 4.322239 2.092478 2.417704 16 H 4.395120 2.422018 5.295435 2.137973 2.433366 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 C 2.497952 2.751056 0.000000 14 H 2.674512 2.519133 1.083907 0.000000 15 H 1.074179 1.824222 3.481617 3.737075 0.000000 16 H 3.305610 3.680815 1.085008 1.752211 4.192818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8423123 2.9431638 2.0736970 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 223.7647095277 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) = -231.688623872 A.U. after 8 cycles Convg = 0.7309D-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 -0.000632469 0.000383265 -0.000017554 2 1 0.000009969 0.000071600 0.000012362 3 6 0.000684512 -0.000679320 -0.000711208 4 1 0.000015789 -0.000157552 -0.000137543 5 6 -0.003490872 0.000046363 0.000095552 6 1 -0.000205971 -0.000048249 -0.000183916 7 1 -0.000052314 0.000064012 -0.000153061 8 1 -0.000093930 0.000333845 -0.000081615 9 6 0.000597344 0.000598611 -0.000110071 10 1 -0.000016193 0.000097124 -0.000012909 11 6 0.003495395 -0.000206402 0.000123439 12 1 0.000258678 -0.000043383 0.000084658 13 6 -0.000597313 -0.000652793 0.000646839 14 1 -0.000004986 -0.000170911 0.000174893 15 1 0.000059456 0.000368433 0.000108473 16 1 -0.000027094 -0.000004643 0.000161662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495395 RMS 0.000777194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036603 Magnitude of corrector gradient = 0.0046978870 Magnitude of analytic gradient = 0.0053845596 Magnitude of difference = 0.0016018407 Angle between gradients (degrees)= 16.5437 Pt 25 Step number 10 out of a maximum of 50 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 -1.507454 -0.008731 0.280831 2 1 0 -1.932906 0.127548 1.260265 3 6 0 -0.735567 1.163992 -0.270463 4 1 0 -0.712073 1.124683 -1.353666 5 6 0 -1.628803 -1.168995 -0.328391 6 1 0 -1.203072 -1.345017 -1.298155 7 1 0 -1.217422 2.093022 0.016535 8 1 0 -2.150009 -1.993443 0.119346 9 6 0 1.507649 0.000338 -0.280801 10 1 0 1.932626 0.139487 -1.260030 11 6 0 1.635406 -1.159588 0.328193 12 1 0 1.210446 -1.338369 1.297632 13 6 0 0.728831 1.168359 0.270649 14 1 0 0.705744 1.128822 1.353901 15 1 0 2.161345 -1.980871 -0.119666 16 1 0 1.204746 2.100271 -0.016430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076509 0.000000 3 C 1.508316 2.202491 0.000000 4 H 2.142158 3.052433 1.084170 0.000000 5 C 1.316088 2.073000 2.498811 2.674423 0.000000 6 H 2.090814 3.040825 2.751334 2.518646 1.073626 7 H 2.138069 2.433490 1.085195 1.752287 3.305898 8 H 2.092375 2.418146 3.481666 3.736326 1.073238 9 C 3.066979 3.772067 2.527097 2.709678 3.347676 10 H 3.772317 4.614583 3.024584 2.823794 3.906898 11 C 3.347280 3.906191 3.373267 3.682011 3.329602 12 H 3.191990 3.468569 3.536623 4.097815 3.276274 13 C 2.527175 3.024479 1.561180 2.171752 3.373501 14 H 2.709935 2.823790 2.171905 3.056327 3.682414 15 H 4.184473 4.807549 4.278435 4.407238 3.881743 16 H 3.448519 3.920006 2.169324 2.532621 4.337559 6 7 8 9 10 6 H 0.000000 7 H 3.680860 0.000000 8 H 1.823857 4.192790 0.000000 9 C 3.192647 3.448732 4.184942 0.000000 10 H 3.469554 3.920296 4.808324 1.076502 0.000000 11 C 3.276637 4.337653 3.881790 1.316292 2.073256 12 H 3.544464 4.394337 3.620793 2.090913 3.040927 13 C 3.537012 2.169671 4.278738 1.508287 2.202426 14 H 4.098397 2.533139 4.407719 2.142144 3.052320 15 H 3.621111 5.294452 4.317992 2.092479 2.418400 16 H 4.394362 2.422403 5.294460 2.138075 2.433316 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 C 2.498906 2.751424 0.000000 14 H 2.674541 2.518913 1.084219 0.000000 15 H 1.073170 1.823664 3.481679 3.736357 0.000000 16 H 3.306194 3.681173 1.085067 1.752290 4.193025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8401973 2.9433803 2.0735843 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 223.7488773769 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) = -231.688623858 A.U. after 8 cycles Convg = 0.6767D-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 -0.000774663 0.000154211 -0.000285046 2 1 0.000040364 0.000071792 0.000022956 3 6 -0.000052905 -0.000748301 -0.000659408 4 1 0.000190074 -0.000139853 0.000021225 5 6 -0.002562314 0.000789622 -0.000165023 6 1 -0.000480176 0.000012758 0.000080797 7 1 0.000101180 -0.000087097 -0.000181189 8 1 -0.000552120 -0.000084746 0.000123658 9 6 0.000797431 -0.000065231 0.000412651 10 1 -0.000035823 0.000046291 -0.000023930 11 6 0.002556833 0.001082093 -0.000049263 12 1 0.000433412 0.000012963 0.000012202 13 6 -0.000019433 -0.000775417 0.000721212 14 1 -0.000201129 -0.000129153 -0.000057510 15 1 0.000584309 -0.000113864 -0.000148928 16 1 -0.000025040 -0.000026068 0.000175596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562314 RMS 0.000643911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026792 Magnitude of corrector gradient = 0.0047632965 Magnitude of analytic gradient = 0.0044611488 Magnitude of difference = 0.0013882528 Angle between gradients (degrees)= 16.9025 Pt 25 Step number 11 out of a maximum of 50 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 -1.507657 -0.008687 0.280664 2 1 0 -1.932954 0.127484 1.260175 3 6 0 -0.736020 1.163756 -0.270426 4 1 0 -0.711343 1.124696 -1.353424 5 6 0 -1.628417 -1.168849 -0.328334 6 1 0 -1.204417 -1.344779 -1.298392 7 1 0 -1.216934 2.092902 0.016723 8 1 0 -2.151701 -1.993117 0.119089 9 6 0 1.507999 0.000269 -0.280450 10 1 0 1.933240 0.139192 -1.259602 11 6 0 1.634819 -1.159316 0.327946 12 1 0 1.211040 -1.338125 1.297727 13 6 0 0.729298 1.168120 0.270597 14 1 0 0.704695 1.128938 1.353545 15 1 0 2.163162 -1.980432 -0.119478 16 1 0 1.204968 2.100138 -0.016410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076505 0.000000 3 C 1.507894 2.202101 0.000000 4 H 2.142176 3.052485 1.083983 0.000000 5 C 1.315840 2.072819 2.498153 2.674357 0.000000 6 H 2.090577 3.040491 2.751156 2.518821 1.073192 7 H 2.137957 2.433460 1.084917 1.752241 3.305662 8 H 2.092572 2.418031 3.481625 3.736801 1.073979 9 C 3.067427 3.772249 2.527731 2.709444 3.347571 10 H 3.772805 4.614853 3.025417 2.823799 3.906870 11 C 3.346839 3.905625 3.372772 3.680787 3.328589 12 H 3.192669 3.469023 3.536885 4.097517 3.276469 13 C 2.527636 3.024860 1.562013 2.171354 3.373272 14 H 2.709200 2.822910 2.171210 3.054974 3.681298 15 H 4.186025 4.808838 4.279481 4.407632 3.883087 16 H 3.448729 3.920152 2.169971 2.532063 4.337239 6 7 8 9 10 6 H 0.000000 7 H 3.680671 0.000000 8 H 1.823990 4.192829 0.000000 9 C 3.194145 3.448577 4.186480 0.000000 10 H 3.471105 3.920406 4.809810 1.076508 0.000000 11 C 3.277290 4.336620 3.882856 1.315624 2.072556 12 H 3.546027 4.394084 3.623014 2.090484 3.040389 13 C 3.537746 2.169676 4.279781 1.507946 2.202198 14 H 4.098384 2.531596 4.407959 2.142225 3.052451 15 H 3.624152 5.294871 4.321471 2.092446 2.417758 16 H 4.395006 2.422140 5.295311 2.137989 2.433355 11 12 13 14 15 11 C 0.000000 12 H 1.073329 0.000000 13 C 2.498042 2.751060 0.000000 14 H 2.674526 2.519107 1.083936 0.000000 15 H 1.074042 1.824161 3.481595 3.736991 0.000000 16 H 3.305661 3.680848 1.085031 1.752221 4.192829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8420022 2.9432300 2.0736938 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 223.7626253205 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) = -231.688623724 A.U. after 8 cycles Convg = 0.6336D-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 -0.000664289 0.000315266 -0.000071006 2 1 0.000015718 0.000070509 0.000013648 3 6 0.000609480 -0.000683320 -0.000700646 4 1 0.000039165 -0.000155900 -0.000115495 5 6 -0.003350482 0.000184736 0.000081248 6 1 -0.000243534 -0.000040685 -0.000153034 7 1 -0.000030388 0.000042927 -0.000157618 8 1 -0.000163408 0.000273505 -0.000051343 9 6 0.000616006 0.000560474 -0.000070916 10 1 -0.000020259 0.000093446 -0.000012582 11 6 0.003362722 -0.000090211 0.000144155 12 1 0.000290759 -0.000034880 0.000061293 13 6 -0.000530393 -0.000655594 0.000639180 14 1 -0.000028537 -0.000168446 0.000152275 15 1 0.000132932 0.000303665 0.000075089 16 1 -0.000035492 -0.000015492 0.000165752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362722 RMS 0.000747955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021597 Magnitude of corrector gradient = 0.0046929569 Magnitude of analytic gradient = 0.0051819870 Magnitude of difference = 0.0012506253 Angle between gradients (degrees)= 13.4040 Pt 25 Step number 12 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30977 NET REACTION COORDINATE UP TO THIS POINT = 7.82139 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 12 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513356 -0.006705 0.279557 2 1 0 -1.929830 0.135278 1.262206 3 6 0 -0.732401 1.158231 -0.276349 4 1 0 -0.700969 1.109397 -1.359131 5 6 0 -1.655352 -1.165254 -0.328716 6 1 0 -1.239098 -1.347235 -1.301746 7 1 0 -1.214609 2.090973 -0.001373 8 1 0 -2.185000 -1.982534 0.122977 9 6 0 1.513103 0.002484 -0.279898 10 1 0 1.927937 0.147267 -1.262811 11 6 0 1.662531 -1.155726 0.328869 12 1 0 1.247963 -1.340138 1.301735 13 6 0 0.725572 1.162519 0.276572 14 1 0 0.695130 1.113177 1.359513 15 1 0 2.196508 -1.969798 -0.123134 16 1 0 1.201397 2.098246 0.001430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076666 0.000000 3 C 1.508640 2.201685 0.000000 4 H 2.142651 3.054573 1.084339 0.000000 5 C 1.316205 2.073102 2.500632 2.673320 0.000000 6 H 2.091114 3.041185 2.754186 2.515535 1.073859 7 H 2.137386 2.435758 1.085423 1.752377 3.302184 8 H 2.092731 2.418281 3.483376 3.736179 1.073546 9 C 3.077747 3.774852 2.525481 2.700392 3.377144 10 H 3.774268 4.610664 3.012068 2.801092 3.928766 11 C 3.377712 3.929741 3.384728 3.683240 3.382434 12 H 3.232301 3.503824 3.557252 4.108378 3.334395 13 C 2.525844 3.012948 1.559303 2.171029 3.384331 14 H 2.701453 2.802886 2.171617 3.056164 3.683223 15 H 4.216513 4.834995 4.287954 4.405054 3.940353 16 H 3.446455 3.904790 2.168033 2.539281 4.349763 6 7 8 9 10 6 H 0.000000 7 H 3.675982 0.000000 8 H 1.824328 4.189341 0.000000 9 C 3.231180 3.446705 4.216465 0.000000 10 H 3.502165 3.904460 4.834533 1.076646 0.000000 11 C 3.333922 4.350637 3.940749 1.316957 2.074048 12 H 3.600505 4.419827 3.686106 2.091529 3.041650 13 C 3.556667 2.168774 4.287934 1.508492 2.201390 14 H 4.108183 2.540709 4.405406 2.142519 3.054403 15 H 3.685119 5.304753 4.388434 2.093206 2.419288 16 H 4.418781 2.416019 5.304265 2.137411 2.435669 11 12 13 14 15 11 C 0.000000 12 H 1.073472 0.000000 13 C 2.500977 2.754477 0.000000 14 H 2.673202 2.515495 1.084492 0.000000 15 H 1.073383 1.823859 3.483508 3.735922 0.000000 16 H 3.302755 3.676336 1.085218 1.752443 4.189837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8680653 2.8933985 2.0552697 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 223.3773243442 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) = -231.689074958 A.U. after 10 cycles Convg = 0.3526D-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 -0.000668291 -0.000016175 -0.000344735 2 1 0.000049083 0.000036858 -0.000048014 3 6 -0.000753126 -0.000742107 -0.000666724 4 1 0.000163853 -0.000121623 0.000122036 5 6 -0.002171620 0.000800509 -0.000094035 6 1 -0.000478725 0.000051447 0.000151551 7 1 0.000133386 -0.000164889 -0.000174935 8 1 -0.000366976 0.000108127 0.000043447 9 6 0.000817464 -0.000847904 0.000838205 10 1 -0.000019433 -0.000047014 0.000048685 11 6 0.002096661 0.001774703 -0.000649915 12 1 0.000368854 0.000055370 0.000107615 13 6 0.000587328 -0.000760275 0.000844169 14 1 -0.000215511 -0.000091564 -0.000238722 15 1 0.000443006 0.000038714 -0.000107072 16 1 0.000014048 -0.000074176 0.000168443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171620 RMS 0.000649344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 50 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 -1.513834 -0.006716 0.279366 2 1 0 -1.930020 0.134988 1.262072 3 6 0 -0.734055 1.157731 -0.276616 4 1 0 -0.700509 1.108804 -1.358978 5 6 0 -1.655024 -1.164827 -0.328768 6 1 0 -1.241599 -1.346333 -1.302293 7 1 0 -1.214368 2.090775 -0.001514 8 1 0 -2.186022 -1.981713 0.122759 9 6 0 1.514248 0.002059 -0.278979 10 1 0 1.930437 0.146207 -1.261344 11 6 0 1.661386 -1.154833 0.328228 12 1 0 1.248134 -1.339187 1.301728 13 6 0 0.727300 1.162016 0.276763 14 1 0 0.693443 1.113088 1.358915 15 1 0 2.197649 -1.968593 -0.123182 16 1 0 1.202897 2.097863 0.001898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076570 0.000000 3 C 1.507683 2.200885 0.000000 4 H 2.142440 3.054491 1.083986 0.000000 5 C 1.315667 2.072658 2.499035 2.672420 0.000000 6 H 2.090533 3.040428 2.753171 2.514695 1.073133 7 H 2.137298 2.435962 1.084874 1.752434 3.301547 8 H 2.092122 2.417435 3.481927 3.735450 1.073843 9 C 3.079140 3.775644 2.527935 2.701191 3.377630 10 H 3.776265 4.612037 3.015359 2.803213 3.929890 11 C 3.376771 3.928600 3.384070 3.680932 3.380875 12 H 3.232518 3.503631 3.557365 4.107216 3.334254 13 C 2.527572 3.014460 1.562628 2.171892 3.384719 14 H 2.700270 2.801538 2.171338 3.054515 3.681367 15 H 4.217358 4.835456 4.288629 4.404190 3.940989 16 H 3.447734 3.905904 2.170991 2.540310 4.349965 6 7 8 9 10 6 H 0.000000 7 H 3.675116 0.000000 8 H 1.823846 4.188641 0.000000 9 C 3.234197 3.447472 4.217670 0.000000 10 H 3.505876 3.906189 4.836220 1.076584 0.000000 11 C 3.335055 4.348869 3.940622 1.314819 2.071674 12 H 3.602742 4.418936 3.687308 2.090070 3.039946 13 C 3.558341 2.170277 4.288845 1.507858 2.201177 14 H 4.107940 2.538972 4.404224 2.142616 3.054631 15 H 3.688623 5.304256 4.390585 2.091597 2.416443 16 H 4.420290 2.417277 5.304933 2.137341 2.435992 11 12 13 14 15 11 C 0.000000 12 H 1.073530 0.000000 13 C 2.498590 2.752787 0.000000 14 H 2.672582 2.514877 1.083787 0.000000 15 H 1.074037 1.824308 3.481752 3.735774 0.000000 16 H 3.301020 3.674903 1.085151 1.752376 4.188227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8726267 2.8921976 2.0552255 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 223.4011340357 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) = -231.689074555 A.U. after 9 cycles Convg = 0.3968D-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 -0.000549694 0.000401948 -0.000013571 2 1 0.000029645 0.000028552 0.000017349 3 6 0.001191167 -0.000602614 -0.000508704 4 1 -0.000051873 -0.000124506 -0.000113338 5 6 -0.003013485 0.000084273 0.000086744 6 1 -0.000119381 -0.000034936 -0.000264777 7 1 -0.000075598 0.000088195 -0.000117188 8 1 -0.000140642 0.000181576 -0.000017166 9 6 0.000355374 0.001367618 -0.000525073 10 1 -0.000047385 0.000112024 -0.000015840 11 6 0.003105998 -0.001009889 0.000709285 12 1 0.000239286 -0.000026377 0.000002138 13 6 -0.000991316 -0.000524552 0.000271945 14 1 0.000100401 -0.000164004 0.000259514 15 1 0.000053027 0.000269783 0.000087879 16 1 -0.000085524 -0.000047090 0.000140803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105998 RMS 0.000748104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098121 Magnitude of corrector gradient = 0.0041433136 Magnitude of analytic gradient = 0.0051830193 Magnitude of difference = 0.0029938710 Angle between gradients (degrees)= 35.2664 Pt 26 Step number 2 out of a maximum of 50 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 -1.513310 -0.006824 0.279674 2 1 0 -1.929529 0.134740 1.262334 3 6 0 -0.732469 1.158008 -0.276098 4 1 0 -0.701547 1.109217 -1.358839 5 6 0 -1.655138 -1.165105 -0.328724 6 1 0 -1.239385 -1.346769 -1.301916 7 1 0 -1.214531 2.090704 -0.001075 8 1 0 -2.184963 -1.982208 0.122861 9 6 0 1.512936 0.002565 -0.280089 10 1 0 1.927514 0.146916 -1.263017 11 6 0 1.662545 -1.155575 0.329009 12 1 0 1.248629 -1.339552 1.302064 13 6 0 0.725532 1.162469 0.276265 14 1 0 0.695697 1.113107 1.359220 15 1 0 2.196690 -1.969417 -0.122924 16 1 0 1.200999 2.098107 0.001002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076522 0.000000 3 C 1.508453 2.201546 0.000000 4 H 2.142249 3.054193 1.084281 0.000000 5 C 1.316008 2.072765 2.500189 2.672642 0.000000 6 H 2.090912 3.040814 2.753757 2.514831 1.073758 7 H 2.137220 2.435820 1.085330 1.752139 3.301784 8 H 2.092331 2.417668 3.482796 3.735354 1.073453 9 C 3.077594 3.774533 2.525254 2.700429 3.376760 10 H 3.773963 4.610241 3.011947 2.801280 3.928065 11 C 3.377590 3.929249 3.384511 3.683347 3.382266 12 H 3.232608 3.503684 3.557127 4.108536 3.334931 13 C 2.525801 3.012956 1.559132 2.170935 3.383962 14 H 2.701736 2.803284 2.171622 3.056167 3.683182 15 H 4.216392 4.834470 4.287683 4.405140 3.940285 16 H 3.446138 3.904609 2.167688 2.539046 4.349114 6 7 8 9 10 6 H 0.000000 7 H 3.675462 0.000000 8 H 1.824251 4.188760 0.000000 9 C 3.231114 3.446338 4.216177 0.000000 10 H 3.501693 3.904261 4.833869 1.076504 0.000000 11 C 3.334317 4.350269 3.940702 1.317069 2.073943 12 H 3.601524 4.419500 3.686880 2.091493 3.041400 13 C 3.556379 2.168498 4.287599 1.508281 2.201249 14 H 4.108184 2.540683 4.405424 2.142082 3.054018 15 H 3.685692 5.304325 4.388560 2.093069 2.418912 16 H 4.418171 2.415543 5.303636 2.137197 2.435716 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 C 2.500820 2.754270 0.000000 14 H 2.672648 2.514863 1.084490 0.000000 15 H 1.073263 1.823771 3.483155 3.735196 0.000000 16 H 3.302583 3.675939 1.085015 1.752231 4.189452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691744 2.8936390 2.0555960 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 223.3957490934 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) = -231.689073906 A.U. after 9 cycles Convg = 0.4190D-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 -0.000579984 0.000105796 -0.000263162 2 1 0.000005566 0.000071020 0.000046238 3 6 -0.000791970 -0.000685323 -0.000708215 4 1 0.000198439 -0.000113760 0.000071556 5 6 -0.002292464 0.000652046 -0.000174925 6 1 -0.000429889 0.000022495 0.000096987 7 1 0.000094610 -0.000107496 -0.000147807 8 1 -0.000375681 0.000022068 0.000057480 9 6 0.000840299 -0.001080174 0.000937104 10 1 0.000013035 -0.000022120 -0.000048915 11 6 0.002150406 0.002015812 -0.000780293 12 1 0.000306057 0.000016588 0.000197511 13 6 0.000566850 -0.000819649 0.000950933 14 1 -0.000256115 -0.000069272 -0.000228176 15 1 0.000464027 -0.000051435 -0.000131596 16 1 0.000086813 0.000043404 0.000125281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292464 RMS 0.000686735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100054 Magnitude of corrector gradient = 0.0041703771 Magnitude of analytic gradient = 0.0047578371 Magnitude of difference = 0.0031294889 Angle between gradients (degrees)= 40.3677 Pt 26 Step number 3 out of a maximum of 50 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 -1.513617 -0.006695 0.279473 2 1 0 -1.929731 0.134908 1.262263 3 6 0 -0.734067 1.157776 -0.276544 4 1 0 -0.700756 1.108929 -1.358873 5 6 0 -1.655090 -1.164875 -0.328860 6 1 0 -1.241559 -1.346274 -1.302479 7 1 0 -1.214541 2.090749 -0.001330 8 1 0 -2.185857 -1.981758 0.122747 9 6 0 1.514165 0.001970 -0.278998 10 1 0 1.930225 0.146027 -1.261479 11 6 0 1.661328 -1.154751 0.328241 12 1 0 1.248007 -1.339062 1.301888 13 6 0 0.727320 1.161994 0.276681 14 1 0 0.693609 1.113214 1.358774 15 1 0 2.197381 -1.968533 -0.123192 16 1 0 1.203184 2.097803 0.001767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076605 0.000000 3 C 1.507597 2.200863 0.000000 4 H 2.142320 3.054414 1.083943 0.000000 5 C 1.315851 2.072808 2.499146 2.672427 0.000000 6 H 2.090707 3.040622 2.753245 2.514690 1.073242 7 H 2.137187 2.435873 1.084912 1.752389 3.301582 8 H 2.092210 2.417513 3.481925 3.735381 1.073760 9 C 3.078868 3.775391 2.527932 2.701363 3.377601 10 H 3.775965 4.611795 3.015325 2.803343 3.929724 11 C 3.376491 3.928272 3.384001 3.681038 3.380904 12 H 3.232198 3.503166 3.557283 4.107309 3.334314 13 C 2.527378 3.014332 1.562602 2.171924 3.384800 14 H 2.700174 2.801484 2.171292 3.054486 3.681601 15 H 4.216925 4.834977 4.288440 4.404189 3.940773 16 H 3.447759 3.906016 2.171186 2.540512 4.350185 6 7 8 9 10 6 H 0.000000 7 H 3.675166 0.000000 8 H 1.823954 4.188575 0.000000 9 C 3.234083 3.447598 4.217433 0.000000 10 H 3.505547 3.906337 4.835875 1.076628 0.000000 11 C 3.335069 4.348851 3.940432 1.314686 2.071603 12 H 3.602876 4.418837 3.687120 2.090074 3.040026 13 C 3.558319 2.170414 4.288761 1.507832 2.201160 14 H 4.108068 2.538995 4.404309 2.142539 3.054570 15 H 3.688391 5.304133 4.390152 2.091398 2.416285 16 H 4.420350 2.417738 5.305002 2.137300 2.435940 11 12 13 14 15 11 C 0.000000 12 H 1.073682 0.000000 13 C 2.498467 2.752716 0.000000 14 H 2.672479 2.514806 1.083717 0.000000 15 H 1.073958 1.824390 3.481548 3.735602 0.000000 16 H 3.300846 3.674828 1.085248 1.752299 4.187974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8725820 2.8923777 2.0553366 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 223.4033811639 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) = -231.689073363 A.U. after 9 cycles Convg = 0.4090D-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 -0.000658031 0.000161395 -0.000097217 2 1 0.000045545 0.000021498 -0.000003099 3 6 0.001188398 -0.000566635 -0.000491653 4 1 -0.000037199 -0.000127542 -0.000142460 5 6 -0.002876635 0.000331396 0.000124247 6 1 -0.000169923 -0.000025869 -0.000197452 7 1 -0.000043965 0.000074397 -0.000116578 8 1 -0.000178611 0.000140404 -0.000003526 9 6 0.000342483 0.001512687 -0.000639188 10 1 -0.000055558 0.000108456 0.000012561 11 6 0.003042088 -0.001143090 0.000895081 12 1 0.000291929 -0.000009489 -0.000096524 13 6 -0.000932714 -0.000430323 0.000224629 14 1 0.000089551 -0.000175660 0.000309913 15 1 0.000088060 0.000221020 0.000076541 16 1 -0.000135420 -0.000092645 0.000144723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042088 RMS 0.000745295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105398 Magnitude of corrector gradient = 0.0041849963 Magnitude of analytic gradient = 0.0051635521 Magnitude of difference = 0.0031775808 Angle between gradients (degrees)= 37.9515 Pt 26 Step number 4 out of a maximum of 50 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 -1.513367 -0.006897 0.279594 2 1 0 -1.929524 0.134590 1.262304 3 6 0 -0.732510 1.157958 -0.276104 4 1 0 -0.701514 1.109224 -1.358825 5 6 0 -1.654916 -1.165024 -0.328681 6 1 0 -1.239514 -1.346625 -1.301988 7 1 0 -1.214464 2.090662 -0.001005 8 1 0 -2.184861 -1.982163 0.122834 9 6 0 1.512837 0.002599 -0.280109 10 1 0 1.927341 0.146832 -1.263085 11 6 0 1.662480 -1.155578 0.329059 12 1 0 1.248953 -1.339406 1.302241 13 6 0 0.725556 1.162472 0.276274 14 1 0 0.695714 1.113099 1.359236 15 1 0 2.196720 -1.969420 -0.122876 16 1 0 1.200844 2.098108 0.000914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076533 0.000000 3 C 1.508451 2.201550 0.000000 4 H 2.142253 3.054216 1.084260 0.000000 5 C 1.315786 2.072592 2.499969 2.672523 0.000000 6 H 2.090758 3.040675 2.753621 2.514731 1.073715 7 H 2.137249 2.435873 1.085309 1.752145 3.301645 8 H 2.092165 2.417485 3.482648 3.735279 1.073510 9 C 3.077542 3.774429 2.525164 2.700296 3.376442 10 H 3.773852 4.610114 3.011862 2.801115 3.927676 11 C 3.377561 3.929119 3.384471 3.683307 3.381986 12 H 3.232924 3.503852 3.557273 4.108696 3.335082 13 C 2.525908 3.013013 1.559198 2.170925 3.383764 14 H 2.701861 2.803347 2.171675 3.056160 3.682984 15 H 4.216423 4.834405 4.287699 4.405154 3.940115 16 H 3.446106 3.904576 2.167597 2.538848 4.348797 6 7 8 9 10 6 H 0.000000 7 H 3.675341 0.000000 8 H 1.824201 4.188665 0.000000 9 C 3.231111 3.446169 4.215995 0.000000 10 H 3.501557 3.904133 4.833591 1.076503 0.000000 11 C 3.334424 4.350152 3.940534 1.317138 2.073968 12 H 3.602017 4.419529 3.687169 2.091517 3.041383 13 C 3.556400 2.168433 4.287517 1.508204 2.201235 14 H 4.108219 2.540604 4.405344 2.142044 3.054037 15 H 3.685903 5.304271 4.388484 2.093150 2.418918 16 H 4.418042 2.415320 5.303441 2.137165 2.435769 11 12 13 14 15 11 C 0.000000 12 H 1.073257 0.000000 13 C 2.500793 2.754259 0.000000 14 H 2.672601 2.514777 1.084497 0.000000 15 H 1.073311 1.823770 3.483158 3.735184 0.000000 16 H 3.302614 3.675904 1.084960 1.752267 4.189496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8693802 2.8938336 2.0557356 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 223.4009377970 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) = -231.689072796 A.U. after 9 cycles Convg = 0.4285D-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 -0.000500632 0.000356506 -0.000112387 2 1 0.000005303 0.000076814 0.000038060 3 6 -0.000772606 -0.000671477 -0.000679966 4 1 0.000192517 -0.000112741 0.000057545 5 6 -0.002428643 0.000372383 -0.000286524 6 1 -0.000392337 0.000015567 0.000078086 7 1 0.000075896 -0.000098374 -0.000152055 8 1 -0.000342174 0.000043079 0.000046059 9 6 0.000877295 -0.001188897 0.000973069 10 1 0.000006519 -0.000018801 -0.000050999 11 6 0.002213544 0.002085303 -0.000861683 12 1 0.000272953 0.000004714 0.000229805 13 6 0.000495766 -0.000843421 0.000952051 14 1 -0.000252749 -0.000062733 -0.000234976 15 1 0.000434634 -0.000028763 -0.000121491 16 1 0.000114715 0.000070841 0.000125408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428643 RMS 0.000705278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101637 Magnitude of corrector gradient = 0.0041710417 Magnitude of analytic gradient = 0.0048863069 Magnitude of difference = 0.0032106541 Angle between gradients (degrees)= 40.5657 Pt 26 Step number 5 out of a maximum of 50 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 -1.513447 -0.006649 0.279575 2 1 0 -1.929481 0.134867 1.262401 3 6 0 -0.734011 1.157863 -0.276491 4 1 0 -0.700922 1.109024 -1.358852 5 6 0 -1.655164 -1.164959 -0.328950 6 1 0 -1.241482 -1.346257 -1.302583 7 1 0 -1.214577 2.090801 -0.001219 8 1 0 -2.185637 -1.981890 0.122738 9 6 0 1.514124 0.001906 -0.279010 10 1 0 1.930070 0.145900 -1.261554 11 6 0 1.661268 -1.154751 0.328246 12 1 0 1.247853 -1.339021 1.301933 13 6 0 0.727281 1.162017 0.276627 14 1 0 0.693726 1.113315 1.358728 15 1 0 2.197033 -1.968616 -0.123217 16 1 0 1.203287 2.097792 0.001665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076595 0.000000 3 C 1.507587 2.200876 0.000000 4 H 2.142281 3.054391 1.083967 0.000000 5 C 1.316081 2.072967 2.499355 2.672504 0.000000 6 H 2.090871 3.040758 2.753364 2.514713 1.073296 7 H 2.137162 2.435878 1.084938 1.752396 3.301741 8 H 2.092371 2.417666 3.482047 3.735404 1.073685 9 C 3.078681 3.775188 2.527916 2.701518 3.377641 10 H 3.775732 4.611572 3.015252 2.803425 3.929632 11 C 3.376288 3.928007 3.383970 3.681157 3.380937 12 H 3.231905 3.502765 3.557196 4.107363 3.334305 13 C 2.527182 3.014161 1.562475 2.171948 3.384905 14 H 2.700093 2.801402 2.171257 3.054554 3.681857 15 H 4.216541 4.834531 4.288285 4.404180 3.940510 16 H 3.447687 3.905991 2.171166 2.540606 4.350355 6 7 8 9 10 6 H 0.000000 7 H 3.675274 0.000000 8 H 1.824006 4.188691 0.000000 9 C 3.233978 3.447675 4.217236 0.000000 10 H 3.505276 3.906390 4.835576 1.076632 0.000000 11 C 3.335002 4.348866 3.940187 1.314635 2.071572 12 H 3.602825 4.418761 3.686819 2.090064 3.040046 13 C 3.558282 2.170403 4.288697 1.507884 2.201180 14 H 4.108175 2.539007 4.404395 2.142539 3.054557 15 H 3.688038 5.304039 4.389586 2.091313 2.416249 16 H 4.420343 2.417876 5.305023 2.137320 2.435943 11 12 13 14 15 11 C 0.000000 12 H 1.073748 0.000000 13 C 2.498482 2.752715 0.000000 14 H 2.672481 2.514803 1.083717 0.000000 15 H 1.073889 1.824386 3.481510 3.735558 0.000000 16 H 3.300824 3.674829 1.085293 1.752275 4.187935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8721952 2.8925619 2.0553872 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 223.4024858620 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) = -231.689072436 A.U. after 9 cycles Convg = 0.4184D-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 -0.000742604 -0.000110221 -0.000244744 2 1 0.000047640 0.000020095 0.000004971 3 6 0.001131614 -0.000578042 -0.000514684 4 1 -0.000022220 -0.000125023 -0.000125090 5 6 -0.002740575 0.000633066 0.000222687 6 1 -0.000205500 -0.000021189 -0.000168248 7 1 -0.000028750 0.000062708 -0.000116444 8 1 -0.000219102 0.000110665 0.000011765 9 6 0.000316604 0.001585573 -0.000676130 10 1 -0.000052591 0.000108547 0.000015819 11 6 0.002980834 -0.001175802 0.000981996 12 1 0.000318999 -0.000001155 -0.000136130 13 6 -0.000835231 -0.000403475 0.000222944 14 1 0.000077680 -0.000178283 0.000311458 15 1 0.000125852 0.000187167 0.000061491 16 1 -0.000152651 -0.000114632 0.000148339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980834 RMS 0.000739441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102419 Magnitude of corrector gradient = 0.0041927667 Magnitude of analytic gradient = 0.0051229991 Magnitude of difference = 0.0032261155 Angle between gradients (degrees)= 38.9340 Pt 26 Step number 6 out of a maximum of 50 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 -1.513464 -0.006980 0.279503 2 1 0 -1.929626 0.134463 1.262234 3 6 0 -0.732605 1.157915 -0.276105 4 1 0 -0.701433 1.109276 -1.358787 5 6 0 -1.654716 -1.164945 -0.328630 6 1 0 -1.239548 -1.346519 -1.302014 7 1 0 -1.214501 2.090617 -0.000951 8 1 0 -2.184790 -1.982131 0.122821 9 6 0 1.512797 0.002620 -0.280107 10 1 0 1.927315 0.146766 -1.263092 11 6 0 1.662424 -1.155577 0.329090 12 1 0 1.249111 -1.339307 1.302354 13 6 0 0.725632 1.162488 0.276277 14 1 0 0.695670 1.113137 1.359223 15 1 0 2.196779 -1.969435 -0.122841 16 1 0 1.200841 2.098123 0.000869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076549 0.000000 3 C 1.508450 2.201545 0.000000 4 H 2.142292 3.054255 1.084222 0.000000 5 C 1.315546 2.072410 2.499745 2.672462 0.000000 6 H 2.090596 3.040540 2.753483 2.514701 1.073690 7 H 2.137275 2.435894 1.085295 1.752138 3.301491 8 H 2.091997 2.417300 3.482509 3.735279 1.073583 9 C 3.077582 3.774450 2.525184 2.700194 3.376196 10 H 3.773884 4.610143 3.011933 2.801053 3.927436 11 C 3.377572 3.929095 3.384475 3.683246 3.381730 12 H 3.233131 3.503995 3.557366 4.108753 3.335075 13 C 2.526106 3.013195 1.559360 2.170894 3.383624 14 H 2.701986 2.803460 2.171698 3.056058 3.682773 15 H 4.216516 4.834464 4.287785 4.405185 3.939996 16 H 3.446236 3.904719 2.167699 2.538725 4.348607 6 7 8 9 10 6 H 0.000000 7 H 3.675227 0.000000 8 H 1.824183 4.188563 0.000000 9 C 3.231079 3.446130 4.215891 0.000000 10 H 3.501491 3.904172 4.833464 1.076505 0.000000 11 C 3.334426 4.350103 3.940405 1.317168 2.073960 12 H 3.602250 4.419544 3.687302 2.091526 3.041363 13 C 3.556410 2.168500 4.287509 1.508140 2.201225 14 H 4.108182 2.540530 4.405272 2.142043 3.054073 15 H 3.686029 5.304310 4.388469 2.093219 2.418903 16 H 4.417981 2.415354 5.303380 2.137146 2.435806 11 12 13 14 15 11 C 0.000000 12 H 1.073232 0.000000 13 C 2.500759 2.754241 0.000000 14 H 2.672611 2.514759 1.084484 0.000000 15 H 1.073378 1.823819 3.483175 3.735250 0.000000 16 H 3.302628 3.675883 1.084936 1.752291 4.189537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8695850 2.8939196 2.0558021 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 223.4039220441 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) = -231.689071848 A.U. after 9 cycles Convg = 0.4307D-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 -0.000419067 0.000633404 0.000050499 2 1 0.000006331 0.000081517 0.000027176 3 6 -0.000703487 -0.000646831 -0.000648749 4 1 0.000173906 -0.000117814 0.000030116 5 6 -0.002555822 0.000059465 -0.000413843 6 1 -0.000364723 0.000010454 0.000069502 7 1 0.000068467 -0.000092538 -0.000153601 8 1 -0.000305097 0.000072671 0.000028250 9 6 0.000903828 -0.001245808 0.000985733 10 1 -0.000000145 -0.000014154 -0.000051403 11 6 0.002266167 0.002093702 -0.000903655 12 1 0.000256138 -0.000003820 0.000240833 13 6 0.000392141 -0.000854347 0.000945565 14 1 -0.000237019 -0.000063229 -0.000226453 15 1 0.000399735 0.000005055 -0.000103258 16 1 0.000118646 0.000082274 0.000123289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555822 RMS 0.000719454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098410 Magnitude of corrector gradient = 0.0041627829 Magnitude of analytic gradient = 0.0049845262 Magnitude of difference = 0.0032557810 Angle between gradients (degrees)= 40.4616 Pt 26 Step number 7 out of a maximum of 50 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 -1.513283 -0.006590 0.279682 2 1 0 -1.929240 0.134870 1.262534 3 6 0 -0.733912 1.157946 -0.276447 4 1 0 -0.701110 1.109094 -1.358863 5 6 0 -1.655230 -1.165049 -0.329029 6 1 0 -1.241395 -1.346264 -1.302645 7 1 0 -1.214517 2.090855 -0.001115 8 1 0 -2.185441 -1.982026 0.122722 9 6 0 1.514085 0.001859 -0.279035 10 1 0 1.929910 0.145833 -1.261634 11 6 0 1.661205 -1.154769 0.328249 12 1 0 1.247706 -1.339008 1.301936 13 6 0 0.727203 1.162038 0.276583 14 1 0 0.693882 1.113392 1.358719 15 1 0 2.196706 -1.968712 -0.123228 16 1 0 1.203245 2.097782 0.001547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076582 0.000000 3 C 1.507595 2.200898 0.000000 4 H 2.142243 3.054364 1.084015 0.000000 5 C 1.316322 2.073148 2.499580 2.672570 0.000000 6 H 2.091030 3.040893 2.753488 2.514727 1.073325 7 H 2.137144 2.435881 1.084946 1.752405 3.301919 8 H 2.092553 2.417863 3.482198 3.735420 1.073617 9 C 3.078505 3.774998 2.527851 2.701681 3.377681 10 H 3.775509 4.611354 3.015115 2.803496 3.929554 11 C 3.376099 3.927766 3.383917 3.681298 3.380955 12 H 3.231626 3.502407 3.557089 4.107425 3.334268 13 C 2.526950 3.013944 1.562279 2.171996 3.384979 14 H 2.700048 2.801343 2.171255 3.054713 3.682134 15 H 4.216192 4.834131 4.288122 4.404205 3.940258 16 H 3.447502 3.905838 2.170979 2.540627 4.350428 6 7 8 9 10 6 H 0.000000 7 H 3.675391 0.000000 8 H 1.824031 4.188842 0.000000 9 C 3.233865 3.447667 4.217073 0.000000 10 H 3.505027 3.906334 4.835323 1.076633 0.000000 11 C 3.334902 4.348831 3.939959 1.314621 2.071593 12 H 3.602710 4.418648 3.686532 2.090061 3.040073 13 C 3.558219 2.170275 4.288625 1.507949 2.201202 14 H 4.108292 2.539009 4.404521 2.142540 3.054535 15 H 3.687683 5.303908 4.389064 2.091268 2.416288 16 H 4.420253 2.417774 5.304971 2.137343 2.435933 11 12 13 14 15 11 C 0.000000 12 H 1.073774 0.000000 13 C 2.498524 2.752727 0.000000 14 H 2.672477 2.514799 1.083741 0.000000 15 H 1.073824 1.824340 3.481506 3.735507 0.000000 16 H 3.300840 3.674849 1.085301 1.752253 4.187947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8717697 2.8927765 2.0554492 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 223.4018281186 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) = -231.689071580 A.U. after 9 cycles Convg = 0.4222D-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 -0.000822451 -0.000389499 -0.000403414 2 1 0.000047324 0.000016863 0.000013843 3 6 0.001040171 -0.000609756 -0.000545744 4 1 0.000001775 -0.000119418 -0.000090938 5 6 -0.002616975 0.000946993 0.000345201 6 1 -0.000232439 -0.000017610 -0.000155290 7 1 -0.000026728 0.000059696 -0.000115958 8 1 -0.000256554 0.000085126 0.000028065 9 6 0.000292570 0.001622729 -0.000685405 10 1 -0.000047132 0.000104390 0.000018467 11 6 0.002930846 -0.001164118 0.001018063 12 1 0.000332937 0.000005253 -0.000148986 13 6 -0.000716752 -0.000402536 0.000232571 14 1 0.000056702 -0.000176693 0.000294798 15 1 0.000162316 0.000156195 0.000043895 16 1 -0.000145612 -0.000117616 0.000150832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930846 RMS 0.000737119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097563 Magnitude of corrector gradient = 0.0041922431 Magnitude of analytic gradient = 0.0051069134 Magnitude of difference = 0.0032783495 Angle between gradients (degrees)= 39.7773 Pt 26 Step number 8 out of a maximum of 50 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 -1.513577 -0.007062 0.279406 2 1 0 -1.929795 0.134347 1.262135 3 6 0 -0.732731 1.157871 -0.276111 4 1 0 -0.701309 1.109329 -1.358735 5 6 0 -1.654532 -1.164866 -0.328575 6 1 0 -1.239530 -1.346436 -1.302018 7 1 0 -1.214612 2.090575 -0.000928 8 1 0 -2.184725 -1.982092 0.122819 9 6 0 1.512786 0.002636 -0.280089 10 1 0 1.927396 0.146705 -1.263048 11 6 0 1.662367 -1.155570 0.329107 12 1 0 1.249170 -1.339234 1.302431 13 6 0 0.725738 1.162504 0.276283 14 1 0 0.695572 1.113179 1.359192 15 1 0 2.196838 -1.969438 -0.122818 16 1 0 1.200956 2.098143 0.000869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.508439 2.201537 0.000000 4 H 2.142338 3.054296 1.084167 0.000000 5 C 1.315302 2.072216 2.499515 2.672419 0.000000 6 H 2.090437 3.040405 2.753340 2.514693 1.073679 7 H 2.137299 2.435907 1.085298 1.752131 3.301330 8 H 2.091818 2.417094 3.482355 3.735292 1.073648 9 C 3.077661 3.774542 2.525258 2.700086 3.375990 10 H 3.774003 4.610274 3.012105 2.801051 3.927297 11 C 3.377597 3.929129 3.384492 3.683142 3.381486 12 H 3.233270 3.504125 3.557423 4.108726 3.334976 13 C 2.526346 3.013447 1.559580 2.170845 3.383516 14 H 2.702076 2.803584 2.171696 3.055882 3.682530 15 H 4.216620 4.834574 4.287882 4.405173 3.939888 16 H 3.446471 3.904982 2.167943 2.538678 4.348514 6 7 8 9 10 6 H 0.000000 7 H 3.675119 0.000000 8 H 1.824174 4.188442 0.000000 9 C 3.231033 3.446175 4.215811 0.000000 10 H 3.501486 3.904330 4.833419 1.076506 0.000000 11 C 3.334367 4.350102 3.940280 1.317169 2.073913 12 H 3.602337 4.419566 3.687327 2.091525 3.041329 13 C 3.556415 2.168668 4.287519 1.508074 2.201220 14 H 4.108085 2.540479 4.405159 2.142052 3.054113 15 H 3.686091 5.304390 4.388461 2.093260 2.418839 16 H 4.417987 2.415580 5.303397 2.137131 2.435840 11 12 13 14 15 11 C 0.000000 12 H 1.073230 0.000000 13 C 2.500706 2.754207 0.000000 14 H 2.672637 2.514761 1.084452 0.000000 15 H 1.073442 1.823887 3.483170 3.735329 0.000000 16 H 3.302618 3.675861 1.084945 1.752315 4.189546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8698264 2.8939519 2.0558369 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 223.4061369542 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) = -231.689070928 A.U. after 9 cycles Convg = 0.4297D-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 -0.000341354 0.000913517 0.000214620 2 1 0.000008917 0.000087289 0.000017339 3 6 -0.000605698 -0.000605742 -0.000611531 4 1 0.000147479 -0.000125813 -0.000009144 5 6 -0.002669271 -0.000258130 -0.000552338 6 1 -0.000343408 0.000006696 0.000068501 7 1 0.000072847 -0.000095118 -0.000155494 8 1 -0.000272379 0.000098379 0.000010977 9 6 0.000927343 -0.001271298 0.000982124 10 1 -0.000008521 -0.000006429 -0.000052957 11 6 0.002307419 0.002066106 -0.000912277 12 1 0.000248931 -0.000010441 0.000237314 13 6 0.000271938 -0.000844476 0.000928777 14 1 -0.000213289 -0.000067655 -0.000204154 15 1 0.000367608 0.000036641 -0.000084060 16 1 0.000101440 0.000076475 0.000122303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669271 RMS 0.000733084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094923 Magnitude of corrector gradient = 0.0041560405 Magnitude of analytic gradient = 0.0050789570 Magnitude of difference = 0.0033272229 Angle between gradients (degrees)= 40.7164 Pt 26 Step number 9 out of a maximum of 50 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 -1.513126 -0.006526 0.279787 2 1 0 -1.928999 0.134898 1.262665 3 6 0 -0.733789 1.158023 -0.276404 4 1 0 -0.701316 1.109147 -1.358890 5 6 0 -1.655282 -1.165142 -0.329099 6 1 0 -1.241306 -1.346285 -1.302684 7 1 0 -1.214389 2.090905 -0.001004 8 1 0 -2.185286 -1.982153 0.122699 9 6 0 1.514040 0.001828 -0.279070 10 1 0 1.929731 0.145805 -1.261725 11 6 0 1.661140 -1.154796 0.328255 12 1 0 1.247576 -1.339012 1.301918 13 6 0 0.727099 1.162056 0.276541 14 1 0 0.694068 1.113454 1.358727 15 1 0 2.196427 -1.968804 -0.123225 16 1 0 1.203097 2.097767 0.001406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076568 0.000000 3 C 1.507610 2.200918 0.000000 4 H 2.142201 3.054327 1.084075 0.000000 5 C 1.316564 2.073339 2.499804 2.672621 0.000000 6 H 2.091185 3.041026 2.753613 2.514735 1.073339 7 H 2.137125 2.435875 1.084938 1.752412 3.302101 8 H 2.092744 2.418080 3.482360 3.735426 1.073561 9 C 3.078331 3.774807 2.527752 2.701846 3.377709 10 H 3.775278 4.611123 3.014927 2.803547 3.929464 11 C 3.375920 3.927535 3.383848 3.681452 3.380957 12 H 3.231369 3.502083 3.556978 4.107501 3.334221 13 C 2.526698 3.013694 1.562037 2.172051 3.385024 14 H 2.700031 2.801300 2.171270 3.054923 3.682417 15 H 4.215891 4.833777 4.287969 4.404267 3.940040 16 H 3.447233 3.905593 2.170674 2.540583 4.350418 6 7 8 9 10 6 H 0.000000 7 H 3.675510 0.000000 8 H 1.824046 4.189003 0.000000 9 C 3.233748 3.447592 4.216944 0.000000 10 H 3.504780 3.906190 4.835100 1.076633 0.000000 11 C 3.334790 4.348753 3.939767 1.314633 2.071651 12 H 3.602574 4.418508 3.686290 2.090067 3.040112 13 C 3.558138 2.170062 4.288556 1.508014 2.201216 14 H 4.108418 2.538993 4.404683 2.142532 3.054501 15 H 3.687365 5.303757 4.388629 2.091251 2.416377 16 H 4.420096 2.417497 5.304866 2.137361 2.435909 11 12 13 14 15 11 C 0.000000 12 H 1.073775 0.000000 13 C 2.498581 2.752751 0.000000 14 H 2.672463 2.514794 1.083780 0.000000 15 H 1.073767 1.824278 3.481526 3.735449 0.000000 16 H 3.300879 3.674883 1.085278 1.752228 4.187988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8713420 2.8930145 2.0555234 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 223.4016377519 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) = -231.689070656 A.U. after 9 cycles Convg = 0.4238D-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 -0.000896807 -0.000665680 -0.000561556 2 1 0.000044626 0.000012242 0.000022417 3 6 0.000929648 -0.000655494 -0.000583488 4 1 0.000031122 -0.000111377 -0.000047526 5 6 -0.002510248 0.001256038 0.000479469 6 1 -0.000253114 -0.000014923 -0.000151946 7 1 -0.000035668 0.000065217 -0.000114739 8 1 -0.000287138 0.000065314 0.000042761 9 6 0.000271078 0.001630596 -0.000677225 10 1 -0.000038998 0.000097038 0.000021146 11 6 0.002893586 -0.001122565 0.001018143 12 1 0.000338547 0.000010386 -0.000145856 13 6 -0.000589632 -0.000420541 0.000253039 14 1 0.000029918 -0.000171625 0.000266650 15 1 0.000193052 0.000130192 0.000026838 16 1 -0.000119973 -0.000104818 0.000151873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893586 RMS 0.000740498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094268 Magnitude of corrector gradient = 0.0041903500 Magnitude of analytic gradient = 0.0051303223 Magnitude of difference = 0.0033674716 Angle between gradients (degrees)= 40.8166 Pt 26 Step number 10 out of a maximum of 50 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 -1.513693 -0.007141 0.279310 2 1 0 -1.929998 0.134243 1.262022 3 6 0 -0.732873 1.157829 -0.276121 4 1 0 -0.701163 1.109379 -1.358676 5 6 0 -1.654362 -1.164789 -0.328519 6 1 0 -1.239485 -1.346368 -1.302010 7 1 0 -1.214775 2.090540 -0.000931 8 1 0 -2.184648 -1.982048 0.122827 9 6 0 1.512793 0.002644 -0.280060 10 1 0 1.927544 0.146645 -1.262972 11 6 0 1.662307 -1.155557 0.329111 12 1 0 1.249167 -1.339179 1.302481 13 6 0 0.725861 1.162518 0.276291 14 1 0 0.695442 1.113219 1.359150 15 1 0 2.196876 -1.969432 -0.122810 16 1 0 1.201157 2.098169 0.000907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076579 0.000000 3 C 1.508423 2.201527 0.000000 4 H 2.142386 3.054338 1.084103 0.000000 5 C 1.315064 2.072023 2.499289 2.672387 0.000000 6 H 2.090285 3.040275 2.753199 2.514696 1.073675 7 H 2.137324 2.435918 1.085315 1.752126 3.301170 8 H 2.091633 2.416878 3.482189 3.735305 1.073699 9 C 3.077760 3.774671 2.525368 2.699977 3.375814 10 H 3.774175 4.610464 3.012339 2.801093 3.927227 11 C 3.377620 3.929193 3.384516 3.683009 3.381250 12 H 3.233358 3.504240 3.557459 4.108647 3.334824 13 C 2.526602 3.013736 1.559835 2.170792 3.383433 14 H 2.702136 2.803705 2.171677 3.055666 3.682272 15 H 4.216706 4.834697 4.287971 4.405119 3.939771 16 H 3.446773 3.905323 2.168283 2.538699 4.348494 6 7 8 9 10 6 H 0.000000 7 H 3.675017 0.000000 8 H 1.824167 4.188311 0.000000 9 C 3.230982 3.446280 4.215732 0.000000 10 H 3.501525 3.904567 4.833415 1.076508 0.000000 11 C 3.334270 4.350135 3.940140 1.317146 2.073839 12 H 3.602334 4.419601 3.687269 2.091513 3.041286 13 C 3.556420 2.168904 4.287530 1.508010 2.201220 14 H 4.107953 2.540454 4.405008 2.142066 3.054155 15 H 3.686095 5.304488 4.388422 2.093271 2.418737 16 H 4.418048 2.415944 5.303462 2.137120 2.435872 11 12 13 14 15 11 C 0.000000 12 H 1.073243 0.000000 13 C 2.500638 2.754161 0.000000 14 H 2.672667 2.514772 1.084407 0.000000 15 H 1.073494 1.823959 3.483142 3.735404 0.000000 16 H 3.302591 3.675834 1.084981 1.752340 4.189527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8700819 2.8939555 2.0558540 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 223.4078668072 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) = -231.689069914 A.U. after 9 cycles Convg = 0.4283D-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 -0.000269733 0.001186183 0.000373443 2 1 0.000013096 0.000093199 0.000008126 3 6 -0.000492698 -0.000553810 -0.000570734 4 1 0.000117230 -0.000135353 -0.000054797 5 6 -0.002767106 -0.000563846 -0.000693808 6 1 -0.000326464 0.000003997 0.000071870 7 1 0.000086408 -0.000104988 -0.000157815 8 1 -0.000246589 0.000117159 -0.000003502 9 6 0.000947703 -0.001269613 0.000965312 10 1 -0.000018667 0.000002972 -0.000054784 11 6 0.002338242 0.002014164 -0.000894819 12 1 0.000247460 -0.000015634 0.000224938 13 6 0.000146051 -0.000818668 0.000903706 14 1 -0.000185169 -0.000074655 -0.000172839 15 1 0.000341575 0.000061772 -0.000066834 16 1 0.000068660 0.000057122 0.000122537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767106 RMS 0.000747669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000093895 Magnitude of corrector gradient = 0.0041544689 Magnitude of analytic gradient = 0.0051800061 Magnitude of difference = 0.0034418723 Angle between gradients (degrees)= 41.4794 Pt 26 Step number 11 out of a maximum of 50 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 -1.512976 -0.006462 0.279887 2 1 0 -1.928769 0.134936 1.262787 3 6 0 -0.733656 1.158093 -0.276361 4 1 0 -0.701523 1.109188 -1.358922 5 6 0 -1.655314 -1.165232 -0.329160 6 1 0 -1.241218 -1.346314 -1.302710 7 1 0 -1.214222 2.090948 -0.000890 8 1 0 -2.185172 -1.982268 0.122670 9 6 0 1.513988 0.001810 -0.279109 10 1 0 1.929534 0.145800 -1.261822 11 6 0 1.661074 -1.154829 0.328262 12 1 0 1.247469 -1.339027 1.301896 13 6 0 0.726983 1.162073 0.276500 14 1 0 0.694267 1.113503 1.358746 15 1 0 2.196205 -1.968888 -0.123211 16 1 0 1.202877 2.097752 0.001253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076554 0.000000 3 C 1.507627 2.200937 0.000000 4 H 2.142155 3.054285 1.084142 0.000000 5 C 1.316794 2.073525 2.500016 2.672660 0.000000 6 H 2.091331 3.041151 2.753737 2.514740 1.073343 7 H 2.137105 2.435865 1.084918 1.752417 3.302276 8 H 2.092934 2.418296 3.482526 3.735429 1.073521 9 C 3.078158 3.774618 2.527628 2.701994 3.377717 10 H 3.775039 4.610885 3.014705 2.803570 3.929351 11 C 3.375748 3.927314 3.383771 3.681607 3.380938 12 H 3.231143 3.501797 3.556875 4.107588 3.334171 13 C 2.526441 3.013435 1.561774 2.172103 3.385043 14 H 2.700033 2.801271 2.171296 3.055155 3.682688 15 H 4.215640 4.833474 4.287837 4.404357 3.939858 16 H 3.446913 3.905294 2.170297 2.540488 4.350344 6 7 8 9 10 6 H 0.000000 7 H 3.675627 0.000000 8 H 1.824060 4.189164 0.000000 9 C 3.233629 3.447468 4.216845 0.000000 10 H 3.504531 3.905989 4.834904 1.076631 0.000000 11 C 3.334671 4.348648 3.939610 1.314667 2.071733 12 H 3.602441 4.418360 3.686103 2.090085 3.040160 13 C 3.558051 2.169800 4.288495 1.508075 2.201221 14 H 4.108545 2.538964 4.404866 2.142516 3.054457 15 H 3.687098 5.303606 4.388292 2.091261 2.416496 16 H 4.419899 2.417110 5.304732 2.137374 2.435879 11 12 13 14 15 11 C 0.000000 12 H 1.073760 0.000000 13 C 2.498648 2.752788 0.000000 14 H 2.672441 2.514789 1.083830 0.000000 15 H 1.073725 1.824214 3.481566 3.735391 0.000000 16 H 3.300934 3.674930 1.085233 1.752204 4.188048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8709257 2.8932704 2.0556081 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 223.4018817942 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) = -231.689069572 A.U. after 9 cycles Convg = 0.4235D-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 -0.000964191 -0.000928233 -0.000711913 2 1 0.000040308 0.000007467 0.000030736 3 6 0.000811033 -0.000708616 -0.000624514 4 1 0.000062250 -0.000102052 -0.000000320 5 6 -0.002423120 0.001545498 0.000615147 6 1 -0.000268630 -0.000013073 -0.000153845 7 1 -0.000051932 0.000076664 -0.000112959 8 1 -0.000308980 0.000052530 0.000054254 9 6 0.000253184 0.001613052 -0.000655789 10 1 -0.000028917 0.000088015 0.000023453 11 6 0.002869691 -0.001060577 0.000991359 12 1 0.000338283 0.000014432 -0.000133123 13 6 -0.000463211 -0.000451186 0.000281948 14 1 0.000000503 -0.000164179 0.000231608 15 1 0.000215518 0.000111219 0.000012371 16 1 -0.000081790 -0.000080962 0.000151587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869691 RMS 0.000749662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094510 Magnitude of corrector gradient = 0.0041908875 Magnitude of analytic gradient = 0.0051938127 Magnitude of difference = 0.0034976476 Angle between gradients (degrees)= 42.0902 Pt 26 Step number 12 out of a maximum of 50 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 -1.513802 -0.007214 0.279222 2 1 0 -1.930200 0.134153 1.261913 3 6 0 -0.733019 1.157795 -0.276133 4 1 0 -0.701017 1.109425 -1.358617 5 6 0 -1.654208 -1.164720 -0.328466 6 1 0 -1.239429 -1.346312 -1.301996 7 1 0 -1.214962 2.090515 -0.000951 8 1 0 -2.184555 -1.982007 0.122843 9 6 0 1.512811 0.002645 -0.280025 10 1 0 1.927732 0.146586 -1.262878 11 6 0 1.662241 -1.155540 0.329105 12 1 0 1.249118 -1.339136 1.302512 13 6 0 0.725992 1.162532 0.276300 14 1 0 0.695294 1.113257 1.359101 15 1 0 2.196879 -1.969420 -0.122814 16 1 0 1.201413 2.098196 0.000969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076594 0.000000 3 C 1.508405 2.201515 0.000000 4 H 2.142433 3.054378 1.084037 0.000000 5 C 1.314845 2.071846 2.499080 2.672362 0.000000 6 H 2.090147 3.040159 2.753070 2.514704 1.073675 7 H 2.137351 2.435928 1.085340 1.752123 3.301024 8 H 2.091451 2.416673 3.482024 3.735312 1.073734 9 C 3.077862 3.774810 2.525498 2.699880 3.375662 10 H 3.774371 4.610679 3.012608 2.801168 3.927205 11 C 3.377630 3.929258 3.384539 3.682860 3.381023 12 H 3.233398 3.504325 3.557478 4.108538 3.334638 13 C 2.526854 3.014026 1.560103 2.170744 3.383371 14 H 2.702166 2.803803 2.171648 3.055436 3.682014 15 H 4.216756 4.834798 4.288039 4.405030 3.939632 16 H 3.447110 3.905695 2.168679 2.538776 4.348531 6 7 8 9 10 6 H 0.000000 7 H 3.674928 0.000000 8 H 1.824154 4.188182 0.000000 9 C 3.230933 3.446423 4.215644 0.000000 10 H 3.501597 3.904849 4.833428 1.076512 0.000000 11 C 3.334152 4.350185 3.939978 1.317104 2.073747 12 H 3.602274 4.419639 3.687141 2.091491 3.041235 13 C 3.556431 2.169176 4.287535 1.507952 2.201226 14 H 4.107806 2.540444 4.404830 2.142085 3.054199 15 H 3.686047 5.304582 4.388333 2.093252 2.418609 16 H 4.418152 2.416389 5.303554 2.137115 2.435904 11 12 13 14 15 11 C 0.000000 12 H 1.073265 0.000000 13 C 2.500562 2.754109 0.000000 14 H 2.672699 2.514787 1.084356 0.000000 15 H 1.073531 1.824024 3.483091 3.735469 0.000000 16 H 3.302550 3.675805 1.085034 1.752365 4.189484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8703259 2.8939502 2.0558627 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 223.4092725662 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) = -231.689068746 A.U. after 9 cycles Convg = 0.4230D-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 -0.000206339 0.001438608 0.000519287 2 1 0.000018114 0.000098015 -0.000000686 3 6 -0.000373934 -0.000498410 -0.000530374 4 1 0.000086425 -0.000145044 -0.000101641 5 6 -0.002848092 -0.000841061 -0.000828053 6 1 -0.000312753 0.000002321 0.000076900 7 1 0.000104940 -0.000119031 -0.000160167 8 1 -0.000228553 0.000128146 -0.000014099 9 6 0.000963647 -0.001242374 0.000937134 10 1 -0.000030014 0.000012941 -0.000056282 11 6 0.002359708 0.001944274 -0.000855886 12 1 0.000249766 -0.000019533 0.000206874 13 6 0.000023311 -0.000783246 0.000872609 14 1 -0.000155310 -0.000083088 -0.000136360 15 1 0.000323017 0.000078729 -0.000052985 16 1 0.000026069 0.000028753 0.000123729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848092 RMS 0.000762733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096340 Magnitude of corrector gradient = 0.0041592833 Magnitude of analytic gradient = 0.0052843714 Magnitude of difference = 0.0035877319 Angle between gradients (degrees)= 42.6101 Pt 26 Step number 13 out of a maximum of 50 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 -1.512839 -0.006404 0.279975 2 1 0 -1.928568 0.134969 1.262889 3 6 0 -0.733522 1.158155 -0.276320 4 1 0 -0.701711 1.109222 -1.358954 5 6 0 -1.655321 -1.165316 -0.329209 6 1 0 -1.241124 -1.346346 -1.302725 7 1 0 -1.214048 2.090983 -0.000783 8 1 0 -2.185091 -1.982367 0.122639 9 6 0 1.513929 0.001803 -0.279153 10 1 0 1.929325 0.145811 -1.261922 11 6 0 1.661007 -1.154869 0.328274 12 1 0 1.247388 -1.339047 1.301877 13 6 0 0.726863 1.162091 0.276461 14 1 0 0.694467 1.113541 1.358772 15 1 0 2.196040 -1.968963 -0.123188 16 1 0 1.202618 2.097739 0.001100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076540 0.000000 3 C 1.507645 2.200956 0.000000 4 H 2.142110 3.054244 1.084206 0.000000 5 C 1.316998 2.073688 2.500206 2.672690 0.000000 6 H 2.091462 3.041258 2.753850 2.514745 1.073343 7 H 2.137085 2.435856 1.084893 1.752419 3.302434 8 H 2.093110 2.418489 3.482685 3.735433 1.073497 9 C 3.077989 3.774442 2.527488 2.702112 3.377695 10 H 3.774799 4.610654 3.014467 2.803556 3.929211 11 C 3.375589 3.927116 3.383694 3.681750 3.380892 12 H 3.230956 3.501563 3.556786 4.107679 3.334118 13 C 2.526194 3.013194 1.561508 2.172142 3.385035 14 H 2.700052 2.801269 2.171329 3.055383 3.682930 15 H 4.215443 4.833232 4.287732 4.404464 3.939705 16 H 3.446576 3.904984 2.169889 2.540350 4.350224 6 7 8 9 10 6 H 0.000000 7 H 3.675733 0.000000 8 H 1.824078 4.189313 0.000000 9 C 3.233500 3.447321 4.216766 0.000000 10 H 3.504274 3.905760 4.834725 1.076628 0.000000 11 C 3.334545 4.348537 3.939481 1.314720 2.071831 12 H 3.602318 4.418223 3.685970 2.090114 3.040214 13 C 3.557957 2.169525 4.288444 1.508127 2.201218 14 H 4.108664 2.538938 4.405057 2.142493 3.054409 15 H 3.686876 5.303474 4.388042 2.091296 2.416634 16 H 4.419677 2.416675 5.304583 2.137382 2.435847 11 12 13 14 15 11 C 0.000000 12 H 1.073734 0.000000 13 C 2.498722 2.752837 0.000000 14 H 2.672417 2.514786 1.083884 0.000000 15 H 1.073698 1.824156 3.481623 3.735339 0.000000 16 H 3.301002 3.674986 1.085174 1.752180 4.188125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8705330 2.8935365 2.0556997 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 223.4024812899 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) = -231.689068325 A.U. after 9 cycles Convg = 0.4140D-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 -0.001022222 -0.001162287 -0.000845703 2 1 0.000035478 0.000003941 0.000038851 3 6 0.000691686 -0.000762313 -0.000664460 4 1 0.000092064 -0.000092794 0.000045547 5 6 -0.002356496 0.001798330 0.000739426 6 1 -0.000280169 -0.000012096 -0.000157167 7 1 -0.000070717 0.000090376 -0.000110980 8 1 -0.000321967 0.000046755 0.000061807 9 6 0.000240445 0.001570711 -0.000622519 10 1 -0.000017730 0.000078260 0.000025057 11 6 0.002857716 -0.000981380 0.000942393 12 1 0.000333648 0.000017368 -0.000114233 13 6 -0.000345299 -0.000489148 0.000317654 14 1 -0.000029222 -0.000155289 0.000192930 15 1 0.000229261 0.000099840 0.000001322 16 1 -0.000036478 -0.000050275 0.000150075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857716 RMS 0.000762108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098137 Magnitude of corrector gradient = 0.0041946539 Magnitude of analytic gradient = 0.0052800421 Magnitude of difference = 0.0036430479 Angle between gradients (degrees)= 43.3663 Pt 26 Step number 14 out of a maximum of 50 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 -1.513892 -0.007277 0.279149 2 1 0 -1.930368 0.134083 1.261824 3 6 0 -0.733159 1.157770 -0.276146 4 1 0 -0.700889 1.109464 -1.358565 5 6 0 -1.654076 -1.164662 -0.328422 6 1 0 -1.239377 -1.346267 -1.301984 7 1 0 -1.215141 2.090501 -0.000974 8 1 0 -2.184446 -1.981972 0.122862 9 6 0 1.512836 0.002634 -0.279986 10 1 0 1.927941 0.146526 -1.262774 11 6 0 1.662165 -1.155521 0.329089 12 1 0 1.249027 -1.339104 1.302524 13 6 0 0.726122 1.162545 0.276310 14 1 0 0.695142 1.113295 1.359049 15 1 0 2.196838 -1.969407 -0.122830 16 1 0 1.201699 2.098221 0.001041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076608 0.000000 3 C 1.508387 2.201499 0.000000 4 H 2.142473 3.054411 1.083976 0.000000 5 C 1.314662 2.071704 2.498902 2.672341 0.000000 6 H 2.090032 3.040068 2.752962 2.514714 1.073675 7 H 2.137380 2.435935 1.085363 1.752124 3.300904 8 H 2.091289 2.416501 3.481870 3.735311 1.073754 9 C 3.077956 3.774932 2.525638 2.699812 3.375538 10 H 3.774572 4.610889 3.012889 2.801281 3.927221 11 C 3.377616 3.929296 3.384554 3.682711 3.380807 12 H 3.233385 3.504353 3.557477 4.108413 3.334430 13 C 2.527084 3.014285 1.560363 2.170713 3.383332 14 H 2.702165 2.803857 2.171609 3.055216 3.681776 15 H 4.216760 4.834850 4.288080 4.404920 3.939470 16 H 3.447448 3.906054 2.169092 2.538900 4.348609 6 7 8 9 10 6 H 0.000000 7 H 3.674859 0.000000 8 H 1.824134 4.188069 0.000000 9 C 3.230896 3.446577 4.215548 0.000000 10 H 3.501695 3.905143 4.833448 1.076517 0.000000 11 C 3.334025 4.350229 3.939793 1.317041 2.073642 12 H 3.602175 4.419663 3.686953 2.091458 3.041180 13 C 3.556450 2.169445 4.287534 1.507905 2.201237 14 H 4.107664 2.540428 4.404641 2.142108 3.054242 15 H 3.685957 5.304650 4.388186 2.093205 2.418460 16 H 4.418283 2.416854 5.303659 2.137117 2.435933 11 12 13 14 15 11 C 0.000000 12 H 1.073295 0.000000 13 C 2.500479 2.754050 0.000000 14 H 2.672729 2.514805 1.084301 0.000000 15 H 1.073553 1.824079 3.483023 3.735520 0.000000 16 H 3.302497 3.675772 1.085097 1.752389 4.189421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8705370 2.8939504 2.0558698 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 223.4104552864 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) = -231.689067475 A.U. after 9 cycles Convg = 0.4020D-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 -0.000154317 0.001652859 0.000642092 2 1 0.000022878 0.000100428 -0.000009119 3 6 -0.000255909 -0.000447219 -0.000494896 4 1 0.000058183 -0.000153522 -0.000144499 5 6 -0.002910539 -0.001069687 -0.000941734 6 1 -0.000301535 0.000001659 0.000080706 7 1 0.000123006 -0.000132883 -0.000162019 8 1 -0.000218323 0.000131596 -0.000020239 9 6 0.000973283 -0.001188138 0.000897449 10 1 -0.000041799 0.000022929 -0.000057093 11 6 0.002373172 0.001857142 -0.000796818 12 1 0.000255030 -0.000022115 0.000184558 13 6 -0.000088174 -0.000743836 0.000836328 14 1 -0.000125882 -0.000092189 -0.000097420 15 1 0.000312060 0.000087382 -0.000042979 16 1 -0.000021132 -0.000004406 0.000125684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910539 RMS 0.000775457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101014 Magnitude of corrector gradient = 0.0041686371 Magnitude of analytic gradient = 0.0053725217 Magnitude of difference = 0.0037248476 Angle between gradients (degrees)= 43.7301 Pt 26 Step number 15 out of a maximum of 50 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 -1.512724 -0.006358 0.280043 2 1 0 -1.928424 0.134987 1.262959 3 6 0 -0.733400 1.158206 -0.276280 4 1 0 -0.701864 1.109256 -1.358977 5 6 0 -1.655300 -1.165388 -0.329243 6 1 0 -1.241012 -1.346375 -1.302731 7 1 0 -1.213902 2.091008 -0.000688 8 1 0 -2.185030 -1.982451 0.122609 9 6 0 1.513863 0.001808 -0.279199 10 1 0 1.929113 0.145831 -1.262022 11 6 0 1.660947 -1.154912 0.328292 12 1 0 1.247336 -1.339066 1.301866 13 6 0 0.726749 1.162110 0.276424 14 1 0 0.694660 1.113573 1.358801 15 1 0 2.195926 -1.969031 -0.123156 16 1 0 1.202345 2.097730 0.000952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076527 0.000000 3 C 1.507664 2.200981 0.000000 4 H 2.142073 3.054210 1.084262 0.000000 5 C 1.317159 2.073808 2.500359 2.672714 0.000000 6 H 2.091565 3.041337 2.753942 2.514750 1.073345 7 H 2.137065 2.435850 1.084874 1.752418 3.302559 8 H 2.093257 2.418633 3.482825 3.735442 1.073487 9 C 3.077832 3.774299 2.527342 2.702185 3.377639 10 H 3.774569 4.610449 3.014227 2.803502 3.929044 11 C 3.375454 3.926961 3.383625 3.681875 3.380822 12 H 3.230815 3.501399 3.556716 4.107767 3.334063 13 C 2.525979 3.013002 1.561260 2.172157 3.385002 14 H 2.700094 2.801319 2.171368 3.055588 3.683133 15 H 4.215299 4.833060 4.287658 4.404576 3.939576 16 H 3.446256 3.904708 2.169486 2.540177 4.350070 6 7 8 9 10 6 H 0.000000 7 H 3.675819 0.000000 8 H 1.824104 4.189434 0.000000 9 C 3.233349 3.447176 4.216698 0.000000 10 H 3.504001 3.905537 4.834558 1.076623 0.000000 11 C 3.334405 4.348445 3.939373 1.314793 2.071943 12 H 3.602201 4.418116 3.685881 2.090156 3.040274 13 C 3.557852 2.169278 4.288401 1.508167 2.201209 14 H 4.108762 2.538936 4.405241 2.142466 3.054360 15 H 3.686684 5.303380 4.387864 2.091356 2.416785 16 H 4.419439 2.416257 5.304431 2.137385 2.435817 11 12 13 14 15 11 C 0.000000 12 H 1.073701 0.000000 13 C 2.498801 2.752895 0.000000 14 H 2.672392 2.514783 1.083940 0.000000 15 H 1.073685 1.824107 3.481694 3.735297 0.000000 16 H 3.301083 3.675047 1.085109 1.752160 4.188216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8701797 2.8937991 2.0557923 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 223.4033286983 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) = -231.689067023 A.U. after 9 cycles Convg = 0.3872D-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 -0.001067392 -0.001348254 -0.000951986 2 1 0.000031403 0.000003113 0.000046654 3 6 0.000576611 -0.000809347 -0.000697906 4 1 0.000117683 -0.000085139 0.000084716 5 6 -0.002310054 0.001993796 0.000836792 6 1 -0.000289150 -0.000012033 -0.000158240 7 1 -0.000086210 0.000101870 -0.000109404 8 1 -0.000327151 0.000047183 0.000065175 9 6 0.000234993 0.001501884 -0.000577157 10 1 -0.000006430 0.000068431 0.000025687 11 6 0.002853722 -0.000884155 0.000873692 12 1 0.000326003 0.000019087 -0.000091255 13 6 -0.000243266 -0.000529542 0.000358759 14 1 -0.000057335 -0.000145796 0.000153235 15 1 0.000235529 0.000095368 -0.000006315 16 1 0.000011044 -0.000016466 0.000147553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853722 RMS 0.000773110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102837 Magnitude of corrector gradient = 0.0041992119 Magnitude of analytic gradient = 0.0053562620 Magnitude of difference = 0.0037559777 Angle between gradients (degrees)= 44.2622 Pt 26 Step number 16 out of a maximum of 50 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 -1.513954 -0.007323 0.279100 2 1 0 -1.930472 0.134038 1.261771 3 6 0 -0.733283 1.157757 -0.276158 4 1 0 -0.700805 1.109500 -1.358524 5 6 0 -1.653972 -1.164621 -0.328394 6 1 0 -1.239338 -1.346233 -1.301977 7 1 0 -1.215275 2.090497 -0.000984 8 1 0 -2.184328 -1.981951 0.122880 9 6 0 1.512869 0.002613 -0.279944 10 1 0 1.928155 0.146463 -1.262667 11 6 0 1.662077 -1.155500 0.329061 12 1 0 1.248896 -1.339081 1.302518 13 6 0 0.726243 1.162556 0.276318 14 1 0 0.694999 1.113336 1.358996 15 1 0 2.196755 -1.969397 -0.122855 16 1 0 1.201987 2.098241 0.001108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076621 0.000000 3 C 1.508367 2.201474 0.000000 4 H 2.142503 3.054432 1.083928 0.000000 5 C 1.314531 2.071616 2.498767 2.672325 0.000000 6 H 2.089951 3.040012 2.752882 2.514724 1.073670 7 H 2.137407 2.435936 1.085376 1.752128 3.300825 8 H 2.091163 2.416387 3.481743 3.735300 1.073757 9 C 3.078032 3.775017 2.525782 2.699793 3.375450 10 H 3.774760 4.611067 3.013166 2.801438 3.927269 11 C 3.377570 3.929283 3.384554 3.682578 3.380609 12 H 3.233311 3.504300 3.557450 4.108287 3.334209 13 C 2.527273 3.014482 1.560599 2.170712 3.383320 14 H 2.702133 2.803850 2.171564 3.055028 3.681581 15 H 4.216712 4.834835 4.288090 4.404808 3.939290 16 H 3.447755 3.906361 2.169483 2.539060 4.348717 6 7 8 9 10 6 H 0.000000 7 H 3.674816 0.000000 8 H 1.824105 4.187988 0.000000 9 C 3.230879 3.446716 4.215451 0.000000 10 H 3.501813 3.905415 4.833467 1.076523 0.000000 11 C 3.333898 4.350240 3.939590 1.316957 2.073525 12 H 3.602048 4.419645 3.686714 2.091413 3.041120 13 C 3.556479 2.169669 4.287528 1.507872 2.201253 14 H 4.107544 2.540381 4.404465 2.142135 3.054282 15 H 3.685837 5.304671 4.387987 2.093131 2.418301 16 H 4.418427 2.417276 5.303765 2.137123 2.435957 11 12 13 14 15 11 C 0.000000 12 H 1.073330 0.000000 13 C 2.500391 2.753986 0.000000 14 H 2.672756 2.514824 1.084246 0.000000 15 H 1.073562 1.824122 3.482940 3.735558 0.000000 16 H 3.302433 3.675737 1.085163 1.752408 4.189344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8706979 2.8939646 2.0558792 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 223.4114574115 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) = -231.689066246 A.U. after 9 cycles Convg = 0.3846D-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 -0.000117542 0.001808305 0.000730720 2 1 0.000026215 0.000099407 -0.000016885 3 6 -0.000143745 -0.000407562 -0.000468600 4 1 0.000035485 -0.000159535 -0.000178285 5 6 -0.002952250 -0.001228580 -0.001020491 6 1 -0.000292482 0.000001965 0.000080573 7 1 0.000134592 -0.000141543 -0.000162865 8 1 -0.000215520 0.000128546 -0.000021749 9 6 0.000974535 -0.001105353 0.000845668 10 1 -0.000052994 0.000032560 -0.000056971 11 6 0.002380594 0.001751439 -0.000718755 12 1 0.000262850 -0.000023337 0.000159147 13 6 -0.000180525 -0.000705398 0.000795311 14 1 -0.000099024 -0.000101395 -0.000058426 15 1 0.000307847 0.000088933 -0.000036652 16 1 -0.000068036 -0.000038452 0.000128259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952250 RMS 0.000781733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104878 Magnitude of corrector gradient = 0.0041780149 Magnitude of analytic gradient = 0.0054160042 Magnitude of difference = 0.0038009508 Angle between gradients (degrees)= 44.3868 Pt 26 Step number 17 out of a maximum of 50 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 -1.512642 -0.006330 0.280085 2 1 0 -1.928361 0.134980 1.262986 3 6 0 -0.733298 1.158246 -0.276242 4 1 0 -0.701966 1.109295 -1.358986 5 6 0 -1.655251 -1.165441 -0.329259 6 1 0 -1.240873 -1.346395 -1.302723 7 1 0 -1.213817 2.091021 -0.000613 8 1 0 -2.184976 -1.982517 0.122581 9 6 0 1.513793 0.001824 -0.279248 10 1 0 1.928913 0.145856 -1.262117 11 6 0 1.660899 -1.154958 0.328320 12 1 0 1.247307 -1.339082 1.301867 13 6 0 0.726649 1.162133 0.276391 14 1 0 0.694840 1.113601 1.358830 15 1 0 2.195852 -1.969097 -0.123116 16 1 0 1.202086 2.097728 0.000815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076515 0.000000 3 C 1.507685 2.201016 0.000000 4 H 2.142048 3.054189 1.084302 0.000000 5 C 1.317260 2.073868 2.500465 2.672735 0.000000 6 H 2.091630 3.041377 2.754001 2.514757 1.073353 7 H 2.137047 2.435848 1.084868 1.752413 3.302638 8 H 2.093359 2.418712 3.482933 3.735460 1.073491 9 C 3.077699 3.774207 2.527199 2.702205 3.377550 10 H 3.774367 4.610296 3.014009 2.803412 3.928861 11 C 3.375357 3.926872 3.383575 3.681979 3.380734 12 H 3.230725 3.501319 3.556665 4.107840 3.334001 13 C 2.525815 3.012887 1.561045 2.172139 3.384945 14 H 2.700169 2.801440 2.171412 3.055749 3.683286 15 H 4.215205 4.832965 4.287615 4.404682 3.939461 16 H 3.445983 3.904504 2.169123 2.539974 4.349895 6 7 8 9 10 6 H 0.000000 7 H 3.675874 0.000000 8 H 1.824136 4.189515 0.000000 9 C 3.233169 3.447062 4.216629 0.000000 10 H 3.503713 3.905356 4.834402 1.076616 0.000000 11 C 3.334251 4.348398 3.939281 1.314885 2.072061 12 H 3.602081 4.418053 3.685822 2.090207 3.040336 13 C 3.557732 2.169094 4.288360 1.508193 2.201196 14 H 4.108823 2.538977 4.405405 2.142436 3.054313 15 H 3.686504 5.303339 4.387733 2.091437 2.416941 16 H 4.419190 2.415912 5.304282 2.137384 2.435791 11 12 13 14 15 11 C 0.000000 12 H 1.073664 0.000000 13 C 2.498886 2.752955 0.000000 14 H 2.672374 2.514780 1.083993 0.000000 15 H 1.073681 1.824070 3.481776 3.735268 0.000000 16 H 3.301171 3.675111 1.085044 1.752144 4.188316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8698845 2.8940403 2.0558781 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 223.4042876523 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) = -231.689065839 A.U. after 9 cycles Convg = 0.3921D-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 -0.001096072 -0.001467087 -0.001020292 2 1 0.000029138 0.000005997 0.000053777 3 6 0.000469963 -0.000842740 -0.000719714 4 1 0.000136677 -0.000080548 0.000112310 5 6 -0.002282600 0.002112752 0.000893175 6 1 -0.000296882 -0.000012840 -0.000154375 7 1 -0.000092698 0.000106437 -0.000108923 8 1 -0.000326314 0.000052569 0.000064535 9 6 0.000238696 0.001406601 -0.000520105 10 1 0.000003809 0.000059241 0.000025116 11 6 0.002852171 -0.000768930 0.000788922 12 1 0.000316974 0.000019532 -0.000066134 13 6 -0.000163754 -0.000567409 0.000403038 14 1 -0.000081951 -0.000136620 0.000115281 15 1 0.000236828 0.000096139 -0.000011050 16 1 0.000056015 0.000016908 0.000144439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852171 RMS 0.000777522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105151 Magnitude of corrector gradient = 0.0042003884 Magnitude of analytic gradient = 0.0053868324 Magnitude of difference = 0.0037871329 Angle between gradients (degrees)= 44.4246 Pt 26 Step number 18 out of a maximum of 50 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 -1.513983 -0.007349 0.279079 2 1 0 -1.930497 0.134022 1.261761 3 6 0 -0.733384 1.157757 -0.276167 4 1 0 -0.700779 1.109532 -1.358500 5 6 0 -1.653903 -1.164600 -0.328386 6 1 0 -1.239317 -1.346209 -1.301978 7 1 0 -1.215336 2.090503 -0.000965 8 1 0 -2.184209 -1.981951 0.122889 9 6 0 1.512907 0.002581 -0.279900 10 1 0 1.928359 0.146399 -1.262566 11 6 0 1.661980 -1.155476 0.329026 12 1 0 1.248729 -1.339064 1.302494 13 6 0 0.726346 1.162564 0.276322 14 1 0 0.694878 1.113385 1.358944 15 1 0 2.196635 -1.969392 -0.122882 16 1 0 1.202250 2.098251 0.001156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.508345 2.201439 0.000000 4 H 2.142519 3.054438 1.083898 0.000000 5 C 1.314466 2.071591 2.498685 2.672314 0.000000 6 H 2.089911 3.039995 2.752835 2.514733 1.073660 7 H 2.137428 2.435929 1.085370 1.752134 3.300794 8 H 2.091088 2.416348 3.481652 3.735284 1.073748 9 C 3.078087 3.775053 2.525920 2.699838 3.375404 10 H 3.774920 4.611197 3.013420 2.801641 3.927342 11 C 3.377490 3.929210 3.384535 3.682477 3.380438 12 H 3.233175 3.504157 3.557394 4.108173 3.333988 13 C 2.527406 3.014599 1.560794 2.170746 3.383335 14 H 2.702077 2.803781 2.171518 3.054893 3.681450 15 H 4.216619 4.834750 4.288072 4.404716 3.939108 16 H 3.448002 3.906587 2.169819 2.539242 4.348840 6 7 8 9 10 6 H 0.000000 7 H 3.674806 0.000000 8 H 1.824071 4.187951 0.000000 9 C 3.230884 3.446815 4.215362 0.000000 10 H 3.501942 3.905635 4.833484 1.076529 0.000000 11 C 3.333779 4.350198 3.939381 1.316856 2.073403 12 H 3.601902 4.419564 3.686439 2.091356 3.041057 13 C 3.556516 2.169812 4.287523 1.507854 2.201272 14 H 4.107459 2.540281 4.404325 2.142164 3.054316 15 H 3.685701 5.304635 4.387751 2.093039 2.418144 16 H 4.418564 2.417599 5.303864 2.137132 2.435970 11 12 13 14 15 11 C 0.000000 12 H 1.073369 0.000000 13 C 2.500300 2.753917 0.000000 14 H 2.672779 2.514844 1.084195 0.000000 15 H 1.073562 1.824154 3.482853 3.735585 0.000000 16 H 3.302362 3.675700 1.085223 1.752420 4.189260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8707977 2.8939954 2.0558924 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 223.4122768289 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) = -231.689065228 A.U. after 9 cycles Convg = 0.4044D-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 -0.000098983 0.001889236 0.000777061 2 1 0.000027369 0.000094702 -0.000023494 3 6 -0.000042096 -0.000384884 -0.000454239 4 1 0.000020536 -0.000162260 -0.000199149 5 6 -0.002971901 -0.001303408 -0.001054246 6 1 -0.000285593 0.000003065 0.000074944 7 1 0.000134828 -0.000140786 -0.000162437 8 1 -0.000219206 0.000120713 -0.000019029 9 6 0.000966255 -0.000996835 0.000783066 10 1 -0.000062457 0.000041377 -0.000055758 11 6 0.002384530 0.001628763 -0.000626109 12 1 0.000272573 -0.000023289 0.000132498 13 6 -0.000247510 -0.000672160 0.000751039 14 1 -0.000076838 -0.000110145 -0.000022119 15 1 0.000308555 0.000085783 -0.000033312 16 1 -0.000110061 -0.000069871 0.000131284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971901 RMS 0.000778338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104663 Magnitude of corrector gradient = 0.0041823832 Magnitude of analytic gradient = 0.0053924826 Magnitude of difference = 0.0037750476 Angle between gradients (degrees)= 44.2316 Pt 26 Step number 19 out of a maximum of 50 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 -1.512599 -0.006324 0.280099 2 1 0 -1.928385 0.134946 1.262968 3 6 0 -0.733222 1.158272 -0.276207 4 1 0 -0.702012 1.109344 -1.358976 5 6 0 -1.655177 -1.165469 -0.329257 6 1 0 -1.240707 -1.346403 -1.302702 7 1 0 -1.213811 2.091023 -0.000560 8 1 0 -2.184919 -1.982565 0.122559 9 6 0 1.513725 0.001848 -0.279296 10 1 0 1.928743 0.145881 -1.262200 11 6 0 1.660868 -1.155005 0.328356 12 1 0 1.247294 -1.339091 1.301877 13 6 0 0.726570 1.162157 0.276362 14 1 0 0.694997 1.113629 1.358854 15 1 0 2.195806 -1.969160 -0.123071 16 1 0 1.201863 2.097731 0.000692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076507 0.000000 3 C 1.507710 2.201061 0.000000 4 H 2.142039 3.054182 1.084322 0.000000 5 C 1.317293 2.073862 2.500518 2.672755 0.000000 6 H 2.091648 3.041374 2.754020 2.514766 1.073367 7 H 2.137033 2.435848 1.084884 1.752406 3.302664 8 H 2.093409 2.418718 3.483001 3.735486 1.073503 9 C 3.077600 3.774177 2.527073 2.702174 3.377435 10 H 3.774213 4.610209 3.013830 2.803301 3.928677 11 C 3.375305 3.926857 3.383551 3.682060 3.380639 12 H 3.230682 3.501319 3.556630 4.107891 3.333929 13 C 2.525716 3.012862 1.560878 2.172088 3.384869 14 H 2.700276 2.801633 2.171458 3.055856 3.683386 15 H 4.215155 4.832941 4.287597 4.404770 3.939353 16 H 3.445783 3.904397 2.168827 2.539753 4.349715 6 7 8 9 10 6 H 0.000000 7 H 3.675894 0.000000 8 H 1.824173 4.189550 0.000000 9 C 3.232960 3.446999 4.216556 0.000000 10 H 3.503421 3.905248 4.834258 1.076609 0.000000 11 C 3.334084 4.348410 3.939199 1.314991 2.072180 12 H 3.601949 4.418039 3.685775 2.090266 3.040396 13 C 3.557596 2.169000 4.288321 1.508205 2.201183 14 H 4.108842 2.539066 4.405538 2.142407 3.054274 15 H 3.686322 5.303356 4.387626 2.091534 2.417093 16 H 4.418941 2.415684 5.304145 2.137376 2.435769 11 12 13 14 15 11 C 0.000000 12 H 1.073627 0.000000 13 C 2.498970 2.753012 0.000000 14 H 2.672364 2.514779 1.084039 0.000000 15 H 1.073682 1.824045 3.481860 3.735253 0.000000 16 H 3.301263 3.675172 1.084986 1.752133 4.188418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8696627 2.8942428 2.0559498 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 223.4052334656 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) = -231.689064927 A.U. after 9 cycles Convg = 0.4078D-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 -0.001106240 -0.001508804 -0.001045205 2 1 0.000029148 0.000012574 0.000059661 3 6 0.000375501 -0.000857798 -0.000727195 4 1 0.000147754 -0.000079864 0.000125557 5 6 -0.002272037 0.002146407 0.000902018 6 1 -0.000304079 -0.000014315 -0.000144840 7 1 -0.000086554 0.000100815 -0.000110012 8 1 -0.000321521 0.000061407 0.000060531 9 6 0.000251807 0.001290245 -0.000454271 10 1 0.000011894 0.000051425 0.000023276 11 6 0.002847839 -0.000640404 0.000694942 12 1 0.000308265 0.000018860 -0.000041157 13 6 -0.000110745 -0.000598280 0.000447097 14 1 -0.000101396 -0.000128682 0.000081988 15 1 0.000236151 0.000099858 -0.000013701 16 1 0.000094214 0.000046558 0.000141311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847839 RMS 0.000772209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102349 Magnitude of corrector gradient = 0.0041947883 Magnitude of analytic gradient = 0.0053500191 Magnitude of difference = 0.0037078971 Angle between gradients (degrees)= 43.6621 Pt 26 Step number 20 out of a maximum of 50 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 -1.513981 -0.007354 0.279084 2 1 0 -1.930448 0.134030 1.261791 3 6 0 -0.733457 1.157767 -0.276171 4 1 0 -0.700814 1.109563 -1.358493 5 6 0 -1.653869 -1.164602 -0.328398 6 1 0 -1.239310 -1.346195 -1.301987 7 1 0 -1.215311 2.090514 -0.000912 8 1 0 -2.184096 -1.981973 0.122887 9 6 0 1.512950 0.002542 -0.279857 10 1 0 1.928537 0.146338 -1.262476 11 6 0 1.661879 -1.155451 0.328986 12 1 0 1.248539 -1.339051 1.302456 13 6 0 0.726427 1.162569 0.276321 14 1 0 0.694791 1.113440 1.358897 15 1 0 2.196496 -1.969393 -0.122907 16 1 0 1.202465 2.098252 0.001176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076637 0.000000 3 C 1.508321 2.201398 0.000000 4 H 2.142522 3.054431 1.083886 0.000000 5 C 1.314468 2.071628 2.498656 2.672309 0.000000 6 H 2.089911 3.040016 2.752819 2.514740 1.073644 7 H 2.137440 2.435912 1.085343 1.752141 3.300812 8 H 2.091070 2.416383 3.481604 3.735265 1.073729 9 C 3.078120 3.775044 2.526045 2.699945 3.375400 10 H 3.775044 4.611273 3.013635 2.801876 3.927429 11 C 3.377381 3.929084 3.384498 3.682416 3.380299 12 H 3.232990 3.503938 3.557312 4.108081 3.333780 13 C 2.527480 3.014636 1.560939 2.170816 3.383374 14 H 2.702008 2.803668 2.171475 3.054822 3.681391 15 H 4.216496 4.834609 4.288035 4.404662 3.938937 16 H 3.448172 3.906720 2.170075 2.539425 4.348963 6 7 8 9 10 6 H 0.000000 7 H 3.674825 0.000000 8 H 1.824034 4.187961 0.000000 9 C 3.230909 3.446860 4.215288 0.000000 10 H 3.502067 3.905784 4.833497 1.076536 0.000000 11 C 3.333670 4.350097 3.939180 1.316744 2.073285 12 H 3.601745 4.419416 3.686152 2.091291 3.040995 13 C 3.556554 2.169859 4.287520 1.507851 2.201293 14 H 4.107415 2.540127 4.404236 2.142194 3.054343 15 H 3.685562 5.304541 4.387501 2.092940 2.418003 16 H 4.418678 2.417790 5.303946 2.137144 2.435973 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 C 2.500212 2.753844 0.000000 14 H 2.672797 2.514863 1.084152 0.000000 15 H 1.073557 1.824175 3.482768 3.735602 0.000000 16 H 3.302288 3.675664 1.085274 1.752425 4.189181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8708355 2.8940412 2.0559094 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 223.4129052459 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) = -231.689064521 A.U. after 9 cycles Convg = 0.4044D-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 -0.000099017 0.001892508 0.000780009 2 1 0.000026268 0.000087095 -0.000028397 3 6 0.000045251 -0.000380822 -0.000451910 4 1 0.000013980 -0.000161597 -0.000205874 5 6 -0.002970701 -0.001294153 -0.001041912 6 1 -0.000280998 0.000004651 0.000064066 7 1 0.000121916 -0.000128909 -0.000160815 8 1 -0.000227742 0.000110241 -0.000013123 9 6 0.000949254 -0.000871616 0.000713777 10 1 -0.000069338 0.000048891 -0.000053494 11 6 0.002387808 0.001495751 -0.000527248 12 1 0.000283045 -0.000022277 0.000107097 13 6 -0.000286849 -0.000646856 0.000706456 14 1 -0.000060837 -0.000117867 0.000008749 15 1 0.000311733 0.000080924 -0.000031888 16 1 -0.000143773 -0.000095964 0.000134507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970701 RMS 0.000764832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098755 Magnitude of corrector gradient = 0.0041787932 Magnitude of analytic gradient = 0.0052989099 Magnitude of difference = 0.0036351679 Angle between gradients (degrees)= 43.1184 Pt 26 Step number 21 out of a maximum of 50 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 -1.512593 -0.006339 0.280087 2 1 0 -1.928484 0.134891 1.262912 3 6 0 -0.733175 1.158286 -0.276176 4 1 0 -0.702010 1.109402 -1.358948 5 6 0 -1.655088 -1.165474 -0.329239 6 1 0 -1.240523 -1.346397 -1.302668 7 1 0 -1.213884 2.091018 -0.000529 8 1 0 -2.184855 -1.982597 0.122543 9 6 0 1.513663 0.001877 -0.279341 10 1 0 1.928614 0.145903 -1.262267 11 6 0 1.660855 -1.155049 0.328398 12 1 0 1.247289 -1.339093 1.301893 13 6 0 0.726516 1.162181 0.276336 14 1 0 0.695127 1.113660 1.358871 15 1 0 2.195772 -1.969222 -0.123027 16 1 0 1.201690 2.097739 0.000586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076502 0.000000 3 C 1.507737 2.201112 0.000000 4 H 2.142046 3.054188 1.084323 0.000000 5 C 1.317261 2.073798 2.500519 2.672774 0.000000 6 H 2.091624 3.041333 2.754001 2.514779 1.073388 7 H 2.137025 2.435850 1.084920 1.752395 3.302642 8 H 2.093407 2.418662 3.483030 3.735519 1.073522 9 C 3.077541 3.774204 2.526970 2.702105 3.377304 10 H 3.774115 4.610190 3.013705 2.803187 3.928508 11 C 3.375299 3.926909 3.383550 3.682120 3.380544 12 H 3.230677 3.501382 3.556605 4.107916 3.333846 13 C 2.525681 3.012919 1.560764 2.172010 3.384780 14 H 2.700407 2.801879 2.171501 3.055904 3.683432 15 H 4.215138 4.832971 4.287598 4.404835 3.939246 16 H 3.445664 3.904385 2.168611 2.539531 4.349543 6 7 8 9 10 6 H 0.000000 7 H 3.675880 0.000000 8 H 1.824209 4.189543 0.000000 9 C 3.232736 3.446993 4.216478 0.000000 10 H 3.503144 3.905221 4.834132 1.076602 0.000000 11 C 3.333914 4.348479 3.939124 1.315101 2.072290 12 H 3.601805 4.418069 3.685726 2.090325 3.040450 13 C 3.557451 2.168997 4.288282 1.508205 2.201172 14 H 4.108820 2.539196 4.405633 2.142382 3.054244 15 H 3.686134 5.303424 4.387525 2.091636 2.417229 16 H 4.418704 2.415584 5.304027 2.137363 2.435750 11 12 13 14 15 11 C 0.000000 12 H 1.073594 0.000000 13 C 2.499051 2.753060 0.000000 14 H 2.672367 2.514781 1.084076 0.000000 15 H 1.073684 1.824029 3.481937 3.735253 0.000000 16 H 3.301351 3.675227 1.084941 1.752129 4.188514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8695192 2.8943977 2.0560037 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 223.4060923964 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) = -231.689064336 A.U. after 9 cycles Convg = 0.3956D-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 -0.001098789 -0.001477527 -0.001029100 2 1 0.000031180 0.000021752 0.000063764 3 6 0.000295869 -0.000853951 -0.000721252 4 1 0.000151185 -0.000082948 0.000124833 5 6 -0.002275540 0.002101281 0.000867183 6 1 -0.000310720 -0.000016140 -0.000130985 7 1 -0.000067671 0.000084490 -0.000112707 8 1 -0.000314677 0.000072100 0.000054205 9 6 0.000272563 0.001163295 -0.000384897 10 1 0.000017255 0.000045467 0.000020367 11 6 0.002837699 -0.000507604 0.000600649 12 1 0.000301241 0.000017443 -0.000018572 13 6 -0.000083938 -0.000619485 0.000487349 14 1 -0.000114753 -0.000122625 0.000055634 15 1 0.000235988 0.000104232 -0.000015171 16 1 0.000123108 0.000070220 0.000138701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837699 RMS 0.000757392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000093941 Magnitude of corrector gradient = 0.0041819111 Magnitude of analytic gradient = 0.0052473671 Magnitude of difference = 0.0035208494 Angle between gradients (degrees)= 41.9772 Pt 26 Step number 22 out of a maximum of 50 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 -1.513953 -0.007340 0.279112 2 1 0 -1.930346 0.134056 1.261850 3 6 0 -0.733503 1.157783 -0.276172 4 1 0 -0.700900 1.109592 -1.358500 5 6 0 -1.653864 -1.164622 -0.328427 6 1 0 -1.239311 -1.346190 -1.302003 7 1 0 -1.215213 2.090527 -0.000827 8 1 0 -2.183997 -1.982014 0.122874 9 6 0 1.512993 0.002501 -0.279817 10 1 0 1.928681 0.146283 -1.262402 11 6 0 1.661779 -1.155425 0.328945 12 1 0 1.248342 -1.339041 1.302408 13 6 0 0.726483 1.162570 0.276316 14 1 0 0.694741 1.113500 1.358858 15 1 0 2.196354 -1.969402 -0.122925 16 1 0 1.202622 2.098246 0.001168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076639 0.000000 3 C 1.508295 2.201355 0.000000 4 H 2.142514 3.054414 1.083891 0.000000 5 C 1.314527 2.071712 2.498672 2.672310 0.000000 6 H 2.089945 3.040066 2.752827 2.514746 1.073625 7 H 2.137441 2.435887 1.085297 1.752149 3.300868 8 H 2.091101 2.416476 3.481594 3.735247 1.073705 9 C 3.078133 3.775001 2.526150 2.700099 3.375429 10 H 3.775129 4.611301 3.013803 2.802124 3.927520 11 C 3.377256 3.928923 3.384446 3.682394 3.380193 12 H 3.232776 3.503672 3.557212 4.108015 3.333593 13 C 2.527499 3.014608 1.561034 2.170911 3.383429 14 H 2.701937 2.803534 2.171443 3.054810 3.681401 15 H 4.216361 4.834438 4.287987 4.404649 3.938791 16 H 3.448265 3.906770 2.170246 2.539593 4.349075 6 7 8 9 10 6 H 0.000000 7 H 3.674869 0.000000 8 H 1.824000 4.188010 0.000000 9 C 3.230946 3.446853 4.215233 0.000000 10 H 3.502174 3.905858 4.833504 1.076543 0.000000 11 C 3.333572 4.349946 3.938998 1.316632 2.073178 12 H 3.601587 4.419215 3.685874 2.091222 3.040938 13 C 3.556587 2.169815 4.287522 1.507860 2.201311 14 H 4.107409 2.539931 4.404202 2.142221 3.054361 15 H 3.685432 5.304406 4.387259 2.092845 2.417888 16 H 4.418759 2.417848 5.304010 2.137155 2.435966 11 12 13 14 15 11 C 0.000000 12 H 1.073441 0.000000 13 C 2.500130 2.753772 0.000000 14 H 2.672808 2.514879 1.084118 0.000000 15 H 1.073553 1.824187 3.482695 3.735614 0.000000 16 H 3.302217 3.675631 1.085313 1.752424 4.189113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8708191 2.8940985 2.0559294 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 223.4133447805 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) = -231.689064111 A.U. after 9 cycles Convg = 0.3811D-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 -0.000115143 0.001828894 0.000746004 2 1 0.000023449 0.000078012 -0.000031251 3 6 0.000116405 -0.000392885 -0.000459354 4 1 0.000014768 -0.000158167 -0.000200165 5 6 -0.002952684 -0.001215322 -0.000991448 6 1 -0.000278657 0.000006392 0.000049700 7 1 0.000097602 -0.000107239 -0.000158341 8 1 -0.000239060 0.000099182 -0.000005438 9 6 0.000926123 -0.000742192 0.000643590 10 1 -0.000073394 0.000054806 -0.000050424 11 6 0.002392778 0.001362233 -0.000431847 12 1 0.000292922 -0.000020763 0.000085241 13 6 -0.000300913 -0.000630042 0.000665009 14 1 -0.000051356 -0.000124163 0.000032335 15 1 0.000315051 0.000076911 -0.000031267 16 1 -0.000167891 -0.000115657 0.000137657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952684 RMS 0.000743700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087932 Magnitude of corrector gradient = 0.0041677562 Magnitude of analytic gradient = 0.0051525051 Magnitude of difference = 0.0033992184 Angle between gradients (degrees)= 41.1016 Pt 26 Step number 23 out of a maximum of 50 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 -1.512619 -0.006369 0.280056 2 1 0 -1.928632 0.134824 1.262834 3 6 0 -0.733154 1.158289 -0.276149 4 1 0 -0.701970 1.109465 -1.358909 5 6 0 -1.654992 -1.165458 -0.329209 6 1 0 -1.240336 -1.346380 -1.302625 7 1 0 -1.214016 2.091008 -0.000515 8 1 0 -2.184783 -1.982615 0.122533 9 6 0 1.513612 0.001907 -0.279381 10 1 0 1.928529 0.145919 -1.262316 11 6 0 1.660857 -1.155089 0.328441 12 1 0 1.247283 -1.339091 1.301912 13 6 0 0.726486 1.162203 0.276314 14 1 0 0.695224 1.113692 1.358879 15 1 0 2.195741 -1.969280 -0.122987 16 1 0 1.201570 2.097749 0.000496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076501 0.000000 3 C 1.507766 2.201162 0.000000 4 H 2.142065 3.054203 1.084309 0.000000 5 C 1.317180 2.073695 2.500481 2.672790 0.000000 6 H 2.091566 3.041266 2.753953 2.514792 1.073411 7 H 2.137024 2.435853 1.084973 1.752384 3.302585 8 H 2.093363 2.418563 3.483024 3.735554 1.073544 9 C 3.077517 3.774273 2.526893 2.702012 3.377171 10 H 3.774070 4.610228 3.013632 2.803084 3.928362 11 C 3.375329 3.927008 3.383568 3.682160 3.380454 12 H 3.230696 3.501484 3.556587 4.107917 3.333753 13 C 2.525701 3.013035 1.560698 2.171917 3.384687 14 H 2.700549 2.802147 2.171536 3.055902 3.683434 15 H 4.215140 4.833033 4.287608 4.404873 3.939138 16 H 3.445618 3.904450 2.168472 2.539321 4.349387 6 7 8 9 10 6 H 0.000000 7 H 3.675843 0.000000 8 H 1.824240 4.189503 0.000000 9 C 3.232513 3.447037 4.216396 0.000000 10 H 3.502898 3.905266 4.834026 1.076595 0.000000 11 C 3.333750 4.348592 3.939054 1.315207 2.072385 12 H 3.601655 4.418132 3.685666 2.090382 3.040496 13 C 3.557307 2.169069 4.288242 1.508195 2.201164 14 H 4.108766 2.539350 4.405691 2.142363 3.054225 15 H 3.685944 5.303526 4.387420 2.091731 2.417342 16 H 4.418490 2.415595 5.303928 2.137347 2.435735 11 12 13 14 15 11 C 0.000000 12 H 1.073566 0.000000 13 C 2.499121 2.753099 0.000000 14 H 2.672380 2.514788 1.084102 0.000000 15 H 1.073684 1.824020 3.482002 3.735264 0.000000 16 H 3.301431 3.675274 1.084908 1.752129 4.188598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8694464 2.8945065 2.0560405 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 223.4068495743 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) = -231.689064014 A.U. after 9 cycles Convg = 0.3646D-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 -0.001077175 -0.001388917 -0.000980784 2 1 0.000034549 0.000031968 0.000065820 3 6 0.000231896 -0.000834637 -0.000705452 4 1 0.000148536 -0.000088835 0.000113183 5 6 -0.002289767 0.001996022 0.000800093 6 1 -0.000316355 -0.000018000 -0.000115153 7 1 -0.000039011 0.000059585 -0.000116645 8 1 -0.000307200 0.000083198 0.000046714 9 6 0.000297811 0.001037565 -0.000317685 10 1 0.000019953 0.000041416 0.000016811 11 6 0.002821569 -0.000380341 0.000514002 12 1 0.000296513 0.000015750 0.000000079 13 6 -0.000079288 -0.000631018 0.000521286 14 1 -0.000122188 -0.000118583 0.000037064 15 1 0.000237682 0.000107579 -0.000016218 16 1 0.000142475 0.000087249 0.000136884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821569 RMS 0.000735983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000081586 Magnitude of corrector gradient = 0.0041641223 Magnitude of analytic gradient = 0.0050990381 Magnitude of difference = 0.0032529936 Angle between gradients (degrees)= 39.5206 Pt 26 Step number 24 out of a maximum of 50 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 -1.513908 -0.007312 0.279153 2 1 0 -1.930215 0.134092 1.261925 3 6 0 -0.733526 1.157804 -0.276169 4 1 0 -0.701017 1.109621 -1.358518 5 6 0 -1.653878 -1.164656 -0.328468 6 1 0 -1.239314 -1.346192 -1.302022 7 1 0 -1.215063 2.090539 -0.000722 8 1 0 -2.183913 -1.982067 0.122852 9 6 0 1.513034 0.002463 -0.279781 10 1 0 1.928791 0.146237 -1.262345 11 6 0 1.661684 -1.155401 0.328907 12 1 0 1.248154 -1.339033 1.302358 13 6 0 0.726518 1.162568 0.276308 14 1 0 0.694724 1.113559 1.358828 15 1 0 2.196222 -1.969417 -0.122935 16 1 0 1.202725 2.098236 0.001139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076638 0.000000 3 C 1.508268 2.201314 0.000000 4 H 2.142498 3.054391 1.083909 0.000000 5 C 1.314625 2.071825 2.498720 2.672318 0.000000 6 H 2.090004 3.040134 2.752852 2.514751 1.073605 7 H 2.137433 2.435859 1.085239 1.752157 3.300950 8 H 2.091171 2.416605 3.481614 3.735234 1.073680 9 C 3.078129 3.774937 2.526234 2.700277 3.375480 10 H 3.775178 4.611292 3.013925 2.802365 3.927606 11 C 3.377124 3.928747 3.384386 3.682402 3.380115 12 H 3.232555 3.503393 3.557105 4.107972 3.333435 13 C 2.527477 3.014538 1.561084 2.171017 3.383492 14 H 2.701871 2.803400 2.171421 3.054845 3.681462 15 H 4.216230 4.834260 4.287939 4.404672 3.938675 16 H 3.448292 3.906758 2.170341 2.539736 4.349171 6 7 8 9 10 6 H 0.000000 7 H 3.674927 0.000000 8 H 1.823972 4.188086 0.000000 9 C 3.230985 3.446803 4.215198 0.000000 10 H 3.502257 3.905870 4.833507 1.076549 0.000000 11 C 3.333485 4.349765 3.938839 1.316528 2.073088 12 H 3.601436 4.418984 3.685622 2.091156 3.040887 13 C 3.556614 2.169704 4.287528 1.507875 2.201327 14 H 4.107433 2.539715 4.404213 2.142244 3.054371 15 H 3.685317 5.304248 4.387045 2.092763 2.417802 16 H 4.418808 2.417801 5.304056 2.137165 2.435952 11 12 13 14 15 11 C 0.000000 12 H 1.073468 0.000000 13 C 2.500057 2.753705 0.000000 14 H 2.672813 2.514892 1.084096 0.000000 15 H 1.073552 1.824193 3.482636 3.735621 0.000000 16 H 3.302156 3.675602 1.085341 1.752419 4.189061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8707618 2.8941636 2.0559513 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 223.4136235230 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) = -231.689063908 A.U. after 9 cycles Convg = 0.3453D-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 -0.000142880 0.001717449 0.000685829 2 1 0.000019654 0.000068834 -0.000032066 3 6 0.000171626 -0.000416098 -0.000473310 4 1 0.000020809 -0.000152945 -0.000185577 5 6 -0.002923445 -0.001089034 -0.000915479 6 1 -0.000278267 0.000008031 0.000034051 7 1 0.000065792 -0.000079050 -0.000155426 8 1 -0.000251215 0.000088999 0.000002724 9 6 0.000900182 -0.000619965 0.000577838 10 1 -0.000074980 0.000059139 -0.000046972 11 6 0.002400557 0.001237413 -0.000347341 12 1 0.000301174 -0.000019182 0.000068171 13 6 -0.000295137 -0.000620435 0.000629343 14 1 -0.000047571 -0.000128927 0.000048318 15 1 0.000316981 0.000075163 -0.000030627 16 1 -0.000183281 -0.000129393 0.000140523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923445 RMS 0.000718840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074480 Magnitude of corrector gradient = 0.0041521665 Magnitude of analytic gradient = 0.0049802727 Magnitude of difference = 0.0031014588 Angle between gradients (degrees)= 38.3717 Pt 26 Step number 25 out of a maximum of 50 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 -1.512665 -0.006408 0.280013 2 1 0 -1.928804 0.134754 1.262744 3 6 0 -0.733152 1.158286 -0.276125 4 1 0 -0.701909 1.109526 -1.358863 5 6 0 -1.654896 -1.165428 -0.329173 6 1 0 -1.240160 -1.346358 -1.302578 7 1 0 -1.214184 2.090996 -0.000516 8 1 0 -2.184707 -1.982623 0.122530 9 6 0 1.513572 0.001936 -0.279415 10 1 0 1.928482 0.145930 -1.262349 11 6 0 1.660867 -1.155123 0.328482 12 1 0 1.247275 -1.339086 1.301930 13 6 0 0.726475 1.162223 0.276296 14 1 0 0.695293 1.113725 1.358879 15 1 0 2.195709 -1.969333 -0.122954 16 1 0 1.201493 2.097760 0.000422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076503 0.000000 3 C 1.507794 2.201209 0.000000 4 H 2.142090 3.054223 1.084285 0.000000 5 C 1.317067 2.073571 2.500415 2.672801 0.000000 6 H 2.091488 3.041184 2.753888 2.514806 1.073434 7 H 2.137029 2.435856 1.085035 1.752374 3.302506 8 H 2.093291 2.418441 3.482994 3.735586 1.073565 9 C 3.077522 3.774368 2.526841 2.701910 3.377041 10 H 3.774067 4.610301 3.013602 2.802996 3.928241 11 C 3.375381 3.927132 3.383598 3.682184 3.380370 12 H 3.230729 3.501602 3.556574 4.107900 3.333654 13 C 2.525759 3.013184 1.560672 2.171819 3.384595 14 H 2.700690 2.802412 2.171562 3.055865 3.683402 15 H 4.215150 4.833110 4.287620 4.404887 3.939029 16 H 3.445628 3.904563 2.168397 2.539134 4.349252 6 7 8 9 10 6 H 0.000000 7 H 3.675792 0.000000 8 H 1.824264 4.189442 0.000000 9 C 3.232305 3.447116 4.216314 0.000000 10 H 3.502690 3.905362 4.833938 1.076589 0.000000 11 C 3.333600 4.348729 3.938987 1.315302 2.072462 12 H 3.601507 4.418213 3.685597 2.090432 3.040534 13 C 3.557172 2.169193 4.288202 1.508179 2.201159 14 H 4.108691 2.539510 4.405716 2.142350 3.054213 15 H 3.685757 5.303643 4.387310 2.091815 2.417430 16 H 4.418306 2.415686 5.303847 2.137331 2.435722 11 12 13 14 15 11 C 0.000000 12 H 1.073546 0.000000 13 C 2.499180 2.753127 0.000000 14 H 2.672400 2.514799 1.084118 0.000000 15 H 1.073680 1.824016 3.482052 3.735281 0.000000 16 H 3.301499 3.675314 1.084887 1.752133 4.188667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8694288 2.8945779 2.0560640 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 223.4075280687 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) = -231.689063856 A.U. after 9 cycles Convg = 0.3255D-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 -0.001046141 -0.001263163 -0.000911618 2 1 0.000038547 0.000041887 0.000065943 3 6 0.000182682 -0.000805341 -0.000684011 4 1 0.000141827 -0.000096272 0.000094627 5 6 -0.002311294 0.001853423 0.000714248 6 1 -0.000320567 -0.000019676 -0.000099459 7 1 -0.000004792 0.000029535 -0.000121263 8 1 -0.000299965 0.000093608 0.000039031 9 6 0.000324258 0.000922392 -0.000256984 10 1 0.000020550 0.000038929 0.000013115 11 6 0.002801249 -0.000265960 0.000439867 12 1 0.000294017 0.000014172 0.000014271 13 6 -0.000091021 -0.000634878 0.000548081 14 1 -0.000124752 -0.000116254 0.000025644 15 1 0.000241434 0.000109079 -0.000017328 16 1 0.000153966 0.000098520 0.000135835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801249 RMS 0.000711792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067775 Magnitude of corrector gradient = 0.0041448136 Magnitude of analytic gradient = 0.0049314399 Magnitude of difference = 0.0029402998 Angle between gradients (degrees)= 36.5195 Pt 26 Step number 26 out of a maximum of 50 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 -1.513852 -0.007277 0.279202 2 1 0 -1.930073 0.134131 1.262006 3 6 0 -0.733532 1.157826 -0.276163 4 1 0 -0.701148 1.109648 -1.358541 5 6 0 -1.653904 -1.164698 -0.328514 6 1 0 -1.239316 -1.346198 -1.302044 7 1 0 -1.214886 2.090551 -0.000608 8 1 0 -2.183847 -1.982127 0.122826 9 6 0 1.513069 0.002429 -0.279752 10 1 0 1.928869 0.146200 -1.262303 11 6 0 1.661597 -1.155381 0.328874 12 1 0 1.247984 -1.339026 1.302309 13 6 0 0.726536 1.162566 0.276298 14 1 0 0.694731 1.113614 1.358807 15 1 0 2.196109 -1.969434 -0.122939 16 1 0 1.202786 2.098225 0.001098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076634 0.000000 3 C 1.508242 2.201278 0.000000 4 H 2.142477 3.054366 1.083933 0.000000 5 C 1.314745 2.071950 2.498788 2.672330 0.000000 6 H 2.090076 3.040209 2.752887 2.514756 1.073586 7 H 2.137418 2.435829 1.085176 1.752164 3.301045 8 H 2.091262 2.416749 3.481653 3.735227 1.073657 9 C 3.078112 3.774863 2.526297 2.700459 3.375541 10 H 3.775198 4.611260 3.014008 2.802586 3.927681 11 C 3.376993 3.928571 3.384323 3.682430 3.380057 12 H 3.232342 3.503122 3.557000 4.107948 3.333305 13 C 2.527425 3.014444 1.561100 2.171124 3.383555 14 H 2.701811 2.803277 2.171409 3.054910 3.681555 15 H 4.216110 4.834091 4.287894 4.404720 3.938586 16 H 3.448275 3.906707 2.170380 2.539856 4.349251 6 7 8 9 10 6 H 0.000000 7 H 3.674993 0.000000 8 H 1.823952 4.188177 0.000000 9 C 3.231021 3.446725 4.215177 0.000000 10 H 3.502318 3.905838 4.833508 1.076554 0.000000 11 C 3.333406 4.349573 3.938706 1.316438 2.073016 12 H 3.601300 4.418746 3.685407 2.091096 3.040845 13 C 3.556632 2.169552 4.287537 1.507894 2.201340 14 H 4.107474 2.539499 4.404257 2.142261 3.054375 15 H 3.685221 5.304086 4.386864 2.092696 2.417742 16 H 4.418833 2.417685 5.304090 2.137174 2.435935 11 12 13 14 15 11 C 0.000000 12 H 1.073488 0.000000 13 C 2.499996 2.753646 0.000000 14 H 2.672814 2.514900 1.084082 0.000000 15 H 1.073555 1.824195 3.482594 3.735625 0.000000 16 H 3.302105 3.675579 1.085360 1.752412 4.189024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8706772 2.8942332 2.0559744 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 223.4137803492 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) = -231.689063806 A.U. after 9 cycles Convg = 0.3059D-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 -0.000177425 0.001578354 0.000610665 2 1 0.000015484 0.000060452 -0.000031154 3 6 0.000212757 -0.000445233 -0.000490893 4 1 0.000029964 -0.000146853 -0.000165852 5 6 -0.002888364 -0.000937126 -0.000826471 6 1 -0.000279370 0.000009432 0.000018906 7 1 0.000030582 -0.000047877 -0.000152381 8 1 -0.000262804 0.000080414 0.000010481 9 6 0.000874417 -0.000512328 0.000520035 10 1 -0.000074798 0.000062160 -0.000043557 11 6 0.002411008 0.001127403 -0.000277366 12 1 0.000307364 -0.000017855 0.000055973 13 6 -0.000275659 -0.000615934 0.000600497 14 1 -0.000048005 -0.000132317 0.000057696 15 1 0.000316983 0.000075928 -0.000029574 16 1 -0.000192135 -0.000138618 0.000142996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888364 RMS 0.000693871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060774 Magnitude of corrector gradient = 0.0041353242 Magnitude of analytic gradient = 0.0048072783 Magnitude of difference = 0.0027772135 Angle between gradients (degrees)= 35.1780 Pt 26 Step number 27 out of a maximum of 50 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 -1.512722 -0.006452 0.279965 2 1 0 -1.928981 0.134686 1.262654 3 6 0 -0.733164 1.158278 -0.276107 4 1 0 -0.701836 1.109583 -1.358816 5 6 0 -1.654804 -1.165391 -0.329134 6 1 0 -1.240001 -1.346333 -1.302532 7 1 0 -1.214365 2.090985 -0.000527 8 1 0 -2.184631 -1.982622 0.122532 9 6 0 1.513542 0.001961 -0.279442 10 1 0 1.928462 0.145937 -1.262369 11 6 0 1.660881 -1.155150 0.328519 12 1 0 1.247264 -1.339082 1.301947 13 6 0 0.726477 1.162240 0.276281 14 1 0 0.695338 1.113757 1.358874 15 1 0 2.195674 -1.969377 -0.122929 16 1 0 1.201449 2.097772 0.000362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076507 0.000000 3 C 1.507820 2.201250 0.000000 4 H 2.142119 3.054244 1.084256 0.000000 5 C 1.316939 2.073442 2.500334 2.672807 0.000000 6 H 2.091400 3.041099 2.753816 2.514818 1.073454 7 H 2.137039 2.435858 1.085100 1.752366 3.302417 8 H 2.093202 2.418311 3.482947 3.735613 1.073585 9 C 3.077544 3.774472 2.526810 2.701809 3.376920 10 H 3.774091 4.610394 3.013602 2.802924 3.928142 11 C 3.375444 3.927263 3.383633 3.682193 3.380292 12 H 3.230769 3.501723 3.556564 4.107871 3.333555 13 C 2.525840 3.013346 1.560673 2.171726 3.384508 14 H 2.700822 2.802657 2.171581 3.055806 3.683348 15 H 4.215163 4.833187 4.287631 4.404881 3.938920 16 H 3.445673 3.904699 2.168366 2.538971 4.349135 6 7 8 9 10 6 H 0.000000 7 H 3.675735 0.000000 8 H 1.824280 4.189372 0.000000 9 C 3.232121 3.447215 4.216235 0.000000 10 H 3.502519 3.905486 4.833865 1.076584 0.000000 11 C 3.333466 4.348874 3.938922 1.315383 2.072523 12 H 3.601367 4.418304 3.685521 2.090476 3.040564 13 C 3.557053 2.169345 4.288164 1.508160 2.201155 14 H 4.108608 2.539667 4.405715 2.142342 3.054208 15 H 3.685581 5.303762 4.387197 2.091883 2.417495 16 H 4.418152 2.415824 5.303779 2.137315 2.435712 11 12 13 14 15 11 C 0.000000 12 H 1.073533 0.000000 13 C 2.499227 2.753147 0.000000 14 H 2.672423 2.514812 1.084125 0.000000 15 H 1.073673 1.824014 3.482087 3.735300 0.000000 16 H 3.301555 3.675348 1.084873 1.752138 4.188721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8694492 2.8946229 2.0560784 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 223.4081577615 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) = -231.689063765 A.U. after 9 cycles Convg = 0.2864D-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 -0.001010267 -0.001118685 -0.000832016 2 1 0.000042735 0.000050741 0.000064505 3 6 0.000146196 -0.000771421 -0.000660236 4 1 0.000132876 -0.000104200 0.000072721 5 6 -0.002337066 0.001693596 0.000621008 6 1 -0.000323240 -0.000021088 -0.000085213 7 1 0.000031275 -0.000002408 -0.000126050 8 1 -0.000293401 0.000102696 0.000031800 9 6 0.000349343 0.000823079 -0.000205093 10 1 0.000019788 0.000037507 0.000009675 11 6 0.002779167 -0.000168169 0.000379816 12 1 0.000293270 0.000012956 0.000024310 13 6 -0.000113695 -0.000633864 0.000568283 14 1 -0.000123851 -0.000115129 0.000019856 15 1 0.000246770 0.000108632 -0.000018710 16 1 0.000160099 0.000105755 0.000135344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779167 RMS 0.000688037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054587 Magnitude of corrector gradient = 0.0041267555 Magnitude of analytic gradient = 0.0047668585 Magnitude of difference = 0.0026148991 Angle between gradients (degrees)= 33.2152 Pt 26 Step number 28 out of a maximum of 50 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 -1.513791 -0.007238 0.279252 2 1 0 -1.929933 0.134169 1.262084 3 6 0 -0.733527 1.157848 -0.276156 4 1 0 -0.701280 1.109673 -1.358566 5 6 0 -1.653934 -1.164743 -0.328560 6 1 0 -1.239316 -1.346208 -1.302065 7 1 0 -1.214702 2.090560 -0.000495 8 1 0 -2.183796 -1.982187 0.122799 9 6 0 1.513097 0.002400 -0.279728 10 1 0 1.928924 0.146171 -1.262273 11 6 0 1.661518 -1.155366 0.328845 12 1 0 1.247836 -1.339020 1.302263 13 6 0 0.726541 1.162563 0.276286 14 1 0 0.694753 1.113663 1.358792 15 1 0 2.196016 -1.969453 -0.122938 16 1 0 1.202819 2.098213 0.001055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076628 0.000000 3 C 1.508216 2.201247 0.000000 4 H 2.142455 3.054341 1.083961 0.000000 5 C 1.314874 2.072075 2.498865 2.672345 0.000000 6 H 2.090154 3.040284 2.752928 2.514762 1.073569 7 H 2.137399 2.435802 1.085113 1.752169 3.301144 8 H 2.091365 2.416894 3.481704 3.735223 1.073636 9 C 3.078085 3.774785 2.526339 2.700632 3.375603 10 H 3.775198 4.611214 3.014061 2.802781 3.927746 11 C 3.376869 3.928403 3.384261 3.682468 3.380013 12 H 3.232147 3.502872 3.556902 4.107939 3.333200 13 C 2.527357 3.014340 1.561093 2.171224 3.383615 14 H 2.701757 2.803166 2.171402 3.054989 3.681660 15 H 4.216006 4.833938 4.287855 4.404784 3.938521 16 H 3.448230 3.906635 2.170384 2.539955 4.349318 6 7 8 9 10 6 H 0.000000 7 H 3.675061 0.000000 8 H 1.823938 4.188271 0.000000 9 C 3.231052 3.446632 4.215168 0.000000 10 H 3.502360 3.905780 4.833508 1.076558 0.000000 11 C 3.333336 4.349384 3.938595 1.316363 2.072959 12 H 3.601181 4.418517 3.685227 2.091045 3.040809 13 C 3.556645 2.169380 4.287549 1.507913 2.201350 14 H 4.107524 2.539293 4.404318 2.142274 3.054374 15 H 3.685143 5.303932 4.386719 2.092646 2.417703 16 H 4.418844 2.417533 5.304116 2.137181 2.435918 11 12 13 14 15 11 C 0.000000 12 H 1.073501 0.000000 13 C 2.499948 2.753597 0.000000 14 H 2.672810 2.514906 1.084075 0.000000 15 H 1.073562 1.824196 3.482565 3.735628 0.000000 16 H 3.302064 3.675560 1.085373 1.752404 4.189000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8705764 2.8943053 2.0559982 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 223.4138563208 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) = -231.689063726 A.U. after 9 cycles Convg = 0.2693D-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 -0.000214553 0.001428022 0.000529488 2 1 0.000011262 0.000053213 -0.000028972 3 6 0.000242374 -0.000476239 -0.000510152 4 1 0.000040534 -0.000140558 -0.000143971 5 6 -0.002851599 -0.000776452 -0.000733847 6 1 -0.000281448 0.000010597 0.000005243 7 1 -0.000005017 -0.000016404 -0.000149388 8 1 -0.000273096 0.000073536 0.000017417 9 6 0.000850879 -0.000422357 0.000471653 10 1 -0.000073591 0.000064251 -0.000040494 11 6 0.002423158 0.001034770 -0.000222217 12 1 0.000311563 -0.000016933 0.000047918 13 6 -0.000247552 -0.000614513 0.000578209 14 1 -0.000051131 -0.000134658 0.000062091 15 1 0.000315203 0.000078775 -0.000028041 16 1 -0.000196986 -0.000145051 0.000145062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851599 RMS 0.000671212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048435 Magnitude of corrector gradient = 0.0041196407 Magnitude of analytic gradient = 0.0046502921 Magnitude of difference = 0.0024538734 Angle between gradients (degrees)= 31.7674 Pt 26 Step number 29 out of a maximum of 50 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 -1.512783 -0.006496 0.279916 2 1 0 -1.929151 0.134626 1.262567 3 6 0 -0.733185 1.158268 -0.276092 4 1 0 -0.701760 1.109632 -1.358771 5 6 0 -1.654717 -1.165352 -0.329095 6 1 0 -1.239863 -1.346307 -1.302487 7 1 0 -1.214547 2.090976 -0.000546 8 1 0 -2.184558 -1.982616 0.122537 9 6 0 1.513519 0.001981 -0.279464 10 1 0 1.928457 0.145941 -1.262381 11 6 0 1.660895 -1.155172 0.328550 12 1 0 1.247250 -1.339077 1.301962 13 6 0 0.726489 1.162254 0.276271 14 1 0 0.695365 1.113785 1.358867 15 1 0 2.195636 -1.969414 -0.122911 16 1 0 1.201424 2.097782 0.000313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076513 0.000000 3 C 1.507844 2.201284 0.000000 4 H 2.142147 3.054265 1.084226 0.000000 5 C 1.316809 2.073317 2.500248 2.672809 0.000000 6 H 2.091310 3.041017 2.753744 2.514828 1.073471 7 H 2.137052 2.435861 1.085164 1.752359 3.302327 8 H 2.093107 2.418183 3.482892 3.735633 1.073603 9 C 3.077577 3.774577 2.526794 2.701713 3.376810 10 H 3.774129 4.610491 3.013621 2.802862 3.928059 11 C 3.375508 3.927390 3.383669 3.682190 3.380219 12 H 3.230810 3.501839 3.556559 4.107836 3.333458 13 C 2.525931 3.013507 1.560694 2.171640 3.384428 14 H 2.700941 2.802876 2.171595 3.055737 3.683282 15 H 4.215173 4.833260 4.287639 4.404858 3.938813 16 H 3.445734 3.904839 2.168362 2.538830 4.349033 6 7 8 9 10 6 H 0.000000 7 H 3.675678 0.000000 8 H 1.824289 4.189298 0.000000 9 C 3.231961 3.447323 4.216160 0.000000 10 H 3.502381 3.905620 4.833802 1.076580 0.000000 11 C 3.333348 4.349017 3.938859 1.315449 2.072570 12 H 3.601241 4.418398 3.685443 2.090513 3.040588 13 C 3.556950 2.169510 4.288127 1.508141 2.201151 14 H 4.108524 2.539817 4.405697 2.142337 3.054206 15 H 3.685420 5.303875 4.387085 2.091935 2.417541 16 H 4.418022 2.415981 5.303721 2.137302 2.435705 11 12 13 14 15 11 C 0.000000 12 H 1.073524 0.000000 13 C 2.499262 2.753161 0.000000 14 H 2.672446 2.514826 1.084127 0.000000 15 H 1.073664 1.824012 3.482109 3.735317 0.000000 16 H 3.301601 3.675377 1.084863 1.752145 4.188762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8694929 2.8946511 2.0560875 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 223.4087644594 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) = -231.689063676 A.U. after 9 cycles Convg = 0.2528D-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 -0.000973230 -0.000969207 -0.000749705 2 1 0.000046885 0.000058298 0.000061999 3 6 0.000119994 -0.000736830 -0.000636133 4 1 0.000122988 -0.000111934 0.000049932 5 6 -0.002364604 0.001530972 0.000528064 6 1 -0.000324516 -0.000022266 -0.000072900 7 1 0.000066796 -0.000033998 -0.000130658 8 1 -0.000287617 0.000110269 0.000025317 9 6 0.000371467 0.000741302 -0.000162588 10 1 0.000018337 0.000036680 0.000006739 11 6 0.002757446 -0.000087654 0.000333105 12 1 0.000293688 0.000012189 0.000030963 13 6 -0.000143213 -0.000630438 0.000583115 14 1 -0.000120800 -0.000114692 0.000017985 15 1 0.000253002 0.000106534 -0.000020396 16 1 0.000163376 0.000110774 0.000135161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757446 RMS 0.000666737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043227 Magnitude of corrector gradient = 0.0041114266 Magnitude of analytic gradient = 0.0046192888 Magnitude of difference = 0.0022997465 Angle between gradients (degrees)= 29.8247 Pt 26 Step number 30 out of a maximum of 50 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 -1.513730 -0.007200 0.279302 2 1 0 -1.929798 0.134203 1.262158 3 6 0 -0.733513 1.157869 -0.276147 4 1 0 -0.701406 1.109696 -1.358590 5 6 0 -1.653964 -1.164789 -0.328604 6 1 0 -1.239314 -1.346220 -1.302086 7 1 0 -1.214521 2.090569 -0.000387 8 1 0 -2.183758 -1.982244 0.122772 9 6 0 1.513118 0.002377 -0.279710 10 1 0 1.928962 0.146147 -1.262251 11 6 0 1.661448 -1.155354 0.328821 12 1 0 1.247709 -1.339015 1.302223 13 6 0 0.726537 1.162561 0.276274 14 1 0 0.694782 1.113705 1.358781 15 1 0 2.195941 -1.969472 -0.122934 16 1 0 1.202837 2.098204 0.001014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076621 0.000000 3 C 1.508193 2.201221 0.000000 4 H 2.142432 3.054317 1.083990 0.000000 5 C 1.315001 2.072194 2.498944 2.672362 0.000000 6 H 2.090232 3.040357 2.752971 2.514768 1.073555 7 H 2.137378 2.435777 1.085053 1.752174 3.301240 8 H 2.091469 2.417032 3.481760 3.735223 1.073618 9 C 3.078050 3.774707 2.526366 2.700787 3.375659 10 H 3.775186 4.611162 3.014093 2.802952 3.927799 11 C 3.376753 3.928247 3.384202 3.682511 3.379978 12 H 3.231972 3.502646 3.556814 4.107939 3.333115 13 C 2.527280 3.014234 1.561070 2.171313 3.383669 14 H 2.701708 2.803066 2.171398 3.055072 3.681767 15 H 4.215917 4.833803 4.287824 4.404854 3.938474 16 H 3.448174 3.906557 2.170369 2.540042 4.349377 6 7 8 9 10 6 H 0.000000 7 H 3.675126 0.000000 8 H 1.823930 4.188364 0.000000 9 C 3.231076 3.446531 4.215164 0.000000 10 H 3.502388 3.905708 4.833509 1.076560 0.000000 11 C 3.333273 4.349205 3.938503 1.316303 2.072916 12 H 3.601078 4.418304 3.685080 2.091002 3.040780 13 C 3.556652 2.169204 4.287561 1.507931 2.201359 14 H 4.107575 2.539102 4.404385 2.142283 3.054370 15 H 3.685080 5.303790 4.386604 2.092610 2.417678 16 H 4.418850 2.417371 5.304141 2.137187 2.435902 11 12 13 14 15 11 C 0.000000 12 H 1.073510 0.000000 13 C 2.499910 2.753557 0.000000 14 H 2.672806 2.514908 1.084074 0.000000 15 H 1.073570 1.824196 3.482549 3.735631 0.000000 16 H 3.302033 3.675546 1.085384 1.752396 4.188986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8704676 2.8943785 2.0560222 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 223.4138883423 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) = -231.689063623 A.U. after 9 cycles Convg = 0.2402D-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 -0.000251430 0.001277926 0.000448460 2 1 0.000007118 0.000047097 -0.000025997 3 6 0.000263088 -0.000506586 -0.000529997 4 1 0.000051429 -0.000134432 -0.000121842 5 6 -0.002815832 -0.000618138 -0.000643636 6 1 -0.000284066 0.000011586 -0.000006594 7 1 -0.000039360 0.000013895 -0.000146527 8 1 -0.000281882 0.000068139 0.000023439 9 6 0.000830697 -0.000350098 0.000432717 10 1 -0.000071963 0.000065767 -0.000037959 11 6 0.002436047 0.000959400 -0.000180320 12 1 0.000314124 -0.000016445 0.000043007 13 6 -0.000214321 -0.000614646 0.000561466 14 1 -0.000055707 -0.000136288 0.000063143 15 1 0.000312108 0.000083041 -0.000026129 16 1 -0.000200050 -0.000150218 0.000146771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815832 RMS 0.000652069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038234 Magnitude of corrector gradient = 0.0041063303 Magnitude of analytic gradient = 0.0045176682 Magnitude of difference = 0.0021493554 Angle between gradients (degrees)= 28.3520 Pt 26 Step number 31 out of a maximum of 50 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 -1.512843 -0.006539 0.279869 2 1 0 -1.929309 0.134572 1.262487 3 6 0 -0.733210 1.158258 -0.276081 4 1 0 -0.701684 1.109673 -1.358729 5 6 0 -1.654636 -1.165312 -0.329058 6 1 0 -1.239744 -1.346283 -1.302446 7 1 0 -1.214723 2.090969 -0.000570 8 1 0 -2.184488 -1.982606 0.122545 9 6 0 1.513503 0.001998 -0.279479 10 1 0 1.928461 0.145944 -1.262387 11 6 0 1.660906 -1.155190 0.328576 12 1 0 1.247236 -1.339074 1.301975 13 6 0 0.726506 1.162266 0.276263 14 1 0 0.695382 1.113810 1.358858 15 1 0 2.195597 -1.969444 -0.122898 16 1 0 1.201408 2.097791 0.000273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076520 0.000000 3 C 1.507866 2.201313 0.000000 4 H 2.142175 3.054286 1.084197 0.000000 5 C 1.316682 2.073200 2.500162 2.672808 0.000000 6 H 2.091224 3.040939 2.753676 2.514836 1.073485 7 H 2.137068 2.435864 1.085224 1.752355 3.302240 8 H 2.093012 2.418062 3.482835 3.735649 1.073619 9 C 3.077615 3.774678 2.526790 2.701625 3.376711 10 H 3.774172 4.610587 3.013648 2.802806 3.927987 11 C 3.375567 3.927509 3.383702 3.682178 3.380149 12 H 3.230849 3.501948 3.556557 4.107798 3.333366 13 C 2.526024 3.013660 1.560727 2.171564 3.384357 14 H 2.701047 2.803069 2.171607 3.055666 3.683211 15 H 4.215180 4.833325 4.287644 4.404824 3.938709 16 H 3.445799 3.904972 2.168372 2.538705 4.348941 6 7 8 9 10 6 H 0.000000 7 H 3.675623 0.000000 8 H 1.824294 4.189225 0.000000 9 C 3.231825 3.447435 4.216090 0.000000 10 H 3.502267 3.905754 4.833747 1.076577 0.000000 11 C 3.333245 4.349152 3.938798 1.315501 2.072606 12 H 3.601129 4.418491 3.685366 2.090543 3.040608 13 C 3.556864 2.169677 4.288092 1.508123 2.201148 14 H 4.108444 2.539958 4.405668 2.142335 3.054207 15 H 3.685273 5.303980 4.386977 2.091973 2.417573 16 H 4.417912 2.416141 5.303667 2.137291 2.435698 11 12 13 14 15 11 C 0.000000 12 H 1.073519 0.000000 13 C 2.499288 2.753171 0.000000 14 H 2.672467 2.514840 1.084126 0.000000 15 H 1.073654 1.824011 3.482121 3.735331 0.000000 16 H 3.301637 3.675401 1.084855 1.752152 4.188793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8695486 2.8946694 2.0560938 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 223.4093538055 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) = -231.689063553 A.U. after 9 cycles Convg = 0.2288D-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 -0.000937455 -0.000823501 -0.000669609 2 1 0.000050940 0.000064657 0.000058878 3 6 0.000101698 -0.000703918 -0.000612651 4 1 0.000112933 -0.000119143 0.000027655 5 6 -0.002392282 0.001374314 0.000439775 6 1 -0.000324679 -0.000023280 -0.000062474 7 1 0.000100665 -0.000064099 -0.000134903 8 1 -0.000282551 0.000116426 0.000019638 9 6 0.000390017 0.000676311 -0.000128927 10 1 0.000016705 0.000036088 0.000004406 11 6 0.002737422 -0.000023124 0.000297851 12 1 0.000294783 0.000011864 0.000035083 13 6 -0.000176944 -0.000626351 0.000593979 14 1 -0.000116600 -0.000114551 0.000018556 15 1 0.000259553 0.000103209 -0.000022331 16 1 0.000165796 0.000115099 0.000135074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737422 RMS 0.000648804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034133 Magnitude of corrector gradient = 0.0040994020 Magnitude of analytic gradient = 0.0044950477 Magnitude of difference = 0.0020086458 Angle between gradients (degrees)= 26.5210 Pt 26 Step number 32 out of a maximum of 50 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 -1.513670 -0.007163 0.279350 2 1 0 -1.929672 0.134234 1.262227 3 6 0 -0.733495 1.157888 -0.276138 4 1 0 -0.701524 1.109715 -1.358613 5 6 0 -1.653991 -1.164833 -0.328644 6 1 0 -1.239311 -1.346234 -1.302106 7 1 0 -1.214348 2.090575 -0.000287 8 1 0 -2.183728 -1.982297 0.122747 9 6 0 1.513132 0.002359 -0.279697 10 1 0 1.928989 0.146129 -1.262235 11 6 0 1.661385 -1.155347 0.328801 12 1 0 1.247601 -1.339011 1.302188 13 6 0 0.726527 1.162560 0.276262 14 1 0 0.694811 1.113741 1.358773 15 1 0 2.195881 -1.969490 -0.122929 16 1 0 1.202851 2.098197 0.000978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076614 0.000000 3 C 1.508172 2.201198 0.000000 4 H 2.142410 3.054294 1.084018 0.000000 5 C 1.315123 2.072305 2.499021 2.672377 0.000000 6 H 2.090307 3.040425 2.753014 2.514775 1.073543 7 H 2.137357 2.435755 1.084997 1.752177 3.301331 8 H 2.091568 2.417160 3.481817 3.735224 1.073603 9 C 3.078011 3.774628 2.526379 2.700925 3.375708 10 H 3.775166 4.611107 3.014111 2.803103 3.927844 11 C 3.376647 3.928103 3.384148 3.682555 3.379947 12 H 3.231816 3.502444 3.556735 4.107945 3.333045 13 C 2.527201 3.014129 1.561036 2.171391 3.383717 14 H 2.701660 2.802975 2.171392 3.055152 3.681868 15 H 4.215842 4.833684 4.287798 4.404926 3.938440 16 H 3.448118 3.906481 2.170348 2.540123 4.349432 6 7 8 9 10 6 H 0.000000 7 H 3.675188 0.000000 8 H 1.823927 4.188452 0.000000 9 C 3.231093 3.446427 4.215163 0.000000 10 H 3.502407 3.905630 4.833509 1.076562 0.000000 11 C 3.333216 4.349040 3.938426 1.316257 2.072883 12 H 3.600990 4.418110 3.684958 2.090967 3.040756 13 C 3.556657 2.169029 4.287573 1.507947 2.201368 14 H 4.107624 2.538925 4.404452 2.142289 3.054366 15 H 3.685030 5.303662 4.386513 2.092585 2.417662 16 H 4.418855 2.417211 5.304166 2.137192 2.435889 11 12 13 14 15 11 C 0.000000 12 H 1.073514 0.000000 13 C 2.499883 2.753526 0.000000 14 H 2.672801 2.514910 1.084075 0.000000 15 H 1.073580 1.824197 3.482541 3.735634 0.000000 16 H 3.302009 3.675534 1.085395 1.752388 4.188978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8703558 2.8944519 2.0560463 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 223.4139001060 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) = -231.689063475 A.U. after 9 cycles Convg = 0.2217D-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 -0.000286121 0.001134694 0.000371152 2 1 0.000003052 0.000041901 -0.000022637 3 6 0.000277194 -0.000535054 -0.000549960 4 1 0.000062078 -0.000128625 -0.000100452 5 6 -0.002782469 -0.000468199 -0.000558975 6 1 -0.000286906 0.000012476 -0.000016667 7 1 -0.000071898 0.000042452 -0.000143812 8 1 -0.000289265 0.000063875 0.000028640 9 6 0.000814191 -0.000293748 0.000402328 10 1 -0.000070329 0.000066994 -0.000036005 11 6 0.002448731 0.000899601 -0.000149331 12 1 0.000315454 -0.000016366 0.000040301 13 6 -0.000178018 -0.000615365 0.000549009 14 1 -0.000060887 -0.000137494 0.000062169 15 1 0.000308176 0.000088151 -0.000023966 16 1 -0.000202983 -0.000155293 0.000148207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782469 RMS 0.000636694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030321 Magnitude of corrector gradient = 0.0040957926 Magnitude of analytic gradient = 0.0044111428 Magnitude of difference = 0.0018734207 Angle between gradients (degrees)= 25.0927 Pt 26 Step number 33 out of a maximum of 50 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 -1.512899 -0.006578 0.279825 2 1 0 -1.929456 0.134525 1.262413 3 6 0 -0.733237 1.158249 -0.276073 4 1 0 -0.701610 1.109708 -1.358692 5 6 0 -1.654562 -1.165274 -0.329022 6 1 0 -1.239642 -1.346261 -1.302409 7 1 0 -1.214891 2.090963 -0.000599 8 1 0 -2.184424 -1.982594 0.122555 9 6 0 1.513492 0.002011 -0.279491 10 1 0 1.928467 0.145945 -1.262391 11 6 0 1.660915 -1.155203 0.328597 12 1 0 1.247223 -1.339072 1.301987 13 6 0 0.726527 1.162275 0.276258 14 1 0 0.695392 1.113831 1.358850 15 1 0 2.195558 -1.969467 -0.122889 16 1 0 1.201394 2.097798 0.000238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076527 0.000000 3 C 1.507884 2.201337 0.000000 4 H 2.142200 3.054305 1.084169 0.000000 5 C 1.316564 2.073092 2.500081 2.672804 0.000000 6 H 2.091144 3.040869 2.753612 2.514842 1.073497 7 H 2.137084 2.435868 1.085280 1.752352 3.302160 8 H 2.092921 2.417949 3.482777 3.735660 1.073632 9 C 3.077653 3.774773 2.526794 2.701544 3.376622 10 H 3.774214 4.610676 3.013678 2.802752 3.927922 11 C 3.375620 3.927616 3.383733 3.682158 3.380082 12 H 3.230886 3.502048 3.556558 4.107759 3.333279 13 C 2.526115 3.013804 1.560768 2.171497 3.384293 14 H 2.701140 2.803242 2.171619 3.055596 3.683140 15 H 4.215183 4.833382 4.287647 4.404782 3.938610 16 H 3.445860 3.905092 2.168386 2.538589 4.348855 6 7 8 9 10 6 H 0.000000 7 H 3.675573 0.000000 8 H 1.824295 4.189156 0.000000 9 C 3.231709 3.447547 4.216026 0.000000 10 H 3.502171 3.905883 4.833697 1.076575 0.000000 11 C 3.333154 4.349279 3.938738 1.315541 2.072634 12 H 3.601031 4.418584 3.685292 2.090568 3.040625 13 C 3.556792 2.169842 4.288060 1.508107 2.201143 14 H 4.108371 2.540093 4.405634 2.142334 3.054208 15 H 3.685140 5.304076 4.386874 2.092000 2.417596 16 H 4.417815 2.416295 5.303614 2.137283 2.435693 11 12 13 14 15 11 C 0.000000 12 H 1.073516 0.000000 13 C 2.499305 2.753177 0.000000 14 H 2.672484 2.514853 1.084123 0.000000 15 H 1.073643 1.824009 3.482123 3.735342 0.000000 16 H 3.301666 3.675423 1.084845 1.752158 4.188815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8696093 2.8946827 2.0560989 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 223.4099303040 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) = -231.689063382 A.U. after 8 cycles Convg = 0.9508D-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 -0.000904420 -0.000686377 -0.000594376 2 1 0.000054946 0.000070035 0.000055481 3 6 0.000089274 -0.000673702 -0.000590053 4 1 0.000103099 -0.000125745 0.000006509 5 6 -0.002419110 0.001228057 0.000358169 6 1 -0.000324019 -0.000024220 -0.000053691 7 1 0.000132662 -0.000092414 -0.000138738 8 1 -0.000278044 0.000121434 0.000014666 9 6 0.000404914 0.000626103 -0.000102996 10 1 0.000015214 0.000035498 0.000002674 11 6 0.002719841 0.000027553 0.000271851 12 1 0.000296183 0.000011935 0.000037428 13 6 -0.000213379 -0.000622590 0.000602080 14 1 -0.000111914 -0.000114445 0.000020492 15 1 0.000265996 0.000099066 -0.000024435 16 1 0.000168757 0.000119813 0.000134939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719841 RMS 0.000634395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027278 Magnitude of corrector gradient = 0.0040905031 Magnitude of analytic gradient = 0.0043952149 Magnitude of difference = 0.0017488559 Angle between gradients (degrees)= 23.4334 Pt 26 Step number 34 out of a maximum of 50 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 -1.513613 -0.007129 0.279394 2 1 0 -1.929553 0.134261 1.262290 3 6 0 -0.733474 1.157906 -0.276129 4 1 0 -0.701632 1.109733 -1.358634 5 6 0 -1.654015 -1.164875 -0.328681 6 1 0 -1.239305 -1.346248 -1.302124 7 1 0 -1.214183 2.090581 -0.000195 8 1 0 -2.183704 -1.982346 0.122724 9 6 0 1.513140 0.002345 -0.279688 10 1 0 1.929010 0.146113 -1.262222 11 6 0 1.661329 -1.155342 0.328784 12 1 0 1.247509 -1.339008 1.302158 13 6 0 0.726513 1.162562 0.276250 14 1 0 0.694839 1.113771 1.358766 15 1 0 2.195833 -1.969506 -0.122922 16 1 0 1.202866 2.098192 0.000950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076607 0.000000 3 C 1.508154 2.201179 0.000000 4 H 2.142389 3.054272 1.084044 0.000000 5 C 1.315235 2.072406 2.499094 2.672392 0.000000 6 H 2.090379 3.040488 2.753056 2.514782 1.073533 7 H 2.137338 2.435736 1.084944 1.752178 3.301416 8 H 2.091662 2.417277 3.481872 3.735226 1.073590 9 C 3.077969 3.774551 2.526382 2.701045 3.375748 10 H 3.775144 4.611053 3.014120 2.803236 3.927882 11 C 3.376550 3.927969 3.384098 3.682598 3.379920 12 H 3.231678 3.502261 3.556665 4.107956 3.332986 13 C 2.527123 3.014027 1.560995 2.171459 3.383757 14 H 2.701615 2.802888 2.171384 3.055227 3.681959 15 H 4.215777 4.833577 4.287776 4.404998 3.938413 16 H 3.448067 3.906412 2.170328 2.540203 4.349487 6 7 8 9 10 6 H 0.000000 7 H 3.675247 0.000000 8 H 1.823925 4.188533 0.000000 9 C 3.231104 3.446322 4.215162 0.000000 10 H 3.502421 3.905551 4.833511 1.076563 0.000000 11 C 3.333165 4.348887 3.938359 1.316221 2.072858 12 H 3.600914 4.417933 3.684857 2.090939 3.040736 13 C 3.556660 2.168857 4.287584 1.507963 2.201377 14 H 4.107669 2.538759 4.404515 2.142293 3.054361 15 H 3.684989 5.303545 4.386440 2.092569 2.417653 16 H 4.418865 2.417062 5.304194 2.137195 2.435878 11 12 13 14 15 11 C 0.000000 12 H 1.073516 0.000000 13 C 2.499864 2.753503 0.000000 14 H 2.672797 2.514911 1.084078 0.000000 15 H 1.073591 1.824199 3.482541 3.735638 0.000000 16 H 3.301992 3.675525 1.085407 1.752382 4.188974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8702443 2.8945252 2.0560703 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 223.4139121215 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) = -231.689063275 A.U. after 8 cycles Convg = 0.8653D-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 -0.000317574 0.001001665 0.000299306 2 1 -0.000000987 0.000037401 -0.000019150 3 6 0.000286531 -0.000561238 -0.000569902 4 1 0.000072244 -0.000123155 -0.000080188 5 6 -0.002752087 -0.000329414 -0.000481168 6 1 -0.000289768 0.000013353 -0.000025207 7 1 -0.000102709 0.000069308 -0.000141225 8 1 -0.000295486 0.000060391 0.000033184 9 6 0.000801251 -0.000250874 0.000379253 10 1 -0.000068942 0.000068123 -0.000034601 11 6 0.002460590 0.000853092 -0.000126921 12 1 0.000315921 -0.000016641 0.000039052 13 6 -0.000139748 -0.000616136 0.000539691 14 1 -0.000066178 -0.000138485 0.000060087 15 1 0.000303810 0.000093668 -0.000021667 16 1 -0.000206866 -0.000161057 0.000149454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752087 RMS 0.000624832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024537 Magnitude of corrector gradient = 0.0040879327 Magnitude of analytic gradient = 0.0043289651 Magnitude of difference = 0.0016309591 Angle between gradients (degrees)= 22.1067 Pt 26 Step number 35 out of a maximum of 50 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 -1.512949 -0.006614 0.279784 2 1 0 -1.929591 0.134485 1.262345 3 6 0 -0.733266 1.158241 -0.276067 4 1 0 -0.701538 1.109736 -1.358659 5 6 0 -1.654494 -1.165240 -0.328990 6 1 0 -1.239555 -1.346241 -1.302376 7 1 0 -1.215052 2.090961 -0.000632 8 1 0 -2.184366 -1.982580 0.122565 9 6 0 1.513484 0.002020 -0.279499 10 1 0 1.928472 0.145945 -1.262394 11 6 0 1.660919 -1.155213 0.328614 12 1 0 1.247209 -1.339071 1.301997 13 6 0 0.726550 1.162283 0.276256 14 1 0 0.695399 1.113848 1.358844 15 1 0 2.195519 -1.969485 -0.122884 16 1 0 1.201378 2.097804 0.000206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076534 0.000000 3 C 1.507900 2.201359 0.000000 4 H 2.142223 3.054323 1.084142 0.000000 5 C 1.316455 2.072995 2.500005 2.672800 0.000000 6 H 2.091070 3.040804 2.753555 2.514846 1.073507 7 H 2.137100 2.435872 1.085333 1.752351 3.302085 8 H 2.092836 2.417844 3.482723 3.735669 1.073644 9 C 3.077689 3.774863 2.526805 2.701470 3.376541 10 H 3.774251 4.610758 3.013708 2.802698 3.927861 11 C 3.375664 3.927714 3.383760 3.682131 3.380016 12 H 3.230919 3.502142 3.556563 4.107720 3.333199 13 C 2.526200 3.013938 1.560813 2.171438 3.384236 14 H 2.701223 2.803397 2.171632 3.055531 3.683072 15 H 4.215181 4.833434 4.287647 4.404734 3.938514 16 H 3.445912 3.905199 2.168398 2.538479 4.348772 6 7 8 9 10 6 H 0.000000 7 H 3.675526 0.000000 8 H 1.824296 4.189091 0.000000 9 C 3.231610 3.447658 4.215968 0.000000 10 H 3.502087 3.906005 4.833650 1.076574 0.000000 11 C 3.333072 4.349397 3.938681 1.315571 2.072656 12 H 3.600945 4.418675 3.685223 2.090588 3.040640 13 C 3.556731 2.170006 4.288032 1.508091 2.201137 14 H 4.108305 2.540225 4.405599 2.142334 3.054209 15 H 3.685020 5.304165 4.386777 2.092017 2.417611 16 H 4.417727 2.416439 5.303561 2.137277 2.435688 11 12 13 14 15 11 C 0.000000 12 H 1.073515 0.000000 13 C 2.499315 2.753181 0.000000 14 H 2.672498 2.514864 1.084118 0.000000 15 H 1.073632 1.824006 3.482119 3.735348 0.000000 16 H 3.301689 3.675442 1.084834 1.752164 4.188831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8696705 2.8946940 2.0561039 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 223.4104950868 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) = -231.689063160 A.U. after 8 cycles Convg = 0.7757D-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 -0.000874821 -0.000559985 -0.000525144 2 1 0.000058963 0.000074686 0.000052047 3 6 0.000081119 -0.000646399 -0.000568315 4 1 0.000093634 -0.000131775 -0.000013341 5 6 -0.002444564 0.001093844 0.000283836 6 1 -0.000322777 -0.000025157 -0.000046253 7 1 0.000163007 -0.000119054 -0.000142178 8 1 -0.000273920 0.000125599 0.000010264 9 6 0.000416382 0.000588253 -0.000083532 10 1 0.000014047 0.000034778 0.000001493 11 6 0.002704960 0.000066721 0.000253044 12 1 0.000297642 0.000012338 0.000038590 13 6 -0.000251713 -0.000619619 0.000608349 14 1 -0.000107123 -0.000114228 0.000023089 15 1 0.000272076 0.000094435 -0.000026632 16 1 0.000173088 0.000125564 0.000134682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704960 RMS 0.000623251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022430 Magnitude of corrector gradient = 0.0040843266 Magnitude of analytic gradient = 0.0043180082 Magnitude of difference = 0.0015238310 Angle between gradients (degrees)= 20.6559 Pt 26 Step number 36 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 8.12399 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 36 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520414 -0.005641 0.277710 2 1 0 -1.926757 0.140936 1.264085 3 6 0 -0.731658 1.151478 -0.282152 4 1 0 -0.691236 1.094043 -1.363982 5 6 0 -1.679859 -1.160826 -0.329194 6 1 0 -1.276015 -1.347420 -1.306358 7 1 0 -1.210898 2.087903 -0.017614 8 1 0 -2.217936 -1.971300 0.125753 9 6 0 1.518854 0.004613 -0.278387 10 1 0 1.925589 0.153212 -1.264217 11 6 0 1.688536 -1.150716 0.329624 12 1 0 1.285997 -1.339471 1.307026 13 6 0 0.723995 1.156622 0.282171 14 1 0 0.683291 1.098085 1.363938 15 1 0 2.231924 -1.957405 -0.126010 16 1 0 1.201008 2.096217 0.019316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076817 0.000000 3 C 1.508146 2.200069 0.000000 4 H 2.142893 3.056413 1.084107 0.000000 5 C 1.314614 2.072216 2.499610 2.670692 0.000000 6 H 2.090304 3.040698 2.754961 2.511180 1.073665 7 H 2.136806 2.438419 1.084686 1.752288 3.297158 8 H 2.091278 2.417049 3.482406 3.734494 1.073951 9 C 3.089741 3.777570 2.525889 2.692558 3.404790 10 H 3.778586 4.607931 3.003656 2.782604 3.949712 11 C 3.407529 3.951192 3.395836 3.683823 3.432233 12 H 3.273307 3.537687 3.577883 4.118946 3.391965 13 C 2.527498 3.003707 1.561221 2.171777 3.394532 14 H 2.693403 2.781808 2.171300 3.054650 3.681556 15 H 4.248814 4.861072 4.297948 4.403268 3.997232 16 H 3.448291 3.893005 2.172237 2.549207 4.362246 6 7 8 9 10 6 H 0.000000 7 H 3.669679 0.000000 8 H 1.824111 4.184711 0.000000 9 C 3.270476 3.443784 4.246311 0.000000 10 H 3.536092 3.890321 4.859462 1.076743 0.000000 11 C 3.391710 4.360727 3.996929 1.316531 2.072861 12 H 3.659747 4.442527 3.751287 2.091487 3.041130 13 C 3.576827 2.168171 4.296896 1.507698 2.200450 14 H 4.117020 2.544873 4.401289 2.142680 3.056680 15 H 3.751125 5.313124 4.456997 2.093133 2.417449 16 H 4.444287 2.412203 5.314621 2.136460 2.438799 11 12 13 14 15 11 C 0.000000 12 H 1.073769 0.000000 13 C 2.501280 2.756203 0.000000 14 H 2.671596 2.511607 1.084114 0.000000 15 H 1.074068 1.824887 3.483910 3.735536 0.000000 16 H 3.297961 3.670064 1.086036 1.752800 4.185183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015173 2.8443541 2.0376095 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 223.0438184189 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) = -231.689446372 A.U. after 9 cycles Convg = 0.8332D-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 0.000182706 0.001652659 0.000777762 2 1 -0.000025395 -0.000023739 -0.000148117 3 6 0.000736816 -0.000374805 -0.000483092 4 1 -0.000033636 -0.000093297 -0.000035363 5 6 -0.002890739 -0.001210968 -0.000814808 6 1 -0.000174424 0.000053107 0.000024513 7 1 -0.000335397 0.000216348 -0.000121008 8 1 -0.000044315 0.000224666 -0.000046722 9 6 0.000965023 -0.000824660 0.000546508 10 1 -0.000148912 0.000061828 0.000032076 11 6 0.002226926 0.000994180 -0.000295473 12 1 0.000275428 0.000004616 -0.000082693 13 6 -0.000287344 -0.000422968 0.000348864 14 1 0.000070743 -0.000146305 0.000046342 15 1 0.000011123 0.000349586 0.000109103 16 1 -0.000528603 -0.000460250 0.000142107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890739 RMS 0.000709779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 50 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 -1.518857 -0.004839 0.278633 2 1 0 -1.926789 0.140962 1.264142 3 6 0 -0.730887 1.152286 -0.281759 4 1 0 -0.691586 1.094079 -1.363760 5 6 0 -1.681127 -1.161423 -0.329986 6 1 0 -1.276053 -1.347114 -1.306731 7 1 0 -1.213451 2.088611 -0.018461 8 1 0 -2.217997 -1.971696 0.125465 9 6 0 1.519559 0.003762 -0.278175 10 1 0 1.924194 0.152566 -1.264725 11 6 0 1.687941 -1.150361 0.329548 12 1 0 1.285148 -1.339091 1.306606 13 6 0 0.723727 1.156153 0.281913 14 1 0 0.685420 1.098384 1.363924 15 1 0 2.229592 -1.957399 -0.125753 16 1 0 1.197145 2.095170 0.016986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076520 0.000000 3 C 1.507937 2.200630 0.000000 4 H 2.142301 3.056146 1.084278 0.000000 5 C 1.316980 2.073114 2.501706 2.671174 0.000000 6 H 2.091420 3.040924 2.755862 2.510833 1.073591 7 H 2.136368 2.438700 1.085770 1.752502 3.298255 8 H 2.093032 2.417584 3.483761 3.734528 1.073409 9 C 3.089026 3.778212 2.526584 2.693780 3.406572 10 H 3.776417 4.607100 3.002518 2.781826 3.949511 11 C 3.405638 3.950603 3.395086 3.683334 3.433035 12 H 3.270994 3.536793 3.576907 4.118088 3.392460 13 C 2.525291 3.003435 1.560014 2.171451 3.395423 14 H 2.693287 2.783928 2.171890 3.055556 3.684645 15 H 4.245808 4.859056 4.296384 4.401984 3.996124 16 H 3.443133 3.890154 2.166931 2.544788 4.360073 6 7 8 9 10 6 H 0.000000 7 H 3.669845 0.000000 8 H 1.824431 4.185202 0.000000 9 C 3.270817 3.447230 4.246726 0.000000 10 H 3.534456 3.891819 4.858277 1.076639 0.000000 11 C 3.391369 4.362354 3.996573 1.315173 2.072471 12 H 3.659146 4.443865 3.750641 2.090390 3.040585 13 C 3.576207 2.170797 4.296702 1.508327 2.200090 14 H 4.118281 2.548971 4.403295 2.142539 3.055965 15 H 3.749227 5.313779 4.454701 2.091299 2.417121 16 H 4.440525 2.410866 5.311720 2.136600 2.438257 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 C 2.500397 2.755255 0.000000 14 H 2.670550 2.510825 1.084229 0.000000 15 H 1.073310 1.823713 3.482531 3.733820 0.000000 16 H 3.297279 3.669470 1.084465 1.752052 4.184452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9005167 2.8448827 2.0378113 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 223.0510510179 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) = -231.689447041 A.U. after 9 cycles Convg = 0.5517D-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 -0.001002293 -0.001301497 -0.000956921 2 1 0.000094976 0.000076449 0.000115938 3 6 -0.000294596 -0.000641420 -0.000480633 4 1 0.000093912 -0.000101852 0.000066246 5 6 -0.001760046 0.001862777 0.000567682 6 1 -0.000299042 -0.000035892 -0.000067861 7 1 0.000387619 -0.000298834 -0.000109288 8 1 -0.000332380 0.000018820 0.000054980 9 6 0.000039277 0.001060457 -0.000319989 10 1 0.000050554 -0.000019000 0.000012263 11 6 0.002306300 -0.000191009 0.000509520 12 1 0.000224141 0.000033437 0.000096596 13 6 -0.000188263 -0.000681746 0.000587803 14 1 -0.000119738 -0.000055139 -0.000050066 15 1 0.000361447 -0.000084481 -0.000114252 16 1 0.000438131 0.000358929 0.000087983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306300 RMS 0.000645469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112468 Magnitude of corrector gradient = 0.0036413656 Magnitude of analytic gradient = 0.0044719424 Magnitude of difference = 0.0032338708 Angle between gradients (degrees)= 45.5673 Pt 27 Step number 2 out of a maximum of 50 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 -1.520211 -0.005952 0.277754 2 1 0 -1.926240 0.140207 1.264167 3 6 0 -0.731850 1.151306 -0.281950 4 1 0 -0.692265 1.094160 -1.363744 5 6 0 -1.679848 -1.160843 -0.329552 6 1 0 -1.275814 -1.347118 -1.306620 7 1 0 -1.210946 2.087466 -0.016963 8 1 0 -2.217524 -1.971305 0.125358 9 6 0 1.518749 0.004684 -0.278433 10 1 0 1.925379 0.152878 -1.264184 11 6 0 1.688639 -1.150438 0.329962 12 1 0 1.285910 -1.338737 1.307233 13 6 0 0.723841 1.156742 0.281910 14 1 0 0.683903 1.098355 1.363677 15 1 0 2.231969 -1.957067 -0.125479 16 1 0 1.200605 2.096202 0.018799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076676 0.000000 3 C 1.507988 2.199856 0.000000 4 H 2.142489 3.055918 1.084025 0.000000 5 C 1.314564 2.072047 2.499400 2.670190 0.000000 6 H 2.090142 3.040416 2.754627 2.510703 1.073594 7 H 2.136563 2.438187 1.084503 1.752000 3.296831 8 H 2.090952 2.416653 3.481929 3.733754 1.073726 9 C 3.089455 3.777026 2.525857 2.693222 3.404716 10 H 3.778212 4.607351 3.003748 2.783520 3.949311 11 C 3.407241 3.950424 3.395767 3.684504 3.432459 12 H 3.272683 3.536528 3.577313 4.119014 3.392113 13 C 2.527378 3.003515 1.561090 2.171969 3.394526 14 H 2.693852 2.782229 2.171462 3.054944 3.682163 15 H 4.248329 4.860079 4.297754 4.403911 3.997240 16 H 3.448036 3.892816 2.172018 2.549210 4.361961 6 7 8 9 10 6 H 0.000000 7 H 3.669303 0.000000 8 H 1.824003 4.184145 0.000000 9 C 3.270187 3.443484 4.245859 0.000000 10 H 3.535452 3.890337 4.858665 1.076575 0.000000 11 C 3.391911 4.360273 3.996723 1.316554 2.072674 12 H 3.659880 4.441469 3.751136 2.091250 3.040726 13 C 3.576500 2.167712 4.296605 1.507680 2.200418 14 H 4.117197 2.544594 4.401651 2.142337 3.056279 15 H 3.751222 5.312597 4.456580 2.092975 2.417130 16 H 4.443629 2.411832 5.314092 2.136355 2.438822 11 12 13 14 15 11 C 0.000000 12 H 1.073641 0.000000 13 C 2.501244 2.755834 0.000000 14 H 2.671167 2.510979 1.084078 0.000000 15 H 1.073910 1.824835 3.483708 3.734930 0.000000 16 H 3.297829 3.669624 1.085872 1.752534 4.184916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9021329 2.8444797 2.0377992 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 223.0567635334 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) = -231.689445872 A.U. after 9 cycles Convg = 0.5625D-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 0.000162576 0.001652018 0.000757939 2 1 -0.000070208 -0.000008595 -0.000053073 3 6 0.000747698 -0.000397007 -0.000458500 4 1 0.000038583 -0.000085743 -0.000092512 5 6 -0.002779263 -0.001147030 -0.000813987 6 1 -0.000190736 0.000036263 -0.000038553 7 1 -0.000417922 0.000326499 -0.000092497 8 1 -0.000136550 0.000087379 -0.000005087 9 6 0.000961526 -0.000880481 0.000621990 10 1 -0.000104833 0.000095743 -0.000081788 11 6 0.002157585 0.001145318 -0.000356597 12 1 0.000267519 -0.000042085 0.000012310 13 6 -0.000231081 -0.000539272 0.000342384 14 1 0.000001445 -0.000133550 0.000075260 15 1 0.000069213 0.000254042 0.000081803 16 1 -0.000475553 -0.000363501 0.000100909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779263 RMS 0.000700454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118213 Magnitude of corrector gradient = 0.0035422201 Magnitude of analytic gradient = 0.0048528894 Magnitude of difference = 0.0033043362 Angle between gradients (degrees)= 42.9137 Pt 27 Step number 3 out of a maximum of 50 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 -1.518781 -0.004927 0.278572 2 1 0 -1.926865 0.140707 1.264085 3 6 0 -0.730960 1.152234 -0.281716 4 1 0 -0.691487 1.094121 -1.363651 5 6 0 -1.680972 -1.161441 -0.330100 6 1 0 -1.276155 -1.347052 -1.306968 7 1 0 -1.213854 2.088557 -0.018444 8 1 0 -2.218106 -1.971726 0.125294 9 6 0 1.519529 0.003783 -0.278115 10 1 0 1.924161 0.152537 -1.264721 11 6 0 1.687817 -1.150218 0.329654 12 1 0 1.285273 -1.338996 1.306831 13 6 0 0.723740 1.156119 0.281881 14 1 0 0.685304 1.098460 1.363829 15 1 0 2.229669 -1.957195 -0.125613 16 1 0 1.197223 2.095197 0.016956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076558 0.000000 3 C 1.507848 2.200653 0.000000 4 H 2.142246 3.056166 1.084213 0.000000 5 C 1.316933 2.073036 2.501590 2.671118 0.000000 6 H 2.091435 3.040914 2.755867 2.510852 1.073591 7 H 2.136323 2.438726 1.085910 1.752527 3.298154 8 H 2.093047 2.417445 3.483731 3.734560 1.073526 9 C 3.088901 3.778196 2.526590 2.693664 3.406415 10 H 3.776294 4.607103 3.002559 2.781723 3.949309 11 C 3.405374 3.950389 3.394928 3.683128 3.432804 12 H 3.271051 3.536832 3.576996 4.118145 3.392592 13 C 2.525260 3.003580 1.560067 2.171287 3.395327 14 H 2.693183 2.784002 2.171754 3.055278 3.684537 15 H 4.245656 4.858933 4.296305 4.401866 3.996017 16 H 3.443202 3.890410 2.167089 2.544692 4.360063 6 7 8 9 10 6 H 0.000000 7 H 3.669821 0.000000 8 H 1.824517 4.185102 0.000000 9 C 3.270955 3.447477 4.246798 0.000000 10 H 3.534484 3.892110 4.858293 1.076683 0.000000 11 C 3.391520 4.362399 3.996608 1.315074 2.072453 12 H 3.659634 4.444109 3.751006 2.090450 3.040679 13 C 3.576295 2.171153 4.296788 1.508230 2.200038 14 H 4.118374 2.549072 4.403385 2.142483 3.055948 15 H 3.749490 5.313891 4.454870 2.091169 2.416996 16 H 4.440659 2.411346 5.311880 2.136578 2.438250 11 12 13 14 15 11 C 0.000000 12 H 1.073570 0.000000 13 C 2.500183 2.755257 0.000000 14 H 2.670412 2.510858 1.084164 0.000000 15 H 1.073352 1.823718 3.482326 3.733702 0.000000 16 H 3.297147 3.669498 1.084546 1.752031 4.184274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9008409 2.8450471 2.0379531 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 223.0558213577 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) = -231.689446017 A.U. after 9 cycles Convg = 0.5641D-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 -0.001027356 -0.001294136 -0.000901609 2 1 0.000117427 0.000084273 0.000094093 3 6 -0.000289368 -0.000536089 -0.000456757 4 1 0.000071814 -0.000112051 0.000017861 5 6 -0.001857838 0.001750945 0.000560692 6 1 -0.000281152 -0.000038387 -0.000057936 7 1 0.000463568 -0.000369416 -0.000120858 8 1 -0.000274382 0.000073647 0.000021027 9 6 0.000017565 0.001146201 -0.000400915 10 1 0.000040779 -0.000028207 0.000043358 11 6 0.002396715 -0.000342164 0.000558068 12 1 0.000211324 0.000049197 0.000071967 13 6 -0.000226797 -0.000557440 0.000579137 14 1 -0.000100920 -0.000065765 -0.000002469 15 1 0.000334992 -0.000075977 -0.000100883 16 1 0.000403630 0.000315368 0.000095226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396715 RMS 0.000651110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000114681 Magnitude of corrector gradient = 0.0036429646 Magnitude of analytic gradient = 0.0045110196 Magnitude of difference = 0.0032327831 Angle between gradients (degrees)= 45.1744 Pt 27 Step number 4 out of a maximum of 50 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 -1.520090 -0.005963 0.277819 2 1 0 -1.925895 0.140175 1.264340 3 6 0 -0.731793 1.151359 -0.281940 4 1 0 -0.692484 1.094206 -1.363785 5 6 0 -1.679867 -1.160879 -0.329617 6 1 0 -1.275837 -1.347088 -1.306705 7 1 0 -1.210688 2.087475 -0.016771 8 1 0 -2.217153 -1.971404 0.125359 9 6 0 1.518630 0.004672 -0.278484 10 1 0 1.925140 0.152807 -1.264289 11 6 0 1.688600 -1.150456 0.330015 12 1 0 1.285824 -1.338687 1.307281 13 6 0 0.723811 1.156772 0.281888 14 1 0 0.684152 1.098420 1.363700 15 1 0 2.231595 -1.957137 -0.125483 16 1 0 1.200436 2.096182 0.018583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076688 0.000000 3 C 1.508024 2.199853 0.000000 4 H 2.142468 3.055899 1.084066 0.000000 5 C 1.314662 2.072189 2.499512 2.670175 0.000000 6 H 2.090214 3.040526 2.754698 2.510672 1.073599 7 H 2.136585 2.438184 1.084421 1.752017 3.296938 8 H 2.090957 2.416790 3.481930 3.733648 1.073606 9 C 3.089241 3.776694 2.525729 2.693323 3.404630 10 H 3.777952 4.607016 3.003566 2.783539 3.949108 11 C 3.407092 3.950097 3.395754 3.684701 3.432461 12 H 3.272476 3.536102 3.577252 4.119134 3.392104 13 C 2.527264 3.003269 1.560998 2.172106 3.394571 14 H 2.693971 2.782166 2.171598 3.055212 3.682436 15 H 4.247926 4.859532 4.297545 4.403899 3.996902 16 H 3.447822 3.892533 2.171754 2.549126 4.361861 6 7 8 9 10 6 H 0.000000 7 H 3.669386 0.000000 8 H 1.823912 4.184217 0.000000 9 C 3.270098 3.443216 4.245473 0.000000 10 H 3.535214 3.890072 4.858187 1.076571 0.000000 11 C 3.391961 4.360083 3.996341 1.316618 2.072740 12 H 3.659932 4.441202 3.750748 2.091283 3.040765 13 C 3.576526 2.167416 4.296424 1.507676 2.200410 14 H 4.117417 2.544474 4.401690 2.142290 3.056234 15 H 3.750936 5.312251 4.455836 2.092946 2.417159 16 H 4.443469 2.411399 5.313809 2.136330 2.438783 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 C 2.501286 2.755831 0.000000 14 H 2.671116 2.510913 1.084110 0.000000 15 H 1.073805 1.824767 3.483647 3.734792 0.000000 16 H 3.297870 3.669653 1.085814 1.752546 4.184906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9018034 2.8447123 2.0379036 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 223.0582005543 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) = -231.689445288 A.U. after 9 cycles Convg = 0.5536D-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 0.000132170 0.001567667 0.000695986 2 1 -0.000071765 -0.000022601 -0.000061490 3 6 0.000710775 -0.000472091 -0.000455701 4 1 0.000064864 -0.000072475 -0.000059899 5 6 -0.002682285 -0.000977728 -0.000771887 6 1 -0.000203017 0.000044653 -0.000040799 7 1 -0.000468724 0.000367900 -0.000091829 8 1 -0.000195944 0.000030032 0.000028742 9 6 0.000996386 -0.000947986 0.000667640 10 1 -0.000103932 0.000090926 -0.000084748 11 6 0.002075152 0.001266224 -0.000382347 12 1 0.000278692 -0.000038673 0.000017104 13 6 -0.000190136 -0.000581930 0.000330958 14 1 -0.000025993 -0.000123131 0.000048772 15 1 0.000121330 0.000201386 0.000055312 16 1 -0.000437575 -0.000332172 0.000104186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682285 RMS 0.000684422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000113058 Magnitude of corrector gradient = 0.0035450926 Magnitude of analytic gradient = 0.0047418131 Magnitude of difference = 0.0031965377 Angle between gradients (degrees)= 42.3810 Pt 27 Step number 5 out of a maximum of 50 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 -1.518812 -0.004988 0.278508 2 1 0 -1.926962 0.140509 1.264008 3 6 0 -0.731036 1.152218 -0.281681 4 1 0 -0.691402 1.094221 -1.363571 5 6 0 -1.680841 -1.161400 -0.330105 6 1 0 -1.276145 -1.346947 -1.307054 7 1 0 -1.214082 2.088538 -0.018409 8 1 0 -2.218152 -1.971727 0.125238 9 6 0 1.519545 0.003768 -0.278067 10 1 0 1.924260 0.152419 -1.264655 11 6 0 1.687730 -1.150179 0.329679 12 1 0 1.285290 -1.338895 1.306921 13 6 0 0.723793 1.156119 0.281843 14 1 0 0.685188 1.098541 1.363752 15 1 0 2.229785 -1.957178 -0.125533 16 1 0 1.197442 2.095213 0.016958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076552 0.000000 3 C 1.507822 2.200669 0.000000 4 H 2.142264 3.056198 1.084169 0.000000 5 C 1.316797 2.072858 2.501461 2.671118 0.000000 6 H 2.091351 3.040797 2.755786 2.510861 1.073609 7 H 2.136322 2.438772 1.085974 1.752518 3.298048 8 H 2.092996 2.417257 3.483695 3.734643 1.073625 9 C 3.088927 3.778240 2.526671 2.693639 3.406288 10 H 3.776358 4.607189 3.002738 2.781809 3.949210 11 C 3.405289 3.950296 3.394882 3.683029 3.432596 12 H 3.271075 3.536812 3.576992 4.118118 3.392535 13 C 2.525363 3.003766 1.560161 2.171174 3.395238 14 H 2.693167 2.784080 2.171640 3.055047 3.684370 15 H 4.245736 4.858977 4.296416 4.401944 3.996011 16 H 3.443442 3.890746 2.167361 2.544716 4.360103 6 7 8 9 10 6 H 0.000000 7 H 3.669743 0.000000 8 H 1.824606 4.185039 0.000000 9 C 3.270952 3.447666 4.246836 0.000000 10 H 3.534472 3.892412 4.858331 1.076683 0.000000 11 C 3.391485 4.362450 3.996580 1.315005 2.072344 12 H 3.659765 4.444171 3.751128 2.090409 3.040610 13 C 3.576267 2.171385 4.296858 1.508188 2.200043 14 H 4.118306 2.549056 4.403391 2.142487 3.055973 15 H 3.749656 5.314086 4.455024 2.091176 2.416887 16 H 4.440733 2.411792 5.312063 2.136570 2.438287 11 12 13 14 15 11 C 0.000000 12 H 1.073580 0.000000 13 C 2.500095 2.755206 0.000000 14 H 2.670420 2.510866 1.084128 0.000000 15 H 1.073447 1.823806 3.482325 3.733788 0.000000 16 H 3.297082 3.669445 1.084622 1.752031 4.184245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9010539 2.8451097 2.0379966 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 223.0580826482 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) = -231.689445461 A.U. after 9 cycles Convg = 0.5289D-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 -0.000987476 -0.001164527 -0.000810775 2 1 0.000119293 0.000100762 0.000099114 3 6 -0.000252520 -0.000472095 -0.000449197 4 1 0.000048793 -0.000123188 -0.000016368 5 6 -0.001945300 0.001548862 0.000475422 6 1 -0.000275242 -0.000044599 -0.000040594 7 1 0.000501738 -0.000402000 -0.000123298 8 1 -0.000226767 0.000120535 -0.000009003 9 6 0.000001944 0.001198397 -0.000455893 10 1 0.000036717 -0.000016787 0.000042365 11 6 0.002470478 -0.000465750 0.000597125 12 1 0.000204647 0.000043113 0.000059727 13 6 -0.000264406 -0.000492848 0.000580298 14 1 -0.000078131 -0.000075725 0.000026629 15 1 0.000288530 -0.000029415 -0.000073012 16 1 0.000357704 0.000275262 0.000097460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470478 RMS 0.000643047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106617 Magnitude of corrector gradient = 0.0036298059 Magnitude of analytic gradient = 0.0044551590 Magnitude of difference = 0.0030719257 Angle between gradients (degrees)= 43.1731 Pt 27 Step number 6 out of a maximum of 50 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 -1.519959 -0.005928 0.277911 2 1 0 -1.925648 0.140205 1.264488 3 6 0 -0.731732 1.151430 -0.281922 4 1 0 -0.692654 1.094267 -1.363814 5 6 0 -1.679905 -1.160931 -0.329669 6 1 0 -1.275844 -1.347058 -1.306751 7 1 0 -1.210554 2.087514 -0.016642 8 1 0 -2.216868 -1.971520 0.125366 9 6 0 1.518562 0.004647 -0.278536 10 1 0 1.924917 0.152781 -1.264412 11 6 0 1.688553 -1.150498 0.330035 12 1 0 1.285710 -1.338694 1.307280 13 6 0 0.723780 1.156796 0.281868 14 1 0 0.684382 1.098500 1.363724 15 1 0 2.231196 -1.957254 -0.125507 16 1 0 1.200205 2.096152 0.018359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076695 0.000000 3 C 1.508042 2.199862 0.000000 4 H 2.142458 3.055893 1.084106 0.000000 5 C 1.314826 2.072361 2.499665 2.670214 0.000000 6 H 2.090305 3.040636 2.754773 2.510665 1.073591 7 H 2.136585 2.438169 1.084388 1.752037 3.297071 8 H 2.091053 2.416979 3.482000 3.733623 1.073517 9 C 3.089070 3.776491 2.525657 2.693432 3.404611 10 H 3.777713 4.606772 3.003393 2.783514 3.948965 11 C 3.406949 3.949881 3.395753 3.684866 3.432466 12 H 3.272254 3.535788 3.577199 4.119220 3.392061 13 C 2.527115 3.003077 1.560898 2.172202 3.394634 14 H 2.694043 2.782163 2.171711 3.055439 3.682725 15 H 4.247538 4.859091 4.297362 4.403871 3.996564 16 H 3.447521 3.892238 2.171416 2.548939 4.361737 6 7 8 9 10 6 H 0.000000 7 H 3.669459 0.000000 8 H 1.823852 4.184327 0.000000 9 C 3.270021 3.443109 4.245210 0.000000 10 H 3.534994 3.889897 4.857831 1.076578 0.000000 11 C 3.391954 4.360014 3.996033 1.316668 2.072840 12 H 3.659889 4.441059 3.750393 2.091315 3.040837 13 C 3.576519 2.167254 4.296308 1.507706 2.200399 14 H 4.117606 2.544472 4.401795 2.142286 3.056209 15 H 3.750601 5.312028 4.455156 2.092921 2.417263 16 H 4.443245 2.411028 5.313547 2.136327 2.438729 11 12 13 14 15 11 C 0.000000 12 H 1.073643 0.000000 13 C 2.501342 2.755850 0.000000 14 H 2.671117 2.510916 1.084142 0.000000 15 H 1.073701 1.824675 3.483613 3.734712 0.000000 16 H 3.297933 3.669714 1.085729 1.752537 4.184942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9013886 2.8449130 2.0379724 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 223.0579291391 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) = -231.689445041 A.U. after 9 cycles Convg = 0.4935D-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 0.000070747 0.001394772 0.000589279 2 1 -0.000067854 -0.000034180 -0.000066118 3 6 0.000657628 -0.000531544 -0.000455418 4 1 0.000086370 -0.000064910 -0.000029219 5 6 -0.002583925 -0.000744023 -0.000676116 6 1 -0.000211949 0.000047244 -0.000051683 7 1 -0.000488276 0.000385179 -0.000091546 8 1 -0.000242783 -0.000008296 0.000054076 9 6 0.001003635 -0.000983411 0.000700254 10 1 -0.000099761 0.000079424 -0.000078715 11 6 0.001999747 0.001369139 -0.000400216 12 1 0.000287981 -0.000031423 0.000022117 13 6 -0.000153097 -0.000626984 0.000329497 14 1 -0.000049351 -0.000115120 0.000022855 15 1 0.000174360 0.000151728 0.000026008 16 1 -0.000383470 -0.000287597 0.000104944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583925 RMS 0.000659522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100866 Magnitude of corrector gradient = 0.0035385935 Magnitude of analytic gradient = 0.0045693028 Magnitude of difference = 0.0029788608 Angle between gradients (degrees)= 40.6724 Pt 27 Step number 7 out of a maximum of 50 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 -1.518892 -0.005056 0.278430 2 1 0 -1.927054 0.140358 1.263934 3 6 0 -0.731109 1.152185 -0.281664 4 1 0 -0.691342 1.094298 -1.363516 5 6 0 -1.680709 -1.161344 -0.330083 6 1 0 -1.276089 -1.346876 -1.307092 7 1 0 -1.214174 2.088504 -0.018355 8 1 0 -2.218145 -1.971715 0.125214 9 6 0 1.519560 0.003766 -0.278028 10 1 0 1.924405 0.152325 -1.264571 11 6 0 1.687655 -1.150154 0.329690 12 1 0 1.285267 -1.338817 1.306974 13 6 0 0.723846 1.156132 0.281821 14 1 0 0.685070 1.098598 1.363696 15 1 0 2.229892 -1.957178 -0.125486 16 1 0 1.197707 2.095249 0.017013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076550 0.000000 3 C 1.507818 2.200671 0.000000 4 H 2.142290 3.056221 1.084130 0.000000 5 C 1.316614 2.072680 2.501300 2.671095 0.000000 6 H 2.091247 3.040690 2.755688 2.510865 1.073632 7 H 2.136336 2.438799 1.085991 1.752501 3.297930 8 H 2.092887 2.417079 3.483616 3.734687 1.073702 9 C 3.088998 3.778287 2.526735 2.693628 3.406157 10 H 3.776495 4.607301 3.002930 2.781948 3.949157 11 C 3.405264 3.950235 3.394841 3.682952 3.432390 12 H 3.271105 3.536780 3.576959 4.118076 3.392412 13 C 2.525519 3.003934 1.560265 2.171109 3.395144 14 H 2.693196 2.784128 2.171553 3.054867 3.684173 15 H 4.245858 4.859048 4.296517 4.402026 3.995999 16 H 3.443767 3.891086 2.167697 2.544852 4.360178 6 7 8 9 10 6 H 0.000000 7 H 3.669675 0.000000 8 H 1.824663 4.184968 0.000000 9 C 3.270911 3.447733 4.246830 0.000000 10 H 3.534484 3.892624 4.858372 1.076679 0.000000 11 C 3.391391 4.362414 3.996505 1.314955 2.072238 12 H 3.659774 4.444123 3.751135 2.090372 3.040534 13 C 3.576232 2.171484 4.296891 1.508157 2.200068 14 H 4.118203 2.548942 4.403330 2.142496 3.056006 15 H 3.749742 5.314190 4.455120 2.091206 2.416783 16 H 4.440850 2.412150 5.312246 2.136572 2.438340 11 12 13 14 15 11 C 0.000000 12 H 1.073590 0.000000 13 C 2.500035 2.755160 0.000000 14 H 2.670437 2.510866 1.084098 0.000000 15 H 1.073542 1.823904 3.482351 3.733886 0.000000 16 H 3.297037 3.669397 1.084716 1.752046 4.184241 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9012794 2.8451508 2.0380287 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 223.0601857191 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) = -231.689445177 A.U. after 9 cycles Convg = 0.4326D-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 -0.000917965 -0.000966696 -0.000689058 2 1 0.000115767 0.000111976 0.000099426 3 6 -0.000200680 -0.000420923 -0.000441311 4 1 0.000030453 -0.000130964 -0.000044966 5 6 -0.002031506 0.001299110 0.000357383 6 1 -0.000271891 -0.000045963 -0.000020974 7 1 0.000510353 -0.000411346 -0.000125154 8 1 -0.000190201 0.000155327 -0.000032301 9 6 -0.000000049 0.001229501 -0.000490101 10 1 0.000030728 -0.000003177 0.000037280 11 6 0.002530433 -0.000566161 0.000622596 12 1 0.000200913 0.000035587 0.000048879 13 6 -0.000291935 -0.000446201 0.000572178 14 1 -0.000058231 -0.000085061 0.000050488 15 1 0.000243792 0.000018538 -0.000044034 16 1 0.000300020 0.000226452 0.000099670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530433 RMS 0.000629037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000093495 Magnitude of corrector gradient = 0.0036088620 Magnitude of analytic gradient = 0.0043580951 Magnitude of difference = 0.0028394625 Angle between gradients (degrees)= 40.4007 Pt 27 Step number 8 out of a maximum of 50 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 -1.519821 -0.005870 0.278005 2 1 0 -1.925495 0.140241 1.264591 3 6 0 -0.731669 1.151508 -0.281893 4 1 0 -0.692772 1.094336 -1.363824 5 6 0 -1.679953 -1.160992 -0.329724 6 1 0 -1.275818 -1.347030 -1.306782 7 1 0 -1.210529 2.087568 -0.016558 8 1 0 -2.216675 -1.971631 0.125354 9 6 0 1.518523 0.004614 -0.278576 10 1 0 1.924736 0.152758 -1.264516 11 6 0 1.688498 -1.150542 0.330049 12 1 0 1.285569 -1.338711 1.307264 13 6 0 0.723757 1.156804 0.281843 14 1 0 0.684596 1.098586 1.363737 15 1 0 2.230836 -1.957372 -0.125511 16 1 0 1.199951 2.096106 0.018126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076695 0.000000 3 C 1.508043 2.199885 0.000000 4 H 2.142444 3.055891 1.084139 0.000000 5 C 1.315022 2.072520 2.499837 2.670280 0.000000 6 H 2.090405 3.040726 2.754848 2.510670 1.073581 7 H 2.136566 2.438155 1.084398 1.752058 3.297208 8 H 2.091201 2.417157 3.482109 3.733642 1.073453 9 C 3.088920 3.776377 2.525617 2.693527 3.404630 10 H 3.777499 4.606605 3.003254 2.783484 3.948867 11 C 3.406800 3.949738 3.395749 3.684987 3.432473 12 H 3.272010 3.535541 3.577130 4.119255 3.391995 13 C 2.526949 3.002954 1.560799 2.172252 3.394704 14 H 2.694084 2.782234 2.171797 3.055610 3.683014 15 H 4.247188 4.858750 4.297212 4.403843 3.996272 16 H 3.447173 3.891978 2.171044 2.548673 4.361598 6 7 8 9 10 6 H 0.000000 7 H 3.669524 0.000000 8 H 1.823828 4.184443 0.000000 9 C 3.269938 3.443121 4.245045 0.000000 10 H 3.534784 3.889830 4.857576 1.076583 0.000000 11 C 3.391901 4.360029 3.995805 1.316700 2.072929 12 H 3.659783 4.440991 3.750094 2.091334 3.040899 13 C 3.576482 2.167217 4.296246 1.507735 2.200383 14 H 4.117758 2.544563 4.401953 2.142289 3.056182 15 H 3.750272 5.311912 4.454603 2.092895 2.417370 16 H 4.442972 2.410745 5.313314 2.136319 2.438665 11 12 13 14 15 11 C 0.000000 12 H 1.073643 0.000000 13 C 2.501378 2.755852 0.000000 14 H 2.671124 2.510931 1.084166 0.000000 15 H 1.073611 1.824586 3.483579 3.734648 0.000000 16 H 3.297983 3.669765 1.085631 1.752514 4.184978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9009921 2.8450888 2.0380234 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 223.0572073828 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) = -231.689444948 A.U. after 9 cycles Convg = 0.4238D-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 -0.000011525 0.001169924 0.000459381 2 1 -0.000060668 -0.000039631 -0.000063917 3 6 0.000595503 -0.000574696 -0.000456081 4 1 0.000102652 -0.000061162 -0.000004670 5 6 -0.002486084 -0.000482679 -0.000558300 6 1 -0.000221138 0.000045806 -0.000063081 7 1 -0.000481172 0.000381852 -0.000091816 8 1 -0.000278209 -0.000032546 0.000072026 9 6 0.000997501 -0.000999285 0.000718790 10 1 -0.000093376 0.000068306 -0.000072610 11 6 0.001937713 0.001444996 -0.000408117 12 1 0.000296032 -0.000024364 0.000026955 13 6 -0.000127980 -0.000660456 0.000334867 14 1 -0.000068439 -0.000108625 0.000002330 15 1 0.000220785 0.000108883 -0.000000648 16 1 -0.000321596 -0.000236323 0.000104891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486084 RMS 0.000632214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000086047 Magnitude of corrector gradient = 0.0035298316 Magnitude of analytic gradient = 0.0043801092 Magnitude of difference = 0.0027212596 Angle between gradients (degrees)= 38.3810 Pt 27 Step number 9 out of a maximum of 50 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 -1.518993 -0.005133 0.278349 2 1 0 -1.927120 0.140244 1.263879 3 6 0 -0.731179 1.152141 -0.281657 4 1 0 -0.691319 1.094355 -1.363481 5 6 0 -1.680576 -1.161281 -0.330050 6 1 0 -1.276014 -1.346830 -1.307099 7 1 0 -1.214161 2.088457 -0.018274 8 1 0 -2.218088 -1.971697 0.125205 9 6 0 1.519569 0.003775 -0.277999 10 1 0 1.924557 0.152262 -1.264490 11 6 0 1.687596 -1.150134 0.329696 12 1 0 1.285229 -1.338757 1.307004 13 6 0 0.723889 1.156155 0.281806 14 1 0 0.684965 1.098640 1.363654 15 1 0 2.229975 -1.957181 -0.125457 16 1 0 1.197974 2.095297 0.017086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076555 0.000000 3 C 1.507827 2.200657 0.000000 4 H 2.142318 3.056232 1.084100 0.000000 5 C 1.316411 2.072525 2.501124 2.671049 0.000000 6 H 2.091133 3.040601 2.755583 2.510863 1.073649 7 H 2.136358 2.438803 1.085969 1.752479 3.297809 8 H 2.092740 2.416926 3.483504 3.734687 1.073756 9 C 3.089088 3.778316 2.526781 2.693634 3.406023 10 H 3.776661 4.607408 3.003107 2.782112 3.949121 11 C 3.405273 3.950182 3.394804 3.682910 3.432197 12 H 3.271138 3.536734 3.576915 4.118042 3.392262 13 C 2.525693 3.004062 1.560362 2.171084 3.395045 14 H 2.693257 2.784145 2.171491 3.054741 3.683973 15 H 4.245976 4.859102 4.296593 4.402106 3.995963 16 H 3.444122 3.891393 2.168046 2.545050 4.360259 6 7 8 9 10 6 H 0.000000 7 H 3.669618 0.000000 8 H 1.824680 4.184891 0.000000 9 C 3.270852 3.447700 4.246781 0.000000 10 H 3.534509 3.892744 4.858392 1.076675 0.000000 11 C 3.391280 4.362310 3.996393 1.314927 2.072153 12 H 3.659723 4.443997 3.751066 2.090345 3.040471 13 C 3.576195 2.171468 4.296884 1.508133 2.200099 14 H 4.118093 2.548753 4.403231 2.142503 3.056037 15 H 3.749769 5.314202 4.455144 2.091242 2.416697 16 H 4.440983 2.412404 5.312402 2.136578 2.438390 11 12 13 14 15 11 C 0.000000 12 H 1.073596 0.000000 13 C 2.499999 2.755126 0.000000 14 H 2.670454 2.510862 1.084075 0.000000 15 H 1.073622 1.823990 3.482386 3.733972 0.000000 16 H 3.297011 3.669364 1.084814 1.752071 4.184247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9014996 2.8451858 2.0380587 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 223.0623038748 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) = -231.689445000 A.U. after 9 cycles Convg = 0.4472D-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 -0.000832508 -0.000731873 -0.000552340 2 1 0.000108969 0.000116692 0.000094182 3 6 -0.000142252 -0.000384391 -0.000434878 4 1 0.000017318 -0.000135289 -0.000067078 5 6 -0.002114666 0.001033999 0.000229791 6 1 -0.000267565 -0.000044006 -0.000006259 7 1 0.000495370 -0.000401833 -0.000126416 8 1 -0.000164733 0.000177200 -0.000048104 9 6 0.000007976 0.001241090 -0.000507864 10 1 0.000023442 0.000008760 0.000032496 11 6 0.002574173 -0.000635948 0.000634100 12 1 0.000198434 0.000028616 0.000041261 13 6 -0.000306959 -0.000414316 0.000559411 14 1 -0.000042744 -0.000092789 0.000068640 15 1 0.000207379 0.000059224 -0.000019115 16 1 0.000238365 0.000174864 0.000102175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574173 RMS 0.000614289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079077 Magnitude of corrector gradient = 0.0035858085 Magnitude of analytic gradient = 0.0042559170 Magnitude of difference = 0.0025908376 Angle between gradients (degrees)= 37.3646 Pt 27 Step number 10 out of a maximum of 50 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 -1.519684 -0.005802 0.278092 2 1 0 -1.925416 0.140270 1.264654 3 6 0 -0.731611 1.151586 -0.281859 4 1 0 -0.692848 1.094407 -1.363820 5 6 0 -1.680000 -1.161057 -0.329779 6 1 0 -1.275768 -1.347008 -1.306806 7 1 0 -1.210589 2.087629 -0.016511 8 1 0 -2.216555 -1.971732 0.125331 9 6 0 1.518505 0.004578 -0.278603 10 1 0 1.924599 0.152731 -1.264593 11 6 0 1.688435 -1.150580 0.330059 12 1 0 1.285415 -1.338730 1.307241 13 6 0 0.723745 1.156802 0.281818 14 1 0 0.684783 1.098671 1.363740 15 1 0 2.230535 -1.957478 -0.125500 16 1 0 1.199709 2.096053 0.017904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076689 0.000000 3 C 1.508029 2.199916 0.000000 4 H 2.142427 3.055892 1.084163 0.000000 5 C 1.315227 2.072655 2.500011 2.670361 0.000000 6 H 2.090510 3.040797 2.754922 2.510688 1.073575 7 H 2.136536 2.438148 1.084438 1.752081 3.297339 8 H 2.091374 2.417307 3.482237 3.733692 1.073410 9 C 3.088788 3.776327 2.525601 2.693604 3.404668 10 H 3.777314 4.606502 3.003154 2.783456 3.948804 11 C 3.406647 3.949643 3.395738 3.685064 3.432471 12 H 3.271762 3.535349 3.577053 4.119253 3.391916 13 C 2.526784 3.002891 1.560712 2.172269 3.394777 14 H 2.694099 2.782353 2.171859 3.055727 3.683284 15 H 4.246890 4.858498 4.297097 4.403817 3.996036 16 H 3.446824 3.891770 2.170685 2.548377 4.361465 6 7 8 9 10 6 H 0.000000 7 H 3.669584 0.000000 8 H 1.823836 4.184555 0.000000 9 C 3.269854 3.443218 4.244954 0.000000 10 H 3.534593 3.889852 4.857405 1.076586 0.000000 11 C 3.391815 4.360097 3.995641 1.316714 2.072994 12 H 3.659641 4.440979 3.749853 2.091342 3.040945 13 C 3.576429 2.167277 4.296228 1.507758 2.200363 14 H 4.117879 2.544713 4.402135 2.142294 3.056155 15 H 3.749975 5.311884 4.454181 2.092867 2.417459 16 H 4.442692 2.410558 5.313123 2.136309 2.438599 11 12 13 14 15 11 C 0.000000 12 H 1.073644 0.000000 13 C 2.501393 2.755839 0.000000 14 H 2.671132 2.510951 1.084183 0.000000 15 H 1.073541 1.824514 3.483542 3.734600 0.000000 16 H 3.298018 3.669806 1.085534 1.752483 4.185007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9006384 2.8452425 2.0380627 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 223.0563134851 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) = -231.689444860 A.U. after 9 cycles Convg = 0.4745D-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 -0.000103023 0.000923667 0.000322035 2 1 -0.000051659 -0.000039587 -0.000056591 3 6 0.000533029 -0.000601452 -0.000456257 4 1 0.000114021 -0.000060517 0.000013451 5 6 -0.002394320 -0.000221090 -0.000436318 6 1 -0.000231245 0.000042149 -0.000070975 7 1 -0.000454941 0.000363090 -0.000092632 8 1 -0.000302852 -0.000045228 0.000083154 9 6 0.000983129 -0.000998407 0.000724097 10 1 -0.000086000 0.000059228 -0.000067629 11 6 0.001892789 0.001490162 -0.000406431 12 1 0.000302802 -0.000018154 0.000030253 13 6 -0.000115478 -0.000680001 0.000343469 14 1 -0.000082829 -0.000103881 -0.000012269 15 1 0.000256758 0.000075834 -0.000021887 16 1 -0.000260181 -0.000185812 0.000104532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394320 RMS 0.000607033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071687 Magnitude of corrector gradient = 0.0035219727 Magnitude of analytic gradient = 0.0042056499 Magnitude of difference = 0.0024718545 Angle between gradients (degrees)= 35.9503 Pt 27 Step number 11 out of a maximum of 50 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 -1.519101 -0.005211 0.278272 2 1 0 -1.927158 0.140162 1.263841 3 6 0 -0.731240 1.152093 -0.281657 4 1 0 -0.691326 1.094397 -1.363462 5 6 0 -1.680447 -1.161220 -0.330013 6 1 0 -1.275935 -1.346801 -1.307088 7 1 0 -1.214075 2.088404 -0.018178 8 1 0 -2.217994 -1.971678 0.125205 9 6 0 1.519570 0.003792 -0.277980 10 1 0 1.924695 0.152227 -1.264421 11 6 0 1.687549 -1.150121 0.329702 12 1 0 1.285185 -1.338713 1.307021 13 6 0 0.723919 1.156183 0.281796 14 1 0 0.684878 1.098670 1.363625 15 1 0 2.230024 -1.957186 -0.125442 16 1 0 1.198215 2.095351 0.017159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.507846 2.200634 0.000000 4 H 2.142345 3.056234 1.084077 0.000000 5 C 1.316206 2.072398 2.500950 2.670989 0.000000 6 H 2.091019 3.040530 2.755481 2.510855 1.073659 7 H 2.136387 2.438792 1.085923 1.752457 3.297696 8 H 2.092575 2.416804 3.483378 3.734657 1.073789 9 C 3.089178 3.778326 2.526807 2.693650 3.405887 10 H 3.776827 4.607497 3.003256 2.782276 3.949089 11 C 3.405300 3.950134 3.394774 3.682894 3.432018 12 H 3.271173 3.536677 3.576868 4.118021 3.392102 13 C 2.525864 3.004151 1.560443 2.171084 3.394944 14 H 2.693338 2.784139 2.171451 3.054662 3.683785 15 H 4.246072 4.859130 4.296639 4.402174 3.995897 16 H 3.444467 3.891650 2.168369 2.545268 4.360330 6 7 8 9 10 6 H 0.000000 7 H 3.669571 0.000000 8 H 1.824667 4.184815 0.000000 9 C 3.270782 3.447596 4.246696 0.000000 10 H 3.534535 3.892786 4.858385 1.076673 0.000000 11 C 3.391166 4.362165 3.996254 1.314918 2.072094 12 H 3.659640 4.443825 3.750946 2.090330 3.040425 13 C 3.576157 2.171368 4.296846 1.508116 2.200131 14 H 4.117988 2.548525 4.403111 2.142506 3.056064 15 H 3.749748 5.314144 4.455098 2.091279 2.416634 16 H 4.441110 2.412559 5.312521 2.136585 2.438432 11 12 13 14 15 11 C 0.000000 12 H 1.073599 0.000000 13 C 2.499983 2.755107 0.000000 14 H 2.670469 2.510857 1.084061 0.000000 15 H 1.073681 1.824056 3.482422 3.734039 0.000000 16 H 3.297001 3.669346 1.084908 1.752101 4.184259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9016930 2.8452255 2.0380904 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 223.0644162267 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) = -231.689444810 A.U. after 9 cycles Convg = 0.4741D-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 -0.000741638 -0.000486207 -0.000414052 2 1 0.000100605 0.000116238 0.000084935 3 6 -0.000085889 -0.000361931 -0.000430137 4 1 0.000008741 -0.000136762 -0.000082984 5 6 -0.002191601 0.000776467 0.000105526 6 1 -0.000261706 -0.000040219 0.000002466 7 1 0.000464822 -0.000379696 -0.000127251 8 1 -0.000148716 0.000188454 -0.000057432 9 6 0.000022973 0.001235467 -0.000511458 10 1 0.000015712 0.000018118 0.000028662 11 6 0.002601826 -0.000674173 0.000633461 12 1 0.000196569 0.000022738 0.000037115 13 6 -0.000310734 -0.000395923 0.000545576 14 1 -0.000031726 -0.000098555 0.000080900 15 1 0.000181171 0.000089885 -0.000000092 16 1 0.000179592 0.000126098 0.000104766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601826 RMS 0.000601843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065890 Magnitude of corrector gradient = 0.0035643083 Magnitude of analytic gradient = 0.0041696938 Magnitude of difference = 0.0023652658 Angle between gradients (degrees)= 34.5010 Pt 27 Step number 12 out of a maximum of 50 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 -1.519556 -0.005733 0.278169 2 1 0 -1.925388 0.140288 1.264686 3 6 0 -0.731564 1.151660 -0.281825 4 1 0 -0.692892 1.094476 -1.363806 5 6 0 -1.680041 -1.161121 -0.329832 6 1 0 -1.275701 -1.346991 -1.306828 7 1 0 -1.210702 2.087692 -0.016491 8 1 0 -2.216488 -1.971822 0.125301 9 6 0 1.518501 0.004543 -0.278617 10 1 0 1.924503 0.152700 -1.264646 11 6 0 1.688366 -1.150611 0.330064 12 1 0 1.285260 -1.338747 1.307217 13 6 0 0.723744 1.156793 0.281794 14 1 0 0.684937 1.098752 1.363737 15 1 0 2.230296 -1.957567 -0.125482 16 1 0 1.199497 2.096002 0.017705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076678 0.000000 3 C 1.508006 2.199951 0.000000 4 H 2.142409 3.055894 1.084181 0.000000 5 C 1.315425 2.072763 2.500173 2.670446 0.000000 6 H 2.090612 3.040851 2.754991 2.510712 1.073574 7 H 2.136502 2.438149 1.084496 1.752103 3.297460 8 H 2.091552 2.417426 3.482368 3.733760 1.073386 9 C 3.088674 3.776318 2.525604 2.693667 3.404712 10 H 3.777158 4.606445 3.003090 2.783438 3.948764 11 C 3.406495 3.949577 3.395721 3.685105 3.432454 12 H 3.271523 3.535197 3.576977 4.119226 3.391827 13 C 2.526633 3.002875 1.560645 2.172266 3.394848 14 H 2.694093 2.782492 2.171899 3.055801 3.683520 15 H 4.246644 4.858319 4.297016 4.403798 3.995850 16 H 3.446503 3.891617 2.170368 2.548090 4.361350 6 7 8 9 10 6 H 0.000000 7 H 3.669638 0.000000 8 H 1.823866 4.184658 0.000000 9 C 3.269775 3.443366 4.244915 0.000000 10 H 3.534425 3.889935 4.857298 1.076588 0.000000 11 C 3.391707 4.360195 3.995522 1.316711 2.073037 12 H 3.659484 4.441004 3.749660 2.091340 3.040975 13 C 3.576372 2.167401 4.296241 1.507773 2.200342 14 H 4.117970 2.544892 4.402319 2.142300 3.056131 15 H 3.749719 5.311917 4.453872 2.092840 2.417526 16 H 4.442432 2.410457 5.312977 2.136298 2.438540 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 C 2.501388 2.755815 0.000000 14 H 2.671139 2.510973 1.084193 0.000000 15 H 1.073493 1.824460 3.483505 3.734567 0.000000 16 H 3.298038 3.669836 1.085448 1.752450 4.185029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9003350 2.8453772 2.0380941 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 223.0553998875 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) = -231.689444694 A.U. after 9 cycles Convg = 0.4713D-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 -0.000194810 0.000678629 0.000188574 2 1 -0.000042193 -0.000035758 -0.000046167 3 6 0.000477374 -0.000614715 -0.000456117 4 1 0.000121211 -0.000061977 0.000026044 5 6 -0.002312678 0.000023551 -0.000320289 6 1 -0.000241710 0.000037466 -0.000074891 7 1 -0.000417825 0.000335274 -0.000093676 8 1 -0.000318383 -0.000049332 0.000088834 9 6 0.000963809 -0.000983530 0.000718098 10 1 -0.000078484 0.000052479 -0.000063834 11 6 0.001864876 0.001506866 -0.000396605 12 1 0.000308253 -0.000013084 0.000031618 13 6 -0.000113822 -0.000687335 0.000352832 14 1 -0.000092739 -0.000100813 -0.000021363 15 1 0.000281744 0.000052884 -0.000037078 16 1 -0.000204624 -0.000140606 0.000104019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312678 RMS 0.000586456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059512 Magnitude of corrector gradient = 0.0035164764 Magnitude of analytic gradient = 0.0040630872 Magnitude of difference = 0.0022607505 Angle between gradients (degrees)= 33.7369 Pt 27 Step number 13 out of a maximum of 50 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 -1.519204 -0.005287 0.278204 2 1 0 -1.927176 0.140105 1.263818 3 6 0 -0.731290 1.152048 -0.281661 4 1 0 -0.691352 1.094428 -1.363452 5 6 0 -1.680323 -1.161165 -0.329974 6 1 0 -1.275856 -1.346784 -1.307063 7 1 0 -1.213949 2.088350 -0.018076 8 1 0 -2.217874 -1.971662 0.125212 9 6 0 1.519562 0.003813 -0.277971 10 1 0 1.924808 0.152211 -1.264367 11 6 0 1.687513 -1.150113 0.329708 12 1 0 1.285141 -1.338682 1.307028 13 6 0 0.723935 1.156216 0.281788 14 1 0 0.684813 1.098692 1.363606 15 1 0 2.230041 -1.957195 -0.125436 16 1 0 1.198417 2.095404 0.017223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076576 0.000000 3 C 1.507873 2.200609 0.000000 4 H 2.142370 3.056231 1.084061 0.000000 5 C 1.316014 2.072297 2.500790 2.670925 0.000000 6 H 2.090910 3.040475 2.755388 2.510845 1.073662 7 H 2.136417 2.438772 1.085863 1.752435 3.297595 8 H 2.092409 2.416710 3.483252 3.734609 1.073807 9 C 3.089258 3.778319 2.526814 2.693668 3.405752 10 H 3.776977 4.607564 3.003371 2.782424 3.949053 11 C 3.405336 3.950088 3.394749 3.682900 3.431854 12 H 3.271203 3.536616 3.576822 4.118010 3.391941 13 C 2.526020 3.004206 1.560503 2.171098 3.394843 14 H 2.693429 2.784122 2.171427 3.054619 3.683617 15 H 4.246141 4.859130 4.296658 4.402229 3.995804 16 H 3.444776 3.891854 2.168645 2.545475 4.360382 6 7 8 9 10 6 H 0.000000 7 H 3.669533 0.000000 8 H 1.824633 4.184746 0.000000 9 C 3.270704 3.447451 4.246585 0.000000 10 H 3.534552 3.892772 4.858352 1.076672 0.000000 11 C 3.391054 4.362004 3.996099 1.314925 2.072060 12 H 3.659541 4.443636 3.750795 2.090327 3.040396 13 C 3.576118 2.171218 4.296787 1.508106 2.200162 14 H 4.117894 2.548287 4.402986 2.142508 3.056085 15 H 3.749687 5.314040 4.454995 2.091315 2.416593 16 H 4.441218 2.412634 5.312601 2.136592 2.438466 11 12 13 14 15 11 C 0.000000 12 H 1.073599 0.000000 13 C 2.499986 2.755101 0.000000 14 H 2.670482 2.510854 1.084053 0.000000 15 H 1.073720 1.824102 3.482457 3.734089 0.000000 16 H 3.297006 3.669341 1.084990 1.752133 4.184275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9018478 2.8452756 2.0381249 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 223.0664725997 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) = -231.689444546 A.U. after 9 cycles Convg = 0.4549D-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 -0.000652835 -0.000248258 -0.000283383 2 1 0.000091906 0.000112402 0.000073520 3 6 -0.000037616 -0.000350929 -0.000426913 4 1 0.000003841 -0.000136228 -0.000093710 5 6 -0.002260016 0.000540279 -0.000008561 6 1 -0.000254817 -0.000035630 0.000006255 7 1 0.000426337 -0.000350959 -0.000127794 8 1 -0.000140026 0.000191906 -0.000061807 9 6 0.000042319 0.001215636 -0.000503441 10 1 0.000008210 0.000024876 0.000025748 11 6 0.002615526 -0.000684178 0.000623032 12 1 0.000195094 0.000018081 0.000035914 13 6 -0.000305588 -0.000388957 0.000533057 14 1 -0.000024680 -0.000102408 0.000087874 15 1 0.000164491 0.000110788 0.000013035 16 1 0.000127850 0.000083580 0.000107173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615526 RMS 0.000592830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055124 Magnitude of corrector gradient = 0.0035462129 Magnitude of analytic gradient = 0.0041072435 Magnitude of difference = 0.0021842086 Angle between gradients (degrees)= 32.1097 Pt 27 Step number 14 out of a maximum of 50 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 -1.519441 -0.005666 0.278236 2 1 0 -1.925392 0.140297 1.264698 3 6 0 -0.731529 1.151726 -0.281792 4 1 0 -0.692914 1.094539 -1.363787 5 6 0 -1.680072 -1.161180 -0.329879 6 1 0 -1.275628 -1.346979 -1.306848 7 1 0 -1.210843 2.087751 -0.016488 8 1 0 -2.216455 -1.971900 0.125270 9 6 0 1.518505 0.004510 -0.278622 10 1 0 1.924440 0.152667 -1.264679 11 6 0 1.688292 -1.150635 0.330065 12 1 0 1.285112 -1.338761 1.307193 13 6 0 0.723752 1.156782 0.281772 14 1 0 0.685059 1.098826 1.363727 15 1 0 2.230110 -1.957638 -0.125460 16 1 0 1.199327 2.095955 0.017536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076666 0.000000 3 C 1.507977 2.199984 0.000000 4 H 2.142390 3.055898 1.084193 0.000000 5 C 1.315606 2.072848 2.500317 2.670528 0.000000 6 H 2.090707 3.040893 2.755052 2.510739 1.073576 7 H 2.136467 2.438154 1.084560 1.752123 3.297567 8 H 2.091722 2.417517 3.482491 3.733834 1.073375 9 C 3.088578 3.776334 2.525623 2.693719 3.404755 10 H 3.777032 4.606420 3.003058 2.783431 3.948741 11 C 3.406346 3.949526 3.395698 3.685116 3.432421 12 H 3.271302 3.535075 3.576904 4.119184 3.391733 13 C 2.526502 3.002889 1.560600 2.172253 3.394913 14 H 2.694070 2.782631 2.171924 3.055841 3.683717 15 H 4.246445 4.858195 4.296963 4.403783 3.995704 16 H 3.446226 3.891514 2.170109 2.547836 4.361258 6 7 8 9 10 6 H 0.000000 7 H 3.669687 0.000000 8 H 1.823909 4.184749 0.000000 9 C 3.269702 3.443537 4.244909 0.000000 10 H 3.534282 3.890055 4.857237 1.076588 0.000000 11 C 3.391586 4.360301 3.995431 1.316695 2.073058 12 H 3.659326 4.441048 3.749504 2.091329 3.040990 13 C 3.576318 2.167561 4.296273 1.507782 2.200321 14 H 4.118037 2.545075 4.402490 2.142306 3.056109 15 H 3.749504 5.311987 4.453651 2.092812 2.417569 16 H 4.442206 2.410424 5.312873 2.136288 2.438490 11 12 13 14 15 11 C 0.000000 12 H 1.073650 0.000000 13 C 2.501368 2.755784 0.000000 14 H 2.671144 2.510994 1.084197 0.000000 15 H 1.073463 1.824424 3.483470 3.734546 0.000000 16 H 3.298045 3.669856 1.085375 1.752418 4.185042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9000817 2.8454964 2.0381207 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 223.0545681902 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) = -231.689444422 A.U. after 9 cycles Convg = 0.4418D-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 -0.000281165 0.000449124 0.000065845 2 1 -0.000033119 -0.000029786 -0.000034412 3 6 0.000432716 -0.000618286 -0.000455746 4 1 0.000125078 -0.000064641 0.000034230 5 6 -0.002242981 0.000242304 -0.000215353 6 1 -0.000251825 0.000032506 -0.000075605 7 1 -0.000376583 0.000303867 -0.000094697 8 1 -0.000326878 -0.000047673 0.000090590 9 6 0.000941879 -0.000957133 0.000703071 10 1 -0.000071395 0.000047867 -0.000061019 11 6 0.001851649 0.001499657 -0.000380107 12 1 0.000312436 -0.000009162 0.000031198 13 6 -0.000120564 -0.000685324 0.000361220 14 1 -0.000098818 -0.000099177 -0.000025815 15 1 0.000297101 0.000038624 -0.000046853 16 1 -0.000157528 -0.000102768 0.000103453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242981 RMS 0.000571102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050040 Magnitude of corrector gradient = 0.0035135534 Magnitude of analytic gradient = 0.0039567100 Magnitude of difference = 0.0021001014 Angle between gradients (degrees)= 31.9577 Pt 27 Step number 15 out of a maximum of 50 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 -1.519296 -0.005356 0.278146 2 1 0 -1.927179 0.140066 1.263807 3 6 0 -0.731327 1.152008 -0.281665 4 1 0 -0.691389 1.094452 -1.363449 5 6 0 -1.680207 -1.161117 -0.329936 6 1 0 -1.275776 -1.346776 -1.307031 7 1 0 -1.213806 2.088300 -0.017975 8 1 0 -2.217740 -1.971651 0.125223 9 6 0 1.519546 0.003837 -0.277970 10 1 0 1.924895 0.152210 -1.264328 11 6 0 1.687483 -1.150112 0.329714 12 1 0 1.285097 -1.338662 1.307028 13 6 0 0.723939 1.156249 0.281781 14 1 0 0.684768 1.098710 1.363594 15 1 0 2.230031 -1.957207 -0.125437 16 1 0 1.198575 2.095454 0.017273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076589 0.000000 3 C 1.507904 2.200584 0.000000 4 H 2.142393 3.056224 1.084051 0.000000 5 C 1.315842 2.072219 2.500650 2.670862 0.000000 6 H 2.090812 3.040433 2.755308 2.510834 1.073661 7 H 2.136448 2.438746 1.085800 1.752414 3.297509 8 H 2.092253 2.416639 3.483134 3.734552 1.073814 9 C 3.089322 3.778299 2.526804 2.693685 3.405618 10 H 3.777103 4.607611 3.003454 2.782550 3.949009 11 C 3.405372 3.950046 3.394729 3.682920 3.431704 12 H 3.271227 3.536555 3.576779 4.118008 3.391785 13 C 2.526153 3.004236 1.560541 2.171118 3.394747 14 H 2.693522 2.784101 2.171415 3.054602 3.683472 15 H 4.246181 4.859109 4.296657 4.402271 3.995690 16 H 3.445038 3.892008 2.168865 2.545656 4.360413 6 7 8 9 10 6 H 0.000000 7 H 3.669503 0.000000 8 H 1.824587 4.184686 0.000000 9 C 3.270618 3.447289 4.246460 0.000000 10 H 3.534554 3.892722 4.858298 1.076672 0.000000 11 C 3.390946 4.361844 3.995936 1.314946 2.072047 12 H 3.659432 4.443447 3.750627 2.090333 3.040381 13 C 3.576076 2.171044 4.296713 1.508100 2.200191 14 H 4.117812 2.548059 4.402866 2.142507 3.056100 15 H 3.749596 5.313915 4.454852 2.091351 2.416572 16 H 4.441300 2.412649 5.312646 2.136599 2.438491 11 12 13 14 15 11 C 0.000000 12 H 1.073596 0.000000 13 C 2.500003 2.755107 0.000000 14 H 2.670495 2.510852 1.084051 0.000000 15 H 1.073742 1.824131 3.482492 3.734123 0.000000 16 H 3.297022 3.669347 1.085057 1.752163 4.184296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9019598 2.8453380 2.0381623 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 223.0684258281 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) = -231.689444191 A.U. after 9 cycles Convg = 0.4207D-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 -0.000570676 -0.000029380 -0.000165566 2 1 0.000083577 0.000106701 0.000061446 3 6 -0.000000567 -0.000348254 -0.000425104 4 1 0.000001774 -0.000134452 -0.000100376 5 6 -0.002318825 0.000332200 -0.000109331 6 1 -0.000247613 -0.000030890 0.000006579 7 1 0.000385685 -0.000320266 -0.000128147 8 1 -0.000136636 0.000190124 -0.000062704 9 6 0.000064111 0.001184373 -0.000486302 10 1 0.000001361 0.000029367 0.000023547 11 6 0.002618017 -0.000670808 0.000604968 12 1 0.000193974 0.000014563 0.000036933 13 6 -0.000293828 -0.000390843 0.000523170 14 1 -0.000020884 -0.000104614 0.000090552 15 1 0.000155657 0.000123468 0.000021107 16 1 0.000084873 0.000048711 0.000109229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618017 RMS 0.000587049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046945 Magnitude of corrector gradient = 0.0035319410 Magnitude of analytic gradient = 0.0040671921 Magnitude of difference = 0.0020526243 Angle between gradients (degrees)= 30.3083 Pt 27 Step number 16 out of a maximum of 50 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 -1.519340 -0.005606 0.278291 2 1 0 -1.925414 0.140298 1.264697 3 6 0 -0.731506 1.151785 -0.281763 4 1 0 -0.692922 1.094597 -1.363766 5 6 0 -1.680092 -1.161235 -0.329919 6 1 0 -1.275554 -1.346970 -1.306867 7 1 0 -1.210990 2.087806 -0.016494 8 1 0 -2.216444 -1.971966 0.125240 9 6 0 1.518516 0.004478 -0.278620 10 1 0 1.924404 0.152632 -1.264696 11 6 0 1.688214 -1.150652 0.330061 12 1 0 1.284973 -1.338772 1.307169 13 6 0 0.723768 1.156769 0.281753 14 1 0 0.685151 1.098891 1.363715 15 1 0 2.229966 -1.957694 -0.125438 16 1 0 1.199199 2.095914 0.017399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076653 0.000000 3 C 1.507944 2.200014 0.000000 4 H 2.142374 3.055903 1.084200 0.000000 5 C 1.315766 2.072914 2.500439 2.670603 0.000000 6 H 2.090793 3.040925 2.755104 2.510766 1.073581 7 H 2.136435 2.438164 1.084624 1.752142 3.297660 8 H 2.091877 2.417586 3.482601 3.733908 1.073372 9 C 3.088498 3.776365 2.525653 2.693763 3.404792 10 H 3.776933 4.606418 3.003052 2.783435 3.948727 11 C 3.406202 3.949482 3.395672 3.685105 3.432372 12 H 3.271099 3.534973 3.576837 4.119132 3.391635 13 C 2.526392 3.002925 1.560576 2.172236 3.394971 14 H 2.694038 2.782761 2.171937 3.055856 3.683876 15 H 4.246285 4.858110 4.296930 4.403772 3.995587 16 H 3.445999 3.891452 2.169908 2.547622 4.361189 6 7 8 9 10 6 H 0.000000 7 H 3.669730 0.000000 8 H 1.823958 4.184827 0.000000 9 C 3.269637 3.443715 4.244921 0.000000 10 H 3.534164 3.890194 4.857207 1.076588 0.000000 11 C 3.391459 4.360401 3.995355 1.316668 2.073061 12 H 3.659173 4.441098 3.749375 2.091313 3.040994 13 C 3.576270 2.167734 4.296315 1.507786 2.200301 14 H 4.118083 2.545247 4.402640 2.142312 3.056092 15 H 3.749323 5.312073 4.453493 2.092784 2.417592 16 H 4.442019 2.410442 5.312805 2.136281 2.438449 11 12 13 14 15 11 C 0.000000 12 H 1.073655 0.000000 13 C 2.501336 2.755749 0.000000 14 H 2.671146 2.511013 1.084196 0.000000 15 H 1.073448 1.824402 3.483434 3.734534 0.000000 16 H 3.298042 3.669868 1.085317 1.752389 4.185047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8998752 2.8456027 2.0381444 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 223.0538769816 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) = -231.689444052 A.U. after 9 cycles Convg = 0.4042D-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 -0.000359056 0.000243012 -0.000042715 2 1 -0.000024847 -0.000022877 -0.000022582 3 6 0.000400642 -0.000615556 -0.000454989 4 1 0.000126402 -0.000067865 0.000039004 5 6 -0.002185253 0.000431680 -0.000123694 6 1 -0.000261100 0.000027699 -0.000074124 7 1 -0.000335770 0.000272640 -0.000095564 8 1 -0.000330321 -0.000042515 0.000089745 9 6 0.000918766 -0.000921276 0.000681034 10 1 -0.000065061 0.000045024 -0.000058909 11 6 0.001850080 0.001473359 -0.000358166 12 1 0.000315477 -0.000006252 0.000029337 13 6 -0.000133491 -0.000676813 0.000367630 14 1 -0.000101845 -0.000098674 -0.000026616 15 1 0.000304890 0.000031094 -0.000052299 16 1 -0.000119512 -0.000072682 0.000102907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185253 RMS 0.000560394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043047 Magnitude of corrector gradient = 0.0035127129 Magnitude of analytic gradient = 0.0038825219 Magnitude of difference = 0.0019878144 Angle between gradients (degrees)= 30.6668 Pt 27 Step number 17 out of a maximum of 50 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 -1.519375 -0.005418 0.278099 2 1 0 -1.927171 0.140039 1.263804 3 6 0 -0.731353 1.151975 -0.281667 4 1 0 -0.691432 1.094473 -1.363449 5 6 0 -1.680099 -1.161078 -0.329901 6 1 0 -1.275696 -1.346773 -1.306996 7 1 0 -1.213663 2.088256 -0.017879 8 1 0 -2.217600 -1.971645 0.125236 9 6 0 1.519522 0.003860 -0.277978 10 1 0 1.924955 0.152218 -1.264303 11 6 0 1.687458 -1.150117 0.329721 12 1 0 1.285054 -1.338651 1.307026 13 6 0 0.723934 1.156283 0.281773 14 1 0 0.684741 1.098726 1.363587 15 1 0 2.230001 -1.957223 -0.125440 16 1 0 1.198692 2.095499 0.017307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076601 0.000000 3 C 1.507938 2.200562 0.000000 4 H 2.142412 3.056215 1.084045 0.000000 5 C 1.315691 2.072159 2.500532 2.670804 0.000000 6 H 2.090726 3.040401 2.755240 2.510823 1.073657 7 H 2.136478 2.438720 1.085740 1.752396 3.297437 8 H 2.092112 2.416588 3.483030 3.734494 1.073813 9 C 3.089369 3.778271 2.526780 2.693697 3.405489 10 H 3.777203 4.607640 3.003508 2.782653 3.948958 11 C 3.405404 3.950007 3.394712 3.682951 3.431568 12 H 3.271241 3.536492 3.576739 4.118013 3.391635 13 C 2.526262 3.004246 1.560559 2.171138 3.394655 14 H 2.693612 2.784084 2.171409 3.054603 3.683352 15 H 4.246199 4.859072 4.296642 4.402305 3.995564 16 H 3.445251 3.892120 2.169032 2.545803 4.360423 6 7 8 9 10 6 H 0.000000 7 H 3.669482 0.000000 8 H 1.824537 4.184635 0.000000 9 C 3.270525 3.447124 4.246326 0.000000 10 H 3.534538 3.892653 4.858227 1.076673 0.000000 11 C 3.390841 4.361696 3.995773 1.314977 2.072051 12 H 3.659319 4.443271 3.750452 2.090347 3.040378 13 C 3.576031 2.170863 4.296634 1.508098 2.200216 14 H 4.117741 2.547854 4.402758 2.142504 3.056111 15 H 3.749485 5.313784 4.454683 2.091386 2.416568 16 H 4.441352 2.412623 5.312660 2.136604 2.438509 11 12 13 14 15 11 C 0.000000 12 H 1.073592 0.000000 13 C 2.500032 2.755122 0.000000 14 H 2.670508 2.510853 1.084053 0.000000 15 H 1.073752 1.824148 3.482525 3.734147 0.000000 16 H 3.297047 3.669362 1.085110 1.752190 4.184320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9020301 2.8454121 2.0382019 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 223.0702415115 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) = -231.689443758 A.U. after 9 cycles Convg = 0.3832D-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 -0.000497460 0.000164542 -0.000062978 2 1 0.000075940 0.000100208 0.000049737 3 6 0.000024329 -0.000351119 -0.000424690 4 1 0.000001848 -0.000132008 -0.000103923 5 6 -0.002367994 0.000154387 -0.000195748 6 1 -0.000240664 -0.000026355 0.000004694 7 1 0.000346520 -0.000290609 -0.000128384 8 1 -0.000136848 0.000185168 -0.000061330 9 6 0.000087144 0.001143847 -0.000462152 10 1 -0.000004605 0.000032047 0.000021810 11 6 0.002611958 -0.000638934 0.000580987 12 1 0.000193251 0.000011999 0.000039489 13 6 -0.000277305 -0.000399054 0.000516410 14 1 -0.000019620 -0.000105523 0.000089954 15 1 0.000152722 0.000129889 0.000025248 16 1 0.000050784 0.000021515 0.000110877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611958 RMS 0.000583668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040965 Magnitude of corrector gradient = 0.0035210860 Magnitude of analytic gradient = 0.0040437705 Magnitude of difference = 0.0019636514 Angle between gradients (degrees)= 29.0509 Pt 27 Step number 18 out of a maximum of 50 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 -1.519253 -0.005553 0.278336 2 1 0 -1.925448 0.140294 1.264688 3 6 0 -0.731494 1.151835 -0.281737 4 1 0 -0.692921 1.094648 -1.363745 5 6 0 -1.680102 -1.161283 -0.329954 6 1 0 -1.275480 -1.346963 -1.306884 7 1 0 -1.211134 2.087855 -0.016505 8 1 0 -2.216442 -1.972022 0.125212 9 6 0 1.518531 0.004448 -0.278611 10 1 0 1.924391 0.152596 -1.264699 11 6 0 1.688135 -1.150663 0.330053 12 1 0 1.284843 -1.338778 1.307147 13 6 0 0.723790 1.156756 0.281737 14 1 0 0.685220 1.098949 1.363700 15 1 0 2.229853 -1.957737 -0.125419 16 1 0 1.199110 2.095880 0.017289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076641 0.000000 3 C 1.507911 2.200039 0.000000 4 H 2.142358 3.055908 1.084204 0.000000 5 C 1.315903 2.072964 2.500539 2.670670 0.000000 6 H 2.090868 3.040949 2.755147 2.510791 1.073586 7 H 2.136405 2.438174 1.084682 1.752158 3.297739 8 H 2.092013 2.417636 3.482695 3.733976 1.073376 9 C 3.088434 3.776403 2.525692 2.693802 3.404822 10 H 3.776858 4.606432 3.003068 2.783450 3.948721 11 C 3.406067 3.949443 3.395643 3.685078 3.432308 12 H 3.270917 3.534888 3.576776 4.119075 3.391534 13 C 2.526305 3.002974 1.560570 2.172220 3.395021 14 H 2.694001 2.782878 2.171944 3.055854 3.684000 15 H 4.246156 4.858051 4.296912 4.403761 3.995487 16 H 3.445819 3.891424 2.169763 2.547450 4.361141 6 7 8 9 10 6 H 0.000000 7 H 3.669767 0.000000 8 H 1.824009 4.184894 0.000000 9 C 3.269579 3.443887 4.244942 0.000000 10 H 3.534067 3.890338 4.857196 1.076587 0.000000 11 C 3.391328 4.360489 3.995286 1.316631 2.073050 12 H 3.659027 4.441146 3.749262 2.091291 3.040989 13 C 3.576228 2.167908 4.296361 1.507786 2.200284 14 H 4.118112 2.545400 4.402767 2.142318 3.056078 15 H 3.749169 5.312162 4.453376 2.092753 2.417596 16 H 4.441868 2.410494 5.312765 2.136276 2.438417 11 12 13 14 15 11 C 0.000000 12 H 1.073660 0.000000 13 C 2.501295 2.755711 0.000000 14 H 2.671145 2.511028 1.084192 0.000000 15 H 1.073444 1.824390 3.483399 3.734527 0.000000 16 H 3.298031 3.669873 1.085272 1.752364 4.185046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8997105 2.8456982 2.0381665 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 223.0533527432 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) = -231.689443606 A.U. after 9 cycles Convg = 0.3656D-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 -0.000427210 0.000063711 -0.000135906 2 1 -0.000017487 -0.000015796 -0.000011451 3 6 0.000380992 -0.000609088 -0.000453572 4 1 0.000125810 -0.000071254 0.000041134 5 6 -0.002138428 0.000591357 -0.000045873 6 1 -0.000269295 0.000023266 -0.000071263 7 1 -0.000297944 0.000243755 -0.000096248 8 1 -0.000330391 -0.000035537 0.000087316 9 6 0.000895297 -0.000877493 0.000653600 10 1 -0.000059635 0.000043546 -0.000057229 11 6 0.001857110 0.001432249 -0.000331793 12 1 0.000317558 -0.000004171 0.000026445 13 6 -0.000150851 -0.000664107 0.000371616 14 1 -0.000102541 -0.000099018 -0.000024674 15 1 0.000307082 0.000028394 -0.000054544 16 1 -0.000090066 -0.000049814 0.000102442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138428 RMS 0.000553207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037989 Magnitude of corrector gradient = 0.0035132252 Magnitude of analytic gradient = 0.0038327286 Magnitude of difference = 0.0019132516 Angle between gradients (degrees)= 29.7885 Pt 27 Step number 19 out of a maximum of 50 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 -1.519438 -0.005472 0.278061 2 1 0 -1.927156 0.140022 1.263806 3 6 0 -0.731368 1.151949 -0.281667 4 1 0 -0.691480 1.094492 -1.363451 5 6 0 -1.679999 -1.161047 -0.329868 6 1 0 -1.275616 -1.346773 -1.306960 7 1 0 -1.213528 2.088219 -0.017789 8 1 0 -2.217461 -1.971644 0.125248 9 6 0 1.519493 0.003883 -0.277991 10 1 0 1.924992 0.152230 -1.264291 11 6 0 1.687437 -1.150127 0.329729 12 1 0 1.285010 -1.338647 1.307021 13 6 0 0.723921 1.156317 0.281764 14 1 0 0.684731 1.098742 1.363582 15 1 0 2.229956 -1.957243 -0.125444 16 1 0 1.198774 2.095538 0.017325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076613 0.000000 3 C 1.507971 2.200544 0.000000 4 H 2.142428 3.056205 1.084042 0.000000 5 C 1.315564 2.072115 2.500435 2.670753 0.000000 6 H 2.090653 3.040378 2.755185 2.510814 1.073652 7 H 2.136504 2.438693 1.085685 1.752379 3.297380 8 H 2.091989 2.416552 3.482943 3.734439 1.073808 9 C 3.089399 3.778235 2.526746 2.693706 3.405364 10 H 3.777277 4.607653 3.003537 2.782736 3.948899 11 C 3.405431 3.949971 3.394699 3.682991 3.431445 12 H 3.271245 3.536430 3.576700 4.118022 3.391494 13 C 2.526347 3.004242 1.560557 2.171155 3.394569 14 H 2.693698 2.784071 2.171408 3.054617 3.683255 15 H 4.246197 4.859024 4.296618 4.402333 3.995431 16 H 3.445418 3.892197 2.169148 2.545917 4.360415 6 7 8 9 10 6 H 0.000000 7 H 3.669467 0.000000 8 H 1.824487 4.184594 0.000000 9 C 3.270426 3.446965 4.246191 0.000000 10 H 3.534505 3.892574 4.858145 1.076673 0.000000 11 C 3.390738 4.361566 3.995614 1.315017 2.072068 12 H 3.659203 4.443110 3.750277 2.090367 3.040384 13 C 3.575983 2.170688 4.296553 1.508099 2.200238 14 H 4.117681 2.547673 4.402665 2.142500 3.056117 15 H 3.749358 5.313656 4.454500 2.091422 2.416578 16 H 4.441378 2.412569 5.312653 2.136607 2.438520 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 C 2.500069 2.755144 0.000000 14 H 2.670522 2.510857 1.084058 0.000000 15 H 1.073753 1.824155 3.482559 3.734162 0.000000 16 H 3.297079 3.669384 1.085150 1.752213 4.184346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9020620 2.8454965 2.0382432 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 223.0719012446 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) = -231.689443268 A.U. after 9 cycles Convg = 0.3461D-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 -0.000434009 0.000331218 0.000023823 2 1 0.000069089 0.000093589 0.000038977 3 6 0.000037612 -0.000357387 -0.000425651 4 1 0.000003536 -0.000129271 -0.000105059 5 6 -0.002408208 0.000006385 -0.000267878 6 1 -0.000234326 -0.000022219 0.000001480 7 1 0.000310755 -0.000263603 -0.000128561 8 1 -0.000139433 0.000178562 -0.000058604 9 6 0.000110713 0.001095888 -0.000432666 10 1 -0.000009622 0.000033353 0.000020312 11 6 0.002599676 -0.000592841 0.000552456 12 1 0.000192916 0.000010215 0.000043081 13 6 -0.000257343 -0.000411431 0.000512733 14 1 -0.000020269 -0.000105470 0.000086959 15 1 0.000154083 0.000131745 0.000026460 16 1 0.000024830 0.000001267 0.000112136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599676 RMS 0.000581744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036616 Magnitude of corrector gradient = 0.0035127912 Magnitude of analytic gradient = 0.0040304431 Magnitude of difference = 0.0019048821 Angle between gradients (degrees)= 28.1982 Pt 27 Step number 20 out of a maximum of 50 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 -1.519181 -0.005508 0.278373 2 1 0 -1.925489 0.140287 1.264673 3 6 0 -0.731492 1.151878 -0.281716 4 1 0 -0.692914 1.094695 -1.363724 5 6 0 -1.680102 -1.161324 -0.329982 6 1 0 -1.275408 -1.346957 -1.306898 7 1 0 -1.211267 2.087898 -0.016517 8 1 0 -2.216444 -1.972069 0.125188 9 6 0 1.518548 0.004419 -0.278599 10 1 0 1.924395 0.152561 -1.264693 11 6 0 1.688055 -1.150669 0.330042 12 1 0 1.284723 -1.338782 1.307127 13 6 0 0.723817 1.156745 0.281725 14 1 0 0.685269 1.098999 1.363685 15 1 0 2.229762 -1.957769 -0.125401 16 1 0 1.199053 2.095853 0.017203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.507878 2.200060 0.000000 4 H 2.142346 3.055914 1.084204 0.000000 5 C 1.316017 2.073001 2.500619 2.670727 0.000000 6 H 2.090931 3.040967 2.755181 2.510815 1.073593 7 H 2.136380 2.438185 1.084734 1.752173 3.297804 8 H 2.092129 2.417670 3.482772 3.734039 1.073383 9 C 3.088384 3.776446 2.525739 2.693838 3.404844 10 H 3.776805 4.606458 3.003102 2.783474 3.948719 11 C 3.405940 3.949405 3.395612 3.685039 3.432233 12 H 3.270754 3.534814 3.576721 4.119017 3.391431 13 C 2.526239 3.003032 1.560582 2.172206 3.395064 14 H 2.693963 2.782982 2.171947 3.055841 3.684094 15 H 4.246049 4.858010 4.296903 4.403750 3.995400 16 H 3.445682 3.891425 2.169665 2.547315 4.361109 6 7 8 9 10 6 H 0.000000 7 H 3.669799 0.000000 8 H 1.824057 4.184949 0.000000 9 C 3.269528 3.444048 4.244964 0.000000 10 H 3.533989 3.890483 4.857198 1.076587 0.000000 11 C 3.391197 4.360560 3.995220 1.316588 2.073028 12 H 3.658889 4.441186 3.749161 2.091265 3.040977 13 C 3.576192 2.168074 4.296408 1.507784 2.200268 14 H 4.118127 2.545531 4.402871 2.142325 3.056068 15 H 3.749033 5.312247 4.453286 2.092721 2.417587 16 H 4.441750 2.410570 5.312746 2.136274 2.438393 11 12 13 14 15 11 C 0.000000 12 H 1.073665 0.000000 13 C 2.501249 2.755670 0.000000 14 H 2.671142 2.511039 1.084186 0.000000 15 H 1.073446 1.824385 3.483363 3.734524 0.000000 16 H 3.298013 3.669871 1.085239 1.752343 4.185039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8995825 2.8457842 2.0381875 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 223.0529974114 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) = -231.689443110 A.U. after 9 cycles Convg = 0.3265D-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 -0.000485555 -0.000088172 -0.000213811 2 1 -0.000011018 -0.000008951 -0.000001422 3 6 0.000372586 -0.000600595 -0.000451287 4 1 0.000123772 -0.000074587 0.000041162 5 6 -0.002101292 0.000722685 0.000018410 6 1 -0.000276392 0.000019293 -0.000067546 7 1 -0.000264223 0.000218181 -0.000096761 8 1 -0.000328252 -0.000027768 0.000083969 9 6 0.000871933 -0.000827259 0.000622064 10 1 -0.000055124 0.000043092 -0.000055778 11 6 0.001870288 0.001379901 -0.000301829 12 1 0.000318881 -0.000002731 0.000022794 13 6 -0.000171400 -0.000648936 0.000373181 14 1 -0.000101503 -0.000099976 -0.000020734 15 1 0.000305435 0.000029015 -0.000054496 16 1 -0.000068137 -0.000033191 0.000102082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101292 RMS 0.000548401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034283 Magnitude of corrector gradient = 0.0035145705 Magnitude of analytic gradient = 0.0037994366 Magnitude of difference = 0.0018631484 Angle between gradients (degrees)= 29.1839 Pt 27 Step number 21 out of a maximum of 50 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 -1.519488 -0.005518 0.278033 2 1 0 -1.927135 0.140010 1.263814 3 6 0 -0.731374 1.151931 -0.281664 4 1 0 -0.691530 1.094512 -1.363452 5 6 0 -1.679908 -1.161023 -0.329839 6 1 0 -1.275537 -1.346776 -1.306924 7 1 0 -1.213406 2.088188 -0.017705 8 1 0 -2.217327 -1.971648 0.125259 9 6 0 1.519459 0.003905 -0.278009 10 1 0 1.925010 0.152244 -1.264288 11 6 0 1.687419 -1.150142 0.329737 12 1 0 1.284966 -1.338648 1.307016 13 6 0 0.723902 1.156349 0.281753 14 1 0 0.684733 1.098760 1.363579 15 1 0 2.229901 -1.957268 -0.125448 16 1 0 1.198826 2.095571 0.017327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076623 0.000000 3 C 1.508003 2.200530 0.000000 4 H 2.142441 3.056194 1.084043 0.000000 5 C 1.315460 2.072085 2.500359 2.670709 0.000000 6 H 2.090592 3.040362 2.755142 2.510807 1.073645 7 H 2.136528 2.438668 1.085637 1.752364 3.297336 8 H 2.091886 2.416530 3.482871 3.734389 1.073800 9 C 3.089413 3.778194 2.526702 2.693712 3.405245 10 H 3.777329 4.607653 3.003548 2.782802 3.948836 11 C 3.405450 3.949935 3.394688 3.683037 3.431334 12 H 3.271239 3.536366 3.576662 4.118034 3.391360 13 C 2.526410 3.004228 1.560541 2.171169 3.394490 14 H 2.693777 2.784064 2.171408 3.054639 3.683180 15 H 4.246180 4.858967 4.296588 4.402360 3.995296 16 H 3.445544 3.892246 2.169222 2.546000 4.360395 6 7 8 9 10 6 H 0.000000 7 H 3.669458 0.000000 8 H 1.824440 4.184563 0.000000 9 C 3.270322 3.446816 4.246057 0.000000 10 H 3.534456 3.892493 4.858057 1.076673 0.000000 11 C 3.390639 4.361454 3.995463 1.315063 2.072094 12 H 3.659087 4.442966 3.750105 2.090392 3.040398 13 C 3.575932 2.170521 4.296474 1.508101 2.200257 14 H 4.117632 2.547517 4.402590 2.142495 3.056119 15 H 3.749224 5.313538 4.454312 2.091459 2.416600 16 H 4.441381 2.412497 5.312629 2.136608 2.438524 11 12 13 14 15 11 C 0.000000 12 H 1.073581 0.000000 13 C 2.500113 2.755170 0.000000 14 H 2.670536 2.510864 1.084065 0.000000 15 H 1.073747 1.824156 3.482593 3.734173 0.000000 16 H 3.297116 3.669411 1.085178 1.752232 4.184376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9020602 2.8455891 2.0382852 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 223.0733923195 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) = -231.689442745 A.U. after 8 cycles Convg = 0.8719D-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 -0.000380219 0.000470710 0.000095364 2 1 0.000062989 0.000087207 0.000029443 3 6 0.000040596 -0.000365609 -0.000427976 4 1 0.000006459 -0.000126491 -0.000104281 5 6 -0.002440136 -0.000113566 -0.000326435 6 1 -0.000228768 -0.000018539 -0.000002519 7 1 0.000279104 -0.000239854 -0.000128698 8 1 -0.000143316 0.000171320 -0.000055106 9 6 0.000134229 0.001041961 -0.000399295 10 1 -0.000013728 0.000033688 0.000018908 11 6 0.002582860 -0.000536284 0.000520512 12 1 0.000192990 0.000009004 0.000047288 13 6 -0.000234861 -0.000426332 0.000511814 14 1 -0.000022334 -0.000104758 0.000082261 15 1 0.000158273 0.000130616 0.000025666 16 1 0.000005862 -0.000013074 0.000113053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582860 RMS 0.000580433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033356 Magnitude of corrector gradient = 0.0035064661 Magnitude of analytic gradient = 0.0040213598 Magnitude of difference = 0.0018635463 Angle between gradients (degrees)= 27.5932 Pt 27 Step number 22 out of a maximum of 50 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 -1.519122 -0.005471 0.278400 2 1 0 -1.925535 0.140277 1.264654 3 6 0 -0.731499 1.151915 -0.281699 4 1 0 -0.692902 1.094736 -1.363704 5 6 0 -1.680094 -1.161359 -0.330005 6 1 0 -1.275339 -1.346951 -1.306911 7 1 0 -1.211389 2.087935 -0.016527 8 1 0 -2.216445 -1.972108 0.125167 9 6 0 1.518568 0.004393 -0.278583 10 1 0 1.924413 0.152526 -1.264680 11 6 0 1.687975 -1.150670 0.330029 12 1 0 1.284612 -1.338782 1.307107 13 6 0 0.723849 1.156734 0.281715 14 1 0 0.685303 1.099042 1.363669 15 1 0 2.229686 -1.957794 -0.125387 16 1 0 1.199024 2.095831 0.017137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076620 0.000000 3 C 1.507847 2.200078 0.000000 4 H 2.142336 3.055920 1.084202 0.000000 5 C 1.316111 2.073026 2.500680 2.670777 0.000000 6 H 2.090983 3.040978 2.755205 2.510836 1.073599 7 H 2.136359 2.438196 1.084778 1.752187 3.297857 8 H 2.092224 2.417691 3.482833 3.734094 1.073391 9 C 3.088347 3.776492 2.525791 2.693871 3.404859 10 H 3.776769 4.606493 3.003148 2.783506 3.948718 11 C 3.405821 3.949370 3.395580 3.684991 3.432150 12 H 3.270608 3.534750 3.576671 4.118957 3.391327 13 C 2.526193 3.003097 1.560607 2.172195 3.395099 14 H 2.693927 2.783075 2.171948 3.055820 3.684162 15 H 4.245959 4.857981 4.296899 4.403736 3.995317 16 H 3.445583 3.891447 2.169607 2.547213 4.361090 6 7 8 9 10 6 H 0.000000 7 H 3.669826 0.000000 8 H 1.824102 4.184993 0.000000 9 C 3.269482 3.444196 4.244984 0.000000 10 H 3.533925 3.890623 4.857205 1.076587 0.000000 11 C 3.391067 4.360616 3.995150 1.316540 2.072998 12 H 3.658758 4.441218 3.749064 2.091235 3.040959 13 C 3.576161 2.168231 4.296451 1.507781 2.200255 14 H 4.118131 2.545641 4.402953 2.142331 3.056061 15 H 3.748911 5.312322 4.453208 2.092686 2.417567 16 H 4.441657 2.410660 5.312741 2.136275 2.438376 11 12 13 14 15 11 C 0.000000 12 H 1.073671 0.000000 13 C 2.501198 2.755628 0.000000 14 H 2.671137 2.511047 1.084177 0.000000 15 H 1.073454 1.824385 3.483327 3.734522 0.000000 16 H 3.297991 3.669865 1.085216 1.752326 4.185027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8994866 2.8458621 2.0382079 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 223.0528102032 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) = -231.689442585 A.U. after 8 cycles Convg = 0.8064D-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 -0.000534505 -0.000213372 -0.000277311 2 1 -0.000005304 -0.000002584 0.000007337 3 6 0.000373703 -0.000591075 -0.000447887 4 1 0.000120638 -0.000077759 0.000039526 5 6 -0.002072300 0.000827892 0.000069917 6 1 -0.000282388 0.000015835 -0.000063407 7 1 -0.000234795 0.000196058 -0.000097177 8 1 -0.000325057 -0.000020175 0.000080290 9 6 0.000848960 -0.000771933 0.000587600 10 1 -0.000051481 0.000043324 -0.000054380 11 6 0.001887593 0.001319484 -0.000269255 12 1 0.000319567 -0.000001769 0.000018759 13 6 -0.000194309 -0.000632530 0.000372468 14 1 -0.000099215 -0.000101333 -0.000015407 15 1 0.000301364 0.000031692 -0.000052937 16 1 -0.000052472 -0.000021753 0.000101864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072300 RMS 0.000545012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031450 Magnitude of corrector gradient = 0.0035159321 Magnitude of analytic gradient = 0.0037759528 Magnitude of difference = 0.0018258269 Angle between gradients (degrees)= 28.7181 Pt 27 Step number 23 out of a maximum of 50 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 -1.519525 -0.005556 0.278013 2 1 0 -1.927109 0.140001 1.263825 3 6 0 -0.731372 1.151919 -0.281658 4 1 0 -0.691583 1.094534 -1.363453 5 6 0 -1.679826 -1.161006 -0.329815 6 1 0 -1.275458 -1.346781 -1.306889 7 1 0 -1.213295 2.088163 -0.017626 8 1 0 -2.217200 -1.971658 0.125268 9 6 0 1.519422 0.003926 -0.278030 10 1 0 1.925013 0.152258 -1.264293 11 6 0 1.687402 -1.150160 0.329747 12 1 0 1.284920 -1.338652 1.307010 13 6 0 0.723879 1.156380 0.281741 14 1 0 0.684747 1.098781 1.363576 15 1 0 2.229840 -1.957296 -0.125451 16 1 0 1.198854 2.095599 0.017316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076632 0.000000 3 C 1.508033 2.200518 0.000000 4 H 2.142451 3.056181 1.084046 0.000000 5 C 1.315377 2.072066 2.500301 2.670673 0.000000 6 H 2.090542 3.040352 2.755109 2.510802 1.073639 7 H 2.136549 2.438643 1.085595 1.752351 3.297304 8 H 2.091802 2.416520 3.482815 3.734345 1.073791 9 C 3.089412 3.778148 2.526652 2.693717 3.405133 10 H 3.777361 4.607643 3.003544 2.782857 3.948769 11 C 3.405462 3.949899 3.394679 3.683088 3.431233 12 H 3.271221 3.536299 3.576624 4.118049 3.391234 13 C 2.526454 3.004206 1.560511 2.171179 3.394418 14 H 2.693848 2.784061 2.171408 3.054666 3.683125 15 H 4.246152 4.858906 4.296556 4.402389 3.995163 16 H 3.445635 3.892273 2.169261 2.546057 4.360364 6 7 8 9 10 6 H 0.000000 7 H 3.669455 0.000000 8 H 1.824397 4.184542 0.000000 9 C 3.270216 3.446679 4.245930 0.000000 10 H 3.534395 3.892414 4.857965 1.076672 0.000000 11 C 3.390542 4.361358 3.995320 1.315113 2.072128 12 H 3.658971 4.442837 3.749940 2.090420 3.040416 13 C 3.575879 2.170365 4.296400 1.508105 2.200274 14 H 4.117591 2.547383 4.402533 2.142488 3.056118 15 H 3.749085 5.313431 4.454125 2.091498 2.416630 16 H 4.441364 2.412414 5.312594 2.136607 2.438524 11 12 13 14 15 11 C 0.000000 12 H 1.073575 0.000000 13 C 2.500161 2.755200 0.000000 14 H 2.670552 2.510873 1.084074 0.000000 15 H 1.073738 1.824154 3.482628 3.734182 0.000000 16 H 3.297156 3.669441 1.085198 1.752247 4.184408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9020297 2.8456879 2.0383274 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 223.0747186577 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) = -231.689442205 A.U. after 8 cycles Convg = 0.9085D-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 -0.000335563 0.000584089 0.000152680 2 1 0.000057540 0.000081296 0.000021269 3 6 0.000034986 -0.000374820 -0.000431711 4 1 0.000010315 -0.000123784 -0.000101983 5 6 -0.002465004 -0.000208042 -0.000372374 6 1 -0.000224108 -0.000015346 -0.000006861 7 1 0.000251564 -0.000219355 -0.000128785 8 1 -0.000147730 0.000164318 -0.000051384 9 6 0.000157494 0.000983593 -0.000363282 10 1 -0.000016984 0.000033415 0.000017451 11 6 0.002563172 -0.000472591 0.000486264 12 1 0.000193464 0.000008207 0.000051739 13 6 -0.000210435 -0.000442443 0.000513228 14 1 -0.000025412 -0.000103630 0.000076451 15 1 0.000164112 0.000127738 0.000023608 16 1 -0.000007413 -0.000022644 0.000113691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563172 RMS 0.000579210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030777 Magnitude of corrector gradient = 0.0035015484 Magnitude of analytic gradient = 0.0040128847 Magnitude of difference = 0.0018297043 Angle between gradients (degrees)= 27.1047 Pt 27 Step number 24 out of a maximum of 50 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 -1.519074 -0.005440 0.278421 2 1 0 -1.925584 0.140265 1.264632 3 6 0 -0.731512 1.151946 -0.281686 4 1 0 -0.692888 1.094774 -1.363686 5 6 0 -1.680079 -1.161387 -0.330023 6 1 0 -1.275273 -1.346946 -1.306921 7 1 0 -1.211498 2.087966 -0.016536 8 1 0 -2.216439 -1.972141 0.125150 9 6 0 1.518590 0.004367 -0.278565 10 1 0 1.924440 0.152492 -1.264661 11 6 0 1.687897 -1.150669 0.330015 12 1 0 1.284509 -1.338779 1.307089 13 6 0 0.723884 1.156725 0.281707 14 1 0 0.685325 1.099080 1.363655 15 1 0 2.229619 -1.957813 -0.125375 16 1 0 1.199015 2.095813 0.017086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076612 0.000000 3 C 1.507819 2.200092 0.000000 4 H 2.142329 3.055926 1.084198 0.000000 5 C 1.316184 2.073041 2.500725 2.670818 0.000000 6 H 2.091025 3.040984 2.755221 2.510854 1.073606 7 H 2.136341 2.438207 1.084816 1.752199 3.297899 8 H 2.092301 2.417701 3.482879 3.734141 1.073400 9 C 3.088322 3.776541 2.525848 2.693902 3.404866 10 H 3.776749 4.606534 3.003203 2.783542 3.948719 11 C 3.405712 3.949337 3.395548 3.684938 3.432059 12 H 3.270478 3.534695 3.576626 4.118898 3.391222 13 C 2.526163 3.003167 1.560644 2.172187 3.395128 14 H 2.693896 2.783160 2.171950 3.055794 3.684209 15 H 4.245882 4.857959 4.296897 4.403719 3.995236 16 H 3.445515 3.891485 2.169581 2.547137 4.361080 6 7 8 9 10 6 H 0.000000 7 H 3.669847 0.000000 8 H 1.824141 4.185027 0.000000 9 C 3.269439 3.444333 4.244999 0.000000 10 H 3.533874 3.890756 4.857213 1.076588 0.000000 11 C 3.390938 4.360659 3.995075 1.316488 2.072962 12 H 3.658633 4.441241 3.748968 2.091204 3.040937 13 C 3.576134 2.168378 4.296489 1.507778 2.200244 14 H 4.118126 2.545734 4.403014 2.142338 3.056056 15 H 3.748797 5.312387 4.453134 2.092649 2.417539 16 H 4.441586 2.410760 5.312745 2.136279 2.438363 11 12 13 14 15 11 C 0.000000 12 H 1.073676 0.000000 13 C 2.501144 2.755586 0.000000 14 H 2.671129 2.511052 1.084168 0.000000 15 H 1.073464 1.824387 3.483289 3.734521 0.000000 16 H 3.297966 3.669856 1.085201 1.752313 4.185012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8994175 2.8459327 2.0382277 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 223.0527715470 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) = -231.689442047 A.U. after 9 cycles Convg = 0.2841D-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 -0.000574794 -0.000313646 -0.000327504 2 1 -0.000000230 0.000003190 0.000014736 3 6 0.000382609 -0.000581230 -0.000443247 4 1 0.000116694 -0.000080739 0.000036521 5 6 -0.002050131 0.000909588 0.000109682 6 1 -0.000287355 0.000012858 -0.000059133 7 1 -0.000209411 0.000177180 -0.000097543 8 1 -0.000321503 -0.000013233 0.000076614 9 6 0.000826511 -0.000712880 0.000551195 10 1 -0.000048619 0.000043971 -0.000052915 11 6 0.001907327 0.001253791 -0.000234853 12 1 0.000319760 -0.000001127 0.000014554 13 6 -0.000219061 -0.000615817 0.000369833 14 1 -0.000096046 -0.000102931 -0.000009203 15 1 0.000296027 0.000035404 -0.000050512 16 1 -0.000041779 -0.000014378 0.000101775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050131 RMS 0.000542345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029147 Magnitude of corrector gradient = 0.0035171587 Magnitude of analytic gradient = 0.0037574737 Magnitude of difference = 0.0017928304 Angle between gradients (degrees)= 28.2879 Pt 27 Step number 25 out of a maximum of 50 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 -1.519549 -0.005587 0.278000 2 1 0 -1.927079 0.139995 1.263839 3 6 0 -0.731364 1.151912 -0.281649 4 1 0 -0.691636 1.094557 -1.363452 5 6 0 -1.679750 -1.160996 -0.329795 6 1 0 -1.275380 -1.346786 -1.306858 7 1 0 -1.213197 2.088143 -0.017551 8 1 0 -2.217083 -1.971672 0.125274 9 6 0 1.519382 0.003945 -0.278053 10 1 0 1.925006 0.152271 -1.264303 11 6 0 1.687385 -1.150180 0.329758 12 1 0 1.284872 -1.338658 1.307004 13 6 0 0.723853 1.156409 0.281726 14 1 0 0.684769 1.098804 1.363572 15 1 0 2.229778 -1.957327 -0.125451 16 1 0 1.198865 2.095622 0.017294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076639 0.000000 3 C 1.508061 2.200510 0.000000 4 H 2.142458 3.056168 1.084051 0.000000 5 C 1.315312 2.072056 2.500259 2.670643 0.000000 6 H 2.090504 3.040347 2.755085 2.510800 1.073632 7 H 2.136565 2.438620 1.085560 1.752338 3.297283 8 H 2.091737 2.416520 3.482775 3.734307 1.073782 9 C 3.089400 3.778099 2.526598 2.693720 3.405028 10 H 3.777377 4.607625 3.003529 2.782903 3.948701 11 C 3.405466 3.949862 3.394671 3.683144 3.431141 12 H 3.271193 3.536228 3.576585 4.118065 3.391115 13 C 2.526481 3.004178 1.560470 2.171186 3.394353 14 H 2.693913 2.784063 2.171406 3.054696 3.683088 15 H 4.246117 4.858842 4.296524 4.402420 3.995036 16 H 3.445697 3.892284 2.169272 2.546092 4.360328 6 7 8 9 10 6 H 0.000000 7 H 3.669457 0.000000 8 H 1.824360 4.184529 0.000000 9 C 3.270108 3.446554 4.245810 0.000000 10 H 3.534324 3.892339 4.857875 1.076671 0.000000 11 C 3.390448 4.361277 3.995188 1.315167 2.072166 12 H 3.658856 4.442720 3.749783 2.090451 3.040438 13 C 3.575824 2.170221 4.296332 1.508109 2.200288 14 H 4.117558 2.547267 4.402493 2.142482 3.056115 15 H 3.748948 5.313336 4.453946 2.091539 2.416666 16 H 4.441333 2.412325 5.312555 2.136603 2.438521 11 12 13 14 15 11 C 0.000000 12 H 1.073570 0.000000 13 C 2.500211 2.755231 0.000000 14 H 2.670569 2.510885 1.084083 0.000000 15 H 1.073727 1.824151 3.482665 3.734190 0.000000 16 H 3.297198 3.669473 1.085211 1.752258 4.184441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9019757 2.8457912 2.0383695 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 223.0758899555 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) = -231.689441662 A.U. after 9 cycles Convg = 0.2801D-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 -0.000299242 0.000673318 0.000197089 2 1 0.000052638 0.000075968 0.000014474 3 6 0.000022404 -0.000384326 -0.000436852 4 1 0.000014862 -0.000121217 -0.000098437 5 6 -0.002483836 -0.000279834 -0.000406902 6 1 -0.000220343 -0.000012621 -0.000011273 7 1 0.000227822 -0.000201871 -0.000128829 8 1 -0.000152144 0.000158054 -0.000047758 9 6 0.000180275 0.000922193 -0.000325713 10 1 -0.000019509 0.000032807 0.000015874 11 6 0.002541963 -0.000404587 0.000450597 12 1 0.000194278 0.000007667 0.000056222 13 6 -0.000184370 -0.000458794 0.000516541 14 1 -0.000029192 -0.000102281 0.000069965 15 1 0.000170666 0.000124094 0.000020892 16 1 -0.000016272 -0.000028569 0.000114112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541963 RMS 0.000577757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028604 Magnitude of corrector gradient = 0.0034976609 Magnitude of analytic gradient = 0.0040028173 Magnitude of difference = 0.0017967539 Angle between gradients (degrees)= 26.6427 Pt 27 Step number 26 out of a maximum of 50 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 -1.519038 -0.005416 0.278436 2 1 0 -1.925635 0.140252 1.264609 3 6 0 -0.731531 1.151972 -0.281675 4 1 0 -0.692871 1.094808 -1.363669 5 6 0 -1.680058 -1.161410 -0.330037 6 1 0 -1.275209 -1.346940 -1.306929 7 1 0 -1.211597 2.087993 -0.016544 8 1 0 -2.216427 -1.972168 0.125137 9 6 0 1.518613 0.004342 -0.278546 10 1 0 1.924474 0.152460 -1.264640 11 6 0 1.687820 -1.150664 0.330000 12 1 0 1.284413 -1.338775 1.307071 13 6 0 0.723921 1.156717 0.281702 14 1 0 0.685339 1.099114 1.363641 15 1 0 2.229556 -1.957827 -0.125367 16 1 0 1.199021 2.095800 0.017047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076605 0.000000 3 C 1.507793 2.200104 0.000000 4 H 2.142324 3.055933 1.084193 0.000000 5 C 1.316240 2.073048 2.500755 2.670852 0.000000 6 H 2.091057 3.040987 2.755230 2.510870 1.073612 7 H 2.136328 2.438216 1.084847 1.752210 3.297931 8 H 2.092359 2.417701 3.482911 3.734181 1.073408 9 C 3.088308 3.776591 2.525907 2.693932 3.404868 10 H 3.776742 4.606581 3.003265 2.783581 3.948720 11 C 3.405612 3.949306 3.395517 3.684882 3.431963 12 H 3.270363 3.534648 3.576586 4.118839 3.391117 13 C 2.526149 3.003240 1.560690 2.172183 3.395151 14 H 2.693870 2.783238 2.171953 3.055766 3.684239 15 H 4.245812 4.857940 4.296896 4.403698 3.995154 16 H 3.445472 3.891536 2.169579 2.547080 4.361075 6 7 8 9 10 6 H 0.000000 7 H 3.669864 0.000000 8 H 1.824175 4.185053 0.000000 9 C 3.269400 3.444458 4.245007 0.000000 10 H 3.533831 3.890883 4.857220 1.076589 0.000000 11 C 3.390812 4.360690 3.994995 1.316434 2.072924 12 H 3.658515 4.441257 3.748872 2.091171 3.040914 13 C 3.576110 2.168514 4.296520 1.507774 2.200235 14 H 4.118115 2.545812 4.403058 2.142346 3.056054 15 H 3.748687 5.312442 4.453058 2.092609 2.417505 16 H 4.441529 2.410864 5.312752 2.136284 2.438355 11 12 13 14 15 11 C 0.000000 12 H 1.073681 0.000000 13 C 2.501089 2.755543 0.000000 14 H 2.671120 2.511054 1.084158 0.000000 15 H 1.073475 1.824390 3.483250 3.734520 0.000000 16 H 3.297938 3.669845 1.085191 1.752304 4.184995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993707 2.8459970 2.0382470 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 223.0528613465 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) = -231.689441506 A.U. after 9 cycles Convg = 0.2686D-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 -0.000607332 -0.000391184 -0.000365760 2 1 0.000004339 0.000008332 0.000020812 3 6 0.000397690 -0.000571468 -0.000437291 4 1 0.000112150 -0.000083518 0.000032406 5 6 -0.002033585 0.000970448 0.000138866 6 1 -0.000291393 0.000010340 -0.000054903 7 1 -0.000187592 0.000161152 -0.000097900 8 1 -0.000318044 -0.000007262 0.000073187 9 6 0.000804777 -0.000651492 0.000513806 10 1 -0.000046429 0.000044798 -0.000051300 11 6 0.001928136 0.001185285 -0.000199484 12 1 0.000319580 -0.000000682 0.000010381 13 6 -0.000245422 -0.000599494 0.000365569 14 1 -0.000092295 -0.000104627 -0.000002482 15 1 0.000290261 0.000039388 -0.000047713 16 1 -0.000034841 -0.000010016 0.000101807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033585 RMS 0.000539958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027158 Magnitude of corrector gradient = 0.0035180899 Magnitude of analytic gradient = 0.0037409398 Magnitude of difference = 0.0017590792 Angle between gradients (degrees)= 27.8310 Pt 27 Step number 27 out of a maximum of 50 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 -1.519564 -0.005612 0.277993 2 1 0 -1.927046 0.139991 1.263854 3 6 0 -0.731350 1.151909 -0.281638 4 1 0 -0.691691 1.094582 -1.363451 5 6 0 -1.679682 -1.160990 -0.329779 6 1 0 -1.275303 -1.346791 -1.306829 7 1 0 -1.213108 2.088128 -0.017479 8 1 0 -2.216975 -1.971689 0.125277 9 6 0 1.519341 0.003963 -0.278077 10 1 0 1.924991 0.152282 -1.264316 11 6 0 1.687368 -1.150203 0.329768 12 1 0 1.284821 -1.338666 1.306998 13 6 0 0.723825 1.156437 0.281710 14 1 0 0.684796 1.098830 1.363568 15 1 0 2.229715 -1.957360 -0.125449 16 1 0 1.198864 2.095641 0.017263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076645 0.000000 3 C 1.508086 2.200503 0.000000 4 H 2.142461 3.056154 1.084057 0.000000 5 C 1.315265 2.072054 2.500231 2.670620 0.000000 6 H 2.090475 3.040346 2.755069 2.510800 1.073626 7 H 2.136579 2.438599 1.085531 1.752327 3.297271 8 H 2.091689 2.416529 3.482747 3.734277 1.073774 9 C 3.089378 3.778048 2.526540 2.693724 3.404929 10 H 3.777381 4.607600 3.003507 2.782944 3.948634 11 C 3.405463 3.949823 3.394662 3.683201 3.431056 12 H 3.271156 3.536153 3.576545 4.118082 3.391001 13 C 2.526493 3.004145 1.560421 2.171190 3.394294 14 H 2.693969 2.784068 2.171402 3.054728 3.683065 15 H 4.246078 4.858776 4.296493 4.402455 3.994915 16 H 3.445736 3.892283 2.169262 2.546112 4.360289 6 7 8 9 10 6 H 0.000000 7 H 3.669464 0.000000 8 H 1.824328 4.184525 0.000000 9 C 3.270000 3.446438 4.245699 0.000000 10 H 3.534247 3.892270 4.857788 1.076669 0.000000 11 C 3.390356 4.361207 3.995066 1.315222 2.072206 12 H 3.658742 4.442613 3.749635 2.090483 3.040461 13 C 3.575768 2.170086 4.296272 1.508113 2.200301 14 H 4.117532 2.547164 4.402469 2.142475 3.056110 15 H 3.748813 5.313254 4.453776 2.091581 2.416705 16 H 4.441291 2.412234 5.312514 2.136598 2.438514 11 12 13 14 15 11 C 0.000000 12 H 1.073564 0.000000 13 C 2.500263 2.755263 0.000000 14 H 2.670587 2.510900 1.084093 0.000000 15 H 1.073716 1.824147 3.482702 3.734199 0.000000 16 H 3.297241 3.669506 1.085218 1.752266 4.184476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9019029 2.8458978 2.0384111 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 223.0769240563 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) = -231.689441121 A.U. after 9 cycles Convg = 0.2651D-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 -0.000270284 0.000740771 0.000230049 2 1 0.000048173 0.000071239 0.000008973 3 6 0.000004391 -0.000393767 -0.000443378 4 1 0.000019920 -0.000118811 -0.000093886 5 6 -0.002497635 -0.000331714 -0.000431234 6 1 -0.000217395 -0.000010325 -0.000015625 7 1 0.000207345 -0.000186973 -0.000128824 8 1 -0.000156253 0.000152782 -0.000044426 9 6 0.000202268 0.000859258 -0.000287576 10 1 -0.000021413 0.000032097 0.000014107 11 6 0.002520338 -0.000334822 0.000414440 12 1 0.000195363 0.000007286 0.000060548 13 6 -0.000156770 -0.000474643 0.000521369 14 1 -0.000033413 -0.000100860 0.000063122 15 1 0.000177265 0.000120392 0.000017965 16 1 -0.000021899 -0.000031910 0.000114375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520338 RMS 0.000575950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026677 Magnitude of corrector gradient = 0.0034945052 Magnitude of analytic gradient = 0.0039903012 Magnitude of difference = 0.0017612688 Angle between gradients (degrees)= 26.1579 Pt 27 Step number 28 out of a maximum of 50 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 -1.519010 -0.005398 0.278445 2 1 0 -1.925688 0.140238 1.264584 3 6 0 -0.731554 1.151993 -0.281668 4 1 0 -0.692854 1.094839 -1.363654 5 6 0 -1.680033 -1.161427 -0.330046 6 1 0 -1.275147 -1.346933 -1.306934 7 1 0 -1.211686 2.088016 -0.016549 8 1 0 -2.216408 -1.972191 0.125126 9 6 0 1.518636 0.004319 -0.278526 10 1 0 1.924511 0.152430 -1.264617 11 6 0 1.687747 -1.150658 0.329984 12 1 0 1.284324 -1.338770 1.307055 13 6 0 0.723959 1.156711 0.281699 14 1 0 0.685348 1.099143 1.363629 15 1 0 2.229495 -1.957839 -0.125361 16 1 0 1.199037 2.095791 0.017017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076600 0.000000 3 C 1.507769 2.200113 0.000000 4 H 2.142322 3.055941 1.084185 0.000000 5 C 1.316279 2.073047 2.500773 2.670880 0.000000 6 H 2.091079 3.040985 2.755231 2.510883 1.073617 7 H 2.136317 2.438224 1.084874 1.752221 3.297955 8 H 2.092402 2.417693 3.482930 3.734215 1.073415 9 C 3.088301 3.776643 2.525969 2.693960 3.404864 10 H 3.776743 4.606630 3.003331 2.783620 3.948719 11 C 3.405520 3.949279 3.395488 3.684824 3.431864 12 H 3.270260 3.534607 3.576549 4.118782 3.391012 13 C 2.526147 3.003317 1.560744 2.172181 3.395169 14 H 2.693851 2.783311 2.171959 3.055737 3.684256 15 H 4.245748 4.857924 4.296894 4.403673 3.995069 16 H 3.445449 3.891595 2.169596 2.547038 4.361073 6 7 8 9 10 6 H 0.000000 7 H 3.669877 0.000000 8 H 1.824203 4.185071 0.000000 9 C 3.269362 3.444573 4.245007 0.000000 10 H 3.533793 3.891002 4.857223 1.076590 0.000000 11 C 3.390688 4.360712 3.994910 1.316380 2.072885 12 H 3.658401 4.441267 3.748773 2.091138 3.040890 13 C 3.576089 2.168641 4.296545 1.507769 2.200226 14 H 4.118099 2.545879 4.403087 2.142354 3.056054 15 H 3.748578 5.312486 4.452977 2.092569 2.417469 16 H 4.441484 2.410969 5.312761 2.136291 2.438349 11 12 13 14 15 11 C 0.000000 12 H 1.073686 0.000000 13 C 2.501034 2.755501 0.000000 14 H 2.671110 2.511054 1.084148 0.000000 15 H 1.073485 1.824393 3.483210 3.734517 0.000000 16 H 3.297911 3.669833 1.085185 1.752297 4.184976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993418 2.8460558 2.0382658 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 223.0530568866 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) = -231.689440967 A.U. after 9 cycles Convg = 0.2536D-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 -0.000633075 -0.000448456 -0.000393462 2 1 0.000008512 0.000012875 0.000025664 3 6 0.000417507 -0.000561973 -0.000429980 4 1 0.000107173 -0.000086118 0.000027384 5 6 -0.002021676 0.001013078 0.000158622 6 1 -0.000294626 0.000008221 -0.000050783 7 1 -0.000168740 0.000147468 -0.000098281 8 1 -0.000314943 -0.000002367 0.000070116 9 6 0.000783995 -0.000589325 0.000476340 10 1 -0.000044788 0.000045629 -0.000049500 11 6 0.001948983 0.001116250 -0.000164030 12 1 0.000319137 -0.000000343 0.000006394 13 6 -0.000273366 -0.000584055 0.000360032 14 1 -0.000088196 -0.000106314 0.000004454 15 1 0.000284644 0.000043125 -0.000044892 16 1 -0.000030539 -0.000007697 0.000101922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021676 RMS 0.000537625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025368 Magnitude of corrector gradient = 0.0035187178 Magnitude of analytic gradient = 0.0037247753 Magnitude of difference = 0.0017222942 Angle between gradients (degrees)= 27.3199 Pt 27 Step number 29 out of a maximum of 50 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 -1.519570 -0.005632 0.277992 2 1 0 -1.927010 0.139987 1.263872 3 6 0 -0.731332 1.151910 -0.281623 4 1 0 -0.691746 1.094609 -1.363448 5 6 0 -1.679621 -1.160990 -0.329766 6 1 0 -1.275227 -1.346797 -1.306804 7 1 0 -1.213028 2.088117 -0.017410 8 1 0 -2.216879 -1.971710 0.125276 9 6 0 1.519300 0.003979 -0.278102 10 1 0 1.924972 0.152290 -1.264330 11 6 0 1.687349 -1.150227 0.329779 12 1 0 1.284768 -1.338675 1.306992 13 6 0 0.723795 1.156463 0.281692 14 1 0 0.684828 1.098858 1.363562 15 1 0 2.229654 -1.957395 -0.125445 16 1 0 1.198855 2.095657 0.017227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076649 0.000000 3 C 1.508109 2.200498 0.000000 4 H 2.142463 3.056140 1.084064 0.000000 5 C 1.315233 2.072058 2.500215 2.670603 0.000000 6 H 2.090456 3.040349 2.755060 2.510802 1.073620 7 H 2.136589 2.438578 1.085505 1.752316 3.297267 8 H 2.091656 2.416544 3.482731 3.734253 1.073768 9 C 3.089347 3.777994 2.526481 2.693729 3.404838 10 H 3.777375 4.607572 3.003482 2.782984 3.948570 11 C 3.405453 3.949781 3.394653 3.683260 3.430977 12 H 3.271110 3.536074 3.576503 4.118098 3.390892 13 C 2.526492 3.004108 1.560365 2.171191 3.394242 14 H 2.694017 2.784073 2.171395 3.054760 3.683054 15 H 4.246036 4.858710 4.296465 4.402495 3.994802 16 H 3.445758 3.892274 2.169237 2.546121 4.360249 6 7 8 9 10 6 H 0.000000 7 H 3.669474 0.000000 8 H 1.824302 4.184527 0.000000 9 C 3.269894 3.446332 4.245597 0.000000 10 H 3.534168 3.892207 4.857706 1.076667 0.000000 11 C 3.390266 4.361146 3.994954 1.315276 2.072245 12 H 3.658630 4.442514 3.749495 2.090515 3.040483 13 C 3.575713 2.169959 4.296218 1.508118 2.200313 14 H 4.117511 2.547071 4.402458 2.142467 3.056103 15 H 3.748684 5.313181 4.453619 2.091625 2.416746 16 H 4.441242 2.412143 5.312474 2.136591 2.438506 11 12 13 14 15 11 C 0.000000 12 H 1.073559 0.000000 13 C 2.500314 2.755295 0.000000 14 H 2.670606 2.510915 1.084103 0.000000 15 H 1.073706 1.824144 3.482741 3.734208 0.000000 16 H 3.297284 3.669539 1.085223 1.752271 4.184511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9018160 2.8460065 2.0384522 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 223.0778444595 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) = -231.689440586 A.U. after 9 cycles Convg = 0.2512D-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 -0.000247726 0.000788939 0.000252974 2 1 0.000044054 0.000067080 0.000004662 3 6 -0.000017773 -0.000402936 -0.000451322 4 1 0.000025336 -0.000116549 -0.000088501 5 6 -0.002507270 -0.000366316 -0.000446570 6 1 -0.000215171 -0.000008400 -0.000019846 7 1 0.000189555 -0.000174184 -0.000128763 8 1 -0.000159863 0.000148603 -0.000041483 9 6 0.000223223 0.000796397 -0.000249821 10 1 -0.000022828 0.000031445 0.000012154 11 6 0.002499189 -0.000265554 0.000378660 12 1 0.000196613 0.000006969 0.000064618 13 6 -0.000127520 -0.000489486 0.000527347 14 1 -0.000037872 -0.000099477 0.000056202 15 1 0.000183441 0.000117097 0.000015145 16 1 -0.000025387 -0.000033629 0.000114544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507270 RMS 0.000573793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024921 Magnitude of corrector gradient = 0.0034919365 Magnitude of analytic gradient = 0.0039753577 Magnitude of difference = 0.0017221159 Angle between gradients (degrees)= 25.6311 Pt 27 Step number 30 out of a maximum of 50 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 -1.518991 -0.005385 0.278449 2 1 0 -1.925743 0.140224 1.264558 3 6 0 -0.731581 1.152012 -0.281663 4 1 0 -0.692834 1.094868 -1.363639 5 6 0 -1.680003 -1.161439 -0.330052 6 1 0 -1.275086 -1.346927 -1.306936 7 1 0 -1.211769 2.088035 -0.016554 8 1 0 -2.216381 -1.972210 0.125119 9 6 0 1.518659 0.004298 -0.278506 10 1 0 1.924550 0.152403 -1.264594 11 6 0 1.687676 -1.150651 0.329969 12 1 0 1.284241 -1.338763 1.307039 13 6 0 0.723999 1.156705 0.281698 14 1 0 0.685354 1.099169 1.363618 15 1 0 2.229435 -1.957848 -0.125357 16 1 0 1.199058 2.095783 0.016992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076596 0.000000 3 C 1.507749 2.200122 0.000000 4 H 2.142322 3.055950 1.084177 0.000000 5 C 1.316305 2.073041 2.500780 2.670903 0.000000 6 H 2.091093 3.040979 2.755227 2.510895 1.073623 7 H 2.136310 2.438232 1.084897 1.752231 3.297970 8 H 2.092430 2.417678 3.482939 3.734242 1.073421 9 C 3.088302 3.776696 2.526032 2.693986 3.404855 10 H 3.776752 4.606681 3.003399 2.783658 3.948715 11 C 3.405437 3.949255 3.395461 3.684765 3.431764 12 H 3.270169 3.534573 3.576517 4.118727 3.390907 13 C 2.526157 3.003395 1.560805 2.172182 3.395181 14 H 2.693839 2.783382 2.171968 3.055708 3.684261 15 H 4.245688 4.857908 4.296891 4.403643 3.994980 16 H 3.445440 3.891660 2.169624 2.547005 4.361070 6 7 8 9 10 6 H 0.000000 7 H 3.669885 0.000000 8 H 1.824226 4.185081 0.000000 9 C 3.269325 3.444679 4.245000 0.000000 10 H 3.533759 3.891114 4.857221 1.076593 0.000000 11 C 3.390567 4.360728 3.994820 1.316327 2.072846 12 H 3.658291 4.441274 3.748673 2.091105 3.040867 13 C 3.576069 2.168762 4.296564 1.507765 2.200219 14 H 4.118078 2.545939 4.403103 2.142361 3.056054 15 H 3.748469 5.312522 4.452890 2.092528 2.417432 16 H 4.441445 2.411073 5.312766 2.136300 2.438345 11 12 13 14 15 11 C 0.000000 12 H 1.073691 0.000000 13 C 2.500979 2.755460 0.000000 14 H 2.671099 2.511052 1.084138 0.000000 15 H 1.073495 1.824395 3.483169 3.734513 0.000000 16 H 3.297884 3.669821 1.085181 1.752293 4.184957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993267 2.8461100 2.0382842 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 223.0533335603 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) = -231.689440431 A.U. after 9 cycles Convg = 0.2400D-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 -0.000652994 -0.000487870 -0.000411934 2 1 0.000012385 0.000016861 0.000029398 3 6 0.000440950 -0.000552842 -0.000421253 4 1 0.000101888 -0.000088569 0.000021604 5 6 -0.002013591 0.001039900 0.000170089 6 1 -0.000297151 0.000006446 -0.000046828 7 1 -0.000152269 0.000135643 -0.000098701 8 1 -0.000312336 0.000001421 0.000067464 9 6 0.000764404 -0.000527931 0.000439661 10 1 -0.000043578 0.000046329 -0.000047513 11 6 0.001969084 0.001048690 -0.000129305 12 1 0.000318542 -0.000000031 0.000002662 13 6 -0.000303121 -0.000569886 0.000353515 14 1 -0.000083928 -0.000107902 0.000011359 15 1 0.000279560 0.000046267 -0.000042299 16 1 -0.000027846 -0.000006526 0.000102079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013591 RMS 0.000535259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023731 Magnitude of corrector gradient = 0.0035190797 Magnitude of analytic gradient = 0.0037083819 Magnitude of difference = 0.0016820157 Angle between gradients (degrees)= 26.7504 Pt 27 Step number 31 out of a maximum of 50 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 -1.519568 -0.005646 0.277994 2 1 0 -1.926971 0.139984 1.263891 3 6 0 -0.731310 1.151914 -0.281607 4 1 0 -0.691802 1.094637 -1.363445 5 6 0 -1.679565 -1.160993 -0.329758 6 1 0 -1.275154 -1.346804 -1.306782 7 1 0 -1.212953 2.088108 -0.017343 8 1 0 -2.216792 -1.971733 0.125274 9 6 0 1.519260 0.003994 -0.278127 10 1 0 1.924952 0.152296 -1.264345 11 6 0 1.687330 -1.150251 0.329790 12 1 0 1.284712 -1.338685 1.306986 13 6 0 0.723763 1.156488 0.281673 14 1 0 0.684860 1.098887 1.363555 15 1 0 2.229596 -1.957430 -0.125439 16 1 0 1.198842 2.095671 0.017187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076651 0.000000 3 C 1.508129 2.200494 0.000000 4 H 2.142462 3.056125 1.084073 0.000000 5 C 1.315214 2.072069 2.500209 2.670591 0.000000 6 H 2.090444 3.040355 2.755057 2.510806 1.073615 7 H 2.136597 2.438559 1.085484 1.752305 3.297270 8 H 2.091636 2.416566 3.482726 3.734234 1.073762 9 C 3.089311 3.777939 2.526420 2.693736 3.404753 10 H 3.777363 4.607541 3.003454 2.783025 3.948509 11 C 3.405437 3.949737 3.394641 3.683319 3.430904 12 H 3.271055 3.535990 3.576459 4.118114 3.390788 13 C 2.526481 3.004068 1.560302 2.171189 3.394194 14 H 2.694057 2.784078 2.171385 3.054791 3.683053 15 H 4.245993 4.858645 4.296438 4.402538 3.994696 16 H 3.445767 3.892260 2.169203 2.546124 4.360213 6 7 8 9 10 6 H 0.000000 7 H 3.669488 0.000000 8 H 1.824281 4.184536 0.000000 9 C 3.269792 3.446234 4.245505 0.000000 10 H 3.534088 3.892150 4.857631 1.076664 0.000000 11 C 3.390179 4.361091 3.994850 1.315329 2.072283 12 H 3.658519 4.442419 3.749363 2.090545 3.040505 13 C 3.575658 2.169838 4.296172 1.508123 2.200324 14 H 4.117494 2.546985 4.402458 2.142460 3.056096 15 H 3.748561 5.313117 4.453474 2.091668 2.416787 16 H 4.441192 2.412054 5.312439 2.136584 2.438497 11 12 13 14 15 11 C 0.000000 12 H 1.073555 0.000000 13 C 2.500364 2.755325 0.000000 14 H 2.670625 2.510932 1.084113 0.000000 15 H 1.073697 1.824142 3.482781 3.734219 0.000000 16 H 3.297325 3.669571 1.085226 1.752273 4.184546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9017186 2.8461168 2.0384928 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 223.0786765733 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) = -231.689440056 A.U. after 9 cycles Convg = 0.2384D-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 -0.000230606 0.000820269 0.000267190 2 1 0.000040194 0.000063441 0.000001416 3 6 -0.000043126 -0.000411761 -0.000460750 4 1 0.000031005 -0.000114404 -0.000082408 5 6 -0.002513454 -0.000386024 -0.000454051 6 1 -0.000213568 -0.000006784 -0.000023897 7 1 0.000173880 -0.000163037 -0.000128640 8 1 -0.000162899 0.000145512 -0.000038973 9 6 0.000242820 0.000735121 -0.000213289 10 1 -0.000023875 0.000030972 0.000010022 11 6 0.002479227 -0.000198711 0.000344045 12 1 0.000197926 0.000006647 0.000068387 13 6 -0.000096271 -0.000502940 0.000534205 14 1 -0.000042414 -0.000098216 0.000049419 15 1 0.000188891 0.000114516 0.000012649 16 1 -0.000027729 -0.000034601 0.000114675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513454 RMS 0.000571354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023313 Magnitude of corrector gradient = 0.0034898806 Magnitude of analytic gradient = 0.0039584580 Magnitude of difference = 0.0016795753 Angle between gradients (degrees)= 25.0626 Pt 27 Step number 32 out of a maximum of 50 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 -1.518978 -0.005376 0.278450 2 1 0 -1.925800 0.140210 1.264531 3 6 0 -0.731612 1.152027 -0.281660 4 1 0 -0.692814 1.094894 -1.363626 5 6 0 -1.679968 -1.161448 -0.330054 6 1 0 -1.275026 -1.346919 -1.306937 7 1 0 -1.211846 2.088051 -0.016559 8 1 0 -2.216347 -1.972225 0.125115 9 6 0 1.518681 0.004278 -0.278487 10 1 0 1.924588 0.152379 -1.264572 11 6 0 1.687609 -1.150644 0.329954 12 1 0 1.284164 -1.338757 1.307025 13 6 0 0.724041 1.156701 0.281698 14 1 0 0.685358 1.099193 1.363608 15 1 0 2.229374 -1.957856 -0.125355 16 1 0 1.199082 2.095778 0.016972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076594 0.000000 3 C 1.507730 2.200128 0.000000 4 H 2.142324 3.055959 1.084168 0.000000 5 C 1.316319 2.073029 2.500777 2.670921 0.000000 6 H 2.091100 3.040971 2.755217 2.510903 1.073628 7 H 2.136305 2.438238 1.084917 1.752241 3.297978 8 H 2.092446 2.417658 3.482938 3.734263 1.073426 9 C 3.088308 3.776749 2.526096 2.694009 3.404840 10 H 3.776764 4.606733 3.003466 2.783692 3.948707 11 C 3.405362 3.949235 3.395437 3.684707 3.431662 12 H 3.270089 3.534546 3.576490 4.118674 3.390804 13 C 2.526177 3.003476 1.560871 2.172186 3.395190 14 H 2.693834 2.783453 2.171982 3.055681 3.684258 15 H 4.245631 4.857894 4.296887 4.403610 3.994887 16 H 3.445442 3.891727 2.169660 2.546977 4.361064 6 7 8 9 10 6 H 0.000000 7 H 3.669890 0.000000 8 H 1.824244 4.185086 0.000000 9 C 3.269288 3.444779 4.244985 0.000000 10 H 3.533726 3.891219 4.857213 1.076595 0.000000 11 C 3.390448 4.360741 3.994725 1.316276 2.072810 12 H 3.658185 4.441279 3.748569 2.091074 3.040845 13 C 3.576051 2.168878 4.296577 1.507760 2.200210 14 H 4.118056 2.545995 4.403109 2.142369 3.056056 15 H 3.748359 5.312551 4.452794 2.092487 2.417396 16 H 4.441408 2.411174 5.312768 2.136308 2.438342 11 12 13 14 15 11 C 0.000000 12 H 1.073695 0.000000 13 C 2.500926 2.755420 0.000000 14 H 2.671088 2.511050 1.084128 0.000000 15 H 1.073503 1.824395 3.483128 3.734507 0.000000 16 H 3.297859 3.669810 1.085178 1.752291 4.184938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993219 2.8461603 2.0383021 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 223.0536670259 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) = -231.689439899 A.U. after 9 cycles Convg = 0.2273D-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 -0.000667982 -0.000511737 -0.000422388 2 1 0.000016044 0.000020359 0.000032138 3 6 0.000467225 -0.000544076 -0.000411016 4 1 0.000096379 -0.000090910 0.000015173 5 6 -0.002008718 0.001053051 0.000174312 6 1 -0.000299060 0.000004948 -0.000043051 7 1 -0.000137614 0.000125210 -0.000099172 8 1 -0.000310248 0.000004161 0.000065234 9 6 0.000746295 -0.000468813 0.000404561 10 1 -0.000042669 0.000046799 -0.000045357 11 6 0.001987820 0.000984383 -0.000096095 12 1 0.000317894 0.000000311 -0.000000771 13 6 -0.000335150 -0.000557272 0.000346261 14 1 -0.000079624 -0.000109318 0.000018045 15 1 0.000275238 0.000048594 -0.000040102 16 1 -0.000025829 -0.000005692 0.000102227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008718 RMS 0.000532863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022240 Magnitude of corrector gradient = 0.0035192451 Magnitude of analytic gradient = 0.0036917800 Magnitude of difference = 0.0016389323 Angle between gradients (degrees)= 26.1332 Pt 27 Step number 33 out of a maximum of 50 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 -1.519561 -0.005657 0.278000 2 1 0 -1.926929 0.139981 1.263912 3 6 0 -0.731285 1.151921 -0.281590 4 1 0 -0.691858 1.094666 -1.363441 5 6 0 -1.679515 -1.161000 -0.329753 6 1 0 -1.275084 -1.346810 -1.306762 7 1 0 -1.212882 2.088102 -0.017277 8 1 0 -2.216715 -1.971758 0.125268 9 6 0 1.519221 0.004007 -0.278150 10 1 0 1.924933 0.152299 -1.264358 11 6 0 1.687307 -1.150275 0.329799 12 1 0 1.284654 -1.338694 1.306979 13 6 0 0.723730 1.156512 0.281652 14 1 0 0.684892 1.098918 1.363547 15 1 0 2.229541 -1.957465 -0.125432 16 1 0 1.198829 2.095682 0.017147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076653 0.000000 3 C 1.508146 2.200491 0.000000 4 H 2.142460 3.056110 1.084083 0.000000 5 C 1.315206 2.072084 2.500212 2.670582 0.000000 6 H 2.090439 3.040365 2.755060 2.510811 1.073610 7 H 2.136602 2.438541 1.085464 1.752295 3.297279 8 H 2.091627 2.416594 3.482729 3.734220 1.073758 9 C 3.089270 3.777882 2.526360 2.693745 3.404675 10 H 3.777348 4.607509 3.003426 2.783068 3.948454 11 C 3.405413 3.949688 3.394627 3.683375 3.430833 12 H 3.270994 3.535901 3.576411 4.118129 3.390687 13 C 2.526460 3.004024 1.560234 2.171186 3.394151 14 H 2.694088 2.784080 2.171369 3.054820 3.683058 15 H 4.245948 4.858580 4.296412 4.402584 3.994599 16 H 3.445768 3.892243 2.169163 2.546125 4.360182 6 7 8 9 10 6 H 0.000000 7 H 3.669505 0.000000 8 H 1.824264 4.184550 0.000000 9 C 3.269693 3.446142 4.245422 0.000000 10 H 3.534011 3.892098 4.857564 1.076661 0.000000 11 C 3.390092 4.361038 3.994753 1.315379 2.072319 12 H 3.658410 4.442327 3.749239 2.090574 3.040525 13 C 3.575603 2.169720 4.296131 1.508128 2.200336 14 H 4.117481 2.546902 4.402466 2.142453 3.056088 15 H 3.748444 5.313058 4.453341 2.091710 2.416825 16 H 4.441142 2.411969 5.312410 2.136576 2.438487 11 12 13 14 15 11 C 0.000000 12 H 1.073551 0.000000 13 C 2.500413 2.755355 0.000000 14 H 2.670644 2.510949 1.084123 0.000000 15 H 1.073689 1.824141 3.482820 3.734230 0.000000 16 H 3.297363 3.669601 1.085230 1.752274 4.184579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9016142 2.8462283 2.0385331 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 223.0794483251 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) = -231.689439531 A.U. after 9 cycles Convg = 0.2263D-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 -0.000218036 0.000836982 0.000273866 2 1 0.000036511 0.000060248 -0.000000891 3 6 -0.000071021 -0.000420264 -0.000471800 4 1 0.000036860 -0.000112323 -0.000075687 5 6 -0.002516800 -0.000392879 -0.000454675 6 1 -0.000212504 -0.000005418 -0.000027772 7 1 0.000159769 -0.000153084 -0.000128450 8 1 -0.000165368 0.000143430 -0.000036884 9 6 0.000260816 0.000676964 -0.000178758 10 1 -0.000024687 0.000030767 0.000007745 11 6 0.002461022 -0.000136018 0.000311358 12 1 0.000199187 0.000006270 0.000071829 13 6 -0.000062430 -0.000514726 0.000541734 14 1 -0.000046919 -0.000097148 0.000042938 15 1 0.000193436 0.000112831 0.000010624 16 1 -0.000029836 -0.000035632 0.000114824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516800 RMS 0.000568740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021864 Magnitude of corrector gradient = 0.0034882996 Magnitude of analytic gradient = 0.0039403429 Magnitude of difference = 0.0016348026 Angle between gradients (degrees)= 24.4651 Pt 27 Step number 34 out of a maximum of 50 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 -1.518972 -0.005371 0.278447 2 1 0 -1.925858 0.140196 1.264503 3 6 0 -0.731646 1.152040 -0.281659 4 1 0 -0.692793 1.094918 -1.363614 5 6 0 -1.679931 -1.161453 -0.330054 6 1 0 -1.274966 -1.346911 -1.306934 7 1 0 -1.211922 2.088066 -0.016563 8 1 0 -2.216307 -1.972238 0.125114 9 6 0 1.518702 0.004259 -0.278469 10 1 0 1.924622 0.152358 -1.264552 11 6 0 1.687545 -1.150637 0.329941 12 1 0 1.284093 -1.338751 1.307012 13 6 0 0.724084 1.156697 0.281700 14 1 0 0.685363 1.099214 1.363601 15 1 0 2.229312 -1.957864 -0.125355 16 1 0 1.199104 2.095775 0.016952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076593 0.000000 3 C 1.507714 2.200134 0.000000 4 H 2.142328 3.055968 1.084157 0.000000 5 C 1.316322 2.073012 2.500766 2.670935 0.000000 6 H 2.091101 3.040960 2.755203 2.510910 1.073633 7 H 2.136303 2.438244 1.084935 1.752250 3.297981 8 H 2.092451 2.417632 3.482929 3.734281 1.073429 9 C 3.088318 3.776803 2.526159 2.694028 3.404820 10 H 3.776779 4.606785 3.003532 2.783720 3.948694 11 C 3.405295 3.949220 3.395418 3.684651 3.431560 12 H 3.270018 3.534526 3.576467 4.118624 3.390701 13 C 2.526205 3.003559 1.560944 2.172191 3.395195 14 H 2.693838 2.783526 2.172001 3.055656 3.684250 15 H 4.245575 4.857880 4.296883 4.403573 3.994790 16 H 3.445450 3.891794 2.169700 2.546949 4.361053 6 7 8 9 10 6 H 0.000000 7 H 3.669891 0.000000 8 H 1.824258 4.185084 0.000000 9 C 3.269249 3.444873 4.244963 0.000000 10 H 3.533691 3.891317 4.857197 1.076598 0.000000 11 C 3.390333 4.360753 3.994627 1.316228 2.072778 12 H 3.658082 4.441285 3.748464 2.091045 3.040826 13 C 3.576034 2.168992 4.296586 1.507754 2.200202 14 H 4.118032 2.546050 4.403108 2.142376 3.056058 15 H 3.748247 5.312576 4.452692 2.092448 2.417362 16 H 4.441372 2.411270 5.312763 2.136318 2.438340 11 12 13 14 15 11 C 0.000000 12 H 1.073699 0.000000 13 C 2.500875 2.755383 0.000000 14 H 2.671077 2.511046 1.084118 0.000000 15 H 1.073509 1.824394 3.483087 3.734500 0.000000 16 H 3.297836 3.669801 1.085174 1.752291 4.184921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993242 2.8462071 2.0383195 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 223.0540309878 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) = -231.689439369 A.U. after 8 cycles Convg = 0.9731D-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 -0.000678885 -0.000522121 -0.000425887 2 1 0.000019576 0.000023444 0.000034009 3 6 0.000495855 -0.000535608 -0.000399115 4 1 0.000090683 -0.000093196 0.000008136 5 6 -0.002006571 0.001054345 0.000172204 6 1 -0.000300429 0.000003665 -0.000039449 7 1 -0.000124236 0.000115743 -0.000099694 8 1 -0.000308628 0.000005960 0.000063399 9 6 0.000729939 -0.000413418 0.000371757 10 1 -0.000041944 0.000046958 -0.000043062 11 6 0.002004726 0.000924903 -0.000065121 12 1 0.000317295 0.000000727 -0.000003892 13 6 -0.000370172 -0.000546459 0.000338452 14 1 -0.000075384 -0.000110496 0.000024361 15 1 0.000271795 0.000049977 -0.000038411 16 1 -0.000023620 -0.000004423 0.000102312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006571 RMS 0.000530490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020915 Magnitude of corrector gradient = 0.0035193397 Magnitude of analytic gradient = 0.0036753414 Magnitude of difference = 0.0015944014 Angle between gradients (degrees)= 25.4882 Pt 27 Step number 35 out of a maximum of 50 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 -1.519547 -0.005664 0.278010 2 1 0 -1.926884 0.139978 1.263934 3 6 0 -0.731256 1.151929 -0.281570 4 1 0 -0.691914 1.094696 -1.363437 5 6 0 -1.679469 -1.161010 -0.329751 6 1 0 -1.275016 -1.346818 -1.306746 7 1 0 -1.212813 2.088098 -0.017212 8 1 0 -2.216646 -1.971784 0.125261 9 6 0 1.519183 0.004018 -0.278172 10 1 0 1.924918 0.152299 -1.264369 11 6 0 1.687283 -1.150299 0.329808 12 1 0 1.284593 -1.338703 1.306971 13 6 0 0.723695 1.156534 0.281631 14 1 0 0.684923 1.098949 1.363537 15 1 0 2.229489 -1.957500 -0.125424 16 1 0 1.198820 2.095693 0.017107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076653 0.000000 3 C 1.508163 2.200490 0.000000 4 H 2.142455 3.056095 1.084093 0.000000 5 C 1.315208 2.072104 2.500223 2.670577 0.000000 6 H 2.090440 3.040377 2.755068 2.510819 1.073605 7 H 2.136605 2.438525 1.085447 1.752285 3.297294 8 H 2.091628 2.416626 3.482740 3.734210 1.073755 9 C 3.089226 3.777824 2.526299 2.693757 3.404604 10 H 3.777330 4.607477 3.003400 2.783116 3.948405 11 C 3.405383 3.949634 3.394608 3.683430 3.430765 12 H 3.270926 3.535807 3.576360 4.118141 3.390589 13 C 2.526431 3.003977 1.560160 2.171179 3.394112 14 H 2.694110 2.784076 2.171347 3.054846 3.683068 15 H 4.245903 4.858515 4.296387 4.402633 3.994509 16 H 3.445764 3.892226 2.169122 2.546129 4.360157 6 7 8 9 10 6 H 0.000000 7 H 3.669525 0.000000 8 H 1.824251 4.184570 0.000000 9 C 3.269598 3.446054 4.245347 0.000000 10 H 3.533939 3.892052 4.857504 1.076658 0.000000 11 C 3.390007 4.360985 3.994663 1.315425 2.072349 12 H 3.658303 4.442235 3.749120 2.090600 3.040541 13 C 3.575550 2.169604 4.296095 1.508135 2.200349 14 H 4.117469 2.546818 4.402480 2.142446 3.056080 15 H 3.748335 5.313004 4.453219 2.091750 2.416860 16 H 4.441096 2.411889 5.312389 2.136569 2.438479 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 C 2.500459 2.755383 0.000000 14 H 2.670662 2.510966 1.084132 0.000000 15 H 1.073684 1.824142 3.482860 3.734243 0.000000 16 H 3.297399 3.669629 1.085235 1.752273 4.184611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015054 2.8463411 2.0385733 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 223.0801880617 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) = -231.689439007 A.U. after 8 cycles Convg = 0.9355D-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 -0.000209180 0.000841053 0.000274005 2 1 0.000032924 0.000057413 -0.000002391 3 6 -0.000101118 -0.000428544 -0.000484684 4 1 0.000042881 -0.000110250 -0.000068357 5 6 -0.002517752 -0.000388549 -0.000449277 6 1 -0.000211882 -0.000004227 -0.000031492 7 1 0.000146684 -0.000143903 -0.000128188 8 1 -0.000167348 0.000142225 -0.000035177 9 6 0.000276863 0.000623322 -0.000146904 10 1 -0.000025363 0.000030904 0.000005345 11 6 0.002445027 -0.000078946 0.000281281 12 1 0.000200282 0.000005792 0.000074950 13 6 -0.000025155 -0.000524621 0.000549797 14 1 -0.000051303 -0.000096322 0.000036886 15 1 0.000196993 0.000112132 0.000009157 16 1 -0.000032554 -0.000037480 0.000115049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517752 RMS 0.000566057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020602 Magnitude of corrector gradient = 0.0034871816 Magnitude of analytic gradient = 0.0039217608 Magnitude of difference = 0.0015894149 Angle between gradients (degrees)= 23.8590 Pt 27 Step number 36 out of a maximum of 50 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 -1.518970 -0.005370 0.278441 2 1 0 -1.925919 0.140181 1.264473 3 6 0 -0.731684 1.152051 -0.281661 4 1 0 -0.692770 1.094941 -1.363602 5 6 0 -1.679889 -1.161454 -0.330050 6 1 0 -1.274907 -1.346903 -1.306930 7 1 0 -1.211997 2.088078 -0.016569 8 1 0 -2.216260 -1.972249 0.125114 9 6 0 1.518721 0.004243 -0.278453 10 1 0 1.924651 0.152339 -1.264535 11 6 0 1.687486 -1.150630 0.329929 12 1 0 1.284026 -1.338745 1.307001 13 6 0 0.724128 1.156695 0.281704 14 1 0 0.685370 1.099235 1.363596 15 1 0 2.229249 -1.957871 -0.125356 16 1 0 1.199120 2.095772 0.016933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076593 0.000000 3 C 1.507699 2.200139 0.000000 4 H 2.142334 3.055978 1.084146 0.000000 5 C 1.316316 2.072991 2.500748 2.670947 0.000000 6 H 2.091095 3.040946 2.755184 2.510916 1.073637 7 H 2.136302 2.438249 1.084952 1.752260 3.297978 8 H 2.092448 2.417602 3.482913 3.734294 1.073432 9 C 3.088331 3.776857 2.526222 2.694043 3.404794 10 H 3.776794 4.606835 3.003595 2.783740 3.948674 11 C 3.405235 3.949210 3.395403 3.684597 3.431458 12 H 3.269956 3.534513 3.576450 4.118576 3.390599 13 C 2.526241 3.003646 1.561022 2.172199 3.395197 14 H 2.693849 2.783602 2.172027 3.055633 3.684237 15 H 4.245522 4.857867 4.296879 4.403534 3.994689 16 H 3.445460 3.891859 2.169740 2.546917 4.361034 6 7 8 9 10 6 H 0.000000 7 H 3.669889 0.000000 8 H 1.824268 4.185078 0.000000 9 C 3.269207 3.444963 4.244935 0.000000 10 H 3.533652 3.891409 4.857175 1.076601 0.000000 11 C 3.390221 4.360767 3.994526 1.316185 2.072750 12 H 3.657983 4.441293 3.748358 2.091019 3.040811 13 C 3.576018 2.169106 4.296591 1.507746 2.200191 14 H 4.118007 2.546108 4.403102 2.142383 3.056060 15 H 3.748134 5.312599 4.452583 2.092410 2.417333 16 H 4.441332 2.411362 5.312751 2.136326 2.438337 11 12 13 14 15 11 C 0.000000 12 H 1.073702 0.000000 13 C 2.500826 2.755347 0.000000 14 H 2.671066 2.511043 1.084109 0.000000 15 H 1.073512 1.824393 3.483045 3.734492 0.000000 16 H 3.297817 3.669794 1.085167 1.752292 4.184905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8993310 2.8462508 2.0383363 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 223.0544004991 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) = -231.689438837 A.U. after 8 cycles Convg = 0.8461D-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 -0.000686461 -0.000520790 -0.000423280 2 1 0.000023060 0.000026214 0.000035128 3 6 0.000526671 -0.000527318 -0.000385300 4 1 0.000084801 -0.000095488 0.000000486 5 6 -0.002006816 0.001045203 0.000164464 6 1 -0.000301329 0.000002519 -0.000035981 7 1 -0.000111618 0.000106823 -0.000100270 8 1 -0.000307360 0.000006988 0.000061891 9 6 0.000715644 -0.000363165 0.000341900 10 1 -0.000041301 0.000046743 -0.000040654 11 6 0.002019437 0.000871648 -0.000037045 12 1 0.000316844 0.000001259 -0.000006737 13 6 -0.000409169 -0.000537629 0.000330221 14 1 -0.000071265 -0.000111390 0.000030196 15 1 0.000269264 0.000050368 -0.000037289 16 1 -0.000020402 -0.000001985 0.000102270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019437 RMS 0.000528222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019790 Magnitude of corrector gradient = 0.0035194621 Magnitude of analytic gradient = 0.0036596263 Magnitude of difference = 0.0015501739 Angle between gradients (degrees)= 24.8411 Pt 27 Step number 37 out of a maximum of 50 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 -1.519529 -0.005668 0.278022 2 1 0 -1.926836 0.139976 1.263958 3 6 0 -0.731223 1.151939 -0.281549 4 1 0 -0.691971 1.094726 -1.363432 5 6 0 -1.679428 -1.161022 -0.329751 6 1 0 -1.274952 -1.346826 -1.306733 7 1 0 -1.212742 2.088095 -0.017146 8 1 0 -2.216584 -1.971812 0.125251 9 6 0 1.519148 0.004027 -0.278192 10 1 0 1.924908 0.152297 -1.264377 11 6 0 1.687254 -1.150321 0.329814 12 1 0 1.284529 -1.338711 1.306962 13 6 0 0.723658 1.156555 0.281607 14 1 0 0.684949 1.098980 1.363526 15 1 0 2.229439 -1.957534 -0.125415 16 1 0 1.198818 2.095702 0.017071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076652 0.000000 3 C 1.508178 2.200489 0.000000 4 H 2.142449 3.056078 1.084105 0.000000 5 C 1.315219 2.072128 2.500241 2.670574 0.000000 6 H 2.090448 3.040392 2.755081 2.510828 1.073600 7 H 2.136606 2.438509 1.085430 1.752275 3.297314 8 H 2.091638 2.416662 3.482759 3.734204 1.073752 9 C 3.089179 3.777765 2.526239 2.693774 3.404539 10 H 3.777313 4.607446 3.003376 2.783172 3.948363 11 C 3.405345 3.949574 3.394584 3.683481 3.430699 12 H 3.270851 3.535707 3.576305 4.118151 3.390493 13 C 2.526394 3.003925 1.560079 2.171171 3.394075 14 H 2.694122 2.784066 2.171317 3.054869 3.683080 15 H 4.245858 4.858449 4.296361 4.402683 3.994425 16 H 3.445760 3.892210 2.169082 2.546139 4.360142 6 7 8 9 10 6 H 0.000000 7 H 3.669549 0.000000 8 H 1.824242 4.184594 0.000000 9 C 3.269510 3.445970 4.245280 0.000000 10 H 3.533874 3.892011 4.857454 1.076655 0.000000 11 C 3.389921 4.360929 3.994577 1.315466 2.072375 12 H 3.658197 4.442142 3.749006 2.090623 3.040554 13 C 3.575497 2.169486 4.296062 1.508144 2.200364 14 H 4.117458 2.546731 4.402498 2.142440 3.056073 15 H 3.748231 5.312951 4.453107 2.091788 2.416890 16 H 4.441057 2.411814 5.312377 2.136562 2.438471 11 12 13 14 15 11 C 0.000000 12 H 1.073543 0.000000 13 C 2.500503 2.755409 0.000000 14 H 2.670680 2.510983 1.084140 0.000000 15 H 1.073681 1.824144 3.482900 3.734257 0.000000 16 H 3.297430 3.669654 1.085244 1.752272 4.184640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9013944 2.8464554 2.0386139 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 223.0809270290 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) = -231.689438481 A.U. after 8 cycles Convg = 0.7897D-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 -0.000203319 0.000834107 0.000268355 2 1 0.000029350 0.000054836 -0.000003189 3 6 -0.000133411 -0.000436740 -0.000499732 4 1 0.000049085 -0.000108112 -0.000060365 5 6 -0.002516617 -0.000374276 -0.000438462 6 1 -0.000211626 -0.000003143 -0.000035115 7 1 0.000134126 -0.000135097 -0.000127852 8 1 -0.000168949 0.000141727 -0.000033779 9 6 0.000290659 0.000575585 -0.000118356 10 1 -0.000026023 0.000031432 0.000002865 11 6 0.002431617 -0.000028824 0.000254417 12 1 0.000201094 0.000005171 0.000077816 13 6 0.000016700 -0.000532456 0.000558320 14 1 -0.000055522 -0.000095784 0.000031361 15 1 0.000199535 0.000112458 0.000008305 16 1 -0.000036700 -0.000040883 0.000115411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516617 RMS 0.000563416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019571 Magnitude of corrector gradient = 0.0034865435 Magnitude of analytic gradient = 0.0039034573 Magnitude of difference = 0.0015453827 Angle between gradients (degrees)= 23.2711 Pt 27 Step number 38 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30222 NET REACTION COORDINATE UP TO THIS POINT = 8.42621 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 38 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524146 -0.003411 0.277955 2 1 0 -1.921124 0.146082 1.267508 3 6 0 -0.729861 1.146367 -0.286757 4 1 0 -0.684221 1.080476 -1.368128 5 6 0 -1.707470 -1.157577 -0.331742 6 1 0 -1.312528 -1.346792 -1.312233 7 1 0 -1.209613 2.085692 -0.032250 8 1 0 -2.250992 -1.961532 0.127008 9 6 0 1.524339 0.005694 -0.277576 10 1 0 1.919603 0.157869 -1.267480 11 6 0 1.714545 -1.146007 0.331174 12 1 0 1.321568 -1.338327 1.312070 13 6 0 0.722468 1.150532 0.286897 14 1 0 0.676920 1.084516 1.368155 15 1 0 2.263643 -1.946284 -0.127545 16 1 0 1.196228 2.092850 0.032476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076641 0.000000 3 C 1.507241 2.198958 0.000000 4 H 2.142399 3.057711 1.084337 0.000000 5 C 1.318119 2.074314 2.503178 2.670208 0.000000 6 H 2.092403 3.042059 2.758068 2.507892 1.073845 7 H 2.135300 2.440841 1.085020 1.752446 3.294897 8 H 2.094118 2.419006 3.484835 3.734169 1.073412 9 C 3.098702 3.778652 2.526388 2.687414 3.435218 10 H 3.778066 4.601901 2.993093 2.764278 3.970096 11 C 3.434745 3.970429 3.407629 3.687673 3.485654 12 H 3.309000 3.566583 3.596986 4.130043 3.451067 13 C 2.525655 2.993175 1.561523 2.173198 3.408031 14 H 2.686412 2.764168 2.172922 3.056136 3.688082 15 H 4.276275 4.882258 4.307075 4.403433 4.053825 16 H 3.443110 3.877254 2.169691 2.553954 4.373716 6 7 8 9 10 6 H 0.000000 7 H 3.664818 0.000000 8 H 1.824838 4.182087 0.000000 9 C 3.308707 3.443990 4.276305 0.000000 10 H 3.565484 3.877407 4.881630 1.076708 0.000000 11 C 3.450257 4.373403 4.053671 1.316499 2.073122 12 H 3.718266 4.465196 3.815225 2.091526 3.041435 13 C 3.596532 2.170096 4.307199 1.507409 2.198772 14 H 4.129605 2.553917 4.403581 2.142524 3.057697 15 H 3.814691 5.322538 4.521831 2.092677 2.417700 16 H 4.464665 2.406723 5.322619 2.135418 2.440760 11 12 13 14 15 11 C 0.000000 12 H 1.074046 0.000000 13 C 2.502052 2.757593 0.000000 14 H 2.669687 2.507765 1.084229 0.000000 15 H 1.073487 1.824721 3.483855 3.733706 0.000000 16 H 3.293640 3.664157 1.084962 1.752272 4.180859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9291134 2.7966641 2.0195959 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 222.6568057846 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) = -231.689757683 A.U. after 10 cycles Convg = 0.4599D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001355568 -0.002778628 -0.001521698 2 1 0.000039161 -0.000036434 0.000038277 3 6 0.000971423 -0.000560816 -0.000262907 4 1 0.000073852 -0.000066292 0.000144267 5 6 -0.001017027 0.003140705 0.001201182 6 1 -0.000395953 0.000029134 0.000011188 7 1 -0.000063919 0.000105663 -0.000043147 8 1 -0.000258220 0.000062817 0.000077872 9 6 0.000795754 -0.000851763 0.000462009 10 1 -0.000003870 -0.000024871 0.000008613 11 6 0.001451252 0.001222345 -0.000085423 12 1 0.000402238 0.000072034 -0.000149645 13 6 -0.000927906 -0.000411304 0.000190595 14 1 -0.000053856 -0.000086169 -0.000062433 15 1 0.000205324 0.000049793 -0.000058028 16 1 0.000137314 0.000133786 0.000049278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140705 RMS 0.000821161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 50 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 -1.526152 -0.004862 0.276517 2 1 0 -1.923248 0.144964 1.266123 3 6 0 -0.728710 1.145594 -0.286497 4 1 0 -0.682464 1.079696 -1.367635 5 6 0 -1.705462 -1.155859 -0.330642 6 1 0 -1.313223 -1.346197 -1.311587 7 1 0 -1.209780 2.085146 -0.033016 8 1 0 -2.250716 -1.959732 0.127561 9 6 0 1.525003 0.005411 -0.277166 10 1 0 1.920580 0.157596 -1.266944 11 6 0 1.714137 -1.145150 0.331046 12 1 0 1.323944 -1.337631 1.312217 13 6 0 0.720811 1.150372 0.286577 14 1 0 0.675323 1.083602 1.367829 15 1 0 2.264271 -1.945139 -0.127712 16 1 0 1.195922 2.092999 0.033323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076778 0.000000 3 C 1.508791 2.199730 0.000000 4 H 2.142735 3.057768 1.084130 0.000000 5 C 1.313617 2.071046 2.500536 2.668255 0.000000 6 H 2.089639 3.039782 2.757079 2.507181 1.073467 7 H 2.136360 2.441537 1.085559 1.752198 3.292172 8 H 2.090143 2.415224 3.482959 3.732714 1.073995 9 C 3.101003 3.780430 2.525733 2.686284 3.433266 10 H 3.780030 4.603433 2.992684 2.763376 3.968628 11 C 3.435506 3.971062 3.405344 3.684991 3.483046 12 H 3.312400 3.569939 3.596621 4.129255 3.450989 13 C 2.526561 2.993560 1.558700 2.170390 3.403889 14 H 2.687417 2.764771 2.170702 3.053910 3.683495 15 H 4.277310 4.883300 4.305320 4.401169 4.052521 16 H 3.445265 3.878641 2.168886 2.552998 4.370993 6 7 8 9 10 6 H 0.000000 7 H 3.663271 0.000000 8 H 1.823860 4.179757 0.000000 9 C 3.309441 3.444408 4.275705 0.000000 10 H 3.566632 3.877781 4.881335 1.076708 0.000000 11 C 3.450155 4.372258 4.052779 1.315098 2.072037 12 H 3.720090 4.465961 3.816885 2.090532 3.040354 13 C 3.595035 2.168669 4.304417 1.508466 2.199654 14 H 4.127652 2.553247 4.400211 2.142537 3.057807 15 H 3.815593 5.321766 4.522222 2.091291 2.416085 16 H 4.464601 2.406629 5.320980 2.136053 2.441641 11 12 13 14 15 11 C 0.000000 12 H 1.073311 0.000000 13 C 2.501618 2.757873 0.000000 14 H 2.668593 2.507224 1.084266 0.000000 15 H 1.073820 1.823919 3.483690 3.732917 0.000000 16 H 3.292840 3.663493 1.085548 1.752373 4.180175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9362755 2.7977106 2.0208386 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 222.7584284221 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) = -231.689756647 A.U. after 9 cycles Convg = 0.5819D-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 0.000691187 0.002786547 0.001252876 2 1 -0.000005437 0.000019188 -0.000059072 3 6 -0.000681246 -0.000412600 -0.000567547 4 1 -0.000004719 -0.000067188 -0.000082393 5 6 -0.002971101 -0.002300273 -0.001232225 6 1 0.000014844 0.000018373 -0.000158655 7 1 0.000119793 -0.000173914 -0.000100855 8 1 0.000011136 0.000205026 -0.000090984 9 6 -0.000066802 0.000972394 -0.000269378 10 1 -0.000034881 0.000004945 -0.000004375 11 6 0.002494671 -0.000440686 0.000229289 12 1 -0.000013855 -0.000003443 0.000271276 13 6 0.000543069 -0.000554253 0.000696422 14 1 -0.000012285 -0.000045935 -0.000019615 15 1 0.000070297 0.000152032 0.000046245 16 1 -0.000154671 -0.000160214 0.000088990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971101 RMS 0.000857531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000217718 Magnitude of corrector gradient = 0.0031466041 Magnitude of analytic gradient = 0.0059411460 Magnitude of difference = 0.0051803456 Angle between gradients (degrees)= 60.5859 Pt 28 Step number 2 out of a maximum of 50 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 -1.523612 -0.003544 0.278226 2 1 0 -1.920381 0.145432 1.267819 3 6 0 -0.729980 1.146398 -0.286505 4 1 0 -0.684672 1.080777 -1.367762 5 6 0 -1.707573 -1.157337 -0.331895 6 1 0 -1.313164 -1.346219 -1.312571 7 1 0 -1.209454 2.085523 -0.031503 8 1 0 -2.250624 -1.961124 0.127049 9 6 0 1.524052 0.005505 -0.277797 10 1 0 1.919314 0.157176 -1.267674 11 6 0 1.714399 -1.145950 0.331238 12 1 0 1.321796 -1.337776 1.312267 13 6 0 0.722717 1.150535 0.286722 14 1 0 0.677377 1.084702 1.367834 15 1 0 2.263075 -1.946206 -0.127575 16 1 0 1.196615 2.092714 0.032055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076528 0.000000 3 C 1.507030 2.198842 0.000000 4 H 2.142160 3.057472 1.084194 0.000000 5 C 1.318077 2.074024 2.502986 2.669925 0.000000 6 H 2.092295 3.041734 2.757908 2.507660 1.073760 7 H 2.135142 2.440821 1.084840 1.752285 3.294617 8 H 2.093685 2.418263 3.484261 3.733608 1.073130 9 C 3.097983 3.777913 2.526336 2.687507 3.434899 10 H 3.777483 4.601316 2.993328 2.764742 3.969627 11 C 3.434039 3.969443 3.407558 3.687880 3.485652 12 H 3.308438 3.565613 3.596801 4.130117 3.451508 13 C 2.525464 2.993117 1.561709 2.173230 3.408119 14 H 2.686239 2.764159 2.172855 3.055925 3.688334 15 H 4.275233 4.880920 4.306721 4.403397 4.053408 16 H 3.443042 3.877458 2.169969 2.553967 4.373740 6 7 8 9 10 6 H 0.000000 7 H 3.664526 0.000000 8 H 1.824677 4.181450 0.000000 9 C 3.308732 3.443718 4.275477 0.000000 10 H 3.565267 3.877606 4.880659 1.076611 0.000000 11 C 3.450849 4.372976 4.053099 1.316436 2.072835 12 H 3.719256 4.464519 3.815165 2.091319 3.041053 13 C 3.596711 2.169967 4.306817 1.507287 2.198807 14 H 4.129916 2.553413 4.403384 2.142342 3.057550 15 H 3.814930 5.321892 4.520900 2.092343 2.417068 16 H 4.464669 2.406920 5.322225 2.135337 2.440880 11 12 13 14 15 11 C 0.000000 12 H 1.073943 0.000000 13 C 2.501851 2.757233 0.000000 14 H 2.669411 2.507342 1.084063 0.000000 15 H 1.073296 1.824648 3.483411 3.733242 0.000000 16 H 3.293411 3.663724 1.084959 1.752142 4.180394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9295864 2.7970771 2.0199398 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 222.6721923388 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) = -231.689756102 A.U. after 9 cycles Convg = 0.7215D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001476930 -0.002783040 -0.001577829 2 1 0.000046465 -0.000006991 0.000130911 3 6 0.001178584 -0.000572204 -0.000175632 4 1 0.000076706 -0.000068420 0.000047337 5 6 -0.000895153 0.003243662 0.001190097 6 1 -0.000385656 0.000008579 -0.000049395 7 1 -0.000139260 0.000205529 -0.000023387 8 1 -0.000373705 -0.000110569 0.000132514 9 6 0.000856822 -0.000831376 0.000499367 10 1 -0.000015344 0.000014318 -0.000069107 11 6 0.001402283 0.001275362 -0.000076894 12 1 0.000380339 0.000030114 -0.000082963 13 6 -0.001003518 -0.000376906 0.000049344 14 1 -0.000051231 -0.000098385 0.000052968 15 1 0.000280713 -0.000072903 -0.000086880 16 1 0.000118885 0.000143230 0.000039551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243662 RMS 0.000842160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000222101 Magnitude of corrector gradient = 0.0031601622 Magnitude of analytic gradient = 0.0058346589 Magnitude of difference = 0.0054520198 Angle between gradients (degrees)= 67.1748 Pt 28 Step number 3 out of a maximum of 50 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 -1.525813 -0.004926 0.276658 2 1 0 -1.922304 0.144651 1.266582 3 6 0 -0.728543 1.145670 -0.286273 4 1 0 -0.682790 1.079923 -1.367471 5 6 0 -1.705474 -1.155708 -0.330742 6 1 0 -1.313776 -1.345842 -1.311981 7 1 0 -1.209870 2.085171 -0.032614 8 1 0 -2.251151 -1.959556 0.127382 9 6 0 1.524774 0.005261 -0.277288 10 1 0 1.919825 0.157178 -1.267343 11 6 0 1.713947 -1.145199 0.331130 12 1 0 1.324063 -1.337492 1.312526 13 6 0 0.720870 1.150401 0.286403 14 1 0 0.675948 1.083810 1.367719 15 1 0 2.264235 -1.945246 -0.127579 16 1 0 1.195961 2.092896 0.032802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076814 0.000000 3 C 1.508775 2.199650 0.000000 4 H 2.142603 3.057673 1.084161 0.000000 5 C 1.313587 2.071085 2.500542 2.668095 0.000000 6 H 2.089686 3.039879 2.757210 2.507102 1.073502 7 H 2.136346 2.441534 1.085670 1.752193 3.292081 8 H 2.090209 2.415285 3.483084 3.732663 1.074157 9 C 3.100490 3.779591 2.525480 2.686398 3.432958 10 H 3.779238 4.602487 2.992234 2.763166 3.967831 11 C 3.435002 3.970026 3.405146 3.685208 3.482905 12 H 3.312182 3.569000 3.596588 4.129617 3.451300 13 C 2.526353 2.993101 1.558453 2.170374 3.403843 14 H 2.687659 2.764627 2.170739 3.054087 3.683935 15 H 4.276998 4.882465 4.305306 4.401582 4.052559 16 H 3.445051 3.878330 2.168585 2.552760 4.370802 6 7 8 9 10 6 H 0.000000 7 H 3.663253 0.000000 8 H 1.824029 4.179674 0.000000 9 C 3.309598 3.444440 4.275730 0.000000 10 H 3.566124 3.877718 4.880866 1.076733 0.000000 11 C 3.450678 4.372220 4.052985 1.315111 2.072122 12 H 3.721063 4.465965 3.817549 2.090641 3.040509 13 C 3.595253 2.168714 4.304651 1.508428 2.199571 14 H 4.128317 2.553422 4.400956 2.142386 3.057683 15 H 3.816315 5.321906 4.522601 2.091337 2.416167 16 H 4.464543 2.406733 5.321079 2.135999 2.441590 11 12 13 14 15 11 C 0.000000 12 H 1.073371 0.000000 13 C 2.501596 2.757968 0.000000 14 H 2.668415 2.507151 1.084296 0.000000 15 H 1.073921 1.824059 3.483732 3.732794 0.000000 16 H 3.292805 3.663559 1.085505 1.752333 4.180134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9361601 2.7981419 2.0211021 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 222.7646400998 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) = -231.689754928 A.U. after 9 cycles Convg = 0.6105D-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 0.000698103 0.002812882 0.001321061 2 1 -0.000018503 0.000008361 -0.000088203 3 6 -0.000834976 -0.000376982 -0.000604439 4 1 0.000027825 -0.000062239 -0.000065267 5 6 -0.003088819 -0.002398272 -0.001231820 6 1 0.000011363 0.000022627 -0.000130486 7 1 0.000168898 -0.000231187 -0.000103333 8 1 0.000102977 0.000277973 -0.000134171 9 6 -0.000071961 0.000943848 -0.000303024 10 1 -0.000015674 -0.000006497 0.000020812 11 6 0.002565695 -0.000470191 0.000223393 12 1 0.000001576 0.000009584 0.000228429 13 6 0.000616414 -0.000553674 0.000744653 14 1 -0.000046584 -0.000033926 -0.000038582 15 1 0.000008300 0.000193453 0.000074025 16 1 -0.000124636 -0.000135761 0.000086953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088819 RMS 0.000885269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000232663 Magnitude of corrector gradient = 0.0031743133 Magnitude of analytic gradient = 0.0061333224 Magnitude of difference = 0.0053635212 Angle between gradients (degrees)= 60.9176 Pt 28 Step number 4 out of a maximum of 50 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 -1.523502 -0.003671 0.278216 2 1 0 -1.920224 0.145108 1.267872 3 6 0 -0.730085 1.146394 -0.286551 4 1 0 -0.684589 1.080876 -1.367745 5 6 0 -1.707514 -1.157268 -0.331934 6 1 0 -1.313408 -1.346000 -1.312805 7 1 0 -1.209526 2.085464 -0.031348 8 1 0 -2.250002 -1.961132 0.127109 9 6 0 1.523985 0.005449 -0.277788 10 1 0 1.919331 0.156946 -1.267677 11 6 0 1.714264 -1.145924 0.331273 12 1 0 1.321887 -1.337535 1.312441 13 6 0 0.722805 1.150622 0.286747 14 1 0 0.677260 1.084842 1.367797 15 1 0 2.262453 -1.946330 -0.127588 16 1 0 1.196847 2.092794 0.032002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076542 0.000000 3 C 1.507025 2.198917 0.000000 4 H 2.142244 3.057603 1.084133 0.000000 5 C 1.317926 2.073838 2.502855 2.669938 0.000000 6 H 2.092208 3.041632 2.757806 2.507621 1.073801 7 H 2.135157 2.440911 1.084825 1.752345 3.294488 8 H 2.093392 2.417921 3.483960 3.733487 1.072945 9 C 3.097806 3.777717 2.526393 2.687443 3.434738 10 H 3.777391 4.601231 2.993496 2.764789 3.969480 11 C 3.433757 3.969066 3.407531 3.687790 3.485475 12 H 3.308331 3.565319 3.596841 4.130140 3.451628 13 C 2.525542 2.993204 1.561914 2.173239 3.408162 14 H 2.686150 2.764056 2.172849 3.055788 3.688264 15 H 4.274583 4.880185 4.306448 4.403070 4.052779 16 H 3.443266 3.877755 2.170302 2.554030 4.373861 6 7 8 9 10 6 H 0.000000 7 H 3.664406 0.000000 8 H 1.824540 4.181224 0.000000 9 C 3.308848 3.443730 4.274852 0.000000 10 H 3.565317 3.877813 4.880063 1.076629 0.000000 11 C 3.451061 4.372861 4.052363 1.316367 2.072719 12 H 3.719781 4.464386 3.814744 2.091238 3.040957 13 C 3.596922 2.170027 4.306516 1.507319 2.198932 14 H 4.130058 2.553196 4.402968 2.142425 3.057689 15 H 3.814698 5.321585 4.519661 2.092208 2.416879 16 H 4.464884 2.407217 5.322041 2.135415 2.441036 11 12 13 14 15 11 C 0.000000 12 H 1.073949 0.000000 13 C 2.501819 2.757149 0.000000 14 H 2.669472 2.507293 1.084007 0.000000 15 H 1.073179 1.824549 3.483289 3.733232 0.000000 16 H 3.293414 3.663648 1.085034 1.752223 4.180372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9295409 2.7972930 2.0200703 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 222.6759345420 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) = -231.689755417 A.U. after 9 cycles Convg = 0.6584D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001471207 -0.002609074 -0.001505947 2 1 0.000072837 0.000006055 0.000131051 3 6 0.001278682 -0.000548019 -0.000089582 4 1 0.000051436 -0.000073837 0.000009967 5 6 -0.000823235 0.003151971 0.001022758 6 1 -0.000389636 0.000011494 -0.000022279 7 1 -0.000149854 0.000214095 -0.000037764 8 1 -0.000463364 -0.000211273 0.000179200 9 6 0.000868680 -0.000742918 0.000470350 10 1 -0.000044719 0.000026544 -0.000065531 11 6 0.001352440 0.001252805 0.000011939 12 1 0.000373124 0.000022378 -0.000088408 13 6 -0.001044166 -0.000366878 -0.000039426 14 1 -0.000028474 -0.000104536 0.000089003 15 1 0.000342070 -0.000130822 -0.000117268 16 1 0.000075386 0.000102013 0.000051937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003151971 RMS 0.000814962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000217298 Magnitude of corrector gradient = 0.0031602638 Magnitude of analytic gradient = 0.0056462193 Magnitude of difference = 0.0052927266 Angle between gradients (degrees)= 67.1568 Pt 28 Step number 5 out of a maximum of 50 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 -1.525555 -0.004927 0.276751 2 1 0 -1.921610 0.144440 1.266873 3 6 0 -0.728451 1.145742 -0.286163 4 1 0 -0.683067 1.080115 -1.367435 5 6 0 -1.705473 -1.155743 -0.330863 6 1 0 -1.314070 -1.345661 -1.312265 7 1 0 -1.209812 2.085184 -0.032333 8 1 0 -2.251339 -1.959649 0.127258 9 6 0 1.524633 0.005222 -0.277331 10 1 0 1.919377 0.156943 -1.267529 11 6 0 1.713806 -1.145255 0.331213 12 1 0 1.324035 -1.337381 1.312722 13 6 0 0.720845 1.150454 0.286295 14 1 0 0.676255 1.084044 1.367669 15 1 0 2.264166 -1.945406 -0.127469 16 1 0 1.195812 2.092865 0.032436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076807 0.000000 3 C 1.508737 2.199581 0.000000 4 H 2.142533 3.057623 1.084212 0.000000 5 C 1.313750 2.071219 2.500680 2.668118 0.000000 6 H 2.089800 3.039977 2.757340 2.507110 1.073506 7 H 2.136303 2.441532 1.085674 1.752176 3.292173 8 H 2.090466 2.415499 3.483326 3.732794 1.074295 9 C 3.100121 3.778960 2.525322 2.686570 3.432824 10 H 3.778698 4.601797 2.991956 2.763140 3.967370 11 C 3.434643 3.969261 3.405062 3.685469 3.482804 12 H 3.311923 3.568209 3.596531 4.129889 3.451417 13 C 2.526125 2.992686 1.558265 2.170424 3.403886 14 H 2.687737 2.764402 2.170753 3.054270 3.684329 15 H 4.276779 4.881841 4.305362 4.401986 4.052526 16 H 3.444744 3.877953 2.168256 2.552545 4.370685 6 7 8 9 10 6 H 0.000000 7 H 3.663304 0.000000 8 H 1.824193 4.179823 0.000000 9 C 3.309714 3.444337 4.275789 0.000000 10 H 3.565810 3.877583 4.880601 1.076724 0.000000 11 C 3.450973 4.372122 4.053049 1.315184 2.072186 12 H 3.721589 4.465815 3.817832 2.090715 3.040581 13 C 3.595394 2.168567 4.304870 1.508411 2.199525 14 H 4.128790 2.553338 4.401533 2.142342 3.057636 15 H 3.816701 5.321958 4.522706 2.091487 2.416297 16 H 4.464436 2.406508 5.321157 2.135962 2.441567 11 12 13 14 15 11 C 0.000000 12 H 1.073403 0.000000 13 C 2.501653 2.758027 0.000000 14 H 2.668432 2.507177 1.084329 0.000000 15 H 1.074023 1.824196 3.483875 3.732890 0.000000 16 H 3.292872 3.663626 1.085438 1.752286 4.180261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9356924 2.7984855 2.0212487 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 222.7656465926 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) = -231.689754483 A.U. after 9 cycles Convg = 0.5657D-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 0.000649636 0.002599839 0.001242831 2 1 -0.000035064 0.000005192 -0.000088810 3 6 -0.000919406 -0.000393987 -0.000651181 4 1 0.000054098 -0.000058170 -0.000030734 5 6 -0.003127332 -0.002256492 -0.001102752 6 1 0.000006580 0.000018094 -0.000125834 7 1 0.000165773 -0.000232526 -0.000099506 8 1 0.000173306 0.000351816 -0.000171266 9 6 -0.000066364 0.000843554 -0.000277272 10 1 0.000002355 -0.000006227 0.000021054 11 6 0.002599764 -0.000426007 0.000176436 12 1 0.000013618 0.000010504 0.000205409 13 6 0.000675664 -0.000572625 0.000777747 14 1 -0.000067823 -0.000030119 -0.000061822 15 1 -0.000043093 0.000247242 0.000102751 16 1 -0.000081712 -0.000100089 0.000082948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127332 RMS 0.000864202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000219063 Magnitude of corrector gradient = 0.0031571372 Magnitude of analytic gradient = 0.0059873700 Magnitude of difference = 0.0051285273 Angle between gradients (degrees)= 58.9242 Pt 28 Step number 6 out of a maximum of 50 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 -1.523557 -0.003803 0.278149 2 1 0 -1.920319 0.144864 1.267827 3 6 0 -0.730177 1.146389 -0.286565 4 1 0 -0.684458 1.080957 -1.367702 5 6 0 -1.707401 -1.157183 -0.331922 6 1 0 -1.313442 -1.345823 -1.312913 7 1 0 -1.209721 2.085435 -0.031305 8 1 0 -2.249452 -1.961172 0.127156 9 6 0 1.523998 0.005399 -0.277766 10 1 0 1.919378 0.156803 -1.267674 11 6 0 1.714175 -1.145883 0.331307 12 1 0 1.321908 -1.337365 1.312547 13 6 0 0.722885 1.150679 0.286749 14 1 0 0.677204 1.084941 1.367769 15 1 0 2.261946 -1.946431 -0.127599 16 1 0 1.197043 2.092859 0.031969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076561 0.000000 3 C 1.507081 2.199005 0.000000 4 H 2.142339 3.057717 1.084079 0.000000 5 C 1.317676 2.073610 2.502692 2.669929 0.000000 6 H 2.092042 3.041490 2.757663 2.507565 1.073839 7 H 2.135221 2.441005 1.084863 1.752380 3.294333 8 H 2.093088 2.417612 3.483719 3.733411 1.072833 9 C 3.097856 3.777780 2.526507 2.687389 3.434599 10 H 3.777454 4.601323 2.993659 2.764783 3.969346 11 C 3.433669 3.968960 3.407511 3.687668 3.485281 12 H 3.308328 3.565254 3.596838 4.130075 3.451588 13 C 2.525748 2.993444 1.562081 2.173174 3.408119 14 H 2.686258 2.764210 2.172859 3.055641 3.688145 15 H 4.274163 4.879761 4.306229 4.402753 4.052206 16 H 3.443582 3.878140 2.170586 2.554030 4.373898 6 7 8 9 10 6 H 0.000000 7 H 3.664261 0.000000 8 H 1.824436 4.181050 0.000000 9 C 3.308836 3.443909 4.274375 0.000000 10 H 3.565256 3.878078 4.879601 1.076646 0.000000 11 C 3.451073 4.372879 4.051754 1.316278 2.072641 12 H 3.719971 4.464375 3.814302 2.091161 3.040896 13 C 3.596953 2.170229 4.306260 1.507357 2.199003 14 H 4.130053 2.553210 4.402640 2.142488 3.057776 15 H 3.814328 5.321437 4.518609 2.092071 2.416758 16 H 4.464949 2.407607 5.321894 2.135491 2.441138 11 12 13 14 15 11 C 0.000000 12 H 1.073951 0.000000 13 C 2.501767 2.757074 0.000000 14 H 2.669483 2.507242 1.083980 0.000000 15 H 1.073092 1.824460 3.483172 3.733196 0.000000 16 H 3.293399 3.663592 1.085099 1.752282 4.180352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9296498 2.7973900 2.0201350 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 222.6788843855 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) = -231.689755480 A.U. after 9 cycles Convg = 0.5412D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001397939 -0.002306821 -0.001359546 2 1 0.000091877 0.000016613 0.000124244 3 6 0.001323642 -0.000518924 -0.000031027 4 1 0.000025256 -0.000081986 -0.000027364 5 6 -0.000810558 0.002912574 0.000811790 6 1 -0.000390524 0.000012584 0.000003486 7 1 -0.000126424 0.000194063 -0.000047015 8 1 -0.000523857 -0.000272373 0.000205772 9 6 0.000848246 -0.000625482 0.000421729 10 1 -0.000061893 0.000029237 -0.000058997 11 6 0.001319967 0.001188825 0.000090161 12 1 0.000368741 0.000020260 -0.000089594 13 6 -0.001084388 -0.000352162 -0.000072539 14 1 -0.000010905 -0.000108487 0.000108242 15 1 0.000392705 -0.000173861 -0.000138277 16 1 0.000036055 0.000065941 0.000058936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912574 RMS 0.000759983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000195275 Magnitude of corrector gradient = 0.0031404561 Magnitude of analytic gradient = 0.0052653150 Magnitude of difference = 0.0048920590 Angle between gradients (degrees)= 65.6152 Pt 28 Step number 7 out of a maximum of 50 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 -1.525318 -0.004882 0.276863 2 1 0 -1.921063 0.144327 1.267118 3 6 0 -0.728380 1.145809 -0.286084 4 1 0 -0.683362 1.080290 -1.367430 5 6 0 -1.705500 -1.155827 -0.330988 6 1 0 -1.314203 -1.345562 -1.312466 7 1 0 -1.209614 2.085193 -0.032042 8 1 0 -2.251393 -1.959811 0.127153 9 6 0 1.524523 0.005211 -0.277367 10 1 0 1.919133 0.156787 -1.267627 11 6 0 1.713693 -1.145311 0.331271 12 1 0 1.323899 -1.337306 1.312824 13 6 0 0.720816 1.150493 0.286214 14 1 0 0.676470 1.084257 1.367628 15 1 0 2.264079 -1.945571 -0.127377 16 1 0 1.195694 2.092837 0.032147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076792 0.000000 3 C 1.508678 2.199521 0.000000 4 H 2.142472 3.057576 1.084264 0.000000 5 C 1.314011 2.071427 2.500862 2.668183 0.000000 6 H 2.089967 3.040115 2.757460 2.507138 1.073505 7 H 2.136236 2.441503 1.085617 1.752150 3.292337 8 H 2.090777 2.415789 3.483563 3.732923 1.074375 9 C 3.099807 3.778471 2.525195 2.686780 3.432773 10 H 3.778337 4.601325 2.991809 2.763295 3.967142 11 C 3.434346 3.968680 3.405008 3.685750 3.482754 12 H 3.311586 3.567506 3.596417 4.130087 3.451421 13 C 2.525885 2.992334 1.558113 2.170526 3.403977 14 H 2.687725 2.764190 2.170750 3.054456 3.684706 15 H 4.276589 4.881362 4.305419 4.402382 4.052494 16 H 3.444447 3.877630 2.167993 2.552433 4.370654 6 7 8 9 10 6 H 0.000000 7 H 3.663401 0.000000 8 H 1.824316 4.180036 0.000000 9 C 3.309741 3.444127 4.275803 0.000000 10 H 3.565603 3.877432 4.880439 1.076712 0.000000 11 C 3.451105 4.371942 4.053021 1.315267 2.072231 12 H 3.721801 4.465518 3.817858 2.090767 3.040616 13 C 3.595466 2.168296 4.305034 1.508390 2.199509 14 H 4.129129 2.553089 4.401990 2.142322 3.057611 15 H 3.816877 5.321906 4.522662 2.091648 2.416416 16 H 4.464321 2.406177 5.321221 2.135909 2.441530 11 12 13 14 15 11 C 0.000000 12 H 1.073428 0.000000 13 C 2.501710 2.758039 0.000000 14 H 2.668491 2.507216 1.084348 0.000000 15 H 1.074103 1.824309 3.484011 3.733015 0.000000 16 H 3.292932 3.663666 1.085390 1.752238 4.180386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9351677 2.7987715 2.0213517 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 222.7650104718 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) = -231.689754709 A.U. after 9 cycles Convg = 0.4155D-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 0.000561399 0.002272277 0.001091210 2 1 -0.000047707 0.000000763 -0.000083201 3 6 -0.000959736 -0.000428417 -0.000693558 4 1 0.000080690 -0.000053227 0.000007585 5 6 -0.003096672 -0.001981901 -0.000917699 6 1 -0.000004534 0.000015640 -0.000128364 7 1 0.000130715 -0.000201670 -0.000093932 8 1 0.000211112 0.000401717 -0.000192594 9 6 -0.000041357 0.000727726 -0.000235300 10 1 0.000012259 -0.000001210 0.000016172 11 6 0.002605165 -0.000364762 0.000127276 12 1 0.000027069 0.000008661 0.000188930 13 6 0.000735332 -0.000585265 0.000783762 14 1 -0.000084422 -0.000031422 -0.000076142 15 1 -0.000079455 0.000293559 0.000125194 16 1 -0.000049859 -0.000072466 0.000080660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096672 RMS 0.000818444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000192802 Magnitude of corrector gradient = 0.0031256956 Magnitude of analytic gradient = 0.0056703448 Magnitude of difference = 0.0046903869 Angle between gradients (degrees)= 55.8028 Pt 28 Step number 8 out of a maximum of 50 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 -1.523680 -0.003930 0.278049 2 1 0 -1.920527 0.144671 1.267725 3 6 0 -0.730265 1.146371 -0.286572 4 1 0 -0.684315 1.081020 -1.367652 5 6 0 -1.707244 -1.157081 -0.331879 6 1 0 -1.313370 -1.345678 -1.312944 7 1 0 -1.209991 2.085419 -0.031322 8 1 0 -2.249035 -1.961189 0.127190 9 6 0 1.524037 0.005362 -0.277738 10 1 0 1.919408 0.156714 -1.267675 11 6 0 1.714112 -1.145842 0.331341 12 1 0 1.321908 -1.337251 1.312619 13 6 0 0.722951 1.150712 0.286747 14 1 0 0.677190 1.085012 1.367751 15 1 0 2.261581 -1.946501 -0.127597 16 1 0 1.197137 2.092903 0.031916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076582 0.000000 3 C 1.507149 2.199083 0.000000 4 H 2.142424 3.057806 1.084028 0.000000 5 C 1.317370 2.073350 2.502486 2.669889 0.000000 6 H 2.091835 3.041321 2.757492 2.507502 1.073869 7 H 2.135296 2.441083 1.084942 1.752407 3.294146 8 H 2.092788 2.417310 3.483503 3.733355 1.072787 9 C 3.097993 3.777947 2.526630 2.687335 3.434440 10 H 3.777555 4.601467 2.993786 2.764726 3.969179 11 C 3.433672 3.968985 3.407497 3.687539 3.485063 12 H 3.308391 3.565319 3.596833 4.129990 3.451463 13 C 2.525990 2.993729 1.562226 2.173083 3.407998 14 H 2.686461 2.764486 2.172896 3.055510 3.687987 15 H 4.273912 4.879544 4.306074 4.402490 4.051726 16 H 3.443855 3.878487 2.170769 2.553930 4.373805 6 7 8 9 10 6 H 0.000000 7 H 3.664105 0.000000 8 H 1.824365 4.180882 0.000000 9 C 3.308752 3.444164 4.274033 0.000000 10 H 3.565121 3.878351 4.879250 1.076662 0.000000 11 C 3.450980 4.372980 4.051297 1.316198 2.072595 12 H 3.719993 4.464455 3.813945 2.091100 3.040864 13 C 3.596884 2.170509 4.306052 1.507385 2.199038 14 H 4.129977 2.553365 4.402400 2.142528 3.057827 15 H 3.813962 5.321415 4.517830 2.091956 2.416686 16 H 4.464878 2.407971 5.321733 2.135551 2.441196 11 12 13 14 15 11 C 0.000000 12 H 1.073950 0.000000 13 C 2.501709 2.757013 0.000000 14 H 2.669468 2.507201 1.083965 0.000000 15 H 1.073033 1.824388 3.483072 3.733152 0.000000 16 H 3.293385 3.663567 1.085134 1.752325 4.180343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9298778 2.7974463 2.0201835 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 222.6820843834 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) = -231.689755811 A.U. after 9 cycles Convg = 0.4184D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001294993 -0.001940568 -0.001171251 2 1 0.000105222 0.000026779 0.000114654 3 6 0.001337314 -0.000477980 0.000021154 4 1 0.000001347 -0.000091693 -0.000065281 5 6 -0.000852502 0.002577258 0.000585862 6 1 -0.000386777 0.000012183 0.000024883 7 1 -0.000081779 0.000152981 -0.000055678 8 1 -0.000553037 -0.000300920 0.000215018 9 6 0.000816999 -0.000517135 0.000371203 10 1 -0.000070552 0.000027356 -0.000050736 11 6 0.001305852 0.001117683 0.000149865 12 1 0.000364893 0.000021114 -0.000088045 13 6 -0.001135859 -0.000340593 -0.000082214 14 1 0.000001466 -0.000109591 0.000118771 15 1 0.000427887 -0.000202714 -0.000151931 16 1 0.000014521 0.000045841 0.000063725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577258 RMS 0.000693722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000167543 Magnitude of corrector gradient = 0.0031138644 Magnitude of analytic gradient = 0.0048062436 Magnitude of difference = 0.0043763641 Angle between gradients (degrees)= 62.8824 Pt 28 Step number 9 out of a maximum of 50 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 -1.525094 -0.004812 0.276992 2 1 0 -1.920621 0.144274 1.267332 3 6 0 -0.728312 1.145875 -0.286013 4 1 0 -0.683649 1.080453 -1.367428 5 6 0 -1.705563 -1.155936 -0.331115 6 1 0 -1.314241 -1.345517 -1.312609 7 1 0 -1.209339 2.085198 -0.031736 8 1 0 -2.251353 -1.959994 0.127064 9 6 0 1.524437 0.005205 -0.277401 10 1 0 1.919039 0.156671 -1.267668 11 6 0 1.713591 -1.145362 0.331303 12 1 0 1.323689 -1.337257 1.312856 13 6 0 0.720786 1.150528 0.286143 14 1 0 0.676618 1.084442 1.367582 15 1 0 2.263951 -1.945724 -0.127311 16 1 0 1.195674 2.092819 0.031932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076774 0.000000 3 C 1.508615 2.199474 0.000000 4 H 2.142416 3.057530 1.084313 0.000000 5 C 1.314325 2.071673 2.501078 2.668275 0.000000 6 H 2.090163 3.040275 2.757580 2.507186 1.073502 7 H 2.136154 2.441451 1.085528 1.752124 3.292539 8 H 2.091092 2.416100 3.483778 3.733031 1.074395 9 C 3.099531 3.778089 2.525090 2.686998 3.432788 10 H 3.778108 4.601017 2.991761 2.763568 3.967091 11 C 3.434077 3.968224 3.404957 3.686014 3.482747 12 H 3.311191 3.566869 3.596253 4.130212 3.451360 13 C 2.525643 2.992040 1.557969 2.170633 3.404108 14 H 2.687638 2.763985 2.170709 3.054607 3.685058 15 H 4.276384 4.880959 4.305439 4.402724 4.052449 16 H 3.444225 3.877413 2.167836 2.552440 4.370742 6 7 8 9 10 6 H 0.000000 7 H 3.663529 0.000000 8 H 1.824396 4.180261 0.000000 9 C 3.309713 3.443872 4.275767 0.000000 10 H 3.565485 3.877305 4.880340 1.076699 0.000000 11 C 3.451127 4.371708 4.052915 1.315334 2.072247 12 H 3.721802 4.465127 3.817700 2.090794 3.040619 13 C 3.595495 2.167957 4.305144 1.508377 2.199521 14 H 4.129364 2.552732 4.402328 2.142316 3.057599 15 H 3.816889 5.321767 4.522486 2.091777 2.416493 16 H 4.464260 2.405868 5.321310 2.135861 2.441492 11 12 13 14 15 11 C 0.000000 12 H 1.073449 0.000000 13 C 2.501762 2.758026 0.000000 14 H 2.668560 2.507254 1.084356 0.000000 15 H 1.074152 1.824391 3.484118 3.733127 0.000000 16 H 3.292973 3.663683 1.085382 1.752200 4.180478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9346343 2.7990163 2.0214257 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 222.7636350265 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) = -231.689755142 A.U. after 9 cycles Convg = 0.4030D-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 0.000450216 0.001884843 0.000897650 2 1 -0.000056316 -0.000004611 -0.000073804 3 6 -0.000977023 -0.000468701 -0.000736202 4 1 0.000104718 -0.000047255 0.000044826 5 6 -0.003009345 -0.001620907 -0.000709117 6 1 -0.000021017 0.000015241 -0.000134221 7 1 0.000079476 -0.000153993 -0.000088791 8 1 0.000217128 0.000423423 -0.000197754 9 6 -0.000010745 0.000630564 -0.000194979 10 1 0.000015507 0.000006475 0.000008652 11 6 0.002589688 -0.000308581 0.000092843 12 1 0.000040630 0.000005559 0.000176751 13 6 0.000812682 -0.000585461 0.000776629 14 1 -0.000096196 -0.000035915 -0.000082587 15 1 -0.000098373 0.000324829 0.000139333 16 1 -0.000041030 -0.000065510 0.000080770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009345 RMS 0.000761849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000163762 Magnitude of corrector gradient = 0.0030925461 Magnitude of analytic gradient = 0.0052782451 Magnitude of difference = 0.0041628949 Angle between gradients (degrees)= 52.0114 Pt 28 Step number 10 out of a maximum of 50 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 -1.523834 -0.004049 0.277930 2 1 0 -1.920778 0.144517 1.267596 3 6 0 -0.730357 1.146345 -0.286579 4 1 0 -0.684178 1.081067 -1.367607 5 6 0 -1.707052 -1.156970 -0.331812 6 1 0 -1.313256 -1.345558 -1.312932 7 1 0 -1.210292 2.085411 -0.031377 8 1 0 -2.248754 -1.961176 0.127213 9 6 0 1.524078 0.005339 -0.277712 10 1 0 1.919393 0.156664 -1.267690 11 6 0 1.714064 -1.145811 0.331376 12 1 0 1.321915 -1.337177 1.312679 13 6 0 0.723016 1.150727 0.286749 14 1 0 0.677221 1.085067 1.367748 15 1 0 2.261346 -1.946547 -0.127582 16 1 0 1.197111 2.092926 0.031826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076604 0.000000 3 C 1.507209 2.199141 0.000000 4 H 2.142496 3.057875 1.083981 0.000000 5 C 1.317035 2.073078 2.502246 2.669822 0.000000 6 H 2.091610 3.041140 2.757309 2.507436 1.073889 7 H 2.135374 2.441145 1.085040 1.752431 3.293943 8 H 2.092504 2.417020 3.483308 3.733313 1.072796 9 C 3.098160 3.778145 2.526747 2.687276 3.434252 10 H 3.777642 4.601602 2.993864 2.764613 3.968955 11 C 3.433724 3.969072 3.407497 3.687423 3.484821 12 H 3.308508 3.565461 3.596850 4.129921 3.451299 13 C 2.526246 2.994022 1.562376 2.173003 3.407831 14 H 2.686731 2.764827 2.172977 3.055420 3.687817 15 H 4.273796 4.879471 4.305990 4.402297 4.051336 16 H 3.444040 3.878744 2.170837 2.553727 4.373582 6 7 8 9 10 6 H 0.000000 7 H 3.663950 0.000000 8 H 1.824324 4.180720 0.000000 9 C 3.308635 3.444439 4.273804 0.000000 10 H 3.564931 3.878590 4.878980 1.076675 0.000000 11 C 3.450842 4.373127 4.050978 1.316142 2.072586 12 H 3.719950 4.464602 3.813710 2.091068 3.040863 13 C 3.596779 2.170834 4.305904 1.507392 2.199036 14 H 4.129889 2.553615 4.402256 2.142549 3.057852 15 H 3.813662 5.321486 4.517315 2.091880 2.416667 16 H 4.464694 2.408245 5.321544 2.135589 2.441218 11 12 13 14 15 11 C 0.000000 12 H 1.073945 0.000000 13 C 2.501650 2.756969 0.000000 14 H 2.669443 2.507175 1.083959 0.000000 15 H 1.073005 1.824339 3.482992 3.733115 0.000000 16 H 3.293385 3.663573 1.085123 1.752356 4.180353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9301632 2.7974869 2.0202280 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 222.6853612414 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) = -231.689756084 A.U. after 9 cycles Convg = 0.4468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001178009 -0.001543549 -0.000958888 2 1 0.000113756 0.000036060 0.000102730 3 6 0.001341369 -0.000432278 0.000072797 4 1 -0.000019157 -0.000101739 -0.000100530 5 6 -0.000941940 0.002181970 0.000360349 6 1 -0.000377679 0.000010569 0.000041352 7 1 -0.000027695 0.000101403 -0.000063524 8 1 -0.000553126 -0.000302467 0.000209983 9 6 0.000787663 -0.000440776 0.000330817 10 1 -0.000072375 0.000022096 -0.000041399 11 6 0.001308488 0.001061183 0.000182612 12 1 0.000360896 0.000023677 -0.000084591 13 6 -0.001215893 -0.000340209 -0.000081159 14 1 0.000009221 -0.000107752 0.000122003 15 1 0.000445884 -0.000217578 -0.000158587 16 1 0.000018597 0.000049392 0.000066037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181970 RMS 0.000628371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000141449 Magnitude of corrector gradient = 0.0030883595 Magnitude of analytic gradient = 0.0043534846 Magnitude of difference = 0.0038348647 Angle between gradients (degrees)= 59.1612 Pt 28 Step number 11 out of a maximum of 50 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 -1.524877 -0.004731 0.277133 2 1 0 -1.920253 0.144259 1.267525 3 6 0 -0.728233 1.145943 -0.285944 4 1 0 -0.683912 1.080604 -1.367423 5 6 0 -1.705657 -1.156058 -0.331241 6 1 0 -1.314222 -1.345510 -1.312714 7 1 0 -1.209032 2.085202 -0.031428 8 1 0 -2.251240 -1.960180 0.126993 9 6 0 1.524373 0.005193 -0.277429 10 1 0 1.919069 0.156576 -1.267659 11 6 0 1.713487 -1.145404 0.331310 12 1 0 1.323429 -1.337227 1.312835 13 6 0 0.720746 1.150562 0.286075 14 1 0 0.676700 1.084599 1.367527 15 1 0 2.263772 -1.945860 -0.127271 16 1 0 1.195778 2.092816 0.031800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076753 0.000000 3 C 1.508558 2.199443 0.000000 4 H 2.142367 3.057488 1.084357 0.000000 5 C 1.314669 2.071938 2.501324 2.668388 0.000000 6 H 2.090378 3.040448 2.757713 2.507252 1.073501 7 H 2.136069 2.441388 1.085428 1.752099 3.292764 8 H 2.091394 2.416409 3.483973 3.733117 1.074361 9 C 3.099284 3.777787 2.524999 2.687214 3.432855 10 H 3.777984 4.600837 2.991792 2.763927 3.967181 11 C 3.433813 3.967846 3.404890 3.686235 3.482762 12 H 3.310750 3.566277 3.596046 4.130267 3.451256 13 C 2.525392 2.991784 1.557809 2.170717 3.404264 14 H 2.687477 2.763766 2.170614 3.054706 3.685373 15 H 4.276141 4.880587 4.305406 4.402988 4.052377 16 H 3.444104 3.877311 2.167798 2.552573 4.370961 6 7 8 9 10 6 H 0.000000 7 H 3.663679 0.000000 8 H 1.824439 4.180480 0.000000 9 C 3.309658 3.443612 4.275688 0.000000 10 H 3.565454 3.877226 4.880286 1.076688 0.000000 11 C 3.451069 4.371443 4.052736 1.315371 2.072226 12 H 3.721663 4.464687 3.817401 2.090792 3.040589 13 C 3.595497 2.167581 4.305198 1.508385 2.199562 14 H 4.129514 2.552306 4.402549 2.142323 3.057598 15 H 3.816770 5.321562 4.522189 2.091857 2.416515 16 H 4.464291 2.405653 5.321445 2.135829 2.441468 11 12 13 14 15 11 C 0.000000 12 H 1.073467 0.000000 13 C 2.501808 2.757999 0.000000 14 H 2.668630 2.507288 1.084356 0.000000 15 H 1.074170 1.824441 3.484195 3.733216 0.000000 16 H 3.292992 3.663678 1.085427 1.752173 4.180529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9341077 2.7992399 2.0214826 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 222.7620472055 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) = -231.689755438 A.U. after 9 cycles Convg = 0.4534D-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 0.000326905 0.001467089 0.000678345 2 1 -0.000061363 -0.000010336 -0.000061505 3 6 -0.000990060 -0.000509027 -0.000783077 4 1 0.000125538 -0.000040706 0.000079160 5 6 -0.002878150 -0.001202551 -0.000492905 6 1 -0.000041571 0.000016655 -0.000140810 7 1 0.000022513 -0.000099912 -0.000084609 8 1 0.000196081 0.000419624 -0.000189070 9 6 0.000014800 0.000572681 -0.000167155 10 1 0.000012882 0.000016405 -0.000000337 11 6 0.002561373 -0.000274093 0.000083723 12 1 0.000053028 0.000001658 0.000166826 13 6 0.000923551 -0.000569300 0.000764383 14 1 -0.000103531 -0.000043081 -0.000082109 15 1 -0.000100901 0.000340592 0.000145639 16 1 -0.000061094 -0.000085697 0.000083501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878150 RMS 0.000704774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138655 Magnitude of corrector gradient = 0.0030658070 Magnitude of analytic gradient = 0.0048828162 Magnitude of difference = 0.0036361093 Angle between gradients (degrees)= 48.0352 Pt 28 Step number 12 out of a maximum of 50 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 -1.524001 -0.004159 0.277800 2 1 0 -1.921041 0.144392 1.267455 3 6 0 -0.730464 1.146310 -0.286592 4 1 0 -0.684048 1.081097 -1.367572 5 6 0 -1.706827 -1.156854 -0.331725 6 1 0 -1.313132 -1.345456 -1.312896 7 1 0 -1.210605 2.085408 -0.031461 8 1 0 -2.248589 -1.961134 0.127230 9 6 0 1.524105 0.005334 -0.277694 10 1 0 1.919309 0.156646 -1.267731 11 6 0 1.714023 -1.145794 0.331414 12 1 0 1.321946 -1.337135 1.312742 13 6 0 0.723092 1.150732 0.286761 14 1 0 0.677296 1.085111 1.367764 15 1 0 2.261225 -1.946576 -0.127558 16 1 0 1.196955 2.092933 0.031696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076626 0.000000 3 C 1.507255 2.199176 0.000000 4 H 2.142557 3.057929 1.083939 0.000000 5 C 1.316682 2.072801 2.501976 2.669733 0.000000 6 H 2.091377 3.040955 2.757118 2.507368 1.073900 7 H 2.135451 2.441197 1.085142 1.752455 3.293730 8 H 2.092236 2.416742 3.483125 3.733281 1.072852 9 C 3.098325 3.778340 2.526853 2.687199 3.434025 10 H 3.777686 4.601695 2.993888 2.764425 3.968658 11 C 3.433804 3.969187 3.407520 3.687322 3.484551 12 H 3.308678 3.565661 3.596909 4.129883 3.451122 13 C 2.526516 2.994315 1.562555 2.172949 3.407636 14 H 2.687051 2.765207 2.173115 3.055378 3.687643 15 H 4.273785 4.879503 4.305977 4.402166 4.051023 16 H 3.444121 3.878893 2.170794 2.553417 4.373230 6 7 8 9 10 6 H 0.000000 7 H 3.663798 0.000000 8 H 1.824308 4.180562 0.000000 9 C 3.308503 3.444703 4.273661 0.000000 10 H 3.564691 3.878769 4.878757 1.076687 0.000000 11 C 3.450694 4.373305 4.050773 1.316123 2.072621 12 H 3.719903 4.464806 3.813599 2.091070 3.040898 13 C 3.596674 2.171191 4.305815 1.507371 2.198996 14 H 4.129818 2.553937 4.402197 2.142553 3.057854 15 H 3.813450 5.321629 4.517029 2.091851 2.416701 16 H 4.464413 2.408401 5.321312 2.135607 2.441211 11 12 13 14 15 11 C 0.000000 12 H 1.073936 0.000000 13 C 2.501594 2.756944 0.000000 14 H 2.669412 2.507165 1.083961 0.000000 15 H 1.073003 1.824315 3.482934 3.733087 0.000000 16 H 3.293410 3.663614 1.085057 1.752378 4.180391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9304655 2.7975266 2.0202749 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 222.6885684016 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) = -231.689756061 A.U. after 9 cycles Convg = 0.4793D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001054824 -0.001130712 -0.000731012 2 1 0.000118574 0.000044395 0.000088818 3 6 0.001352246 -0.000386891 0.000128351 4 1 -0.000037091 -0.000111506 -0.000132658 5 6 -0.001072768 0.001745768 0.000139985 6 1 -0.000362885 0.000007778 0.000053366 7 1 0.000028652 0.000046465 -0.000070200 8 1 -0.000527703 -0.000282277 0.000193508 9 6 0.000768341 -0.000411408 0.000308663 10 1 -0.000068349 0.000013626 -0.000031293 11 6 0.001325156 0.001035045 0.000182107 12 1 0.000356286 0.000027399 -0.000079355 13 6 -0.001338479 -0.000356157 -0.000075238 14 1 0.000013377 -0.000102679 0.000118566 15 1 0.000447103 -0.000219762 -0.000159056 16 1 0.000052363 0.000080917 0.000065449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745768 RMS 0.000574147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000121871 Magnitude of corrector gradient = 0.0030696085 Magnitude of analytic gradient = 0.0039778047 Magnitude of difference = 0.0033461799 Angle between gradients (degrees)= 54.8813 Pt 28 Step number 13 out of a maximum of 50 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 -1.524659 -0.004643 0.277285 2 1 0 -1.919933 0.144269 1.267705 3 6 0 -0.728135 1.146018 -0.285874 4 1 0 -0.684150 1.080743 -1.367411 5 6 0 -1.705775 -1.156190 -0.331365 6 1 0 -1.314170 -1.345532 -1.312794 7 1 0 -1.208715 2.085211 -0.031132 8 1 0 -2.251068 -1.960364 0.126939 9 6 0 1.524332 0.005169 -0.277449 10 1 0 1.919207 0.156491 -1.267606 11 6 0 1.713371 -1.145436 0.331292 12 1 0 1.323128 -1.337209 1.312771 13 6 0 0.720691 1.150599 0.286006 14 1 0 0.676717 1.084727 1.367460 15 1 0 2.263536 -1.945980 -0.127259 16 1 0 1.196019 2.092830 0.031755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076731 0.000000 3 C 1.508516 2.199429 0.000000 4 H 2.142322 3.057447 1.084398 0.000000 5 C 1.315035 2.072217 2.501601 2.668516 0.000000 6 H 2.090607 3.040630 2.757866 2.507334 1.073502 7 H 2.135986 2.441324 1.085327 1.752075 3.293006 8 H 2.091678 2.416709 3.484157 3.733182 1.074283 9 C 3.099060 3.777540 2.524919 2.687428 3.432965 10 H 3.777944 4.600755 2.991886 2.764357 3.967388 11 C 3.433535 3.967506 3.404791 3.686403 3.482784 12 H 3.310265 3.565705 3.595798 4.130259 3.451116 13 C 2.525126 2.991542 1.557615 2.170771 3.404432 14 H 2.687241 2.763512 2.170455 3.054749 3.685646 15 H 4.275846 4.880213 4.305311 4.403167 4.052265 16 H 3.444092 3.877320 2.167881 2.552845 4.371315 6 7 8 9 10 6 H 0.000000 7 H 3.663848 0.000000 8 H 1.824452 4.180690 0.000000 9 C 3.309596 3.443370 4.275570 0.000000 10 H 3.565508 3.877206 4.880269 1.076678 0.000000 11 C 3.450951 4.371158 4.052486 1.315368 2.072162 12 H 3.721425 4.464221 3.816988 2.090757 3.040526 13 C 3.595483 2.167184 4.305200 1.508420 2.199637 14 H 4.129595 2.551839 4.402658 2.142341 3.057609 15 H 3.816545 5.321304 4.521777 2.091880 2.416473 16 H 4.464437 2.405568 5.321640 2.135820 2.441464 11 12 13 14 15 11 C 0.000000 12 H 1.073484 0.000000 13 C 2.501847 2.757965 0.000000 14 H 2.668693 2.507313 1.084350 0.000000 15 H 1.074161 1.824460 3.484245 3.733278 0.000000 16 H 3.292983 3.663650 1.085531 1.752156 4.180534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9335893 2.7994615 2.0215327 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 222.7605765508 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) = -231.689755322 A.U. after 9 cycles Convg = 0.4751D-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 0.000197433 0.001031222 0.000440632 2 1 -0.000063635 -0.000016423 -0.000047007 3 6 -0.001011138 -0.000547215 -0.000838463 4 1 0.000143913 -0.000033518 0.000111193 5 6 -0.002712439 -0.000740469 -0.000274137 6 1 -0.000065162 0.000019671 -0.000146888 7 1 -0.000034602 -0.000045070 -0.000081247 8 1 0.000152688 0.000394078 -0.000168992 9 6 0.000028203 0.000567414 -0.000159260 10 1 0.000005023 0.000028580 -0.000010232 11 6 0.002526878 -0.000273884 0.000106872 12 1 0.000063427 -0.000002937 0.000157605 13 6 0.001078430 -0.000534660 0.000751432 14 1 -0.000107083 -0.000052690 -0.000075457 15 1 -0.000089031 0.000342082 0.000145191 16 1 -0.000112906 -0.000136181 0.000088757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712439 RMS 0.000655970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000122261 Magnitude of corrector gradient = 0.0030510318 Magnitude of analytic gradient = 0.0045446962 Magnitude of difference = 0.0032013367 Angle between gradients (degrees)= 44.6924 Pt 28 Step number 14 out of a maximum of 50 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 -1.524172 -0.004262 0.277661 2 1 0 -1.921300 0.144286 1.267306 3 6 0 -0.730590 1.146269 -0.286615 4 1 0 -0.683918 1.081109 -1.367547 5 6 0 -1.706564 -1.156736 -0.331621 6 1 0 -1.313014 -1.345366 -1.312847 7 1 0 -1.210920 2.085408 -0.031569 8 1 0 -2.248521 -1.961065 0.127244 9 6 0 1.524109 0.005350 -0.277686 10 1 0 1.919142 0.156655 -1.267802 11 6 0 1.713987 -1.145796 0.331457 12 1 0 1.322016 -1.337118 1.312816 13 6 0 0.723185 1.150731 0.286784 14 1 0 0.677411 1.085145 1.367798 15 1 0 2.261206 -1.946590 -0.127527 16 1 0 1.196664 2.092927 0.031523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076649 0.000000 3 C 1.507283 2.199188 0.000000 4 H 2.142607 3.057973 1.083899 0.000000 5 C 1.316315 2.072519 2.501676 2.669625 0.000000 6 H 2.091139 3.040766 2.756921 2.507297 1.073903 7 H 2.135527 2.441244 1.085242 1.752480 3.293508 8 H 2.091981 2.416468 3.482946 3.733257 1.072949 9 C 3.098471 3.778511 2.526944 2.687088 3.433745 10 H 3.777666 4.601730 2.993850 2.764143 3.968271 11 C 3.433899 3.969311 3.407569 3.687231 3.484244 12 H 3.308903 3.565912 3.597024 4.129884 3.450943 13 C 2.526798 2.994604 1.562776 2.172924 3.407419 14 H 2.687411 2.765613 2.173312 3.055380 3.687464 15 H 4.273863 4.879619 4.306034 4.402087 4.050768 16 H 3.444087 3.878925 2.170641 2.552990 4.372747 6 7 8 9 10 6 H 0.000000 7 H 3.663647 0.000000 8 H 1.824313 4.180405 0.000000 9 C 3.308362 3.444939 4.273581 0.000000 10 H 3.564397 3.878872 4.878555 1.076696 0.000000 11 C 3.450550 4.373506 4.050658 1.316148 2.072703 12 H 3.719887 4.465067 3.813610 2.091114 3.040972 13 C 3.596585 2.171574 4.305782 1.507317 2.198917 14 H 4.129774 2.554320 4.402209 2.142539 3.057839 15 H 3.813332 5.321831 4.516941 2.091872 2.416791 16 H 4.464042 2.408423 5.321025 2.135605 2.441181 11 12 13 14 15 11 C 0.000000 12 H 1.073923 0.000000 13 C 2.501544 2.756943 0.000000 14 H 2.669381 2.507169 1.083969 0.000000 15 H 1.073027 1.824315 3.482896 3.733072 0.000000 16 H 3.293465 3.663691 1.084930 1.752393 4.180460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9307610 2.7975812 2.0203311 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 222.6917467611 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) = -231.689755528 A.U. after 9 cycles Convg = 0.4950D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000928420 -0.000705869 -0.000490246 2 1 0.000120448 0.000052040 0.000073245 3 6 0.001378028 -0.000344527 0.000190522 4 1 -0.000053715 -0.000120839 -0.000162671 5 6 -0.001242562 0.001275123 -0.000075697 6 1 -0.000341928 0.000003801 0.000061531 7 1 0.000083512 -0.000008003 -0.000075496 8 1 -0.000478970 -0.000243605 0.000167349 9 6 0.000763898 -0.000439260 0.000310380 10 1 -0.000059070 0.000001917 -0.000020631 11 6 0.001354377 0.001050281 0.000143436 12 1 0.000350406 0.000032035 -0.000072078 13 6 -0.001510927 -0.000391684 -0.000066160 14 1 0.000014863 -0.000094071 0.000108851 15 1 0.000431941 -0.000210231 -0.000153948 16 1 0.000118118 0.000142890 0.000061614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510927 RMS 0.000541312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112689 Magnitude of corrector gradient = 0.0030621426 Magnitude of analytic gradient = 0.0037503185 Magnitude of difference = 0.0030028583 Angle between gradients (degrees)= 51.0956 Pt 28 Step number 15 out of a maximum of 50 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 -1.524437 -0.004553 0.277444 2 1 0 -1.919643 0.144298 1.267876 3 6 0 -0.728019 1.146102 -0.285804 4 1 0 -0.684362 1.080866 -1.367397 5 6 0 -1.705908 -1.156332 -0.331489 6 1 0 -1.314099 -1.345578 -1.312859 7 1 0 -1.208409 2.085228 -0.030860 8 1 0 -2.250835 -1.960546 0.126905 9 6 0 1.524310 0.005130 -0.277459 10 1 0 1.919438 0.156409 -1.267513 11 6 0 1.713233 -1.145456 0.331247 12 1 0 1.322793 -1.337199 1.312673 13 6 0 0.720621 1.150641 0.285937 14 1 0 0.676672 1.084827 1.367384 15 1 0 2.263233 -1.946084 -0.127275 16 1 0 1.196403 2.092863 0.031804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076707 0.000000 3 C 1.508488 2.199432 0.000000 4 H 2.142280 3.057408 1.084438 0.000000 5 C 1.315419 2.072507 2.501910 2.668654 0.000000 6 H 2.090851 3.040823 2.758043 2.507424 1.073507 7 H 2.135909 2.441266 1.085232 1.752056 3.293265 8 H 2.091943 2.416996 3.484330 3.733224 1.074165 9 C 3.098850 3.777333 2.524851 2.687640 3.433107 10 H 3.777973 4.600749 2.992035 2.764846 3.967690 11 C 3.433229 3.967181 3.404658 3.686511 3.482795 12 H 3.309738 3.565141 3.595516 4.130192 3.450944 13 C 2.524843 2.991308 1.557391 2.170797 3.404612 14 H 2.686931 2.763214 2.170240 3.054743 3.685872 15 H 4.275487 4.879815 4.305152 4.403254 4.052098 16 H 3.444193 3.877438 2.168094 2.553268 4.371803 6 7 8 9 10 6 H 0.000000 7 H 3.664031 0.000000 8 H 1.824440 4.180889 0.000000 9 C 3.309537 3.443163 4.275408 0.000000 10 H 3.565640 3.877252 4.880275 1.076670 0.000000 11 C 3.450778 4.370861 4.052155 1.315318 2.072053 12 H 3.721114 4.463751 3.816468 2.090688 3.040429 13 C 3.595462 2.166788 4.305151 1.508485 2.199743 14 H 4.129618 2.551356 4.402656 2.142369 3.057632 15 H 3.816219 5.321003 4.521242 2.091841 2.416363 16 H 4.464708 2.405640 5.321900 2.135836 2.441487 11 12 13 14 15 11 C 0.000000 12 H 1.073502 0.000000 13 C 2.501877 2.757924 0.000000 14 H 2.668745 2.507324 1.084338 0.000000 15 H 1.074126 1.824450 3.484264 3.733310 0.000000 16 H 3.292945 3.663594 1.085696 1.752150 4.180493 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9330724 2.7996943 2.0215828 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 222.7593138448 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) = -231.689754561 A.U. after 9 cycles Convg = 0.4889D-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 0.000063529 0.000581853 0.000187833 2 1 -0.000063233 -0.000022952 -0.000030837 3 6 -0.001041659 -0.000581887 -0.000902999 4 1 0.000160390 -0.000025551 0.000141846 5 6 -0.002517207 -0.000240305 -0.000054837 6 1 -0.000091150 0.000024011 -0.000151567 7 1 -0.000088189 0.000007171 -0.000078476 8 1 0.000089524 0.000348599 -0.000138861 9 6 0.000025891 0.000622251 -0.000175926 10 1 -0.000007580 0.000042777 -0.000020446 11 6 0.002489996 -0.000314872 0.000166605 12 1 0.000071543 -0.000008146 0.000147830 13 6 0.001276552 -0.000480407 0.000738337 14 1 -0.000107447 -0.000064523 -0.000063236 15 1 -0.000063905 0.000329631 0.000138467 16 1 -0.000197055 -0.000217650 0.000096267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517207 RMS 0.000623972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118347 Magnitude of corrector gradient = 0.0030526874 Magnitude of analytic gradient = 0.0043230072 Magnitude of difference = 0.0029685531 Angle between gradients (degrees)= 43.3429 Pt 28 Step number 16 out of a maximum of 50 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 -1.524337 -0.004361 0.277516 2 1 0 -1.921533 0.144192 1.267158 3 6 0 -0.730726 1.146223 -0.286643 4 1 0 -0.683788 1.081109 -1.367529 5 6 0 -1.706258 -1.156619 -0.331499 6 1 0 -1.312913 -1.345288 -1.312792 7 1 0 -1.211217 2.085410 -0.031690 8 1 0 -2.248544 -1.960971 0.127256 9 6 0 1.524081 0.005386 -0.277691 10 1 0 1.918888 0.156688 -1.267905 11 6 0 1.713945 -1.145819 0.331505 12 1 0 1.322129 -1.337125 1.312908 13 6 0 0.723286 1.150728 0.286814 14 1 0 0.677555 1.085171 1.367847 15 1 0 2.261285 -1.946592 -0.127490 16 1 0 1.196238 2.092909 0.031308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076673 0.000000 3 C 1.507294 2.199178 0.000000 4 H 2.142648 3.058006 1.083863 0.000000 5 C 1.315938 2.072235 2.501350 2.669500 0.000000 6 H 2.090900 3.040577 2.756728 2.507229 1.073895 7 H 2.135602 2.441287 1.085332 1.752503 3.293281 8 H 2.091740 2.416200 3.482777 3.733242 1.073086 9 C 3.098581 3.778635 2.527003 2.686934 3.433401 10 H 3.777574 4.601689 2.993746 2.763766 3.967785 11 C 3.433993 3.969418 3.407635 3.687146 3.483888 12 H 3.309179 3.566194 3.597192 4.129928 3.450765 13 C 2.527078 2.994871 1.563017 2.172913 3.407175 14 H 2.687793 2.766015 2.173550 3.055414 3.687271 15 H 4.274017 4.879794 4.306154 4.402059 4.050564 16 H 3.443935 3.878830 2.170368 2.552446 4.372132 6 7 8 9 10 6 H 0.000000 7 H 3.663503 0.000000 8 H 1.824338 4.180252 0.000000 9 C 3.308216 3.445123 4.273552 0.000000 10 H 3.564055 3.878886 4.878365 1.076703 0.000000 11 C 3.450416 4.373708 4.050618 1.316222 2.072833 12 H 3.719921 4.465371 3.813746 2.091203 3.041085 13 C 3.596517 2.171952 4.305798 1.507232 2.198803 14 H 4.129761 2.554730 4.402284 2.142508 3.057806 15 H 3.813319 5.322076 4.517041 2.091949 2.416934 16 H 4.463591 2.408291 5.320683 2.135583 2.441133 11 12 13 14 15 11 C 0.000000 12 H 1.073905 0.000000 13 C 2.501505 2.756972 0.000000 14 H 2.669349 2.507192 1.083984 0.000000 15 H 1.073078 1.824339 3.482884 3.733071 0.000000 16 H 3.293554 3.663807 1.084746 1.752400 4.180564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9310343 2.7976754 2.0204074 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 222.6952132939 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) = -231.689754294 A.U. after 9 cycles Convg = 0.5090D-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 -0.000798382 -0.000272207 -0.000238937 2 1 0.000118884 0.000058808 0.000056167 3 6 0.001413961 -0.000308561 0.000255736 4 1 -0.000069202 -0.000129300 -0.000190691 5 6 -0.001452066 0.000774874 -0.000284614 6 1 -0.000314131 -0.000001095 0.000065709 7 1 0.000132769 -0.000058503 -0.000079115 8 1 -0.000406907 -0.000186892 0.000131952 9 6 0.000775946 -0.000528041 0.000338700 10 1 -0.000045100 -0.000012506 -0.000010015 11 6 0.001397701 0.001110377 0.000064289 12 1 0.000342157 0.000037276 -0.000062354 13 6 -0.001724690 -0.000448906 -0.000051638 14 1 0.000014438 -0.000081830 0.000093292 15 1 0.000399557 -0.000188256 -0.000142917 16 1 0.000215064 0.000234761 0.000054436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724690 RMS 0.000539490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000116966 Magnitude of corrector gradient = 0.0030695537 Magnitude of analytic gradient = 0.0037376951 Magnitude of difference = 0.0029089285 Angle between gradients (degrees)= 49.4068 Pt 28 Step number 17 out of a maximum of 50 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 -1.524215 -0.004462 0.277607 2 1 0 -1.919404 0.144337 1.268027 3 6 0 -0.727908 1.146194 -0.285744 4 1 0 -0.684541 1.080964 -1.367386 5 6 0 -1.706046 -1.156482 -0.331606 6 1 0 -1.314005 -1.345640 -1.312912 7 1 0 -1.208159 2.085255 -0.030640 8 1 0 -2.250527 -1.960725 0.126898 9 6 0 1.524306 0.005077 -0.277457 10 1 0 1.919733 0.156329 -1.267391 11 6 0 1.713072 -1.145466 0.331179 12 1 0 1.322433 -1.337190 1.312551 13 6 0 0.720554 1.150688 0.285878 14 1 0 0.676581 1.084899 1.367308 15 1 0 2.262854 -1.946172 -0.127320 16 1 0 1.196917 2.092916 0.031941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076684 0.000000 3 C 1.508469 2.199452 0.000000 4 H 2.142243 3.057378 1.084474 0.000000 5 C 1.315808 2.072794 2.502234 2.668797 0.000000 6 H 2.091099 3.041017 2.758228 2.507509 1.073517 7 H 2.135843 2.441223 1.085152 1.752046 3.293529 8 H 2.092178 2.417252 3.484479 3.733239 1.074008 9 C 3.098655 3.777175 2.524813 2.687840 3.433267 10 H 3.778048 4.600811 2.992234 2.765356 3.968052 11 C 3.432897 3.966882 3.404509 3.686551 3.482781 12 H 3.309181 3.564605 3.595225 4.130070 3.450738 13 C 2.524565 2.991110 1.557182 2.170814 3.404806 14 H 2.686570 2.762907 2.170006 3.054705 3.686056 15 H 4.275055 4.879396 4.304937 4.403232 4.051852 16 H 3.444402 3.877670 2.168445 2.553829 4.372407 6 7 8 9 10 6 H 0.000000 7 H 3.664214 0.000000 8 H 1.824406 4.181065 0.000000 9 C 3.309473 3.443025 4.275189 0.000000 10 H 3.565816 3.877373 4.880270 1.076666 0.000000 11 C 3.450550 4.370590 4.051727 1.315226 2.071908 12 H 3.720744 4.463316 3.815837 2.090588 3.040307 13 C 3.595444 2.166457 4.305055 1.508571 2.199869 14 H 4.129592 2.550925 4.402546 2.142406 3.057664 15 H 3.815781 5.320684 4.520558 2.091737 2.416196 16 H 4.465090 2.405902 5.322208 2.135880 2.441536 11 12 13 14 15 11 C 0.000000 12 H 1.073521 0.000000 13 C 2.501892 2.757871 0.000000 14 H 2.668783 2.507317 1.084321 0.000000 15 H 1.074063 1.824412 3.484245 3.733304 0.000000 16 H 3.292883 3.663515 1.085909 1.752157 4.180409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9325520 2.7999337 2.0216311 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 222.7579959193 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) = -231.689753048 A.U. after 9 cycles Convg = 0.5296D-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 -0.000075204 0.000130895 -0.000072558 2 1 -0.000058633 -0.000029003 -0.000013237 3 6 -0.001067334 -0.000609284 -0.000967377 4 1 0.000173709 -0.000017544 0.000169574 5 6 -0.002295462 0.000284484 0.000155151 6 1 -0.000119478 0.000028909 -0.000152793 7 1 -0.000131949 0.000051941 -0.000076318 8 1 0.000007117 0.000282576 -0.000098974 9 6 0.000008918 0.000734139 -0.000217144 10 1 -0.000023941 0.000057657 -0.000029810 11 6 0.002449229 -0.000392254 0.000262150 12 1 0.000078249 -0.000013511 0.000136422 13 6 0.001492922 -0.000407506 0.000721390 14 1 -0.000105263 -0.000077973 -0.000046327 15 1 -0.000024860 0.000301309 0.000124549 16 1 -0.000308020 -0.000324836 0.000105302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449229 RMS 0.000615027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000128398 Magnitude of corrector gradient = 0.0030730902 Magnitude of analytic gradient = 0.0042610346 Magnitude of difference = 0.0030191905 Angle between gradients (degrees)= 45.1042 Pt 28 Step number 18 out of a maximum of 50 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 -1.524481 -0.004452 0.277375 2 1 0 -1.921690 0.144111 1.267035 3 6 0 -0.730840 1.146177 -0.286662 4 1 0 -0.683673 1.081106 -1.367512 5 6 0 -1.705917 -1.156508 -0.331369 6 1 0 -1.312844 -1.345227 -1.312741 7 1 0 -1.211436 2.085410 -0.031792 8 1 0 -2.248662 -1.960858 0.127260 9 6 0 1.524020 0.005438 -0.277709 10 1 0 1.918581 0.156731 -1.268025 11 6 0 1.713887 -1.145860 0.331553 12 1 0 1.322270 -1.337155 1.313011 13 6 0 0.723366 1.150725 0.286838 14 1 0 0.677703 1.085191 1.367897 15 1 0 2.261457 -1.946583 -0.127447 16 1 0 1.195711 2.092881 0.031063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507299 2.199144 0.000000 4 H 2.142673 3.058020 1.083834 0.000000 5 C 1.315569 2.071971 2.501026 2.669361 0.000000 6 H 2.090678 3.040405 2.756566 2.507179 1.073877 7 H 2.135675 2.441322 1.085400 1.752516 3.293067 8 H 2.091530 2.415966 3.482640 3.733240 1.073263 9 C 3.098640 3.778674 2.527005 2.686752 3.433000 10 H 3.777421 4.601561 2.993577 2.763347 3.967229 11 C 3.434060 3.969455 3.407684 3.687071 3.483480 12 H 3.309476 3.566446 3.597381 4.130012 3.450585 13 C 2.527318 2.995059 1.563214 2.172897 3.406893 14 H 2.688154 2.766342 2.173770 3.055458 3.687053 15 H 4.274234 4.879989 4.306315 4.402096 4.050414 16 H 3.443678 3.878598 2.169976 2.551820 4.371422 6 7 8 9 10 6 H 0.000000 7 H 3.663384 0.000000 8 H 1.824380 4.180123 0.000000 9 C 3.308078 3.445211 4.273576 0.000000 10 H 3.563703 3.878799 4.878208 1.076705 0.000000 11 C 3.450296 4.373859 4.050648 1.316335 2.072991 12 H 3.720008 4.465660 3.813996 2.091327 3.041222 13 C 3.596467 2.172239 4.305853 1.507131 2.198673 14 H 4.129773 2.555076 4.402409 2.142460 3.057760 15 H 3.813420 5.322322 4.517328 2.092075 2.417108 16 H 4.463098 2.407980 5.320316 2.135543 2.441074 11 12 13 14 15 11 C 0.000000 12 H 1.073880 0.000000 13 C 2.501487 2.757040 0.000000 14 H 2.669321 2.507237 1.084006 0.000000 15 H 1.073159 1.824388 3.482912 3.733093 0.000000 16 H 3.293667 3.663954 1.084522 1.752398 4.180695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9312693 2.7978415 2.0205172 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 222.6995128693 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) = -231.689752357 A.U. after 9 cycles Convg = 0.5597D-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 -0.000663961 0.000152203 0.000011791 2 1 0.000111599 0.000063208 0.000037677 3 6 0.001438661 -0.000286007 0.000308995 4 1 -0.000081126 -0.000135431 -0.000213575 5 6 -0.001697261 0.000267110 -0.000472922 6 1 -0.000279626 -0.000005926 0.000064268 7 1 0.000167719 -0.000097908 -0.000080510 8 1 -0.000311994 -0.000111496 0.000087611 9 6 0.000800564 -0.000666558 0.000390220 10 1 -0.000028042 -0.000027332 -0.000001061 11 6 0.001458941 0.001203247 -0.000049009 12 1 0.000330254 0.000042247 -0.000050291 13 6 -0.001940483 -0.000526361 -0.000026777 14 1 0.000012838 -0.000066862 0.000073417 15 1 0.000348925 -0.000151395 -0.000124506 16 1 0.000332992 0.000347261 0.000044673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940483 RMS 0.000570038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000134176 Magnitude of corrector gradient = 0.0030910718 Magnitude of analytic gradient = 0.0039493407 Magnitude of difference = 0.0030892479 Angle between gradients (degrees)= 50.2610 Pt 28 Step number 19 out of a maximum of 50 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 -1.524012 -0.004381 0.277754 2 1 0 -1.919278 0.144374 1.268127 3 6 0 -0.727847 1.146290 -0.285712 4 1 0 -0.684663 1.081033 -1.367382 5 6 0 -1.706165 -1.156631 -0.331705 6 1 0 -1.313864 -1.345702 -1.312947 7 1 0 -1.208050 2.085293 -0.030512 8 1 0 -2.250127 -1.960898 0.126920 9 6 0 1.524313 0.005017 -0.277447 10 1 0 1.920029 0.156261 -1.267268 11 6 0 1.712906 -1.145467 0.331103 12 1 0 1.322071 -1.337176 1.312425 13 6 0 0.720528 1.150741 0.285842 14 1 0 0.676487 1.084951 1.367247 15 1 0 2.262400 -1.946248 -0.127387 16 1 0 1.197488 2.092987 0.032129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076663 0.000000 3 C 1.508448 2.199491 0.000000 4 H 2.142220 3.057371 1.084497 0.000000 5 C 1.316169 2.073040 2.502533 2.668939 0.000000 6 H 2.091324 3.041184 2.758379 2.507569 1.073538 7 H 2.135790 2.441204 1.085103 1.752054 3.293768 8 H 2.092357 2.417434 3.484569 3.733225 1.073814 9 C 3.098487 3.777108 2.524836 2.688001 3.433418 10 H 3.778137 4.600941 2.992467 2.765800 3.968407 11 C 3.432573 3.966669 3.404392 3.686529 3.482741 12 H 3.308636 3.564168 3.594970 4.129901 3.450503 13 C 2.524347 2.991026 1.557075 2.170846 3.405021 14 H 2.686230 2.762699 2.169837 3.054659 3.686212 15 H 4.274564 4.878995 4.304699 4.403090 4.051512 16 H 3.444684 3.878017 2.168911 2.554443 4.373053 6 7 8 9 10 6 H 0.000000 7 H 3.664364 0.000000 8 H 1.824355 4.181193 0.000000 9 C 3.309374 3.443013 4.274896 0.000000 10 H 3.565957 3.877578 4.880198 1.076667 0.000000 11 C 3.450265 4.370419 4.051203 1.315110 2.071759 12 H 3.720323 4.462991 3.815108 2.090473 3.040185 13 C 3.595428 2.166306 4.304921 1.508658 2.199987 14 H 4.129529 2.550666 4.402349 2.142449 3.057701 15 H 3.815216 5.320407 4.519711 2.091584 2.416007 16 H 4.465501 2.406367 5.322502 2.135947 2.441599 11 12 13 14 15 11 C 0.000000 12 H 1.073545 0.000000 13 C 2.501886 2.757799 0.000000 14 H 2.668806 2.507286 1.084300 0.000000 15 H 1.073967 1.824348 3.484173 3.733258 0.000000 16 H 3.292814 3.663427 1.086135 1.752176 4.180299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9320427 2.8001473 2.0216654 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 222.7560560413 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) = -231.689751050 A.U. after 9 cycles Convg = 0.5818D-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 -0.000216473 -0.000285041 -0.000318646 2 1 -0.000046888 -0.000031869 0.000005565 3 6 -0.001060381 -0.000621963 -0.001008497 4 1 0.000180124 -0.000011924 0.000188264 5 6 -0.002055822 0.000790877 0.000328789 6 1 -0.000150413 0.000032789 -0.000146703 7 1 -0.000154131 0.000080165 -0.000075317 8 1 -0.000092509 0.000196418 -0.000050469 9 6 -0.000015053 0.000879646 -0.000274145 10 1 -0.000041384 0.000069916 -0.000036219 11 6 0.002396837 -0.000481364 0.000381086 12 1 0.000086253 -0.000017783 0.000122841 13 6 0.001668893 -0.000323425 0.000694400 14 1 -0.000101650 -0.000091427 -0.000026817 15 1 0.000029202 0.000254422 0.000101639 16 1 -0.000426605 -0.000439435 0.000114231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396837 RMS 0.000625452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000147369 Magnitude of corrector gradient = 0.0031067314 Magnitude of analytic gradient = 0.0043332590 Magnitude of difference = 0.0032834084 Angle between gradients (degrees)= 49.0450 Pt 28 Step number 20 out of a maximum of 50 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 -1.524585 -0.004530 0.277255 2 1 0 -1.921706 0.144049 1.266970 3 6 0 -0.730881 1.146138 -0.286655 4 1 0 -0.683612 1.081114 -1.367493 5 6 0 -1.705578 -1.156415 -0.331253 6 1 0 -1.312812 -1.345193 -1.312702 7 1 0 -1.211488 2.085404 -0.031819 8 1 0 -2.248864 -1.960749 0.127248 9 6 0 1.523937 0.005493 -0.277731 10 1 0 1.918302 0.156765 -1.268125 11 6 0 1.713801 -1.145911 0.331592 12 1 0 1.322395 -1.337201 1.313104 13 6 0 0.723383 1.150728 0.286837 14 1 0 0.677810 1.085211 1.367925 15 1 0 2.261696 -1.946569 -0.127397 16 1 0 1.195186 2.092846 0.030823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076716 0.000000 3 C 1.507315 2.199091 0.000000 4 H 2.142675 3.058000 1.083823 0.000000 5 C 1.315250 2.071771 2.500755 2.669222 0.000000 6 H 2.090500 3.040280 2.756474 2.507162 1.073846 7 H 2.135739 2.441337 1.085424 1.752506 3.292899 8 H 2.091381 2.415817 3.482576 3.733255 1.073468 9 C 3.098644 3.778592 2.526926 2.686599 3.432588 10 H 3.777259 4.601362 2.993378 2.763015 3.966696 11 C 3.434072 3.969363 3.407666 3.687021 3.483049 12 H 3.309727 3.566570 3.597520 4.130123 3.450393 13 C 2.527464 2.995090 1.563266 2.172853 3.406582 14 H 2.688427 2.766490 2.173882 3.055487 3.686819 15 H 4.274480 4.880143 4.306473 4.402220 4.050329 16 H 3.443380 3.878258 2.169512 2.551229 4.370724 6 7 8 9 10 6 H 0.000000 7 H 3.663322 0.000000 8 H 1.824433 4.180049 0.000000 9 C 3.307970 3.445149 4.273656 0.000000 10 H 3.563420 3.878619 4.878135 1.076702 0.000000 11 C 3.450189 4.373875 4.050732 1.316456 2.073133 12 H 3.720112 4.465827 3.814309 2.091460 3.041345 13 C 3.596420 2.172301 4.305927 1.507045 2.198567 14 H 4.129795 2.555215 4.402564 2.142406 3.057710 15 H 3.813621 5.322495 4.517764 2.092232 2.417269 16 H 4.462648 2.407501 5.320001 2.135492 2.441019 11 12 13 14 15 11 C 0.000000 12 H 1.073851 0.000000 13 C 2.501496 2.757142 0.000000 14 H 2.669301 2.507304 1.084030 0.000000 15 H 1.073272 1.824461 3.482993 3.733144 0.000000 16 H 3.293778 3.664103 1.084310 1.752384 4.180831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9314467 2.7980976 2.0206643 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 222.7049967142 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) = -231.689750168 A.U. after 9 cycles Convg = 0.6290D-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 -0.000529499 0.000523303 0.000234984 2 1 0.000095987 0.000062672 0.000018374 3 6 0.001421623 -0.000285978 0.000326237 4 1 -0.000084593 -0.000136895 -0.000224523 5 6 -0.001956036 -0.000192954 -0.000612816 6 1 -0.000241609 -0.000008974 0.000055058 7 1 0.000175214 -0.000114938 -0.000079123 8 1 -0.000202000 -0.000021097 0.000037225 9 6 0.000827286 -0.000819066 0.000451279 10 1 -0.000011597 -0.000037874 0.000003498 11 6 0.001538327 0.001294944 -0.000173719 12 1 0.000314584 0.000045262 -0.000037213 13 6 -0.002087252 -0.000613564 0.000010797 14 1 0.000010763 -0.000052096 0.000053092 15 1 0.000283282 -0.000098787 -0.000097778 16 1 0.000445519 0.000456039 0.000034627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087252 RMS 0.000617186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000155360 Magnitude of corrector gradient = 0.0031156523 Magnitude of analytic gradient = 0.0042759876 Magnitude of difference = 0.0033941086 Angle between gradients (degrees)= 51.8167 Pt 28 Step number 21 out of a maximum of 50 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 -1.523860 -0.004322 0.277863 2 1 0 -1.919333 0.144390 1.268141 3 6 0 -0.727882 1.146378 -0.285718 4 1 0 -0.684705 1.081081 -1.367382 5 6 0 -1.706244 -1.156758 -0.331772 6 1 0 -1.313651 -1.345741 -1.312954 7 1 0 -1.208160 2.085337 -0.030497 8 1 0 -2.249653 -1.961054 0.126963 9 6 0 1.524326 0.004963 -0.277436 10 1 0 1.920243 0.156217 -1.267183 11 6 0 1.712770 -1.145468 0.331043 12 1 0 1.321736 -1.337154 1.312321 13 6 0 0.720578 1.150793 0.285841 14 1 0 0.676449 1.085001 1.367218 15 1 0 2.261905 -1.946320 -0.127453 16 1 0 1.197980 2.093059 0.032288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076645 0.000000 3 C 1.508415 2.199549 0.000000 4 H 2.142222 3.057398 1.084493 0.000000 5 C 1.316445 2.073190 2.502748 2.669074 0.000000 6 H 2.091481 3.041282 2.758440 2.507589 1.073575 7 H 2.135750 2.441210 1.085104 1.752084 3.293940 8 H 2.092450 2.417497 3.484570 3.733192 1.073603 9 C 3.098368 3.777174 2.524943 2.688091 3.433531 10 H 3.778199 4.601125 2.992700 2.766074 3.968665 11 C 3.432319 3.966618 3.404369 3.686469 3.482687 12 H 3.308166 3.563910 3.594801 4.129707 3.450254 13 C 2.524254 2.991136 1.557156 2.170905 3.405247 14 H 2.686015 2.762725 2.169818 3.054635 3.686364 15 H 4.274068 4.878679 4.304493 4.402851 4.051094 16 H 3.444957 3.878439 2.169395 2.554932 4.373599 6 7 8 9 10 6 H 0.000000 7 H 3.664440 0.000000 8 H 1.824300 4.181242 0.000000 9 C 3.309201 3.443170 4.274539 0.000000 10 H 3.565956 3.877861 4.880011 1.076673 0.000000 11 C 3.449935 4.370428 4.050632 1.315009 2.071655 12 H 3.719867 4.462845 3.814334 2.090371 3.040100 13 C 3.595402 2.166443 4.304777 1.508714 2.200059 14 H 4.129446 2.550692 4.402131 2.142490 3.057733 15 H 3.814539 5.320246 4.518750 2.091417 2.415860 16 H 4.465793 2.406971 5.322684 2.136019 2.441648 11 12 13 14 15 11 C 0.000000 12 H 1.073573 0.000000 13 C 2.501860 2.757704 0.000000 14 H 2.668822 2.507238 1.084275 0.000000 15 H 1.073840 1.824268 3.484052 3.733178 0.000000 16 H 3.292767 3.663353 1.086308 1.752202 4.180196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9315875 2.8002873 2.0216694 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 222.7530673052 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) = -231.689749281 A.U. after 9 cycles Convg = 0.6572D-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 -0.000350135 -0.000607314 -0.000514859 2 1 -0.000026527 -0.000028353 0.000024596 3 6 -0.000998591 -0.000613452 -0.000999841 4 1 0.000175658 -0.000012133 0.000189396 5 6 -0.001820577 0.001204920 0.000430410 6 1 -0.000183428 0.000033897 -0.000130264 7 1 -0.000143003 0.000082188 -0.000076248 8 1 -0.000199917 0.000098510 0.000001717 9 6 -0.000033195 0.001013700 -0.000328616 10 1 -0.000055523 0.000075301 -0.000037378 11 6 0.002324243 -0.000542124 0.000496671 12 1 0.000099258 -0.000019169 0.000107591 13 6 0.001733466 -0.000245364 0.000654439 14 1 -0.000098054 -0.000102331 -0.000008263 15 1 0.000095550 0.000191055 0.000069861 16 1 -0.000519226 -0.000529330 0.000120787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324243 RMS 0.000637777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000161734 Magnitude of corrector gradient = 0.0031363093 Magnitude of analytic gradient = 0.0044186506 Magnitude of difference = 0.0035418306 Angle between gradients (degrees)= 52.6468 Pt 28 Step number 22 out of a maximum of 50 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 -1.524640 -0.004585 0.277177 2 1 0 -1.921566 0.144012 1.266983 3 6 0 -0.730821 1.146113 -0.286613 4 1 0 -0.683646 1.081146 -1.367474 5 6 0 -1.705297 -1.156355 -0.331177 6 1 0 -1.312805 -1.345193 -1.312680 7 1 0 -1.211321 2.085387 -0.031733 8 1 0 -2.249097 -1.960675 0.127213 9 6 0 1.523858 0.005535 -0.277747 10 1 0 1.918152 0.156767 -1.268165 11 6 0 1.713688 -1.145955 0.331615 12 1 0 1.322446 -1.337245 1.313161 13 6 0 0.723312 1.150738 0.286797 14 1 0 0.677843 1.085242 1.367915 15 1 0 2.261940 -1.946561 -0.127342 16 1 0 1.194807 2.092815 0.030637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076730 0.000000 3 C 1.507353 2.199032 0.000000 4 H 2.142652 3.057945 1.083839 0.000000 5 C 1.315031 2.071677 2.500590 2.669100 0.000000 6 H 2.090395 3.040228 2.756470 2.507182 1.073806 7 H 2.135785 2.441321 1.085393 1.752468 3.292806 8 H 2.091319 2.415794 3.482607 3.733283 1.073672 9 C 3.098609 3.778401 2.526771 2.686544 3.432242 10 H 3.777159 4.601149 2.993211 2.762914 3.966310 11 C 3.434015 3.969131 3.407552 3.687017 3.482652 12 H 3.309855 3.566493 3.597534 4.130233 3.450188 13 C 2.527479 2.994936 1.563113 2.172783 3.406275 14 H 2.688561 2.766411 2.173822 3.055490 3.686601 15 H 4.274703 4.880201 4.306578 4.402432 4.050301 16 H 3.443147 3.877908 2.169086 2.550838 4.370196 6 7 8 9 10 6 H 0.000000 7 H 3.663332 0.000000 8 H 1.824488 4.180056 0.000000 9 C 3.307901 3.444925 4.273777 0.000000 10 H 3.563277 3.878394 4.878176 1.076693 0.000000 11 C 3.450082 4.373702 4.050830 1.316544 2.073207 12 H 3.720169 4.465773 3.814585 2.091558 3.041411 13 C 3.596355 2.172057 4.305993 1.507008 2.198529 14 H 4.129804 2.555043 4.402719 2.142361 3.057671 15 H 3.813852 5.322526 4.518236 2.092382 2.417365 16 H 4.462344 2.406948 5.319829 2.135441 2.440982 11 12 13 14 15 11 C 0.000000 12 H 1.073822 0.000000 13 C 2.501530 2.757253 0.000000 14 H 2.669294 2.507380 1.084054 0.000000 15 H 1.073402 1.824545 3.483123 3.733227 0.000000 16 H 3.293851 3.664215 1.084175 1.752361 4.180943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9315530 2.7984184 2.0208319 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 222.7112595207 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) = -231.689748528 A.U. after 9 cycles Convg = 0.6587D-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 -0.000407654 0.000787442 0.000397301 2 1 0.000072773 0.000055887 0.000000022 3 6 0.001346973 -0.000310778 0.000291498 4 1 -0.000075982 -0.000132285 -0.000217449 5 6 -0.002185951 -0.000534570 -0.000679446 6 1 -0.000206882 -0.000008973 0.000038116 7 1 0.000147671 -0.000101975 -0.000075369 8 1 -0.000095688 0.000071685 -0.000012022 9 6 0.000842685 -0.000934841 0.000500883 10 1 -0.000000344 -0.000039532 0.000001637 11 6 0.001626804 0.001342616 -0.000275971 12 1 0.000297173 0.000044623 -0.000024916 13 6 -0.002100431 -0.000689299 0.000055760 14 1 0.000008372 -0.000041833 0.000037229 15 1 0.000213361 -0.000035579 -0.000064976 16 1 0.000517120 0.000527411 0.000027704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185951 RMS 0.000654865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000165087 Magnitude of corrector gradient = 0.0031244198 Magnitude of analytic gradient = 0.0045370378 Magnitude of difference = 0.0035963096 Angle between gradients (degrees)= 52.1063 Pt 28 Step number 23 out of a maximum of 50 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 -1.523780 -0.004294 0.277919 2 1 0 -1.919563 0.144374 1.268067 3 6 0 -0.728014 1.146446 -0.285753 4 1 0 -0.684669 1.081132 -1.367376 5 6 0 -1.706268 -1.156842 -0.331802 6 1 0 -1.313369 -1.345740 -1.312929 7 1 0 -1.208473 2.085381 -0.030562 8 1 0 -2.249169 -1.961182 0.127006 9 6 0 1.524340 0.004926 -0.277432 10 1 0 1.920327 0.156203 -1.267159 11 6 0 1.712691 -1.145475 0.331019 12 1 0 1.321452 -1.337130 1.312257 13 6 0 0.720711 1.150835 0.285871 14 1 0 0.676507 1.085066 1.367221 15 1 0 2.261437 -1.946400 -0.127494 16 1 0 1.198255 2.093110 0.032335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076634 0.000000 3 C 1.508367 2.199613 0.000000 4 H 2.142254 3.057456 1.084459 0.000000 5 C 1.316598 2.073219 2.502846 2.669196 0.000000 6 H 2.091543 3.041291 2.758391 2.507576 1.073622 7 H 2.135725 2.441229 1.085156 1.752129 3.294019 8 H 2.092457 2.417442 3.484485 3.733164 1.073410 9 C 3.098312 3.777365 2.525121 2.688107 3.433582 10 H 3.778213 4.601333 2.992899 2.766142 3.968774 11 C 3.432180 3.966742 3.404460 3.686416 3.482634 12 H 3.307817 3.563844 3.594731 4.129521 3.450003 13 C 2.524307 2.991441 1.557426 2.170985 3.405454 14 H 2.685991 2.763027 2.169970 3.054642 3.686523 15 H 4.273640 4.878492 4.304364 4.402590 4.050657 16 H 3.445125 3.878840 2.169761 2.555131 4.373904 6 7 8 9 10 6 H 0.000000 7 H 3.664433 0.000000 8 H 1.824255 4.181214 0.000000 9 C 3.308949 3.443473 4.274169 0.000000 10 H 3.565770 3.878181 4.879724 1.076684 0.000000 11 C 3.449595 4.370626 4.050103 1.314957 2.071630 12 H 3.719402 4.462876 3.813606 2.090308 3.040079 13 C 3.595349 2.166854 4.304657 1.508721 2.200062 14 H 4.129362 2.550995 4.401970 2.142524 3.057750 15 H 3.813828 5.320237 4.517804 2.091283 2.415808 16 H 4.465835 2.407562 5.322685 2.136071 2.441655 11 12 13 14 15 11 C 0.000000 12 H 1.073604 0.000000 13 C 2.501820 2.757595 0.000000 14 H 2.668840 2.507192 1.084250 0.000000 15 H 1.073702 1.824189 3.483902 3.733091 0.000000 16 H 3.292763 3.663321 1.086375 1.752225 4.180136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9312343 2.8003320 2.0216398 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 222.7492885746 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) = -231.689748373 A.U. after 9 cycles Convg = 0.6512D-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 -0.000460477 -0.000793726 -0.000633640 2 1 -0.000000845 -0.000018138 0.000041645 3 6 -0.000887640 -0.000585814 -0.000935006 4 1 0.000160479 -0.000019678 0.000169916 5 6 -0.001622382 0.001464268 0.000446285 6 1 -0.000215551 0.000031871 -0.000105846 7 1 -0.000099335 0.000057198 -0.000079256 8 1 -0.000297451 0.000007029 0.000048675 9 6 -0.000034584 0.001092009 -0.000361700 10 1 -0.000062990 0.000072015 -0.000032828 11 6 0.002232920 -0.000544827 0.000579786 12 1 0.000118677 -0.000016622 0.000092240 13 6 0.001655821 -0.000192978 0.000606308 14 1 -0.000095083 -0.000108599 0.000006028 15 1 0.000164717 0.000121935 0.000033913 16 1 -0.000556276 -0.000565941 0.000123480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232920 RMS 0.000633812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000158921 Magnitude of corrector gradient = 0.0031431762 Magnitude of analytic gradient = 0.0043911763 Magnitude of difference = 0.0036089094 Angle between gradients (degrees)= 54.2248 Pt 28 Step number 24 out of a maximum of 50 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 -1.524652 -0.004617 0.277146 2 1 0 -1.921335 0.143999 1.267056 3 6 0 -0.730680 1.146102 -0.286542 4 1 0 -0.683773 1.081200 -1.367459 5 6 0 -1.705109 -1.156333 -0.331154 6 1 0 -1.312790 -1.345218 -1.312673 7 1 0 -1.210984 2.085358 -0.031545 8 1 0 -2.249286 -1.960661 0.127159 9 6 0 1.523807 0.005554 -0.277750 10 1 0 1.918170 0.156733 -1.268134 11 6 0 1.713561 -1.145977 0.331620 12 1 0 1.322395 -1.337268 1.313168 13 6 0 0.723165 1.150756 0.286723 14 1 0 0.677806 1.085291 1.367867 15 1 0 2.262121 -1.946569 -0.127287 16 1 0 1.194669 2.092799 0.030534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076739 0.000000 3 C 1.507412 2.198986 0.000000 4 H 2.142615 3.057870 1.083879 0.000000 5 C 1.314931 2.071688 2.500542 2.669009 0.000000 6 H 2.090364 3.040246 2.756533 2.507222 1.073765 7 H 2.135808 2.441278 1.085319 1.752413 3.292793 8 H 2.091339 2.415887 3.482713 3.733313 1.073835 9 C 3.098567 3.778173 2.526586 2.686613 3.432016 10 H 3.777162 4.600995 2.993122 2.763081 3.966135 11 C 3.433904 3.968822 3.407354 3.687058 3.482339 12 H 3.309831 3.566239 3.597404 4.130310 3.449973 13 C 2.527382 2.994660 1.562792 2.172702 3.406016 14 H 2.688567 2.766175 2.173615 3.055474 3.686439 15 H 4.274856 4.880161 4.306603 4.402692 4.050302 16 H 3.443063 3.877666 2.168811 2.550738 4.369942 6 7 8 9 10 6 H 0.000000 7 H 3.663401 0.000000 8 H 1.824531 4.180135 0.000000 9 C 3.307859 3.444602 4.273895 0.000000 10 H 3.563277 3.878190 4.878308 1.076680 0.000000 11 C 3.449956 4.373372 4.050886 1.316571 2.073193 12 H 3.720122 4.465494 3.814727 2.091592 3.041399 13 C 3.596257 2.171569 4.306024 1.507032 2.198568 14 H 4.129787 2.554607 4.402845 2.142337 3.057651 15 H 3.814020 5.322411 4.518599 2.092493 2.417377 16 H 4.462232 2.406466 5.319840 2.135407 2.440972 11 12 13 14 15 11 C 0.000000 12 H 1.073797 0.000000 13 C 2.501575 2.757341 0.000000 14 H 2.669298 2.507445 1.084074 0.000000 15 H 1.073527 1.824621 3.483275 3.733325 0.000000 16 H 3.293868 3.664263 1.084156 1.752336 4.181011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9315932 2.7987460 2.0209911 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 222.7173000713 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) = -231.689747903 A.U. after 9 cycles Convg = 0.6245D-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 -0.000313217 0.000920409 0.000482330 2 1 0.000047315 0.000044854 -0.000014853 3 6 0.001228608 -0.000349712 0.000213228 4 1 -0.000057234 -0.000122963 -0.000193412 5 6 -0.002348218 -0.000720315 -0.000673814 6 1 -0.000181744 -0.000006287 0.000017012 7 1 0.000093457 -0.000064788 -0.000071021 8 1 -0.000013823 0.000150002 -0.000051707 9 6 0.000838343 -0.000979762 0.000522864 10 1 0.000003641 -0.000031939 -0.000005650 11 6 0.001710580 0.001323802 -0.000332398 12 1 0.000280743 0.000040142 -0.000013960 13 6 -0.001973137 -0.000732834 0.000098736 14 1 0.000005022 -0.000038705 0.000028003 15 1 0.000152489 0.000027765 -0.000031585 16 1 0.000527173 0.000540332 0.000026228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348218 RMS 0.000666520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000154883 Magnitude of corrector gradient = 0.0031078194 Magnitude of analytic gradient = 0.0046177838 Magnitude of difference = 0.0035716724 Angle between gradients (degrees)= 50.5812 Pt 28 Step number 25 out of a maximum of 50 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 -1.523765 -0.004291 0.277927 2 1 0 -1.919881 0.144334 1.267943 3 6 0 -0.728201 1.146491 -0.285797 4 1 0 -0.684591 1.081201 -1.367357 5 6 0 -1.706239 -1.156878 -0.331801 6 1 0 -1.313062 -1.345708 -1.312881 7 1 0 -1.208879 2.085420 -0.030648 8 1 0 -2.248753 -1.961277 0.127035 9 6 0 1.524350 0.004909 -0.277438 10 1 0 1.920300 0.156212 -1.267188 11 6 0 1.712665 -1.145494 0.331033 12 1 0 1.321226 -1.337114 1.312231 13 6 0 0.720895 1.150861 0.285916 14 1 0 0.676644 1.085151 1.367246 15 1 0 2.261052 -1.946487 -0.127503 16 1 0 1.198278 2.093126 0.032246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076628 0.000000 3 C 1.508312 2.199665 0.000000 4 H 2.142303 3.057525 1.084406 0.000000 5 C 1.316633 2.073156 2.502835 2.669296 0.000000 6 H 2.091523 3.041234 2.758264 2.507555 1.073668 7 H 2.135712 2.441245 1.085237 1.752177 3.294019 8 H 2.092408 2.417317 3.484354 3.733159 1.073270 9 C 3.098309 3.777613 2.525325 2.688075 3.433571 10 H 3.778191 4.601523 2.993049 2.766062 3.968746 11 C 3.432149 3.966970 3.404630 3.686399 3.482583 12 H 3.307594 3.563905 3.594738 4.129375 3.449764 13 C 2.524468 2.991850 1.557804 2.171072 3.405615 14 H 2.686131 2.763501 2.170231 3.054673 3.686677 15 H 4.273329 4.878421 4.304323 4.402379 4.050261 16 H 3.445147 3.879130 2.169929 2.555010 4.373932 6 7 8 9 10 6 H 0.000000 7 H 3.664371 0.000000 8 H 1.824226 4.181143 0.000000 9 C 3.308657 3.443831 4.273849 0.000000 10 H 3.565457 3.878484 4.879408 1.076696 0.000000 11 C 3.449284 4.370932 4.049685 1.314963 2.071681 12 H 3.718972 4.463014 3.813006 2.090295 3.040118 13 C 3.595273 2.167404 4.304585 1.508679 2.200007 14 H 4.129296 2.551439 4.401908 2.142548 3.057752 15 H 3.813180 5.320345 4.517006 2.091209 2.415851 16 H 4.465621 2.407990 5.322517 2.136089 2.441614 11 12 13 14 15 11 C 0.000000 12 H 1.073635 0.000000 13 C 2.501778 2.757488 0.000000 14 H 2.668868 2.507166 1.084228 0.000000 15 H 1.073579 1.824127 3.483757 3.733021 0.000000 16 H 3.292800 3.663335 1.086327 1.752239 4.180129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9309982 2.8003068 2.0215914 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 222.7455109737 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) = -231.689748324 A.U. after 9 cycles Convg = 0.5978D-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 -0.000536613 -0.000851006 -0.000675191 2 1 0.000023739 -0.000004742 0.000054177 3 6 -0.000755265 -0.000549249 -0.000835135 4 1 0.000139651 -0.000032277 0.000136670 5 6 -0.001486288 0.001562743 0.000398604 6 1 -0.000242230 0.000028033 -0.000080450 7 1 -0.000038834 0.000016108 -0.000083492 8 1 -0.000368854 -0.000060567 0.000082477 9 6 -0.000016720 0.001098268 -0.000365542 10 1 -0.000063887 0.000062407 -0.000024741 11 6 0.002136669 -0.000490046 0.000616783 12 1 0.000141745 -0.000010897 0.000078646 13 6 0.001468035 -0.000174554 0.000558559 14 1 -0.000092085 -0.000110050 0.000015088 15 1 0.000224849 0.000060880 0.000000909 16 1 -0.000533913 -0.000545051 0.000122639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136669 RMS 0.000609687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000139001 Magnitude of corrector gradient = 0.0031247257 Magnitude of analytic gradient = 0.0042240372 Magnitude of difference = 0.0034515630 Angle between gradients (degrees)= 53.5242 Pt 28 Step number 26 out of a maximum of 50 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 -1.524638 -0.004628 0.277152 2 1 0 -1.921102 0.144001 1.267150 3 6 0 -0.730504 1.146102 -0.286462 4 1 0 -0.683949 1.081265 -1.367449 5 6 0 -1.705012 -1.156341 -0.331173 6 1 0 -1.312748 -1.345253 -1.312672 7 1 0 -1.210592 2.085326 -0.031310 8 1 0 -2.249384 -1.960699 0.127098 9 6 0 1.523791 0.005550 -0.277739 10 1 0 1.918317 0.156676 -1.268053 11 6 0 1.713432 -1.145976 0.331609 12 1 0 1.322259 -1.337268 1.313132 13 6 0 0.722986 1.150777 0.286634 14 1 0 0.677733 1.085351 1.367800 15 1 0 2.262204 -1.946593 -0.127238 16 1 0 1.194755 2.092805 0.030512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076741 0.000000 3 C 1.507478 2.198964 0.000000 4 H 2.142576 3.057797 1.083930 0.000000 5 C 1.314928 2.071767 2.500582 2.668955 0.000000 6 H 2.090386 3.040305 2.756622 2.507265 1.073732 7 H 2.135810 2.441222 1.085232 1.752357 3.292837 8 H 2.091408 2.416040 3.482850 3.733337 1.073939 9 C 3.098536 3.777981 2.526417 2.686772 3.431911 10 H 3.777250 4.600930 2.993115 2.763428 3.966141 11 C 3.433764 3.968516 3.407119 3.687118 3.482119 12 H 3.309683 3.565902 3.597174 4.130337 3.449759 13 C 2.527225 2.994363 1.562400 2.172623 3.405827 14 H 2.688495 2.765902 2.173340 3.055451 3.686349 15 H 4.274919 4.880057 4.306556 4.402939 4.050295 16 H 3.443131 3.877586 2.168719 2.550889 4.369944 6 7 8 9 10 6 H 0.000000 7 H 3.663495 0.000000 8 H 1.824555 4.180252 0.000000 9 C 3.307825 3.444277 4.273977 0.000000 10 H 3.563364 3.878053 4.878469 1.076667 0.000000 11 C 3.449803 4.372978 4.050866 1.316541 2.073113 12 H 3.719969 4.465087 3.814706 2.091565 3.041327 13 C 3.596131 2.170989 4.306010 1.507100 2.198660 14 H 4.129744 2.554062 4.402929 2.142331 3.057647 15 H 3.814072 5.322207 4.518774 2.092551 2.417325 16 H 4.462281 2.406153 5.319992 2.135396 2.440985 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 C 2.501616 2.757388 0.000000 14 H 2.669304 2.507485 1.084089 0.000000 15 H 1.073629 1.824675 3.483416 3.733413 0.000000 16 H 3.293841 3.664255 1.084242 1.752317 4.181037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9315852 2.7990346 2.0211222 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 222.7223234783 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) = -231.689748082 A.U. after 9 cycles Convg = 0.5568D-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 -0.000253006 0.000941565 0.000499649 2 1 0.000025625 0.000033380 -0.000024433 3 6 0.001095165 -0.000387460 0.000116732 4 1 -0.000034532 -0.000112146 -0.000160670 5 6 -0.002431753 -0.000766860 -0.000621187 6 1 -0.000168048 -0.000002381 -0.000003362 7 1 0.000031571 -0.000019082 -0.000067941 8 1 0.000033897 0.000203191 -0.000077209 9 6 0.000814895 -0.000953756 0.000514511 10 1 0.000001802 -0.000019060 -0.000014968 11 6 0.001780306 0.001247875 -0.000342275 12 1 0.000266854 0.000033401 -0.000004064 13 6 -0.001754804 -0.000738354 0.000134541 14 1 0.000000206 -0.000041806 0.000023805 15 1 0.000108556 0.000081446 -0.000002993 16 1 0.000483268 0.000500048 0.000029862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431753 RMS 0.000653171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000130102 Magnitude of corrector gradient = 0.0030742524 Magnitude of analytic gradient = 0.0045252984 Magnitude of difference = 0.0033421632 Angle between gradients (degrees)= 47.6066 Pt 28 Step number 27 out of a maximum of 50 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 -1.523793 -0.004302 0.277904 2 1 0 -1.920190 0.144287 1.267812 3 6 0 -0.728397 1.146515 -0.285836 4 1 0 -0.684512 1.081282 -1.367331 5 6 0 -1.706171 -1.156880 -0.331781 6 1 0 -1.312779 -1.345663 -1.312824 7 1 0 -1.209265 2.085452 -0.030714 8 1 0 -2.248446 -1.961339 0.127047 9 6 0 1.524351 0.004911 -0.277451 10 1 0 1.920213 0.156234 -1.267245 11 6 0 1.712671 -1.145524 0.331069 12 1 0 1.321056 -1.337112 1.312232 13 6 0 0.721088 1.150872 0.285961 14 1 0 0.676813 1.085244 1.367277 15 1 0 2.260772 -1.946574 -0.127489 16 1 0 1.198113 2.093113 0.032060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076627 0.000000 3 C 1.508256 2.199693 0.000000 4 H 2.142355 3.057587 1.084349 0.000000 5 C 1.316591 2.073049 2.502755 2.669367 0.000000 6 H 2.091457 3.041147 2.758108 2.507539 1.073705 7 H 2.135707 2.441250 1.085321 1.752218 3.293974 8 H 2.092337 2.417180 3.484219 3.733176 1.073192 9 C 3.098336 3.777847 2.525511 2.688027 3.433509 10 H 3.778152 4.601668 2.993152 2.765921 3.968630 11 C 3.432187 3.967212 3.404824 3.686422 3.482525 12 H 3.307474 3.564014 3.594786 4.129284 3.449546 13 C 2.524675 2.992255 1.558197 2.171158 3.405717 14 H 2.686356 2.764003 2.170518 3.054717 3.686804 15 H 4.273137 4.878423 4.304348 4.402251 4.049937 16 H 3.445049 3.879281 2.169919 2.554677 4.373752 6 7 8 9 10 6 H 0.000000 7 H 3.664296 0.000000 8 H 1.824214 4.181065 0.000000 9 C 3.308377 3.444152 4.273612 0.000000 10 H 3.565110 3.878726 4.879128 1.076707 0.000000 11 C 3.449027 4.371246 4.049398 1.315014 2.071776 12 H 3.718613 4.463180 3.812567 2.090323 3.040193 13 C 3.595193 2.167945 4.304561 1.508605 2.199921 14 H 4.129252 2.551878 4.401929 2.142561 3.057745 15 H 3.812661 5.320503 4.516421 2.091196 2.415953 16 H 4.465252 2.408209 5.322254 2.136075 2.441541 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 C 2.501740 2.757401 0.000000 14 H 2.668904 2.507167 1.084210 0.000000 15 H 1.073486 1.824090 3.483639 3.732984 0.000000 16 H 3.292863 3.663387 1.086203 1.752244 4.180165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9308589 2.8002566 2.0215442 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 222.7423992076 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) = -231.689748709 A.U. after 9 cycles Convg = 0.5217D-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 -0.000578606 -0.000819632 -0.000660797 2 1 0.000042573 0.000007710 0.000061070 3 6 -0.000626789 -0.000514090 -0.000729225 4 1 0.000119016 -0.000045934 0.000100591 5 6 -0.001416375 0.001541337 0.000322894 6 1 -0.000260489 0.000023990 -0.000059891 7 1 0.000020132 -0.000026932 -0.000087769 8 1 -0.000408814 -0.000098430 0.000100829 9 6 0.000015658 0.001044731 -0.000344111 10 1 -0.000060647 0.000050596 -0.000016219 11 6 0.002050632 -0.000398475 0.000612693 12 1 0.000164038 -0.000003842 0.000067875 13 6 0.001230470 -0.000184343 0.000516724 14 1 -0.000088397 -0.000108104 0.000020104 15 1 0.000268852 0.000016002 -0.000024393 16 1 -0.000471253 -0.000484585 0.000119625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050632 RMS 0.000573454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000111264 Magnitude of corrector gradient = 0.0030927373 Magnitude of analytic gradient = 0.0039730084 Magnitude of difference = 0.0031420069 Angle between gradients (degrees)= 50.9637 Pt 28 Step number 28 out of a maximum of 50 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 -1.524608 -0.004626 0.277180 2 1 0 -1.920920 0.144007 1.267236 3 6 0 -0.730332 1.146111 -0.286385 4 1 0 -0.684124 1.081333 -1.367440 5 6 0 -1.704979 -1.156368 -0.331215 6 1 0 -1.312678 -1.345288 -1.312673 7 1 0 -1.210238 2.085298 -0.031081 8 1 0 -2.249391 -1.960769 0.127041 9 6 0 1.523802 0.005530 -0.277721 10 1 0 1.918524 0.156615 -1.267953 11 6 0 1.713311 -1.145960 0.331587 12 1 0 1.322076 -1.337252 1.313068 13 6 0 0.722812 1.150799 0.286547 14 1 0 0.677659 1.085411 1.367731 15 1 0 2.262197 -1.946627 -0.127201 16 1 0 1.194978 2.092828 0.030544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076739 0.000000 3 C 1.507540 2.198966 0.000000 4 H 2.142544 3.057738 1.083979 0.000000 5 C 1.314986 2.071872 2.500671 2.668935 0.000000 6 H 2.090435 3.040376 2.756712 2.507303 1.073709 7 H 2.135799 2.441169 1.085156 1.752313 3.292909 8 H 2.091494 2.416199 3.482982 3.733352 1.073985 9 C 3.098519 3.777854 2.526286 2.686964 3.431894 10 H 3.777379 4.600942 2.993161 2.763834 3.966255 11 C 3.433616 3.968260 3.406885 3.687169 3.481971 12 H 3.309466 3.565565 3.596904 4.130316 3.449558 13 C 2.527052 2.994111 1.562018 2.172548 3.405704 14 H 2.688394 2.765674 2.173068 3.055426 3.686320 15 H 4.274902 4.879926 4.306460 4.403129 4.050262 16 H 3.443297 3.877645 2.168764 2.551177 4.370114 6 7 8 9 10 6 H 0.000000 7 H 3.663590 0.000000 8 H 1.824561 4.180371 0.000000 9 C 3.307787 3.444016 4.274009 0.000000 10 H 3.563479 3.877992 4.878610 1.076657 0.000000 11 C 3.449628 4.372607 4.050773 1.316472 2.073003 12 H 3.719746 4.464661 3.814552 2.091498 3.041226 13 C 3.595994 2.170452 4.305960 1.507190 2.198771 14 H 4.129686 2.553547 4.402970 2.142338 3.057652 15 H 3.814012 5.321980 4.518769 2.092559 2.417241 16 H 4.462422 2.406018 5.320210 2.135407 2.441011 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 C 2.501642 2.757401 0.000000 14 H 2.669304 2.507501 1.084101 0.000000 15 H 1.073700 1.824703 3.483524 3.733476 0.000000 16 H 3.293788 3.664215 1.084388 1.752306 4.181033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9315471 2.7992695 2.0212218 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 222.7261191273 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) = -231.689748585 A.U. after 9 cycles Convg = 0.4776D-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 -0.000223710 0.000891012 0.000471986 2 1 0.000010551 0.000024167 -0.000028600 3 6 0.000968448 -0.000415334 0.000024486 4 1 -0.000013406 -0.000102519 -0.000128253 5 6 -0.002450267 -0.000719341 -0.000550234 6 1 -0.000163888 0.000001491 -0.000019594 7 1 -0.000022147 0.000021545 -0.000066798 8 1 0.000050568 0.000230594 -0.000089014 9 6 0.000778643 -0.000877866 0.000483128 10 1 -0.000003067 -0.000005396 -0.000023298 11 6 0.001833235 0.001139767 -0.000318295 12 1 0.000255997 0.000026336 0.000004567 13 6 -0.001506556 -0.000715108 0.000163150 14 1 -0.000005690 -0.000048306 0.000022105 15 1 0.000082308 0.000120630 0.000018119 16 1 0.000408980 0.000428328 0.000036544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450267 RMS 0.000624988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101181 Magnitude of corrector gradient = 0.0030377571 Magnitude of analytic gradient = 0.0043300447 Magnitude of difference = 0.0029949176 Angle between gradients (degrees)= 43.7364 Pt 28 Step number 29 out of a maximum of 50 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 -1.523840 -0.004319 0.277866 2 1 0 -1.920441 0.144245 1.267699 3 6 0 -0.728574 1.146525 -0.285866 4 1 0 -0.684451 1.081361 -1.367307 5 6 0 -1.706079 -1.156861 -0.331751 6 1 0 -1.312548 -1.345619 -1.312769 7 1 0 -1.209572 2.085474 -0.030751 8 1 0 -2.248246 -1.961377 0.127049 9 6 0 1.524343 0.004928 -0.277469 10 1 0 1.920106 0.156260 -1.267308 11 6 0 1.712686 -1.145559 0.331114 12 1 0 1.320935 -1.337121 1.312248 13 6 0 0.721263 1.150874 0.285999 14 1 0 0.676975 1.085333 1.367305 15 1 0 2.260591 -1.946653 -0.127464 16 1 0 1.197856 2.093085 0.031838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508205 2.199699 0.000000 4 H 2.142397 3.057632 1.084300 0.000000 5 C 1.316510 2.072938 2.502640 2.669408 0.000000 6 H 2.091375 3.041060 2.757958 2.507530 1.073729 7 H 2.135707 2.441245 1.085389 1.752249 3.293913 8 H 2.092268 2.417061 3.484100 3.733203 1.073167 9 C 3.098371 3.778027 2.525659 2.687978 3.433414 10 H 3.778109 4.601761 2.993219 2.765777 3.968472 11 C 3.432253 3.967417 3.405006 3.686471 3.482452 12 H 3.307424 3.564119 3.594851 4.129242 3.449354 13 C 2.524881 2.992597 1.558550 2.171240 3.405767 14 H 2.686597 2.764441 2.170780 3.054766 3.686892 15 H 4.273040 4.878459 4.304410 4.402198 4.049688 16 H 3.444890 3.879318 2.169804 2.554265 4.373464 6 7 8 9 10 6 H 0.000000 7 H 3.664229 0.000000 8 H 1.824216 4.180999 0.000000 9 C 3.308138 3.444392 4.273455 0.000000 10 H 3.564794 3.878894 4.878911 1.076713 0.000000 11 C 3.448828 4.371511 4.049220 1.315091 2.071885 12 H 3.718336 4.463325 3.812276 2.090376 3.040280 13 C 3.595125 2.168394 4.304574 1.508518 2.199828 14 H 4.129228 2.552234 4.401999 2.142566 3.057734 15 H 3.812284 5.320661 4.516038 2.091227 2.416075 16 H 4.464838 2.408253 5.321968 2.136040 2.441457 11 12 13 14 15 11 C 0.000000 12 H 1.073680 0.000000 13 C 2.501711 2.757338 0.000000 14 H 2.668945 2.507190 1.084195 0.000000 15 H 1.073427 1.824076 3.483555 3.732977 0.000000 16 H 3.292937 3.663457 1.086048 1.752243 4.180224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9307831 2.8002138 2.0215102 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 222.7401823956 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) = -231.689749152 A.U. after 9 cycles Convg = 0.4424D-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 -0.000593945 -0.000741535 -0.000614830 2 1 0.000054571 0.000017124 0.000063000 3 6 -0.000514152 -0.000485801 -0.000635907 4 1 0.000101887 -0.000057798 0.000069207 5 6 -0.001399838 0.001451000 0.000244486 6 1 -0.000270366 0.000020573 -0.000045992 7 1 0.000066757 -0.000062649 -0.000091261 8 1 -0.000422053 -0.000111245 0.000106372 9 6 0.000055824 0.000954242 -0.000306259 10 1 -0.000055702 0.000039598 -0.000009323 11 6 0.001982478 -0.000291640 0.000580808 12 1 0.000182653 0.000002883 0.000060144 13 6 0.000992085 -0.000210950 0.000482341 14 1 -0.000084162 -0.000104475 0.000022636 15 1 0.000296086 -0.000011987 -0.000041085 16 1 -0.000392124 -0.000407341 0.000115663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982478 RMS 0.000534913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000084162 Magnitude of corrector gradient = 0.0030593534 Magnitude of analytic gradient = 0.0037059870 Magnitude of difference = 0.0027666505 Angle between gradients (degrees)= 47.0872 Pt 28 Step number 30 out of a maximum of 50 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 -1.524570 -0.004617 0.277218 2 1 0 -1.920799 0.144014 1.267303 3 6 0 -0.730181 1.146126 -0.286319 4 1 0 -0.684268 1.081397 -1.367430 5 6 0 -1.704983 -1.156403 -0.331264 6 1 0 -1.312592 -1.345318 -1.312672 7 1 0 -1.209965 2.085280 -0.030886 8 1 0 -2.249332 -1.960849 0.126996 9 6 0 1.523830 0.005501 -0.277699 10 1 0 1.918739 0.156559 -1.267854 11 6 0 1.713199 -1.145937 0.331560 12 1 0 1.321878 -1.337232 1.312993 13 6 0 0.722664 1.150819 0.286470 14 1 0 0.677596 1.085464 1.367670 15 1 0 2.262125 -1.946665 -0.127178 16 1 0 1.195254 2.092859 0.030603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076734 0.000000 3 C 1.507593 2.198986 0.000000 4 H 2.142522 3.057697 1.084020 0.000000 5 C 1.315070 2.071974 2.500779 2.668941 0.000000 6 H 2.090494 3.040443 2.756791 2.507336 1.073695 7 H 2.135784 2.441125 1.085103 1.752280 3.292989 8 H 2.091576 2.416336 3.483093 3.733362 1.073988 9 C 3.098512 3.777788 2.526195 2.687147 3.431927 10 H 3.777513 4.601003 2.993231 2.764215 3.966413 11 C 3.433470 3.968064 3.406675 3.687198 3.481870 12 H 3.309224 3.565268 3.596639 4.130261 3.449372 13 C 2.526891 2.993925 1.561688 2.172478 3.405633 14 H 2.688289 2.765513 2.172832 3.055399 3.686330 15 H 4.274827 4.879791 4.306341 4.403250 4.050199 16 H 3.443496 3.877784 2.168881 2.551500 4.370358 6 7 8 9 10 6 H 0.000000 7 H 3.663674 0.000000 8 H 1.824555 4.180474 0.000000 9 C 3.307744 3.443839 4.273998 0.000000 10 H 3.563586 3.877995 4.878712 1.076652 0.000000 11 C 3.449444 4.372301 4.050627 1.316384 2.072889 12 H 3.719491 4.464284 3.814319 2.091415 3.041122 13 C 3.595861 2.170020 4.305887 1.507284 2.198880 14 H 4.129623 2.553132 4.402977 2.142351 3.057661 15 H 3.813871 5.321772 4.518633 2.092531 2.417148 16 H 4.462594 2.406017 5.320433 2.135433 2.441041 11 12 13 14 15 11 C 0.000000 12 H 1.073749 0.000000 13 C 2.501655 2.757390 0.000000 14 H 2.669298 2.507498 1.084111 0.000000 15 H 1.073743 1.824709 3.483597 3.733511 0.000000 16 H 3.293728 3.664162 1.084550 1.752302 4.181012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9314911 2.7994568 2.0212955 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 222.7288645815 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) = -231.689749068 A.U. after 9 cycles Convg = 0.4019D-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 -0.000217068 0.000804971 0.000420759 2 1 0.000001911 0.000017979 -0.000028554 3 6 0.000857985 -0.000432571 -0.000052600 4 1 0.000003548 -0.000095191 -0.000101290 5 6 -0.002425920 -0.000621336 -0.000479522 6 1 -0.000166132 0.000004751 -0.000030667 7 1 -0.000060999 0.000051170 -0.000067223 8 1 0.000045305 0.000237804 -0.000090502 9 6 0.000736415 -0.000775377 0.000438521 10 1 -0.000008777 0.000006435 -0.000029303 11 6 0.001870795 0.001021702 -0.000274544 12 1 0.000248064 0.000020212 0.000011426 13 6 -0.001270262 -0.000676972 0.000186082 14 1 -0.000011812 -0.000055716 0.000021505 15 1 0.000070497 0.000145295 0.000031703 16 1 0.000326451 0.000346844 0.000044209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425920 RMS 0.000591785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000075085 Magnitude of corrector gradient = 0.0030067501 Magnitude of analytic gradient = 0.0041000036 Magnitude of difference = 0.0026083573 Angle between gradients (degrees)= 39.4183 Pt 28 Step number 31 out of a maximum of 50 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 -1.523891 -0.004338 0.277824 2 1 0 -1.920623 0.144211 1.267612 3 6 0 -0.728723 1.146524 -0.285888 4 1 0 -0.684414 1.081429 -1.367288 5 6 0 -1.705977 -1.156836 -0.331718 6 1 0 -1.312368 -1.345582 -1.312722 7 1 0 -1.209789 2.085489 -0.030762 8 1 0 -2.248128 -1.961396 0.127045 9 6 0 1.524327 0.004952 -0.277488 10 1 0 1.920001 0.156286 -1.267365 11 6 0 1.712699 -1.145596 0.331158 12 1 0 1.320850 -1.337136 1.312272 13 6 0 0.721410 1.150874 0.286029 14 1 0 0.677112 1.085413 1.367328 15 1 0 2.260485 -1.946720 -0.127436 16 1 0 1.197580 2.093054 0.031620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076636 0.000000 3 C 1.508160 2.199687 0.000000 4 H 2.142429 3.057661 1.084262 0.000000 5 C 1.316415 2.072837 2.502517 2.669424 0.000000 6 H 2.091294 3.040984 2.757829 2.507525 1.073742 7 H 2.135711 2.441234 1.085435 1.752272 3.293850 8 H 2.092207 2.416968 3.484002 3.733231 1.073177 9 C 3.098401 3.778148 2.525765 2.687936 3.433300 10 H 3.778068 4.601810 2.993260 2.765656 3.968304 11 C 3.432321 3.967566 3.405158 3.686530 3.482366 12 H 3.307414 3.564202 3.594918 4.129235 3.449187 13 C 2.525065 2.992860 1.558843 2.171317 3.405780 14 H 2.686818 2.764785 2.170998 3.054815 3.686943 15 H 4.273006 4.878506 4.304489 4.402198 4.049502 16 H 3.444716 3.879285 2.169648 2.553865 4.373149 6 7 8 9 10 6 H 0.000000 7 H 3.664176 0.000000 8 H 1.824226 4.180948 0.000000 9 C 3.307943 3.444546 4.273358 0.000000 10 H 3.564530 3.878995 4.878755 1.076716 0.000000 11 C 3.448676 4.371708 4.049116 1.315179 2.071991 12 H 3.718132 4.463434 3.812095 2.090440 3.040365 13 C 3.595072 2.168730 4.304608 1.508431 2.199741 14 H 4.129217 2.552491 4.402088 2.142565 3.057721 15 H 3.812027 5.320795 4.515813 2.091284 2.416196 16 H 4.464449 2.408189 5.321707 2.135996 2.441378 11 12 13 14 15 11 C 0.000000 12 H 1.073694 0.000000 13 C 2.501693 2.757299 0.000000 14 H 2.668987 2.507224 1.084184 0.000000 15 H 1.073395 1.824079 3.483503 3.732990 0.000000 16 H 3.293012 3.663532 1.085894 1.752240 4.180292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9307420 2.8001921 2.0214922 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 222.7387777357 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) = -231.689749473 A.U. after 9 cycles Convg = 0.3706D-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 -0.000591730 -0.000645542 -0.000555289 2 1 0.000060822 0.000023311 0.000061496 3 6 -0.000419726 -0.000465375 -0.000561438 4 1 0.000089076 -0.000066873 0.000045090 5 6 -0.001418610 0.001330533 0.000174744 6 1 -0.000273753 0.000017941 -0.000037903 7 1 0.000098350 -0.000087881 -0.000093669 8 1 -0.000417048 -0.000107336 0.000103428 9 6 0.000098468 0.000846783 -0.000260215 10 1 -0.000050558 0.000030702 -0.000004713 11 6 0.001932640 -0.000183803 0.000533759 12 1 0.000196810 0.000008394 0.000055105 13 6 0.000779014 -0.000244395 0.000454933 14 1 -0.000079905 -0.000100397 0.000023679 15 1 0.000309600 -0.000026279 -0.000050523 16 1 -0.000313451 -0.000329781 0.000111515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932640 RMS 0.000500430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061617 Magnitude of corrector gradient = 0.0030306903 Magnitude of analytic gradient = 0.0034670834 Magnitude of difference = 0.0023848574 Angle between gradients (degrees)= 42.4027 Pt 28 Step number 32 out of a maximum of 50 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 -1.524530 -0.004603 0.277258 2 1 0 -1.920729 0.144020 1.267349 3 6 0 -0.730057 1.146146 -0.286264 4 1 0 -0.684376 1.081454 -1.367417 5 6 0 -1.705004 -1.156439 -0.331310 6 1 0 -1.312499 -1.345343 -1.312669 7 1 0 -1.209776 2.085271 -0.030735 8 1 0 -2.249234 -1.960927 0.126963 9 6 0 1.523864 0.005468 -0.277676 10 1 0 1.918936 0.156512 -1.267767 11 6 0 1.713098 -1.145914 0.331530 12 1 0 1.321684 -1.337214 1.312917 13 6 0 0.722545 1.150836 0.286408 14 1 0 0.677550 1.085508 1.367620 15 1 0 2.262012 -1.946700 -0.127167 16 1 0 1.195526 2.092891 0.030668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076728 0.000000 3 C 1.507637 2.199016 0.000000 4 H 2.142507 3.057670 1.084050 0.000000 5 C 1.315163 2.072063 2.500890 2.668964 0.000000 6 H 2.090552 3.040500 2.756858 2.507365 1.073690 7 H 2.135768 2.441092 1.085072 1.752259 3.293066 8 H 2.091647 2.416443 3.483182 3.733368 1.073965 9 C 3.098509 3.777767 2.526139 2.687304 3.431981 10 H 3.777634 4.601086 2.993307 2.764540 3.966577 11 C 3.433333 3.967920 3.406496 3.687204 3.481794 12 H 3.308984 3.565021 3.596400 4.130184 3.449203 13 C 2.526751 2.993797 1.561418 2.172413 3.405596 14 H 2.688194 2.765413 2.172640 3.055371 3.686361 15 H 4.274716 4.879663 4.306215 4.403310 4.050111 16 H 3.443689 3.877954 2.169018 2.551799 4.370612 6 7 8 9 10 6 H 0.000000 7 H 3.663744 0.000000 8 H 1.824543 4.180557 0.000000 9 C 3.307696 3.443740 4.273957 0.000000 10 H 3.563671 3.878040 4.878776 1.076650 0.000000 11 C 3.449261 4.372069 4.050453 1.316291 2.072784 12 H 3.719232 4.463977 3.814048 2.091329 3.041028 13 C 3.595742 2.169703 4.305805 1.507372 2.198974 14 H 4.129562 2.552826 4.402960 2.142367 3.057669 15 H 3.813682 5.321597 4.518420 2.092481 2.417058 16 H 4.462757 2.406097 5.320628 2.135467 2.441070 11 12 13 14 15 11 C 0.000000 12 H 1.073741 0.000000 13 C 2.501658 2.757368 0.000000 14 H 2.669286 2.507485 1.084118 0.000000 15 H 1.073763 1.824700 3.483638 3.733523 0.000000 16 H 3.293669 3.664109 1.084704 1.752301 4.180981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9314251 2.7996079 2.0213505 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 222.7308366222 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) = -231.689749390 A.U. after 9 cycles Convg = 0.3362D-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 -0.000224666 0.000707400 0.000360704 2 1 -0.000001832 0.000014406 -0.000025845 3 6 0.000765598 -0.000441926 -0.000112544 4 1 0.000016050 -0.000090135 -0.000080987 5 6 -0.002378283 -0.000503384 -0.000417154 6 1 -0.000171963 0.000007299 -0.000037200 7 1 -0.000085051 0.000069574 -0.000068561 8 1 0.000027271 0.000231847 -0.000085514 9 6 0.000693106 -0.000663364 0.000388561 10 1 -0.000014154 0.000015603 -0.000032905 11 6 0.001896097 0.000907157 -0.000221619 12 1 0.000242584 0.000015508 0.000016337 13 6 -0.001065465 -0.000634875 0.000204504 14 1 -0.000017417 -0.000062634 0.000021572 15 1 0.000068874 0.000158054 0.000039099 16 1 0.000249252 0.000269471 0.000051554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378283 RMS 0.000559709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054286 Magnitude of corrector gradient = 0.0029834764 Magnitude of analytic gradient = 0.0038777760 Magnitude of difference = 0.0022308668 Angle between gradients (degrees)= 34.9674 Pt 28 Step number 33 out of a maximum of 50 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 -1.523938 -0.004357 0.277783 2 1 0 -1.920748 0.144184 1.267549 3 6 0 -0.728843 1.146518 -0.285905 4 1 0 -0.684397 1.081484 -1.367275 5 6 0 -1.705871 -1.156810 -0.331686 6 1 0 -1.312231 -1.345553 -1.312683 7 1 0 -1.209932 2.085497 -0.030757 8 1 0 -2.248064 -1.961405 0.127038 9 6 0 1.524303 0.004981 -0.277507 10 1 0 1.919908 0.156308 -1.267413 11 6 0 1.712705 -1.145633 0.331197 12 1 0 1.320790 -1.337153 1.312297 13 6 0 0.721526 1.150874 0.286051 14 1 0 0.677223 1.085480 1.367346 15 1 0 2.260432 -1.946775 -0.127408 16 1 0 1.197324 2.093026 0.031428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076642 0.000000 3 C 1.508122 2.199665 0.000000 4 H 2.142451 3.057677 1.084235 0.000000 5 C 1.316321 2.072754 2.502398 2.669423 0.000000 6 H 2.091222 3.040922 2.757722 2.507522 1.073747 7 H 2.135716 2.441219 1.085462 1.752286 3.293792 8 H 2.092157 2.416900 3.483925 3.733256 1.073207 9 C 3.098420 3.778220 2.525835 2.687901 3.433179 10 H 3.778032 4.601828 2.993286 2.765562 3.968141 11 C 3.432379 3.967664 3.405279 3.686591 3.482270 12 H 3.307423 3.564258 3.594978 4.129248 3.449041 13 C 2.525220 2.993054 1.559077 2.171387 3.405769 14 H 2.687006 2.765040 2.171172 3.054861 3.686965 15 H 4.273011 4.878552 4.304572 4.402231 4.049362 16 H 3.444557 3.879220 2.169492 2.553519 4.372851 6 7 8 9 10 6 H 0.000000 7 H 3.664137 0.000000 8 H 1.824240 4.180913 0.000000 9 C 3.307787 3.444629 4.273299 0.000000 10 H 3.564318 3.879045 4.878647 1.076717 0.000000 11 C 3.448557 4.371843 4.049056 1.315267 2.072085 12 H 3.717982 4.463505 3.811988 2.090507 3.040440 13 C 3.595033 2.168966 4.304652 1.508350 2.199667 14 H 4.129213 2.552661 4.402178 2.142560 3.057709 15 H 3.811858 5.320900 4.515694 2.091355 2.416304 16 H 4.464115 2.408070 5.321489 2.135951 2.441309 11 12 13 14 15 11 C 0.000000 12 H 1.073702 0.000000 13 C 2.501683 2.757277 0.000000 14 H 2.669025 2.507261 1.084177 0.000000 15 H 1.073383 1.824093 3.483476 3.733016 0.000000 16 H 3.293082 3.663604 1.085756 1.752236 4.180360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9307167 2.8001930 2.0214882 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 222.7379962474 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) = -231.689749627 A.U. after 9 cycles Convg = 0.3100D-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 -0.000579373 -0.000547866 -0.000493035 2 1 0.000063016 0.000026941 0.000058050 3 6 -0.000342067 -0.000451631 -0.000505000 4 1 0.000080033 -0.000073320 0.000027746 5 6 -0.001457035 0.001203568 0.000116556 6 1 -0.000272907 0.000015977 -0.000033968 7 1 0.000116744 -0.000103293 -0.000095072 8 1 -0.000401552 -0.000094053 0.000095787 9 6 0.000140262 0.000735639 -0.000211721 10 1 -0.000045914 0.000024077 -0.000002205 11 6 0.001898046 -0.000082305 0.000480490 12 1 0.000206987 0.000012468 0.000052169 13 6 0.000600288 -0.000278371 0.000433599 14 1 -0.000076089 -0.000096525 0.000023702 15 1 0.000313346 -0.000030869 -0.000054667 16 1 -0.000243785 -0.000260437 0.000107570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898046 RMS 0.000472712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044336 Magnitude of corrector gradient = 0.0030081888 Magnitude of analytic gradient = 0.0032750436 Magnitude of difference = 0.0020280632 Angle between gradients (degrees)= 37.3569 Pt 28 Step number 34 out of a maximum of 50 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 -1.524490 -0.004589 0.277296 2 1 0 -1.920696 0.144025 1.267379 3 6 0 -0.729957 1.146170 -0.286219 4 1 0 -0.684452 1.081504 -1.367404 5 6 0 -1.705029 -1.156474 -0.331351 6 1 0 -1.312405 -1.345364 -1.312664 7 1 0 -1.209655 2.085270 -0.030623 8 1 0 -2.249118 -1.960997 0.126941 9 6 0 1.523900 0.005434 -0.277655 10 1 0 1.919105 0.156474 -1.267693 11 6 0 1.713008 -1.145893 0.331501 12 1 0 1.321504 -1.337199 1.312845 13 6 0 0.722454 1.150850 0.286358 14 1 0 0.677517 1.085545 1.367580 15 1 0 2.261879 -1.946733 -0.127164 16 1 0 1.195768 2.092920 0.030728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076721 0.000000 3 C 1.507673 2.199050 0.000000 4 H 2.142499 3.057654 1.084072 0.000000 5 C 1.315251 2.072136 2.500994 2.668994 0.000000 6 H 2.090606 3.040546 2.756914 2.507391 1.073689 7 H 2.135754 2.441069 1.085057 1.752247 3.293135 8 H 2.091704 2.416522 3.483251 3.733371 1.073928 9 C 3.098508 3.777774 2.526108 2.687433 3.432039 10 H 3.777734 4.601175 2.993379 2.764802 3.966726 11 C 3.433206 3.967815 3.406348 3.687192 3.481732 12 H 3.308760 3.564821 3.596195 4.130099 3.449049 13 C 2.526633 2.993716 1.561206 2.172354 3.405581 14 H 2.688111 2.765359 2.172489 3.055342 3.686399 15 H 4.274587 4.879544 4.306092 4.403325 4.050007 16 H 3.443855 3.878124 2.169149 2.552050 4.370845 6 7 8 9 10 6 H 0.000000 7 H 3.663801 0.000000 8 H 1.824527 4.180620 0.000000 9 C 3.307646 3.443699 4.273899 0.000000 10 H 3.563733 3.878110 4.878808 1.076650 0.000000 11 C 3.449086 4.371899 4.050269 1.316201 2.072693 12 H 3.718984 4.463739 3.813769 2.091248 3.040948 13 C 3.595637 2.169484 4.305722 1.507450 2.199053 14 H 4.129505 2.552614 4.402930 2.142382 3.057675 15 H 3.813470 5.321458 4.518170 2.092419 2.416977 16 H 4.462895 2.406217 5.320784 2.135502 2.441094 11 12 13 14 15 11 C 0.000000 12 H 1.073737 0.000000 13 C 2.501652 2.757340 0.000000 14 H 2.669272 2.507469 1.084124 0.000000 15 H 1.073768 1.824682 3.483655 3.733520 0.000000 16 H 3.293617 3.664062 1.084836 1.752302 4.180947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9313549 2.7997333 2.0213932 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 222.7322836887 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) = -231.689749527 A.U. after 9 cycles Convg = 0.2820D-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 -0.000240052 0.000611535 0.000300380 2 1 -0.000002338 0.000012677 -0.000021789 3 6 0.000689969 -0.000446423 -0.000157492 4 1 0.000024848 -0.000086853 -0.000066481 5 6 -0.002321200 -0.000383555 -0.000365073 6 1 -0.000179373 0.000009226 -0.000040454 7 1 -0.000097341 0.000079007 -0.000070279 8 1 0.000003289 0.000218579 -0.000077115 9 6 0.000651593 -0.000552143 0.000338269 10 1 -0.000018757 0.000022243 -0.000034548 11 6 0.001912602 0.000802302 -0.000166229 12 1 0.000238976 0.000012198 0.000019522 13 6 -0.000897041 -0.000595033 0.000219053 14 1 -0.000022112 -0.000068527 0.000022235 15 1 0.000073677 0.000162205 0.000041992 16 1 0.000183258 0.000202560 0.000058009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321200 RMS 0.000531677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038741 Magnitude of corrector gradient = 0.0029672206 Magnitude of analytic gradient = 0.0036835656 Magnitude of difference = 0.0018861837 Angle between gradients (degrees)= 30.6019 Pt 28 Step number 35 out of a maximum of 50 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 -1.523979 -0.004375 0.277747 2 1 0 -1.920829 0.144162 1.267503 3 6 0 -0.728939 1.146509 -0.285916 4 1 0 -0.684395 1.081530 -1.367266 5 6 0 -1.705769 -1.156787 -0.331656 6 1 0 -1.312124 -1.345532 -1.312651 7 1 0 -1.210018 2.085499 -0.030740 8 1 0 -2.248033 -1.961408 0.127029 9 6 0 1.524274 0.005011 -0.277525 10 1 0 1.919830 0.156327 -1.267452 11 6 0 1.712704 -1.145667 0.331230 12 1 0 1.320746 -1.337169 1.312321 13 6 0 0.721615 1.150876 0.286066 14 1 0 0.677309 1.085536 1.367360 15 1 0 2.260411 -1.946819 -0.127382 16 1 0 1.197105 2.093004 0.031267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076648 0.000000 3 C 1.508091 2.199639 0.000000 4 H 2.142466 3.057685 1.084216 0.000000 5 C 1.316235 2.072687 2.502291 2.669411 0.000000 6 H 2.091160 3.040873 2.757636 2.507519 1.073747 7 H 2.135722 2.441204 1.085474 1.752295 3.293743 8 H 2.092116 2.416851 3.483865 3.733276 1.073246 9 C 3.098430 3.778256 2.525878 2.687871 3.433058 10 H 3.778000 4.601826 2.993301 2.765493 3.967991 11 C 3.432423 3.967724 3.405373 3.686649 3.482169 12 H 3.307438 3.564290 3.595028 4.129272 3.448912 13 C 2.525345 2.993193 1.559260 2.171447 3.405743 14 H 2.687161 2.765227 2.171307 3.054904 3.686968 15 H 4.273036 4.878594 4.304652 4.402283 4.049255 16 H 3.444423 3.879146 2.169356 2.553237 4.372589 6 7 8 9 10 6 H 0.000000 7 H 3.664109 0.000000 8 H 1.824256 4.180888 0.000000 9 C 3.307659 3.444661 4.273263 0.000000 10 H 3.564148 3.879060 4.878572 1.076715 0.000000 11 C 3.448460 4.371929 4.049021 1.315351 2.072166 12 H 3.717869 4.463545 3.811926 2.090570 3.040504 13 C 3.595003 2.169123 4.304697 1.508279 2.199606 14 H 4.129212 2.552766 4.402263 2.142552 3.057698 15 H 3.811747 5.320978 4.515641 2.091430 2.416398 16 H 4.463841 2.407933 5.321316 2.135909 2.441253 11 12 13 14 15 11 C 0.000000 12 H 1.073706 0.000000 13 C 2.501681 2.757268 0.000000 14 H 2.669059 2.507298 1.084171 0.000000 15 H 1.073384 1.824113 3.483468 3.733047 0.000000 16 H 3.293146 3.663670 1.085642 1.752234 4.180425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9306958 2.8002135 2.0214949 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 222.7376496685 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) = -231.689749628 A.U. after 9 cycles Convg = 0.2608D-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 -0.000562033 -0.000456579 -0.000433847 2 1 0.000062652 0.000028824 0.000053778 3 6 -0.000278791 -0.000442669 -0.000463311 4 1 0.000073846 -0.000077720 0.000015639 5 6 -0.001504025 0.001082523 0.000069264 6 1 -0.000269695 0.000014515 -0.000032643 7 1 0.000125259 -0.000111048 -0.000095700 8 1 -0.000381167 -0.000076512 0.000086084 9 6 0.000179493 0.000628282 -0.000164139 10 1 -0.000041986 0.000019406 -0.000001346 11 6 0.001874705 0.000010003 0.000426387 12 1 0.000214067 0.000015256 0.000050741 13 6 0.000455720 -0.000309644 0.000417440 14 1 -0.000072947 -0.000093124 0.000022950 15 1 0.000310836 -0.000029214 -0.000055295 16 1 -0.000185934 -0.000202300 0.000104000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874705 RMS 0.000452057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031653 Magnitude of corrector gradient = 0.0029914122 Magnitude of analytic gradient = 0.0031319412 Magnitude of difference = 0.0017095966 Angle between gradients (degrees)= 32.3201 Pt 28 Step number 36 out of a maximum of 50 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 -1.524451 -0.004575 0.277331 2 1 0 -1.920685 0.144029 1.267397 3 6 0 -0.729878 1.146194 -0.286184 4 1 0 -0.684503 1.081546 -1.367390 5 6 0 -1.705051 -1.156507 -0.331384 6 1 0 -1.312314 -1.345382 -1.312658 7 1 0 -1.209586 2.085275 -0.030542 8 1 0 -2.248996 -1.961059 0.126927 9 6 0 1.523934 0.005401 -0.277635 10 1 0 1.919246 0.156443 -1.267633 11 6 0 1.712926 -1.145874 0.331473 12 1 0 1.321340 -1.337189 1.312781 13 6 0 0.722385 1.150862 0.286319 14 1 0 0.677494 1.085576 1.367548 15 1 0 2.261739 -1.946762 -0.127167 16 1 0 1.195971 2.092944 0.030777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076715 0.000000 3 C 1.507702 2.199084 0.000000 4 H 2.142494 3.057645 1.084088 0.000000 5 C 1.315332 2.072196 2.501087 2.669028 0.000000 6 H 2.090653 3.040583 2.756961 2.507414 1.073692 7 H 2.135743 2.441054 1.085055 1.752240 3.293196 8 H 2.091750 2.416579 3.483304 3.733373 1.073886 9 C 3.098506 3.777797 2.526095 2.687536 3.432093 10 H 3.777816 4.601261 2.993445 2.765010 3.966853 11 C 3.433091 3.967737 3.406226 3.687168 3.481675 12 H 3.308557 3.564659 3.596023 4.130013 3.448908 13 C 2.526537 2.993668 1.561042 2.172302 3.405577 14 H 2.688041 2.765335 2.172372 3.055314 3.686438 15 H 4.274453 4.879435 4.305977 4.403311 4.049892 16 H 3.443991 3.878279 2.169261 2.552250 4.371043 6 7 8 9 10 6 H 0.000000 7 H 3.663848 0.000000 8 H 1.824511 4.180668 0.000000 9 C 3.307596 3.443699 4.273832 0.000000 10 H 3.563774 3.878192 4.878817 1.076652 0.000000 11 C 3.448921 4.371779 4.050086 1.316118 2.072616 12 H 3.718754 4.463559 3.813498 2.091176 3.040882 13 C 3.595548 2.169341 4.305644 1.507517 2.199116 14 H 4.129455 2.552474 4.402893 2.142397 3.057680 15 H 3.813253 5.321348 4.517909 2.092352 2.416906 16 H 4.463003 2.406350 5.320901 2.135536 2.441112 11 12 13 14 15 11 C 0.000000 12 H 1.073735 0.000000 13 C 2.501641 2.757312 0.000000 14 H 2.669258 2.507454 1.084127 0.000000 15 H 1.073763 1.824659 3.483656 3.733507 0.000000 16 H 3.293570 3.664023 1.084944 1.752303 4.180913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9312841 2.7998409 2.0214281 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 222.7333873039 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) = -231.689749505 A.U. after 9 cycles Convg = 0.2387D-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 -0.000258876 0.000523672 0.000244172 2 1 -0.000000921 0.000012089 -0.000017307 3 6 0.000628848 -0.000448359 -0.000190625 4 1 0.000030900 -0.000084790 -0.000056341 5 6 -0.002262986 -0.000271138 -0.000322499 6 1 -0.000187064 0.000010676 -0.000041615 7 1 -0.000101415 0.000082171 -0.000072050 8 1 -0.000022281 0.000202085 -0.000067385 9 6 0.000613227 -0.000446968 0.000290269 10 1 -0.000022517 0.000026832 -0.000034756 11 6 0.001923247 0.000708814 -0.000112177 12 1 0.000236649 0.000010037 0.000021363 13 6 -0.000762673 -0.000560114 0.000230187 14 1 -0.000025818 -0.000073322 0.000023422 15 1 0.000082052 0.000160708 0.000041905 16 1 0.000129628 0.000147608 0.000063437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262986 RMS 0.000508549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027514 Magnitude of corrector gradient = 0.0029563673 Magnitude of analytic gradient = 0.0035233341 Magnitude of difference = 0.0015829958 Angle between gradients (degrees)= 26.4731 Pt 28 Step number 37 out of a maximum of 50 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 -1.524013 -0.004391 0.277715 2 1 0 -1.920881 0.144144 1.267470 3 6 0 -0.729015 1.146499 -0.285924 4 1 0 -0.684402 1.081567 -1.367261 5 6 0 -1.705672 -1.156768 -0.331629 6 1 0 -1.312036 -1.345517 -1.312625 7 1 0 -1.210066 2.085498 -0.030716 8 1 0 -2.248019 -1.961409 0.127020 9 6 0 1.524244 0.005040 -0.277543 10 1 0 1.919765 0.156342 -1.267482 11 6 0 1.712697 -1.145699 0.331258 12 1 0 1.320710 -1.337184 1.312343 13 6 0 0.721684 1.150881 0.286076 14 1 0 0.677378 1.085584 1.367369 15 1 0 2.260410 -1.946855 -0.127358 16 1 0 1.196926 2.092988 0.031136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076653 0.000000 3 C 1.508065 2.199612 0.000000 4 H 2.142475 3.057687 1.084203 0.000000 5 C 1.316159 2.072633 2.502197 2.669395 0.000000 6 H 2.091108 3.040834 2.757566 2.507518 1.073745 7 H 2.135727 2.441188 1.085476 1.752299 3.293701 8 H 2.092083 2.416816 3.483818 3.733293 1.073287 9 C 3.098430 3.778267 2.525901 2.687845 3.432940 10 H 3.777973 4.601814 2.993310 2.765444 3.967855 11 C 3.432455 3.967755 3.405444 3.686701 3.482067 12 H 3.307452 3.564303 3.595068 4.129298 3.448794 13 C 2.525446 2.993293 1.559401 2.171498 3.405710 14 H 2.687287 2.765364 2.171412 3.054940 3.686959 15 H 4.273068 4.878629 4.304724 4.402343 4.049169 16 H 3.444316 3.879077 2.169244 2.553014 4.372367 6 7 8 9 10 6 H 0.000000 7 H 3.664089 0.000000 8 H 1.824271 4.180871 0.000000 9 C 3.307549 3.444659 4.273238 0.000000 10 H 3.564008 3.879055 4.878517 1.076712 0.000000 11 C 3.448375 4.371979 4.048996 1.315429 2.072235 12 H 3.717778 4.463562 3.811886 2.090628 3.040557 13 C 3.594977 2.169222 4.304739 1.508218 2.199556 14 H 4.129211 2.552825 4.402338 2.142543 3.057688 15 H 3.811671 5.321035 4.515623 2.091505 2.416477 16 H 4.463620 2.407798 5.321182 2.135872 2.441209 11 12 13 14 15 11 C 0.000000 12 H 1.073708 0.000000 13 C 2.501685 2.757267 0.000000 14 H 2.669089 2.507331 1.084168 0.000000 15 H 1.073392 1.824137 3.483472 3.733080 0.000000 16 H 3.293204 3.663727 1.085549 1.752232 4.180485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9306735 2.8002492 2.0215091 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 222.7375958300 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) = -231.689749505 A.U. after 9 cycles Convg = 0.2217D-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 -0.000542943 -0.000374927 -0.000380323 2 1 0.000060831 0.000029635 0.000049393 3 6 -0.000227760 -0.000437009 -0.000432892 4 1 0.000069672 -0.000080668 0.000007247 5 6 -0.001552698 0.000973064 0.000031040 6 1 -0.000265395 0.000013419 -0.000032775 7 1 0.000127136 -0.000113504 -0.000095805 8 1 -0.000359414 -0.000057841 0.000075926 9 6 0.000215416 0.000528149 -0.000119139 10 1 -0.000038776 0.000016261 -0.000001659 11 6 0.001859083 0.000092757 0.000374377 12 1 0.000218962 0.000017025 0.000050302 13 6 0.000341256 -0.000336978 0.000405561 14 1 -0.000070500 -0.000090255 0.000021646 15 1 0.000304721 -0.000023875 -0.000053765 16 1 -0.000139589 -0.000155252 0.000100866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859083 RMS 0.000437577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022562 Magnitude of corrector gradient = 0.0029791570 Magnitude of analytic gradient = 0.0030316252 Magnitude of difference = 0.0014329029 Angle between gradients (degrees)= 27.5651 Pt 28 Step number 38 out of a maximum of 50 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 -1.524416 -0.004561 0.277361 2 1 0 -1.920689 0.144033 1.267408 3 6 0 -0.729817 1.146219 -0.286155 4 1 0 -0.684538 1.081583 -1.367378 5 6 0 -1.705067 -1.156536 -0.331411 6 1 0 -1.312229 -1.345397 -1.312651 7 1 0 -1.209550 2.085284 -0.030484 8 1 0 -2.248877 -1.961112 0.126920 9 6 0 1.523966 0.005370 -0.277618 10 1 0 1.919363 0.156418 -1.267583 11 6 0 1.712852 -1.145859 0.331448 12 1 0 1.321193 -1.337182 1.312724 13 6 0 0.722335 1.150873 0.286290 14 1 0 0.677479 1.085602 1.367522 15 1 0 2.261600 -1.946787 -0.127173 16 1 0 1.196137 2.092963 0.030814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076710 0.000000 3 C 1.507725 2.199116 0.000000 4 H 2.142491 3.057640 1.084099 0.000000 5 C 1.315403 2.072244 2.501168 2.669060 0.000000 6 H 2.090694 3.040613 2.757000 2.507433 1.073696 7 H 2.135734 2.441044 1.085059 1.752238 3.293249 8 H 2.091786 2.416621 3.483344 3.733373 1.073844 9 C 3.098504 3.777827 2.526093 2.687620 3.432138 10 H 3.777880 4.601340 2.993503 2.765174 3.966958 11 C 3.432985 3.967676 3.406125 3.687137 3.481618 12 H 3.308375 3.564527 3.595879 4.129931 3.448778 13 C 2.526459 2.993642 1.560917 2.172259 3.405579 14 H 2.687982 2.765330 2.172281 3.055288 3.686473 15 H 4.274319 4.879336 4.305873 4.403279 4.049772 16 H 3.444097 3.878414 2.169353 2.552405 4.371205 6 7 8 9 10 6 H 0.000000 7 H 3.663887 0.000000 8 H 1.824495 4.180705 0.000000 9 C 3.307547 3.443723 4.273763 0.000000 10 H 3.563799 3.878277 4.878811 1.076655 0.000000 11 C 3.448766 4.371694 4.049909 1.316042 2.072552 12 H 3.718545 4.463423 3.813243 2.091112 3.040828 13 C 3.595473 2.169251 4.305572 1.507574 2.199167 14 H 4.129410 2.552384 4.402854 2.142411 3.057685 15 H 3.813041 5.321262 4.517651 2.092285 2.416844 16 H 4.463084 2.406480 5.320986 2.135567 2.441126 11 12 13 14 15 11 C 0.000000 12 H 1.073734 0.000000 13 C 2.501627 2.757284 0.000000 14 H 2.669244 2.507440 1.084129 0.000000 15 H 1.073752 1.824633 3.483645 3.733489 0.000000 16 H 3.293531 3.663991 1.085030 1.752304 4.180880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9312159 2.7999363 2.0214582 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 222.7342757289 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) = -231.689749360 A.U. after 8 cycles Convg = 0.9522D-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 -0.000278506 0.000446172 0.000193953 2 1 0.000001508 0.000012125 -0.000012947 3 6 0.000580135 -0.000449041 -0.000214882 4 1 0.000035018 -0.000083511 -0.000049261 5 6 -0.002208232 -0.000170311 -0.000287934 6 1 -0.000194333 0.000011766 -0.000041587 7 1 -0.000100322 0.000081383 -0.000073708 8 1 -0.000046992 0.000184856 -0.000057558 9 6 0.000578480 -0.000350021 0.000245689 10 1 -0.000025523 0.000029870 -0.000033981 11 6 0.001930366 0.000626197 -0.000061390 12 1 0.000235114 0.000008739 0.000022278 13 6 -0.000657407 -0.000530713 0.000238379 14 1 -0.000028590 -0.000077137 0.000025029 15 1 0.000092018 0.000155860 0.000040018 16 1 0.000087267 0.000103766 0.000067901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208232 RMS 0.000490172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019565 Magnitude of corrector gradient = 0.0029494386 Magnitude of analytic gradient = 0.0033960127 Magnitude of difference = 0.0013225687 Angle between gradients (degrees)= 22.6851 Pt 28 Step number 39 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29524 NET REACTION COORDINATE UP TO THIS POINT = 8.72144 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 39 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529282 -0.003380 0.276856 2 1 0 -1.915467 0.148200 1.270555 3 6 0 -0.725827 1.140591 -0.290295 4 1 0 -0.675370 1.067539 -1.371008 5 6 0 -1.733240 -1.151609 -0.333640 6 1 0 -1.351382 -1.343726 -1.318954 7 1 0 -1.207730 2.082705 -0.045463 8 1 0 -2.282345 -1.949748 0.128380 9 6 0 1.530098 0.005803 -0.276498 10 1 0 1.914795 0.160293 -1.270427 11 6 0 1.739378 -1.140548 0.333016 12 1 0 1.359065 -1.335306 1.318262 13 6 0 0.719037 1.144747 0.290585 14 1 0 0.669050 1.071348 1.371249 15 1 0 2.293633 -1.935399 -0.128746 16 1 0 1.194445 2.089883 0.045799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508599 2.199167 0.000000 4 H 2.142776 3.059555 1.084353 0.000000 5 C 1.316334 2.072716 2.504185 2.668303 0.000000 6 H 2.091599 3.041314 2.760668 2.504775 1.074043 7 H 2.135190 2.444402 1.086164 1.752438 3.289376 8 H 2.092248 2.416723 3.485432 3.732902 1.073315 9 C 3.109033 3.779625 2.525298 2.681291 3.462981 10 H 3.779225 4.596482 2.982369 2.746300 3.988335 11 C 3.461278 3.987198 3.416043 3.689221 3.536047 12 H 3.346804 3.595223 3.614457 4.140623 3.510680 13 C 2.524544 2.982291 1.557264 2.170535 3.417100 14 H 2.680559 2.746282 2.170531 3.054088 3.690417 15 H 4.302545 4.900608 4.313346 4.401799 4.107556 16 H 3.442938 3.865451 2.168308 2.559050 4.384357 6 7 8 9 10 6 H 0.000000 7 H 3.658257 0.000000 8 H 1.824481 4.176805 0.000000 9 C 3.348263 3.444212 4.303815 0.000000 10 H 3.596156 3.866053 4.901522 1.076919 0.000000 11 C 3.510425 4.383840 4.107425 1.315077 2.072194 12 H 3.781732 4.486757 3.879849 2.090714 3.040882 13 C 3.615211 2.169130 4.313990 1.508839 2.199033 14 H 4.141487 2.559730 4.402554 2.142862 3.059470 15 H 3.879795 5.330258 4.583219 2.091192 2.416378 16 H 4.487032 2.403919 5.330433 2.135398 2.444314 11 12 13 14 15 11 C 0.000000 12 H 1.073908 0.000000 13 C 2.503092 2.759786 0.000000 14 H 2.667586 2.504180 1.084306 0.000000 15 H 1.073411 1.824105 3.484609 3.732263 0.000000 16 H 3.288637 3.657620 1.085917 1.752219 4.176312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9642907 2.7523198 2.0035790 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 222.3909480128 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) = -231.690021134 A.U. after 10 cycles Convg = 0.4709D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000471549 -0.000544380 -0.000493412 2 1 0.000112627 -0.000004599 -0.000018888 3 6 -0.001291428 -0.000333880 -0.000590664 4 1 0.000048663 -0.000063668 0.000076999 5 6 -0.001036346 0.001160908 0.000006657 6 1 -0.000291797 0.000076283 0.000099723 7 1 0.000414005 -0.000422249 -0.000103993 8 1 -0.000344117 -0.000005894 0.000062092 9 6 -0.000198404 0.001000344 -0.000366664 10 1 -0.000047675 -0.000044453 0.000108204 11 6 0.001625508 -0.000309881 0.000652190 12 1 0.000189224 0.000074378 -0.000023849 13 6 0.001306720 -0.000223933 0.000584886 14 1 -0.000058786 -0.000061937 -0.000041567 15 1 0.000282177 0.000002754 -0.000052572 16 1 -0.000238821 -0.000299792 0.000100858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625508 RMS 0.000513677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 50 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 -1.529899 -0.003695 0.276472 2 1 0 -1.914496 0.147488 1.270769 3 6 0 -0.728369 1.139965 -0.290738 4 1 0 -0.676651 1.067661 -1.371169 5 6 0 -1.732119 -1.151118 -0.333549 6 1 0 -1.352296 -1.342539 -1.319311 7 1 0 -1.205818 2.082010 -0.044038 8 1 0 -2.283342 -1.949094 0.127706 9 6 0 1.529431 0.006381 -0.276814 10 1 0 1.914121 0.159882 -1.270588 11 6 0 1.739654 -1.140756 0.333534 12 1 0 1.360278 -1.334508 1.319146 13 6 0 0.721207 1.144673 0.290988 14 1 0 0.669756 1.071329 1.371417 15 1 0 2.295571 -1.935113 -0.128107 16 1 0 1.193576 2.089803 0.045078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076753 0.000000 3 C 1.507361 2.197775 0.000000 4 H 2.142558 3.059218 1.084082 0.000000 5 C 1.315142 2.072070 2.501681 2.667142 0.000000 6 H 2.090591 3.040520 2.758637 2.503647 1.073608 7 H 2.134929 2.444038 1.084559 1.752198 3.288454 8 H 2.091503 2.416256 3.483579 3.732143 1.073950 9 C 3.108975 3.778301 2.526434 2.681553 3.461319 10 H 3.779077 4.595318 2.983860 2.747049 3.986455 11 C 3.462100 3.986326 3.417973 3.690751 3.535296 12 H 3.348336 3.594829 3.616240 4.142136 3.511118 13 C 2.527140 2.983501 1.561953 2.173178 3.417530 14 H 2.681988 2.746265 2.173068 3.055258 3.689876 15 H 4.304449 4.900892 4.315874 4.404084 4.108423 16 H 3.442904 3.864585 2.169985 2.558960 4.382535 6 7 8 9 10 6 H 0.000000 7 H 3.657228 0.000000 8 H 1.824449 4.176165 0.000000 9 C 3.348244 3.441513 4.304040 0.000000 10 H 3.595709 3.864327 4.901194 1.076631 0.000000 11 C 3.511804 4.382304 4.108562 1.316298 2.072511 12 H 3.784122 4.485055 3.882424 2.091336 3.040833 13 C 3.616449 2.168933 4.315712 1.507095 2.198039 14 H 4.141917 2.557884 4.403472 2.142387 3.059309 15 H 3.882917 5.329547 4.586075 2.092482 2.416562 16 H 4.485977 2.401061 5.329960 2.134727 2.444332 11 12 13 14 15 11 C 0.000000 12 H 1.073731 0.000000 13 C 2.502444 2.758960 0.000000 14 H 2.667434 2.503519 1.084137 0.000000 15 H 1.073853 1.824840 3.484156 3.732364 0.000000 16 H 3.289060 3.657450 1.084839 1.752384 4.176641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9657675 2.7513111 2.0034277 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 222.3824958641 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) = -231.690021218 A.U. after 9 cycles Convg = 0.5185D-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 -0.000127828 0.000608124 0.000367350 2 1 -0.000035850 -0.000030071 -0.000013572 3 6 0.001439492 -0.000512802 0.000023403 4 1 -0.000030953 -0.000044725 -0.000055441 5 6 -0.002190054 -0.000464526 -0.000312359 6 1 -0.000082341 0.000008591 -0.000153007 7 1 -0.000389745 0.000368384 -0.000013871 8 1 0.000102108 0.000207276 -0.000071190 9 6 0.000724867 -0.000866221 0.000454594 10 1 -0.000027056 0.000027520 -0.000089006 11 6 0.001677082 0.000914985 -0.000288546 12 1 0.000169755 -0.000007122 0.000076411 13 6 -0.001409124 -0.000589937 -0.000016049 14 1 0.000047295 -0.000045142 0.000018927 15 1 -0.000045142 0.000192376 0.000064814 16 1 0.000177496 0.000233289 0.000007544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190054 RMS 0.000578769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112217 Magnitude of corrector gradient = 0.0025741149 Magnitude of analytic gradient = 0.0040098318 Magnitude of difference = 0.0029609137 Angle between gradients (degrees)= 47.5330 Pt 29 Step number 2 out of a maximum of 50 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 -1.529112 -0.003458 0.277065 2 1 0 -1.915182 0.147474 1.270715 3 6 0 -0.725936 1.140622 -0.289903 4 1 0 -0.676103 1.067847 -1.370614 5 6 0 -1.733193 -1.151332 -0.333996 6 1 0 -1.351463 -1.342697 -1.319296 7 1 0 -1.207727 2.082577 -0.044727 8 1 0 -2.282249 -1.949495 0.127720 9 6 0 1.529813 0.005590 -0.276732 10 1 0 1.914133 0.159494 -1.270736 11 6 0 1.739435 -1.140490 0.333431 12 1 0 1.359210 -1.334659 1.318649 13 6 0 0.719248 1.144677 0.290218 14 1 0 0.670087 1.071689 1.370896 15 1 0 2.293450 -1.935343 -0.128199 16 1 0 1.194266 2.089589 0.044810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076649 0.000000 3 C 1.508463 2.199131 0.000000 4 H 2.142467 3.059252 1.084305 0.000000 5 C 1.316305 2.072466 2.503909 2.667728 0.000000 6 H 2.091288 3.040814 2.760037 2.503890 1.073850 7 H 2.135036 2.444484 1.086054 1.752220 3.289066 8 H 2.092027 2.416289 3.485016 3.732166 1.073177 9 C 3.108665 3.779248 2.525248 2.681610 3.462507 10 H 3.778647 4.595952 2.982384 2.746708 3.987321 11 C 3.461129 3.986675 3.416148 3.689898 3.536202 12 H 3.346550 3.594532 3.614179 4.140854 3.511097 13 C 2.524581 2.982618 1.557278 2.170546 3.416982 14 H 2.681209 2.747330 2.170688 3.054197 3.691102 15 H 4.302139 4.899763 4.313282 4.402385 4.107418 16 H 3.442612 3.865659 2.167891 2.558449 4.383729 6 7 8 9 10 6 H 0.000000 7 H 3.657552 0.000000 8 H 1.824396 4.176354 0.000000 9 C 3.347622 3.444100 4.303226 0.000000 10 H 3.594865 3.866181 4.900320 1.076769 0.000000 11 C 3.510847 4.383711 4.107402 1.315195 2.072156 12 H 3.782403 4.486141 3.880278 2.090602 3.040617 13 C 3.614610 2.169119 4.313848 1.508631 2.198843 14 H 4.141625 2.559701 4.403331 2.142516 3.059080 15 H 3.880121 5.329999 4.582872 2.091034 2.416115 16 H 4.485768 2.403672 5.329843 2.135189 2.444205 11 12 13 14 15 11 C 0.000000 12 H 1.073745 0.000000 13 C 2.502925 2.759407 0.000000 14 H 2.667128 2.503623 1.084256 0.000000 15 H 1.073232 1.824006 3.484208 3.731600 0.000000 16 H 3.288452 3.657232 1.085692 1.751968 4.175909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9649506 2.7524500 2.0038094 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 222.4035490720 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) = -231.690021474 A.U. after 9 cycles Convg = 0.5197D-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 -0.000480100 -0.000586814 -0.000563211 2 1 0.000082115 0.000038341 0.000102805 3 6 -0.001256451 -0.000364752 -0.000581580 4 1 0.000078376 -0.000062628 0.000037590 5 6 -0.001039998 0.001244903 0.000087376 6 1 -0.000256767 0.000016779 -0.000032024 7 1 0.000390689 -0.000351261 -0.000070953 8 1 -0.000386045 -0.000100820 0.000084130 9 6 -0.000128840 0.000798367 -0.000230211 10 1 -0.000009157 -0.000027679 0.000007694 11 6 0.001543261 -0.000056250 0.000480854 12 1 0.000176270 0.000040075 0.000093860 13 6 0.001178611 -0.000248392 0.000603749 14 1 -0.000101907 -0.000057359 -0.000005140 15 1 0.000347598 -0.000109849 -0.000084825 16 1 -0.000137654 -0.000172661 0.000069886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543261 RMS 0.000489771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102699 Magnitude of corrector gradient = 0.0025399287 Magnitude of analytic gradient = 0.0033932332 Magnitude of difference = 0.0028181828 Angle between gradients (degrees)= 54.4450 Pt 29 Step number 3 out of a maximum of 50 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 -1.529793 -0.003733 0.276434 2 1 0 -1.914155 0.147314 1.270914 3 6 0 -0.728344 1.139972 -0.290722 4 1 0 -0.676791 1.067834 -1.371142 5 6 0 -1.732069 -1.151007 -0.333739 6 1 0 -1.352404 -1.342412 -1.319673 7 1 0 -1.205838 2.082006 -0.043837 8 1 0 -2.283176 -1.949011 0.127585 9 6 0 1.529375 0.006221 -0.276716 10 1 0 1.914054 0.159534 -1.270581 11 6 0 1.739471 -1.140662 0.333653 12 1 0 1.360268 -1.334357 1.319426 13 6 0 0.721229 1.144655 0.290963 14 1 0 0.669797 1.071497 1.371361 15 1 0 2.295385 -1.935095 -0.127969 16 1 0 1.194047 2.089774 0.044989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076820 0.000000 3 C 1.507331 2.197778 0.000000 4 H 2.142516 3.059231 1.084053 0.000000 5 C 1.315091 2.072125 2.501579 2.667034 0.000000 6 H 2.090714 3.040722 2.758699 2.503675 1.073707 7 H 2.134906 2.444037 1.084610 1.752191 3.288363 8 H 2.091375 2.416186 3.483432 3.732025 1.073941 9 C 3.108791 3.777958 2.526437 2.681783 3.461134 10 H 3.778888 4.595056 2.983899 2.747290 3.986152 11 C 3.461786 3.985765 3.417784 3.690813 3.535125 12 H 3.348260 3.594377 3.616239 4.142377 3.511285 13 C 2.527074 2.983328 1.561936 2.173237 3.417453 14 H 2.682010 2.746091 2.173018 3.055264 3.689966 15 H 4.304148 4.900361 4.315724 4.404191 4.108227 16 H 3.443202 3.864837 2.170349 2.559262 4.382722 6 7 8 9 10 6 H 0.000000 7 H 3.657304 0.000000 8 H 1.824515 4.176019 0.000000 9 C 3.348316 3.441584 4.303712 0.000000 10 H 3.595553 3.864521 4.900772 1.076685 0.000000 11 C 3.511962 4.382114 4.108233 1.316066 2.072330 12 H 3.784639 4.484966 3.882392 2.091271 3.040810 13 C 3.616574 2.168941 4.315543 1.507113 2.198116 14 H 4.142211 2.557718 4.403464 2.142391 3.059364 15 H 3.883014 5.329422 4.585709 2.092273 2.416288 16 H 4.486269 2.401540 5.330074 2.134744 2.444374 11 12 13 14 15 11 C 0.000000 12 H 1.073807 0.000000 13 C 2.502261 2.758914 0.000000 14 H 2.667336 2.503513 1.084092 0.000000 15 H 1.073900 1.824906 3.484011 3.732308 0.000000 16 H 3.288849 3.657389 1.085039 1.752424 4.176414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9660075 2.7515238 2.0036076 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 222.3877998861 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) = -231.690020967 A.U. after 9 cycles Convg = 0.5023D-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 -0.000113702 0.000666000 0.000425393 2 1 -0.000026225 -0.000043486 -0.000062226 3 6 0.001428730 -0.000435804 0.000049349 4 1 -0.000018950 -0.000049648 -0.000073186 5 6 -0.002190968 -0.000544651 -0.000378121 6 1 -0.000107234 0.000034423 -0.000083656 7 1 -0.000372805 0.000343127 -0.000023900 8 1 0.000096215 0.000192639 -0.000078861 9 6 0.000667447 -0.000608965 0.000294524 10 1 -0.000046112 0.000033906 -0.000054164 11 6 0.001755579 0.000610796 -0.000116456 12 1 0.000179578 0.000003805 0.000021472 13 6 -0.001310496 -0.000479635 -0.000082836 14 1 0.000044490 -0.000058359 0.000050674 15 1 -0.000065423 0.000206130 0.000085991 16 1 0.000079875 0.000129722 0.000026004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190968 RMS 0.000557267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104493 Magnitude of corrector gradient = 0.0025679182 Magnitude of analytic gradient = 0.0038608584 Magnitude of difference = 0.0027719876 Angle between gradients (degrees)= 45.8298 Pt 29 Step number 4 out of a maximum of 50 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 -1.528970 -0.003499 0.277114 2 1 0 -1.914925 0.147231 1.270829 3 6 0 -0.725984 1.140649 -0.289822 4 1 0 -0.676243 1.068024 -1.370544 5 6 0 -1.733066 -1.151322 -0.334063 6 1 0 -1.351565 -1.342480 -1.319455 7 1 0 -1.207717 2.082561 -0.044428 8 1 0 -2.281990 -1.949585 0.127617 9 6 0 1.529577 0.005593 -0.276848 10 1 0 1.913619 0.159314 -1.270985 11 6 0 1.739468 -1.140556 0.333584 12 1 0 1.359458 -1.334515 1.318894 13 6 0 0.719256 1.144730 0.290137 14 1 0 0.670310 1.071899 1.370853 15 1 0 2.293250 -1.935488 -0.128077 16 1 0 1.193904 2.089562 0.044337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076639 0.000000 3 C 1.508401 2.199111 0.000000 4 H 2.142448 3.059256 1.084301 0.000000 5 C 1.316317 2.072436 2.503857 2.667709 0.000000 6 H 2.091261 3.040754 2.759967 2.503837 1.073816 7 H 2.135003 2.444493 1.086040 1.752237 3.289055 8 H 2.092042 2.416259 3.484961 3.732141 1.073167 9 C 3.108322 3.778884 2.525089 2.681525 3.462163 10 H 3.778165 4.595510 2.982147 2.746462 3.986716 11 C 3.461037 3.986404 3.416283 3.690196 3.536151 12 H 3.346629 3.594366 3.614342 4.141178 3.511343 13 C 2.524504 2.982561 1.557270 2.170522 3.416924 14 H 2.681338 2.747445 2.170761 3.054255 3.691296 15 H 4.301875 4.899326 4.313300 4.402579 4.107136 16 H 3.442257 3.865456 2.167503 2.557906 4.383341 6 7 8 9 10 6 H 0.000000 7 H 3.657498 0.000000 8 H 1.824358 4.176346 0.000000 9 C 3.347433 3.443921 4.302831 0.000000 10 H 3.594323 3.866013 4.899660 1.076766 0.000000 11 C 3.511096 4.383751 4.107198 1.315424 2.072349 12 H 3.782935 4.486138 3.880412 2.090747 3.040738 13 C 3.614595 2.169029 4.313777 1.508551 2.198784 14 H 4.141854 2.559578 4.403530 2.142491 3.059074 15 H 3.880170 5.329961 4.582401 2.091202 2.416310 16 H 4.485338 2.403271 5.329492 2.135126 2.444160 11 12 13 14 15 11 C 0.000000 12 H 1.073715 0.000000 13 C 2.503049 2.759502 0.000000 14 H 2.667206 2.503688 1.084272 0.000000 15 H 1.073183 1.823968 3.484265 3.731636 0.000000 16 H 3.288612 3.657350 1.085549 1.751979 4.176041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9646011 2.7527209 2.0039423 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 222.4054847305 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) = -231.690021119 A.U. after 9 cycles Convg = 0.5003D-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 -0.000511197 -0.000628458 -0.000572089 2 1 0.000084904 0.000044862 0.000111081 3 6 -0.001260032 -0.000364500 -0.000559506 4 1 0.000076730 -0.000062914 0.000035861 5 6 -0.001050754 0.001269857 0.000106494 6 1 -0.000243309 0.000008971 -0.000053400 7 1 0.000378275 -0.000344075 -0.000076009 8 1 -0.000388192 -0.000105172 0.000089656 9 6 -0.000028801 0.000521642 -0.000090417 10 1 -0.000008108 -0.000036009 0.000006387 11 6 0.001464223 0.000234732 0.000326917 12 1 0.000174474 0.000040752 0.000115678 13 6 0.001104659 -0.000303110 0.000611150 14 1 -0.000105066 -0.000048684 -0.000020787 15 1 0.000369421 -0.000128987 -0.000102148 16 1 -0.000057228 -0.000098907 0.000071132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464223 RMS 0.000474167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096386 Magnitude of corrector gradient = 0.0025394619 Magnitude of analytic gradient = 0.0032851283 Magnitude of difference = 0.0026739280 Angle between gradients (degrees)= 52.7855 Pt 29 Step number 5 out of a maximum of 50 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 -1.529750 -0.003767 0.276412 2 1 0 -1.914013 0.147149 1.270962 3 6 0 -0.728342 1.140013 -0.290700 4 1 0 -0.676842 1.067940 -1.371131 5 6 0 -1.732050 -1.150979 -0.333830 6 1 0 -1.352466 -1.342278 -1.319861 7 1 0 -1.205921 2.082034 -0.043746 8 1 0 -2.282968 -1.949071 0.127541 9 6 0 1.529435 0.006088 -0.276617 10 1 0 1.914111 0.159266 -1.270518 11 6 0 1.739284 -1.140577 0.333650 12 1 0 1.360199 -1.334192 1.319529 13 6 0 0.721271 1.144661 0.290948 14 1 0 0.669789 1.071589 1.371335 15 1 0 2.295101 -1.935126 -0.127954 16 1 0 1.194466 2.089795 0.045032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076830 0.000000 3 C 1.507350 2.197814 0.000000 4 H 2.142523 3.059265 1.084056 0.000000 5 C 1.315073 2.072101 2.501587 2.667032 0.000000 6 H 2.090724 3.040738 2.758708 2.503647 1.073749 7 H 2.134931 2.444101 1.084652 1.752216 3.288363 8 H 2.091341 2.416128 3.483422 3.732025 1.073929 9 C 3.108786 3.777860 2.526567 2.682005 3.461122 10 H 3.778855 4.594975 2.984035 2.747517 3.986052 11 C 3.461530 3.985394 3.417613 3.690730 3.534939 12 H 3.348123 3.594049 3.616149 4.142394 3.511291 13 C 2.527092 2.983317 1.561959 2.173272 3.417469 14 H 2.682017 2.746032 2.172973 3.055248 3.690017 15 H 4.303852 4.899946 4.315574 4.404128 4.107946 16 H 3.443528 3.865154 2.170712 2.559589 4.382995 6 7 8 9 10 6 H 0.000000 7 H 3.657302 0.000000 8 H 1.824556 4.176024 0.000000 9 C 3.348403 3.441795 4.303534 0.000000 10 H 3.595496 3.864790 4.900522 1.076698 0.000000 11 C 3.511936 4.381994 4.107877 1.315789 2.072078 12 H 3.784837 4.484873 3.882213 2.091094 3.040654 13 C 3.616622 2.169045 4.315476 1.507185 2.198191 14 H 4.142318 2.557682 4.403428 2.142435 3.059421 15 H 3.882893 5.329336 4.585214 2.092046 2.416006 16 H 4.486526 2.402040 5.330271 2.134829 2.444484 11 12 13 14 15 11 C 0.000000 12 H 1.073848 0.000000 13 C 2.502096 2.758790 0.000000 14 H 2.667262 2.503424 1.084078 0.000000 15 H 1.073928 1.824931 3.483893 3.732271 0.000000 16 H 3.288681 3.657252 1.085203 1.752458 4.176279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9661050 2.7516494 2.0036866 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 222.3904839377 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) = -231.690020514 A.U. after 9 cycles Convg = 0.4880D-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 -0.000101792 0.000689343 0.000445830 2 1 -0.000021450 -0.000040672 -0.000068566 3 6 0.001431297 -0.000407346 0.000042580 4 1 -0.000018205 -0.000050225 -0.000071379 5 6 -0.002170453 -0.000563226 -0.000416494 6 1 -0.000119405 0.000036768 -0.000055738 7 1 -0.000350348 0.000320648 -0.000028166 8 1 0.000084990 0.000187654 -0.000082183 9 6 0.000560901 -0.000284835 0.000116980 10 1 -0.000051944 0.000047306 -0.000048138 11 6 0.001836137 0.000278165 0.000082644 12 1 0.000180437 0.000001535 -0.000008905 13 6 -0.001231732 -0.000405313 -0.000106509 14 1 0.000047956 -0.000067516 0.000063346 15 1 -0.000073792 0.000214416 0.000099713 16 1 -0.000002597 0.000043298 0.000034984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170453 RMS 0.000541685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098860 Magnitude of corrector gradient = 0.0025641990 Magnitude of analytic gradient = 0.0037529062 Magnitude of difference = 0.0026329183 Angle between gradients (degrees)= 44.5014 Pt 29 Step number 6 out of a maximum of 50 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 -1.528874 -0.003536 0.277147 2 1 0 -1.914687 0.147082 1.270936 3 6 0 -0.726022 1.140674 -0.289762 4 1 0 -0.676377 1.068192 -1.370497 5 6 0 -1.732916 -1.151341 -0.334079 6 1 0 -1.351568 -1.342382 -1.319539 7 1 0 -1.207664 2.082544 -0.044184 8 1 0 -2.281775 -1.949691 0.127580 9 6 0 1.529349 0.005645 -0.276971 10 1 0 1.913181 0.159235 -1.271201 11 6 0 1.739507 -1.140650 0.333703 12 1 0 1.359626 -1.334445 1.319076 13 6 0 0.719247 1.144799 0.290072 14 1 0 0.670486 1.072091 1.370819 15 1 0 2.293141 -1.935642 -0.128006 16 1 0 1.193567 2.089556 0.043962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076640 0.000000 3 C 1.508368 2.199074 0.000000 4 H 2.142448 3.059252 1.084300 0.000000 5 C 1.316315 2.072442 2.503823 2.667725 0.000000 6 H 2.091256 3.040750 2.759948 2.503866 1.073803 7 H 2.134984 2.444470 1.086005 1.752222 3.289063 8 H 2.092068 2.416294 3.484953 3.732178 1.073191 9 C 3.108032 3.778545 2.524907 2.681423 3.461828 10 H 3.777780 4.595126 2.981919 2.746247 3.986205 11 C 3.461003 3.986201 3.416429 3.690498 3.536067 12 H 3.346695 3.594213 3.614485 4.141470 3.511448 13 C 2.524458 2.982472 1.557250 2.170512 3.416859 14 H 2.681469 2.747497 2.170822 3.054319 3.691432 15 H 4.301742 4.899040 4.313378 4.402821 4.106912 16 H 3.441961 3.865218 2.167158 2.557454 4.382993 6 7 8 9 10 6 H 0.000000 7 H 3.657506 0.000000 8 H 1.824352 4.176378 0.000000 9 C 3.347209 3.443681 4.302519 0.000000 10 H 3.593853 3.865794 4.899165 1.076760 0.000000 11 C 3.511218 4.383788 4.107036 1.315706 2.072578 12 H 3.783243 4.486120 3.880463 2.090936 3.040894 13 C 3.614580 2.168888 4.313746 1.508468 2.198725 14 H 4.142029 2.559432 4.403710 2.142467 3.059064 15 H 3.880156 5.329960 4.582071 2.091450 2.416562 16 H 4.484980 2.402858 5.329213 2.135049 2.444103 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 C 2.503221 2.759635 0.000000 14 H 2.667329 2.503799 1.084287 0.000000 15 H 1.073172 1.823989 3.484401 3.731748 0.000000 16 H 3.288804 3.657496 1.085410 1.751969 4.176225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9641510 2.7529860 2.0040470 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 222.4058723805 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) = -231.690020536 A.U. after 9 cycles Convg = 0.4718D-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 -0.000517124 -0.000637697 -0.000564582 2 1 0.000081245 0.000043986 0.000109129 3 6 -0.001268229 -0.000374817 -0.000546220 4 1 0.000078478 -0.000064494 0.000035920 5 6 -0.001078807 0.001258838 0.000116456 6 1 -0.000235845 0.000007511 -0.000061110 7 1 0.000353916 -0.000325773 -0.000076505 8 1 -0.000375320 -0.000092535 0.000086060 9 6 0.000089485 0.000182043 0.000083122 10 1 -0.000006617 -0.000044094 0.000003367 11 6 0.001382019 0.000566909 0.000139613 12 1 0.000178306 0.000041558 0.000128565 13 6 0.001037395 -0.000366179 0.000621214 14 1 -0.000109061 -0.000042828 -0.000035036 15 1 0.000374270 -0.000126518 -0.000107724 16 1 0.000015890 -0.000025910 0.000067731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382019 RMS 0.000465989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000092739 Magnitude of corrector gradient = 0.0025416140 Magnitude of analytic gradient = 0.0032284631 Magnitude of difference = 0.0025901855 Angle between gradients (degrees)= 51.6888 Pt 29 Step number 7 out of a maximum of 50 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 -1.529715 -0.003777 0.276402 2 1 0 -1.913972 0.147046 1.270971 3 6 0 -0.728335 1.140061 -0.290698 4 1 0 -0.676828 1.067994 -1.371131 5 6 0 -1.732035 -1.150967 -0.333888 6 1 0 -1.352498 -1.342176 -1.319981 7 1 0 -1.206029 2.082083 -0.043741 8 1 0 -2.282746 -1.949135 0.127532 9 6 0 1.529546 0.005958 -0.276509 10 1 0 1.914232 0.159071 -1.270433 11 6 0 1.739070 -1.140488 0.333599 12 1 0 1.360084 -1.334067 1.319555 13 6 0 0.721318 1.144652 0.290954 14 1 0 0.669750 1.071620 1.371327 15 1 0 2.294760 -1.935147 -0.127984 16 1 0 1.194837 2.089814 0.045138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076833 0.000000 3 C 1.507375 2.197868 0.000000 4 H 2.142540 3.059310 1.084058 0.000000 5 C 1.315079 2.072079 2.501617 2.667044 0.000000 6 H 2.090731 3.040735 2.758714 2.503610 1.073773 7 H 2.134966 2.444182 1.084705 1.752254 3.288386 8 H 2.091324 2.416075 3.483424 3.732028 1.073901 9 C 3.108840 3.777885 2.526741 2.682202 3.461168 10 H 3.778887 4.595000 2.984189 2.747703 3.986048 11 C 3.461262 3.985112 3.417417 3.690536 3.534716 12 H 3.347951 3.593813 3.616036 4.142306 3.511210 13 C 2.527104 2.983355 1.561997 2.173296 3.417490 14 H 2.681974 2.746002 2.172937 3.055219 3.690017 15 H 4.303525 4.899594 4.315378 4.403931 4.107604 16 H 3.443805 3.865451 2.171039 2.559896 4.383253 6 7 8 9 10 6 H 0.000000 7 H 3.657293 0.000000 8 H 1.824571 4.176048 0.000000 9 C 3.348504 3.442070 4.303396 0.000000 10 H 3.595513 3.865071 4.900353 1.076713 0.000000 11 C 3.511808 4.381889 4.107478 1.315473 2.071823 12 H 3.784880 4.484818 3.881937 2.090887 3.040490 13 C 3.616647 2.169208 4.315394 1.507273 2.198259 14 H 4.142346 2.557734 4.403319 2.142486 3.059473 15 H 3.882648 5.329236 4.584653 2.091770 2.415728 16 H 4.486760 2.402523 5.330430 2.134934 2.444592 11 12 13 14 15 11 C 0.000000 12 H 1.073878 0.000000 13 C 2.501899 2.758639 0.000000 14 H 2.667160 2.503312 1.084066 0.000000 15 H 1.073934 1.824907 3.483732 3.732189 0.000000 16 H 3.288503 3.657104 1.085347 1.752488 4.176137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9662197 2.7517686 2.0037572 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 222.3931656297 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) = -231.690019770 A.U. after 9 cycles Convg = 0.4548D-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 -0.000103794 0.000685719 0.000440473 2 1 -0.000013160 -0.000035881 -0.000067946 3 6 0.001436753 -0.000389050 0.000039626 4 1 -0.000021125 -0.000050575 -0.000069542 5 6 -0.002136144 -0.000543889 -0.000435847 6 1 -0.000126784 0.000035949 -0.000039254 7 1 -0.000319471 0.000292785 -0.000031870 8 1 0.000065161 0.000175837 -0.000079634 9 6 0.000429084 0.000095390 -0.000085871 10 1 -0.000055830 0.000056568 -0.000039080 11 6 0.001925428 -0.000090774 0.000303320 12 1 0.000175377 0.000000207 -0.000031381 13 6 -0.001162636 -0.000334380 -0.000126525 14 1 0.000052281 -0.000074899 0.000075226 15 1 -0.000071730 0.000210880 0.000105342 16 1 -0.000073411 -0.000033890 0.000042963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136144 RMS 0.000536473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097380 Magnitude of corrector gradient = 0.0025642215 Magnitude of analytic gradient = 0.0037167910 Magnitude of difference = 0.0026035158 Angle between gradients (degrees)= 44.4315 Pt 29 Step number 8 out of a maximum of 50 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 -1.528805 -0.003576 0.277165 2 1 0 -1.914490 0.146963 1.271017 3 6 0 -0.726058 1.140688 -0.289708 4 1 0 -0.676511 1.068337 -1.370455 5 6 0 -1.732739 -1.151366 -0.334077 6 1 0 -1.351492 -1.342331 -1.319582 7 1 0 -1.207590 2.082515 -0.043966 8 1 0 -2.281612 -1.949787 0.127546 9 6 0 1.529115 0.005727 -0.277094 10 1 0 1.912827 0.159196 -1.271372 11 6 0 1.739548 -1.140760 0.333814 12 1 0 1.359722 -1.334413 1.319224 13 6 0 0.719224 1.144877 0.290011 14 1 0 0.670626 1.072260 1.370786 15 1 0 2.293121 -1.935785 -0.127938 16 1 0 1.193274 2.089565 0.043654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076641 0.000000 3 C 1.508339 2.199027 0.000000 4 H 2.142441 3.059231 1.084299 0.000000 5 C 1.316293 2.072443 2.503774 2.667730 0.000000 6 H 2.091245 3.040751 2.759926 2.503899 1.073796 7 H 2.134965 2.444432 1.085956 1.752191 3.289062 8 H 2.092090 2.416333 3.484950 3.732215 1.073234 9 C 3.107758 3.778228 2.524698 2.681299 3.461474 10 H 3.777472 4.594807 2.981729 2.746094 3.985756 11 C 3.461001 3.986047 3.416577 3.690798 3.535954 12 H 3.346730 3.594059 3.614590 4.141718 3.511442 13 C 2.524429 2.982390 1.557219 2.170503 3.416774 14 H 2.681590 2.747535 2.170863 3.054373 3.691508 15 H 4.301704 4.898868 4.313502 4.403103 4.106746 16 H 3.441726 3.865012 2.166872 2.557090 4.382678 6 7 8 9 10 6 H 0.000000 7 H 3.657523 0.000000 8 H 1.824364 4.176409 0.000000 9 C 3.346930 3.443392 4.302256 0.000000 10 H 3.593423 3.865577 4.898786 1.076744 0.000000 11 C 3.511250 4.383816 4.106921 1.316026 2.072808 12 H 3.783390 4.486065 3.880476 2.091148 3.041049 13 C 3.614534 2.168713 4.313740 1.508375 2.198676 14 H 4.142135 2.559264 4.403875 2.142429 3.059044 15 H 3.880130 5.329987 4.581883 2.091751 2.416818 16 H 4.484658 2.402473 5.328999 2.134958 2.444049 11 12 13 14 15 11 C 0.000000 12 H 1.073686 0.000000 13 C 2.503421 2.759782 0.000000 14 H 2.667464 2.503914 1.084301 0.000000 15 H 1.073183 1.824050 3.484582 3.731889 0.000000 16 H 3.289013 3.657650 1.085288 1.751956 4.176427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9636934 2.7532581 2.0041458 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 222.4059901127 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) = -231.690019642 A.U. after 9 cycles Convg = 0.4333D-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 -0.000508086 -0.000622274 -0.000540976 2 1 0.000073474 0.000042097 0.000105728 3 6 -0.001275819 -0.000382568 -0.000541243 4 1 0.000081912 -0.000065616 0.000036129 5 6 -0.001123501 0.001216007 0.000115136 6 1 -0.000230013 0.000007413 -0.000064333 7 1 0.000322013 -0.000300874 -0.000075126 8 1 -0.000351957 -0.000071363 0.000077423 9 6 0.000228501 -0.000210992 0.000284079 10 1 -0.000005824 -0.000047729 -0.000006490 11 6 0.001295232 0.000933754 -0.000070605 12 1 0.000185762 0.000040538 0.000137183 13 6 0.000976700 -0.000428699 0.000635451 14 1 -0.000112625 -0.000037668 -0.000048656 15 1 0.000367506 -0.000111584 -0.000106098 16 1 0.000076725 0.000039557 0.000062400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295232 RMS 0.000472123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000093990 Magnitude of corrector gradient = 0.0025501715 Magnitude of analytic gradient = 0.0032709621 Magnitude of difference = 0.0026345951 Angle between gradients (degrees)= 52.0419 Pt 29 Step number 9 out of a maximum of 50 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 -1.529675 -0.003768 0.276406 2 1 0 -1.913976 0.146996 1.270969 3 6 0 -0.728317 1.140117 -0.290701 4 1 0 -0.676780 1.068019 -1.371134 5 6 0 -1.732023 -1.150967 -0.333928 6 1 0 -1.352512 -1.342106 -1.320059 7 1 0 -1.206144 2.082147 -0.043779 8 1 0 -2.282523 -1.949188 0.127549 9 6 0 1.529686 0.005825 -0.276399 10 1 0 1.914360 0.158930 -1.270354 11 6 0 1.738831 -1.140397 0.333518 12 1 0 1.359943 -1.333981 1.319530 13 6 0 0.721365 1.144630 0.290970 14 1 0 0.669714 1.071620 1.371328 15 1 0 2.294377 -1.935153 -0.128040 16 1 0 1.195139 2.089824 0.045250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076835 0.000000 3 C 1.507401 2.197929 0.000000 4 H 2.142556 3.059354 1.084062 0.000000 5 C 1.315111 2.072078 2.501671 2.667064 0.000000 6 H 2.090751 3.040739 2.758737 2.503582 1.073787 7 H 2.135002 2.444259 1.084762 1.752300 3.288428 8 H 2.091315 2.416035 3.483431 3.732024 1.073857 9 C 3.108919 3.777974 2.526936 2.682386 3.461246 10 H 3.778931 4.595066 2.984325 2.747837 3.986081 11 C 3.460971 3.984871 3.417194 3.690273 3.534463 12 H 3.347755 3.593632 3.615914 4.142163 3.511078 13 C 2.527096 2.983404 1.562031 2.173308 3.417510 14 H 2.681907 2.745989 2.172907 3.055185 3.690004 15 H 4.303162 4.899266 4.315139 4.403646 4.107218 16 H 3.444005 3.865691 2.171288 2.560139 4.383466 6 7 8 9 10 6 H 0.000000 7 H 3.657297 0.000000 8 H 1.824566 4.176076 0.000000 9 C 3.348613 3.442382 4.303277 0.000000 10 H 3.595558 3.865333 4.900217 1.076737 0.000000 11 C 3.511610 4.381783 4.107049 1.315129 2.071586 12 H 3.784826 4.484790 3.881605 2.090665 3.040339 13 C 3.616661 2.169398 4.315294 1.507371 2.198312 14 H 4.142347 2.557838 4.403177 2.142539 3.059515 15 H 3.882321 5.329113 4.584053 2.091449 2.415467 16 H 4.486952 2.402945 5.330528 2.135049 2.444677 11 12 13 14 15 11 C 0.000000 12 H 1.073895 0.000000 13 C 2.501679 2.758483 0.000000 14 H 2.667036 2.503201 1.084054 0.000000 15 H 1.073920 1.824839 3.483533 3.732066 0.000000 16 H 3.288318 3.656965 1.085463 1.752510 4.175979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9663382 2.7519023 2.0038325 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 222.3961877587 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) = -231.690018672 A.U. after 9 cycles Convg = 0.4274D-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 -0.000119166 0.000654989 0.000413999 2 1 -0.000002510 -0.000032279 -0.000066105 3 6 0.001437777 -0.000381658 0.000038167 4 1 -0.000025238 -0.000050114 -0.000067495 5 6 -0.002090132 -0.000487146 -0.000435468 6 1 -0.000131384 0.000034668 -0.000029968 7 1 -0.000283529 0.000262227 -0.000035258 8 1 0.000038377 0.000156424 -0.000072072 9 6 0.000277440 0.000518907 -0.000309004 10 1 -0.000057180 0.000059268 -0.000023474 11 6 0.002023750 -0.000483678 0.000534437 12 1 0.000164913 0.000001191 -0.000045687 13 6 -0.001099560 -0.000271069 -0.000142810 14 1 0.000055679 -0.000080192 0.000086710 15 1 -0.000061425 0.000195776 0.000103767 16 1 -0.000127811 -0.000097317 0.000050261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090132 RMS 0.000546450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101530 Magnitude of corrector gradient = 0.0025699945 Magnitude of analytic gradient = 0.0037859169 Magnitude of difference = 0.0027308109 Angle between gradients (degrees)= 46.1514 Pt 29 Step number 10 out of a maximum of 50 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 -1.528759 -0.003619 0.277164 2 1 0 -1.914335 0.146860 1.271068 3 6 0 -0.726102 1.140690 -0.289665 4 1 0 -0.676639 1.068464 -1.370423 5 6 0 -1.732538 -1.151392 -0.334060 6 1 0 -1.351364 -1.342307 -1.319599 7 1 0 -1.207514 2.082479 -0.043778 8 1 0 -2.281487 -1.949865 0.127511 9 6 0 1.528877 0.005830 -0.277211 10 1 0 1.912568 0.159174 -1.271491 11 6 0 1.739581 -1.140881 0.333917 12 1 0 1.359755 -1.334404 1.319348 13 6 0 0.719201 1.144962 0.289959 14 1 0 0.670723 1.072402 1.370756 15 1 0 2.293166 -1.935914 -0.127870 16 1 0 1.193063 2.089590 0.043422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076642 0.000000 3 C 1.508309 2.198973 0.000000 4 H 2.142431 3.059202 1.084297 0.000000 5 C 1.316247 2.072425 2.503703 2.667720 0.000000 6 H 2.091222 3.040742 2.759890 2.503927 1.073792 7 H 2.134948 2.444389 1.085902 1.752153 3.289048 8 H 2.092097 2.416356 3.484938 3.732245 1.073290 9 C 3.107501 3.777932 2.524479 2.681158 3.461102 10 H 3.777243 4.594556 2.981600 2.746014 3.985368 11 C 3.461016 3.985929 3.416726 3.691084 3.535805 12 H 3.346737 3.593904 3.614667 4.141925 3.511343 13 C 2.524425 2.982331 1.557203 2.170504 3.416675 14 H 2.681695 2.747562 2.170895 3.054417 3.691521 15 H 4.301736 4.898780 4.313659 4.403404 4.106615 16 H 3.441580 3.864872 2.166691 2.556842 4.382419 6 7 8 9 10 6 H 0.000000 7 H 3.657536 0.000000 8 H 1.824386 4.176428 0.000000 9 C 3.346615 3.443080 4.302025 0.000000 10 H 3.593050 3.865397 4.898505 1.076719 0.000000 11 C 3.511215 4.383842 4.106830 1.316366 2.073018 12 H 3.783420 4.485986 3.880453 2.091371 3.041188 13 C 3.614474 2.168536 4.313754 1.508270 2.198642 14 H 4.142182 2.559089 4.404010 2.142382 3.059025 15 H 3.880101 5.330039 4.581798 2.092083 2.417047 16 H 4.484400 2.402171 5.328861 2.134861 2.444011 11 12 13 14 15 11 C 0.000000 12 H 1.073682 0.000000 13 C 2.503634 2.759929 0.000000 14 H 2.667605 2.504022 1.084315 0.000000 15 H 1.073211 1.824147 3.484788 3.732047 0.000000 16 H 3.289226 3.657801 1.085195 1.751949 4.176632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9632515 2.7535320 2.0042409 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 222.4059312645 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) = -231.690018423 A.U. after 9 cycles Convg = 0.4323D-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 -0.000485919 -0.000579074 -0.000499777 2 1 0.000063358 0.000040776 0.000102212 3 6 -0.001272396 -0.000381114 -0.000539055 4 1 0.000085593 -0.000066805 0.000035340 5 6 -0.001184024 0.001139282 0.000098356 6 1 -0.000224316 0.000007621 -0.000064392 7 1 0.000286380 -0.000273514 -0.000072895 8 1 -0.000320931 -0.000045162 0.000065370 9 6 0.000383387 -0.000635698 0.000501477 10 1 -0.000007333 -0.000045323 -0.000023534 11 6 0.001206197 0.001315908 -0.000288005 12 1 0.000196165 0.000037282 0.000140255 13 6 0.000917361 -0.000482142 0.000647998 14 1 -0.000114465 -0.000033868 -0.000060977 15 1 0.000352068 -0.000088197 -0.000098881 16 1 0.000118876 0.000090029 0.000056507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315908 RMS 0.000494844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100577 Magnitude of corrector gradient = 0.0025659902 Magnitude of analytic gradient = 0.0034283806 Magnitude of difference = 0.0028275371 Angle between gradients (degrees)= 53.9943 Pt 29 Step number 11 out of a maximum of 50 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 -1.529619 -0.003744 0.276428 2 1 0 -1.913993 0.146985 1.270970 3 6 0 -0.728278 1.140182 -0.290698 4 1 0 -0.676716 1.068030 -1.371133 5 6 0 -1.732013 -1.150978 -0.333955 6 1 0 -1.352510 -1.342067 -1.320106 7 1 0 -1.206252 2.082219 -0.043828 8 1 0 -2.282302 -1.949235 0.127584 9 6 0 1.529833 0.005690 -0.276297 10 1 0 1.914448 0.158836 -1.270303 11 6 0 1.738579 -1.140313 0.333422 12 1 0 1.359795 -1.333930 1.319472 13 6 0 0.721398 1.144603 0.290980 14 1 0 0.669700 1.071615 1.371328 15 1 0 2.293974 -1.935152 -0.128111 16 1 0 1.195334 2.089820 0.045321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076836 0.000000 3 C 1.507430 2.197992 0.000000 4 H 2.142569 3.059393 1.084068 0.000000 5 C 1.315172 2.072102 2.501753 2.667093 0.000000 6 H 2.090789 3.040758 2.758787 2.503571 1.073793 7 H 2.135034 2.444325 1.084821 1.752348 3.288489 8 H 2.091321 2.416014 3.483454 3.732017 1.073803 9 C 3.108993 3.778086 2.527122 2.682552 3.461335 10 H 3.778943 4.595125 2.984404 2.747895 3.986105 11 C 3.460659 3.984648 3.416953 3.689978 3.534192 12 H 3.347544 3.593487 3.615789 4.141997 3.510921 13 C 2.527052 2.983439 1.562028 2.173293 3.417523 14 H 2.681829 2.745994 2.172873 3.055149 3.690004 15 H 4.302773 4.898950 4.314872 4.403317 4.106807 16 H 3.444095 3.865843 2.171407 2.560267 4.383604 6 7 8 9 10 6 H 0.000000 7 H 3.657323 0.000000 8 H 1.824547 4.176110 0.000000 9 C 3.348714 3.442698 4.303165 0.000000 10 H 3.595581 3.865541 4.900078 1.076768 0.000000 11 C 3.511366 4.381673 4.106606 1.314784 2.071389 12 H 3.784711 4.484781 3.881246 2.090449 3.040218 13 C 3.616659 2.169575 4.315177 1.507479 2.198343 14 H 4.142344 2.557964 4.403040 2.142590 3.059539 15 H 3.881938 5.328973 4.583436 2.091110 2.415249 16 H 4.487065 2.403252 5.330544 2.135164 2.444728 11 12 13 14 15 11 C 0.000000 12 H 1.073899 0.000000 13 C 2.501460 2.758346 0.000000 14 H 2.666904 2.503112 1.084044 0.000000 15 H 1.073892 1.824734 3.483321 3.731920 0.000000 16 H 3.288143 3.656853 1.085541 1.752520 4.175822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9664249 2.7520693 2.0039194 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 222.3996577652 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) = -231.690017277 A.U. after 9 cycles Convg = 0.4395D-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 -0.000147656 0.000593133 0.000365865 2 1 0.000009263 -0.000030260 -0.000063593 3 6 0.001420730 -0.000388295 0.000033732 4 1 -0.000029164 -0.000048556 -0.000064212 5 6 -0.002033465 -0.000391210 -0.000413550 6 1 -0.000134307 0.000033532 -0.000026210 7 1 -0.000245550 0.000231492 -0.000038252 8 1 0.000007006 0.000131747 -0.000060775 9 6 0.000114688 0.000955789 -0.000537153 10 1 -0.000054864 0.000054493 -0.000001371 11 6 0.002125901 -0.000872248 0.000757572 12 1 0.000149943 0.000004761 -0.000050983 13 6 -0.001034672 -0.000223626 -0.000150281 14 1 0.000056747 -0.000082760 0.000096468 15 1 -0.000045415 0.000172293 0.000096255 16 1 -0.000159186 -0.000140286 0.000056488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125901 RMS 0.000571143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110354 Magnitude of corrector gradient = 0.0025805209 Magnitude of analytic gradient = 0.0039569943 Magnitude of difference = 0.0029939833 Angle between gradients (degrees)= 49.1679 Pt 29 Step number 12 out of a maximum of 50 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 -1.528737 -0.003666 0.277144 2 1 0 -1.914225 0.146766 1.271090 3 6 0 -0.726167 1.140684 -0.289640 4 1 0 -0.676755 1.068570 -1.370403 5 6 0 -1.732320 -1.151413 -0.334035 6 1 0 -1.351204 -1.342294 -1.319603 7 1 0 -1.207449 2.082441 -0.043628 8 1 0 -2.281383 -1.949926 0.127477 9 6 0 1.528654 0.005940 -0.277313 10 1 0 1.912425 0.159153 -1.271547 11 6 0 1.739597 -1.141001 0.334007 12 1 0 1.359726 -1.334404 1.319451 13 6 0 0.719197 1.145047 0.289924 14 1 0 0.670773 1.072512 1.370736 15 1 0 2.293239 -1.936028 -0.127809 16 1 0 1.192975 2.089633 0.043287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076643 0.000000 3 C 1.508277 2.198917 0.000000 4 H 2.142422 3.059173 1.084292 0.000000 5 C 1.316172 2.072386 2.503602 2.667696 0.000000 6 H 2.091183 3.040721 2.759831 2.503941 1.073792 7 H 2.134938 2.444351 1.085846 1.752113 3.289018 8 H 2.092081 2.416355 3.484903 3.732263 1.073352 9 C 3.107275 3.777671 2.524284 2.681018 3.460728 10 H 3.777109 4.594389 2.981562 2.746028 3.985058 11 C 3.461036 3.985835 3.416871 3.691337 3.535619 12 H 3.346713 3.593738 3.614717 4.142083 3.511161 13 C 2.524463 2.982309 1.557238 2.170534 3.416577 14 H 2.681780 2.747571 2.170930 3.054454 3.691469 15 H 4.301804 4.898745 4.313833 4.403693 4.106493 16 H 3.441556 3.864831 2.166668 2.556752 4.382249 6 7 8 9 10 6 H 0.000000 7 H 3.657538 0.000000 8 H 1.824415 4.176433 0.000000 9 C 3.346294 3.442778 4.301819 0.000000 10 H 3.592761 3.865286 4.898317 1.076688 0.000000 11 C 3.511124 4.383864 4.106737 1.316694 2.073180 12 H 3.783359 4.485889 3.880379 2.091581 3.041292 13 C 3.614416 2.168394 4.313784 1.508159 2.198629 14 H 4.142173 2.558925 4.404094 2.142335 3.059017 15 H 3.880059 5.330103 4.581760 2.092411 2.417218 16 H 4.484243 2.402008 5.328816 2.134770 2.444003 11 12 13 14 15 11 C 0.000000 12 H 1.073688 0.000000 13 C 2.503832 2.760051 0.000000 14 H 2.667739 2.504103 1.084325 0.000000 15 H 1.073249 1.824269 3.484987 3.732205 0.000000 16 H 3.289424 3.657927 1.085144 1.751956 4.176818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9628572 2.7537890 2.0043276 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 222.4056360704 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) = -231.690016996 A.U. after 9 cycles Convg = 0.4439D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000451338 -0.000503646 -0.000439101 2 1 0.000052321 0.000040188 0.000098191 3 6 -0.001242685 -0.000367338 -0.000533999 4 1 0.000088246 -0.000068323 0.000032651 5 6 -0.001257050 0.001027396 0.000062324 6 1 -0.000218669 0.000007754 -0.000061331 7 1 0.000249675 -0.000245989 -0.000070265 8 1 -0.000285907 -0.000017455 0.000051445 9 6 0.000543550 -0.001053451 0.000715379 10 1 -0.000012442 -0.000036043 -0.000046799 11 6 0.001119955 0.001678486 -0.000488593 12 1 0.000209101 0.000031635 0.000135888 13 6 0.000851274 -0.000518255 0.000651247 14 1 -0.000113168 -0.000032302 -0.000070427 15 1 0.000331612 -0.000060762 -0.000087674 16 1 0.000135527 0.000118107 0.000051066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678486 RMS 0.000529000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110319 Magnitude of corrector gradient = 0.0025861889 Magnitude of analytic gradient = 0.0036650198 Magnitude of difference = 0.0031156466 Angle between gradients (degrees)= 56.6793 Pt 29 Step number 13 out of a maximum of 50 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 -1.529541 -0.003709 0.276470 2 1 0 -1.914006 0.146997 1.270980 3 6 0 -0.728209 1.140256 -0.290678 4 1 0 -0.676653 1.068046 -1.371118 5 6 0 -1.732000 -1.151003 -0.333973 6 1 0 -1.352484 -1.342054 -1.320126 7 1 0 -1.206342 2.082291 -0.043860 8 1 0 -2.282092 -1.949284 0.127625 9 6 0 1.529962 0.005564 -0.276218 10 1 0 1.914456 0.158782 -1.270298 11 6 0 1.738335 -1.140245 0.333327 12 1 0 1.359654 -1.333912 1.319397 13 6 0 0.721400 1.144579 0.290973 14 1 0 0.669726 1.071629 1.371319 15 1 0 2.293579 -1.935155 -0.128180 16 1 0 1.195385 2.089801 0.045310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076836 0.000000 3 C 1.507463 2.198056 0.000000 4 H 2.142574 3.059421 1.084078 0.000000 5 C 1.315262 2.072150 2.501867 2.667135 0.000000 6 H 2.090846 3.040791 2.758867 2.503584 1.073793 7 H 2.135056 2.444372 1.084878 1.752392 3.288567 8 H 2.091351 2.416018 3.483502 3.732017 1.073744 9 C 3.109037 3.778193 2.527266 2.682690 3.461414 10 H 3.778890 4.595144 2.984397 2.747867 3.986086 11 C 3.460342 3.984442 3.416710 3.689695 3.533926 12 H 3.347326 3.593367 3.615663 4.141838 3.510757 13 C 2.526957 2.983445 1.561954 2.173236 3.417518 14 H 2.681757 2.746030 2.172824 3.055112 3.690041 15 H 4.302381 4.898651 4.314599 4.402998 4.106402 16 H 3.444044 3.865884 2.171345 2.560230 4.383634 6 7 8 9 10 6 H 0.000000 7 H 3.657370 0.000000 8 H 1.824523 4.176152 0.000000 9 C 3.348779 3.442985 4.303055 0.000000 10 H 3.595537 3.865671 4.899913 1.076804 0.000000 11 C 3.511097 4.381567 4.106177 1.314474 2.071256 12 H 3.784553 4.484780 3.880891 2.090260 3.040142 13 C 3.616625 2.169701 4.315047 1.507592 2.198351 14 H 4.142351 2.558085 4.402944 2.142633 3.059539 15 H 3.881531 5.328830 4.582838 2.090794 2.415107 16 H 4.487057 2.403393 5.330462 2.135266 2.444733 11 12 13 14 15 11 C 0.000000 12 H 1.073890 0.000000 13 C 2.501274 2.758250 0.000000 14 H 2.666784 2.503063 1.084038 0.000000 15 H 1.073856 1.824606 3.483131 3.731775 0.000000 16 H 3.288000 3.656787 1.085567 1.752509 4.175692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9664424 2.7522799 2.0040196 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 222.4034909213 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) = -231.690015786 A.U. after 9 cycles Convg = 0.4434D-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 -0.000188218 0.000498357 0.000296514 2 1 0.000020860 -0.000029265 -0.000059734 3 6 0.001370927 -0.000410313 0.000022667 4 1 -0.000031495 -0.000046168 -0.000059245 5 6 -0.001967859 -0.000258642 -0.000370074 6 1 -0.000136730 0.000032663 -0.000026704 7 1 -0.000208091 0.000202732 -0.000040681 8 1 -0.000025859 0.000105679 -0.000047541 9 6 -0.000045142 0.001360537 -0.000746976 10 1 -0.000048074 0.000042343 0.000025543 11 6 0.002222191 -0.001216090 0.000947893 12 1 0.000132474 0.000010735 -0.000046914 13 6 -0.000960817 -0.000199803 -0.000143448 14 1 0.000054059 -0.000082210 0.000102934 15 1 -0.000026737 0.000145422 0.000084769 16 1 -0.000161488 -0.000155978 0.000060997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222191 RMS 0.000603234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000120198 Magnitude of corrector gradient = 0.0025916380 Magnitude of analytic gradient = 0.0041793282 Magnitude of difference = 0.0033064659 Angle between gradients (degrees)= 52.2887 Pt 29 Step number 14 out of a maximum of 50 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 -1.528745 -0.003715 0.277105 2 1 0 -1.914160 0.146682 1.271087 3 6 0 -0.726261 1.140668 -0.289640 4 1 0 -0.676856 1.068653 -1.370399 5 6 0 -1.732102 -1.151424 -0.334004 6 1 0 -1.351031 -1.342281 -1.319599 7 1 0 -1.207405 2.082406 -0.043521 8 1 0 -2.281279 -1.949971 0.127448 9 6 0 1.528467 0.006043 -0.277387 10 1 0 1.912415 0.159123 -1.271536 11 6 0 1.739587 -1.141106 0.334076 12 1 0 1.359635 -1.334399 1.319529 13 6 0 0.719229 1.145127 0.289913 14 1 0 0.670771 1.072587 1.370727 15 1 0 2.293298 -1.936124 -0.127760 16 1 0 1.193038 2.089694 0.043260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076645 0.000000 3 C 1.508242 2.198859 0.000000 4 H 2.142419 3.059150 1.084282 0.000000 5 C 1.316071 2.072328 2.503472 2.667658 0.000000 6 H 2.091125 3.040688 2.759745 2.503936 1.073797 7 H 2.134939 2.444325 1.085791 1.752079 3.288972 8 H 2.092036 2.416328 3.484838 3.732266 1.073411 9 C 3.107104 3.777463 2.524148 2.680907 3.460382 10 H 3.777087 4.594319 2.981638 2.746151 3.984847 11 C 3.461054 3.985756 3.417005 3.691539 3.535401 12 H 3.346655 3.593561 3.614740 4.142181 3.510910 13 C 2.524557 2.982337 1.557351 2.170608 3.416496 14 H 2.681847 2.747562 2.170979 3.054486 3.691358 15 H 4.301875 4.898731 4.314000 4.403936 4.106354 16 H 3.441678 3.864910 2.166836 2.556846 4.382193 6 7 8 9 10 6 H 0.000000 7 H 3.657524 0.000000 8 H 1.824443 4.176422 0.000000 9 C 3.345997 3.442523 4.301633 0.000000 10 H 3.592577 3.865270 4.898214 1.076653 0.000000 11 C 3.510988 4.383876 4.106619 1.316970 2.073272 12 H 3.783222 4.485772 3.880237 2.091753 3.041347 13 C 3.614375 2.168315 4.313824 1.508047 2.198640 14 H 4.142116 2.558785 4.404111 2.142296 3.059027 15 H 3.879983 5.330160 4.581711 2.092695 2.417303 16 H 4.484209 2.402022 5.328870 2.134696 2.444033 11 12 13 14 15 11 C 0.000000 12 H 1.073705 0.000000 13 C 2.503985 2.760123 0.000000 14 H 2.667854 2.504143 1.084329 0.000000 15 H 1.073287 1.824404 3.485148 3.732345 0.000000 16 H 3.289583 3.658009 1.085145 1.751981 4.176965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9625460 2.7540055 2.0043992 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 222.4050652716 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) = -231.690015582 A.U. after 9 cycles Convg = 0.4341D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000406465 -0.000395855 -0.000360197 2 1 0.000041854 0.000039895 0.000092874 3 6 -0.001174954 -0.000341157 -0.000521797 4 1 0.000088825 -0.000070275 0.000027572 5 6 -0.001335326 0.000885035 0.000006661 6 1 -0.000213544 0.000007792 -0.000055616 7 1 0.000214304 -0.000220031 -0.000067678 8 1 -0.000252003 0.000007558 0.000037660 9 6 0.000693274 -0.001416796 0.000901289 10 1 -0.000021674 -0.000020358 -0.000073906 11 6 0.001042548 0.001980592 -0.000646503 12 1 0.000223807 0.000024030 0.000123514 13 6 0.000773660 -0.000530833 0.000639084 14 1 -0.000107791 -0.000033664 -0.000075218 15 1 0.000311035 -0.000034554 -0.000074750 16 1 0.000122450 0.000118622 0.000047009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980592 RMS 0.000563981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000118999 Magnitude of corrector gradient = 0.0026049509 Magnitude of analytic gradient = 0.0039073769 Magnitude of difference = 0.0034035435 Angle between gradients (degrees)= 59.0506 Pt 29 Step number 15 out of a maximum of 50 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 -1.529444 -0.003669 0.276527 2 1 0 -1.914008 0.147017 1.270998 3 6 0 -0.728108 1.140334 -0.290635 4 1 0 -0.676606 1.068080 -1.371088 5 6 0 -1.731983 -1.151042 -0.333988 6 1 0 -1.352421 -1.342063 -1.320126 7 1 0 -1.206406 2.082356 -0.043856 8 1 0 -2.281903 -1.949341 0.127659 9 6 0 1.530057 0.005458 -0.276167 10 1 0 1.914374 0.158763 -1.270341 11 6 0 1.738120 -1.140201 0.333251 12 1 0 1.359524 -1.333923 1.319321 13 6 0 0.721361 1.144564 0.290942 14 1 0 0.669799 1.071675 1.371298 15 1 0 2.293229 -1.935174 -0.128231 16 1 0 1.195278 2.089765 0.045199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076832 0.000000 3 C 1.507500 2.198120 0.000000 4 H 2.142572 3.059434 1.084091 0.000000 5 C 1.315376 2.072214 2.502009 2.667189 0.000000 6 H 2.090917 3.040832 2.758970 2.503620 1.073790 7 H 2.135064 2.444396 1.084930 1.752424 3.288657 8 H 2.091410 2.416049 3.483582 3.732030 1.073691 9 C 3.109036 3.778273 2.527343 2.682794 3.461465 10 H 3.778766 4.595112 2.984295 2.747761 3.986009 11 C 3.460043 3.984261 3.416482 3.689469 3.533686 12 H 3.347107 3.593261 3.615537 4.141708 3.510596 13 C 2.526810 2.983417 1.561797 2.173133 3.417490 14 H 2.681708 2.746108 2.172758 3.055079 3.690126 15 H 4.302019 4.898388 4.314348 4.402744 4.106035 16 H 3.443848 3.865813 2.171086 2.560011 4.383544 6 7 8 9 10 6 H 0.000000 7 H 3.657434 0.000000 8 H 1.824501 4.176205 0.000000 9 C 3.348782 3.443212 4.302947 0.000000 10 H 3.595401 3.865714 4.899719 1.076840 0.000000 11 C 3.510819 4.381474 4.105796 1.314235 2.071202 12 H 3.784361 4.484775 3.880565 2.090120 3.040118 13 C 3.616549 2.169753 4.314916 1.507702 2.198338 14 H 4.142375 2.558180 4.402922 2.142663 3.059516 15 H 3.881129 5.328706 4.582304 2.090543 2.415061 16 H 4.486905 2.403346 5.330287 2.135343 2.444691 11 12 13 14 15 11 C 0.000000 12 H 1.073870 0.000000 13 C 2.501147 2.758207 0.000000 14 H 2.666692 2.503062 1.084039 0.000000 15 H 1.073822 1.824477 3.482996 3.731656 0.000000 16 H 3.287906 3.656774 1.085538 1.752477 4.175609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9663696 2.7525311 2.0041298 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 222.4074430198 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) = -231.690014443 A.U. after 9 cycles Convg = 0.4000D-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 -0.000237647 0.000375009 0.000210386 2 1 0.000030990 -0.000028303 -0.000053834 3 6 0.001281862 -0.000445355 0.000004035 4 1 -0.000031081 -0.000043505 -0.000052552 5 6 -0.001897732 -0.000100200 -0.000308718 6 1 -0.000139732 0.000031946 -0.000029906 7 1 -0.000173658 0.000177658 -0.000042531 8 1 -0.000056085 0.000083176 -0.000034829 9 6 -0.000185479 0.001687238 -0.000915305 10 1 -0.000037137 0.000024592 0.000054185 11 6 0.002302500 -0.001478300 0.001083704 12 1 0.000115266 0.000018295 -0.000034710 13 6 -0.000876343 -0.000202928 -0.000120304 14 1 0.000046910 -0.000078714 0.000104782 15 1 -0.000009239 0.000121266 0.000072187 16 1 -0.000133396 -0.000141875 0.000063409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302500 RMS 0.000632474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000126569 Magnitude of corrector gradient = 0.0025978422 Magnitude of analytic gradient = 0.0043819064 Magnitude of difference = 0.0035715185 Angle between gradients (degrees)= 54.5826 Pt 29 Step number 16 out of a maximum of 50 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 -1.528779 -0.003767 0.277054 2 1 0 -1.914140 0.146612 1.271066 3 6 0 -0.726385 1.140648 -0.289661 4 1 0 -0.676939 1.068714 -1.370409 5 6 0 -1.731898 -1.151423 -0.333972 6 1 0 -1.350860 -1.342264 -1.319590 7 1 0 -1.207386 2.082377 -0.043452 8 1 0 -2.281158 -1.950005 0.127429 9 6 0 1.528332 0.006126 -0.277430 10 1 0 1.912527 0.159080 -1.271467 11 6 0 1.739548 -1.141185 0.334120 12 1 0 1.359490 -1.334383 1.319579 13 6 0 0.719300 1.145195 0.289923 14 1 0 0.670728 1.072629 1.370726 15 1 0 2.293309 -1.936201 -0.127730 16 1 0 1.193244 2.089767 0.043326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076651 0.000000 3 C 1.508206 2.198804 0.000000 4 H 2.142424 3.059139 1.084268 0.000000 5 C 1.315950 2.072258 2.503320 2.667611 0.000000 6 H 2.091053 3.040647 2.759634 2.503911 1.073803 7 H 2.134950 2.444309 1.085741 1.752056 3.288917 8 H 2.091962 2.416280 3.484741 3.732252 1.073457 9 C 3.107005 3.777326 2.524092 2.680843 3.460090 10 H 3.777171 4.594345 2.981824 2.746372 3.984739 11 C 3.461061 3.985690 3.417117 3.691678 3.535166 12 H 3.346565 3.593376 3.614735 4.142217 3.510611 13 C 2.524706 2.982418 1.557544 2.170722 3.416442 14 H 2.681898 2.747542 2.171045 3.054512 3.691208 15 H 4.301919 4.898711 4.314136 4.404105 4.106179 16 H 3.441936 3.865105 2.167183 2.557105 4.382251 6 7 8 9 10 6 H 0.000000 7 H 3.657497 0.000000 8 H 1.824464 4.176397 0.000000 9 C 3.345744 3.442342 4.301462 0.000000 10 H 3.592498 3.865352 4.898177 1.076619 0.000000 11 C 3.510814 4.383872 4.106457 1.317167 2.073287 12 H 3.783024 4.485639 3.880017 2.091868 3.041348 13 C 3.614353 2.168310 4.313863 1.507946 2.198670 14 H 4.142020 2.558672 4.404059 2.142272 3.059054 15 H 3.879853 5.330191 4.581599 2.092901 2.417299 16 H 4.484289 2.402210 5.329006 2.134649 2.444094 11 12 13 14 15 11 C 0.000000 12 H 1.073731 0.000000 13 C 2.504075 2.760135 0.000000 14 H 2.667939 2.504140 1.084324 0.000000 15 H 1.073316 1.824529 3.485246 3.732451 0.000000 16 H 3.289690 3.658041 1.085195 1.752022 4.177059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9623395 2.7541662 2.0044512 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 222.4043000521 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) = -231.690014382 A.U. after 9 cycles Convg = 0.4253D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000355503 -0.000262812 -0.000268800 2 1 0.000033251 0.000039197 0.000085756 3 6 -0.001069458 -0.000305506 -0.000501403 4 1 0.000086641 -0.000072590 0.000020050 5 6 -0.001409642 0.000724318 -0.000064203 6 1 -0.000209414 0.000007944 -0.000048521 7 1 0.000182702 -0.000197229 -0.000065581 8 1 -0.000224651 0.000025805 0.000026269 9 6 0.000817513 -0.001687793 0.001039866 10 1 -0.000034252 -0.000000606 -0.000101320 11 6 0.000978753 0.002192963 -0.000745384 12 1 0.000238889 0.000015586 0.000105078 13 6 0.000686449 -0.000518894 0.000610513 14 1 -0.000098436 -0.000037978 -0.000074366 15 1 0.000295383 -0.000014619 -0.000062900 16 1 0.000081776 0.000092213 0.000044946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192963 RMS 0.000590005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000122907 Magnitude of corrector gradient = 0.0026168305 Magnitude of analytic gradient = 0.0040876762 Magnitude of difference = 0.0036124689 Angle between gradients (degrees)= 60.5852 Pt 29 Step number 17 out of a maximum of 50 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 -1.529336 -0.003628 0.276592 2 1 0 -1.914002 0.147034 1.271018 3 6 0 -0.727982 1.140412 -0.290572 4 1 0 -0.676585 1.068138 -1.371045 5 6 0 -1.731957 -1.151090 -0.334003 6 1 0 -1.352318 -1.342084 -1.320112 7 1 0 -1.206441 2.082408 -0.043809 8 1 0 -2.281747 -1.949409 0.127674 9 6 0 1.530109 0.005378 -0.276147 10 1 0 1.914224 0.158768 -1.270420 11 6 0 1.737944 -1.140184 0.333202 12 1 0 1.359399 -1.333953 1.319254 13 6 0 0.721287 1.144558 0.290891 14 1 0 0.669914 1.071755 1.371269 15 1 0 2.292949 -1.935213 -0.128254 16 1 0 1.195039 2.089717 0.044998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.507538 2.198183 0.000000 4 H 2.142563 3.059433 1.084107 0.000000 5 C 1.315504 2.072284 2.502166 2.667253 0.000000 6 H 2.090996 3.040874 2.759082 2.503673 1.073785 7 H 2.135056 2.444398 1.084975 1.752441 3.288751 8 H 2.091497 2.416102 3.483692 3.732063 1.073652 9 C 3.108988 3.778318 2.527347 2.682864 3.461480 10 H 3.778588 4.595036 2.984121 2.747612 3.985881 11 C 3.459781 3.984111 3.416285 3.689322 3.533482 12 H 3.346894 3.593160 3.615409 4.141616 3.510439 13 C 2.526626 2.983362 1.561569 2.172998 3.417441 14 H 2.681691 2.746230 2.172681 3.055055 3.690255 15 H 4.301719 4.898178 4.314144 4.402588 4.105734 16 H 3.443537 3.865653 2.170667 2.559644 4.383352 6 7 8 9 10 6 H 0.000000 7 H 3.657509 0.000000 8 H 1.824490 4.176270 0.000000 9 C 3.348717 3.443362 4.302849 0.000000 10 H 3.595181 3.865685 4.899515 1.076871 0.000000 11 C 3.510546 4.381397 4.105484 1.314083 2.071220 12 H 3.784141 4.484752 3.880282 2.090037 3.040141 13 C 3.616429 2.169729 4.314798 1.507799 2.198312 14 H 4.142411 2.558237 4.402983 2.142679 3.059473 15 H 3.880760 5.328616 4.581871 2.090381 2.415105 16 H 4.486626 2.403133 5.330048 2.135386 2.444610 11 12 13 14 15 11 C 0.000000 12 H 1.073844 0.000000 13 C 2.501086 2.758213 0.000000 14 H 2.666636 2.503104 1.084046 0.000000 15 H 1.073799 1.824365 3.482930 3.731578 0.000000 16 H 3.287867 3.656810 1.085463 1.752426 4.175582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9662110 2.7528082 2.0042434 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 222.4111978972 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) = -231.690013389 A.U. after 9 cycles Convg = 0.4249D-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 -0.000291076 0.000233153 0.000115510 2 1 0.000038712 -0.000026506 -0.000045769 3 6 0.001160366 -0.000487575 -0.000020566 4 1 -0.000027403 -0.000041091 -0.000044214 5 6 -0.001829917 0.000067465 -0.000235993 6 1 -0.000143804 0.000031155 -0.000034230 7 1 -0.000144432 0.000157379 -0.000043841 8 1 -0.000079454 0.000068711 -0.000025158 9 6 -0.000293957 0.001909092 -0.001029114 10 1 -0.000023564 0.000004527 0.000080856 11 6 0.002361425 -0.001642733 0.001156702 12 1 0.000100741 0.000026164 -0.000017427 13 6 -0.000785862 -0.000229112 -0.000083893 14 1 0.000035859 -0.000073105 0.000101615 15 1 0.000003249 0.000105127 0.000061655 16 1 -0.000080883 -0.000102652 0.000063868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361425 RMS 0.000651727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127098 Magnitude of corrector gradient = 0.0025962873 Magnitude of analytic gradient = 0.0045152980 Magnitude of difference = 0.0037329501 Angle between gradients (degrees)= 55.7554 Pt 29 Step number 18 out of a maximum of 50 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 -1.528834 -0.003817 0.276997 2 1 0 -1.914159 0.146557 1.271034 3 6 0 -0.726528 1.140626 -0.289696 4 1 0 -0.677005 1.068759 -1.370427 5 6 0 -1.731720 -1.151413 -0.333942 6 1 0 -1.350697 -1.342245 -1.319575 7 1 0 -1.207391 2.082356 -0.043411 8 1 0 -2.281010 -1.950033 0.127423 9 6 0 1.528255 0.006183 -0.277445 10 1 0 1.912722 0.159030 -1.271362 11 6 0 1.739486 -1.141234 0.334139 12 1 0 1.359312 -1.334357 1.319600 13 6 0 0.719400 1.145249 0.289947 14 1 0 0.670660 1.072649 1.370729 15 1 0 2.293255 -1.936259 -0.127719 16 1 0 1.193550 2.089844 0.043451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076660 0.000000 3 C 1.508173 2.198754 0.000000 4 H 2.142438 3.059138 1.084250 0.000000 5 C 1.315821 2.072187 2.503160 2.667562 0.000000 6 H 2.090973 3.040605 2.759509 2.503875 1.073810 7 H 2.134972 2.444301 1.085699 1.752045 3.288859 8 H 2.091865 2.416219 3.484620 3.732224 1.073486 9 C 3.106976 3.777262 2.524116 2.680831 3.459863 10 H 3.777333 4.594448 2.982087 2.746654 3.984718 11 C 3.461055 3.985636 3.417204 3.691754 3.534927 12 H 3.346453 3.593199 3.614707 4.142198 3.510292 13 C 2.524892 2.982542 1.557792 2.170862 3.416414 14 H 2.681940 2.747521 2.171121 3.054530 3.691041 15 H 4.301918 4.898670 4.314226 4.404192 4.105963 16 H 3.442286 3.865382 2.167649 2.557467 4.382394 6 7 8 9 10 6 H 0.000000 7 H 3.657462 0.000000 8 H 1.824470 4.176363 0.000000 9 C 3.345543 3.442242 4.301302 0.000000 10 H 3.592501 3.865508 4.898177 1.076591 0.000000 11 C 3.510614 4.383852 4.106248 1.317276 2.073241 12 H 3.782785 4.485499 3.879728 2.091923 3.041308 13 C 3.614346 2.168369 4.313890 1.507863 2.198711 14 H 4.141900 2.558588 4.403950 2.142264 3.059095 15 H 3.879660 5.330188 4.581395 2.093018 2.417222 16 H 4.484448 2.402523 5.329186 2.134630 2.444173 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 C 2.504103 2.760094 0.000000 14 H 2.667993 2.504104 1.084314 0.000000 15 H 1.073331 1.824628 3.485277 3.732518 0.000000 16 H 3.289743 3.658031 1.085282 1.752075 4.177100 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9622333 2.7542731 2.0044851 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 222.4035163413 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) = -231.690013462 A.U. after 9 cycles Convg = 0.4308D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000303301 -0.000116485 -0.000173176 2 1 0.000027265 0.000037525 0.000076868 3 6 -0.000938615 -0.000265508 -0.000474658 4 1 0.000081686 -0.000075089 0.000010486 5 6 -0.001472415 0.000560881 -0.000142859 6 1 -0.000206332 0.000008466 -0.000041614 7 1 0.000156765 -0.000178812 -0.000064326 8 1 -0.000207547 0.000034759 0.000019006 9 6 0.000907463 -0.001852728 0.001124229 10 1 -0.000048411 0.000019728 -0.000125391 11 6 0.000930554 0.002309922 -0.000784784 12 1 0.000252658 0.000007665 0.000084248 13 6 0.000596324 -0.000487793 0.000569892 14 1 -0.000086295 -0.000044428 -0.000068369 15 1 0.000287941 -0.000004090 -0.000054497 16 1 0.000022260 0.000045988 0.000044946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309922 RMS 0.000602693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000121122 Magnitude of corrector gradient = 0.0026201321 Magnitude of analytic gradient = 0.0041755790 Magnitude of difference = 0.0037117348 Angle between gradients (degrees)= 61.2530 Pt 29 Step number 19 out of a maximum of 50 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 -1.529226 -0.003589 0.276656 2 1 0 -1.913991 0.147042 1.271036 3 6 0 -0.727846 1.140483 -0.290498 4 1 0 -0.676590 1.068214 -1.370997 5 6 0 -1.731922 -1.151143 -0.334020 6 1 0 -1.352181 -1.342112 -1.320090 7 1 0 -1.206449 2.082446 -0.043728 8 1 0 -2.281631 -1.949484 0.127668 9 6 0 1.530119 0.005327 -0.276150 10 1 0 1.914042 0.158784 -1.270513 11 6 0 1.737808 -1.140192 0.333182 12 1 0 1.359275 -1.333995 1.319203 13 6 0 0.721191 1.144563 0.290828 14 1 0 0.670053 1.071859 1.371236 15 1 0 2.292750 -1.935270 -0.128247 16 1 0 1.194724 2.089664 0.044743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076813 0.000000 3 C 1.507573 2.198239 0.000000 4 H 2.142547 3.059421 1.084125 0.000000 5 C 1.315633 2.072351 2.502322 2.667319 0.000000 6 H 2.091073 3.040913 2.759191 2.503735 1.073782 7 H 2.135035 2.444383 1.085012 1.752444 3.288843 8 H 2.091606 2.416169 3.483821 3.732111 1.073632 9 C 3.108901 3.778328 2.527289 2.682906 3.461457 10 H 3.778385 4.594937 2.983912 2.747460 3.985722 11 C 3.459562 3.983990 3.416124 3.689255 3.533313 12 H 3.346688 3.593057 3.615281 4.141562 3.510282 13 C 2.526426 2.983293 1.561302 2.172851 3.417376 14 H 2.681701 2.746381 2.172600 3.055045 3.690409 15 H 4.301492 4.898029 4.313998 4.402536 4.105506 16 H 3.443166 3.865447 2.170162 2.559198 4.383098 6 7 8 9 10 6 H 0.000000 7 H 3.657587 0.000000 8 H 1.824495 4.176344 0.000000 9 C 3.348590 3.443436 4.302766 0.000000 10 H 3.594907 3.865610 4.899324 1.076895 0.000000 11 C 3.510286 4.381336 4.105250 1.314015 2.071289 12 H 3.783903 4.484707 3.880049 2.090006 3.040195 13 C 3.616280 2.169643 4.314706 1.507875 2.198281 14 H 4.142454 2.558255 4.403114 2.142682 3.059420 15 H 3.880444 5.328563 4.581556 2.090311 2.415213 16 H 4.486266 2.402813 5.329788 2.135398 2.444507 11 12 13 14 15 11 C 0.000000 12 H 1.073817 0.000000 13 C 2.501081 2.758252 0.000000 14 H 2.666614 2.503172 1.084058 0.000000 15 H 1.073791 1.824286 3.482928 3.731544 0.000000 16 H 3.287874 3.656880 1.085361 1.752367 4.175606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9659897 2.7530937 2.0043546 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 222.4145185598 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) = -231.690012614 A.U. after 9 cycles Convg = 0.4194D-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 -0.000343989 0.000084675 0.000020414 2 1 0.000043675 -0.000023486 -0.000035979 3 6 0.001021840 -0.000530287 -0.000048692 4 1 -0.000020854 -0.000039193 -0.000034467 5 6 -0.001770958 0.000228684 -0.000158823 6 1 -0.000148711 0.000030109 -0.000038479 7 1 -0.000121593 0.000142083 -0.000044672 8 1 -0.000093209 0.000064577 -0.000020178 9 6 -0.000366166 0.002025068 -0.001088566 10 1 -0.000009363 -0.000014360 0.000102480 11 6 0.002399647 -0.001716451 0.001173146 12 1 0.000090116 0.000033125 0.000001322 13 6 -0.000696230 -0.000269205 -0.000040106 14 1 0.000022522 -0.000066569 0.000094292 15 1 0.000008305 0.000099660 0.000055403 16 1 -0.000015034 -0.000048431 0.000062904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399647 RMS 0.000659263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000122449 Magnitude of corrector gradient = 0.0025880783 Magnitude of analytic gradient = 0.0045675054 Magnitude of difference = 0.0037832492 Angle between gradients (degrees)= 55.9217 Pt 29 Step number 20 out of a maximum of 50 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 -1.528901 -0.003864 0.276943 2 1 0 -1.914207 0.146518 1.270999 3 6 0 -0.726677 1.140606 -0.289737 4 1 0 -0.677053 1.068792 -1.370447 5 6 0 -1.731568 -1.151397 -0.333913 6 1 0 -1.350547 -1.342226 -1.319555 7 1 0 -1.207415 2.082344 -0.043387 8 1 0 -2.280833 -1.950059 0.127429 9 6 0 1.528228 0.006213 -0.277437 10 1 0 1.912956 0.158982 -1.271244 11 6 0 1.739406 -1.141255 0.334137 12 1 0 1.359120 -1.334327 1.319597 13 6 0 0.719516 1.145289 0.289978 14 1 0 0.670582 1.072658 1.370733 15 1 0 2.293137 -1.936303 -0.127725 16 1 0 1.193894 2.089919 0.043597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076672 0.000000 3 C 1.508145 2.198712 0.000000 4 H 2.142459 3.059147 1.084230 0.000000 5 C 1.315695 2.072121 2.503005 2.667517 0.000000 6 H 2.090892 3.040567 2.759383 2.503836 1.073817 7 H 2.135000 2.444297 1.085665 1.752045 3.288803 8 H 2.091753 2.416155 3.484485 3.732185 1.073493 9 C 3.107004 3.777260 2.524201 2.680860 3.459700 10 H 3.777536 4.594598 2.982382 2.746951 3.984751 11 C 3.461035 3.985594 3.417261 3.691774 3.534694 12 H 3.346331 3.593040 3.614665 4.142140 3.509974 13 C 2.525095 2.982690 1.558065 2.171006 3.416405 14 H 2.681978 2.747511 2.171201 3.054539 3.690877 15 H 4.301866 4.898603 4.314266 4.404201 4.105709 16 H 3.442672 3.865697 2.168156 2.557863 4.382576 6 7 8 9 10 6 H 0.000000 7 H 3.657427 0.000000 8 H 1.824460 4.176323 0.000000 9 C 3.345392 3.442214 4.301146 0.000000 10 H 3.592550 3.865704 4.898183 1.076572 0.000000 11 C 3.510399 4.383820 4.105997 1.317309 2.073159 12 H 3.782524 4.485362 3.879388 2.091928 3.041244 13 C 3.614345 2.168472 4.313896 1.507802 2.198753 14 H 4.141773 2.558530 4.403802 2.142271 3.059141 15 H 3.879410 5.330150 4.581102 2.093053 2.417104 16 H 4.484639 2.402896 5.329369 2.134636 2.444253 11 12 13 14 15 11 C 0.000000 12 H 1.073790 0.000000 13 C 2.504079 2.760019 0.000000 14 H 2.668020 2.504052 1.084298 0.000000 15 H 1.073329 1.824692 3.485250 3.732547 0.000000 16 H 3.289754 3.657996 1.085386 1.752132 4.177098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9622052 2.7543403 2.0045064 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 222.4029043064 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) = -231.690012774 A.U. after 9 cycles Convg = 0.4239D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000253646 0.000031484 -0.000080779 2 1 0.000023981 0.000034688 0.000066668 3 6 -0.000798989 -0.000226543 -0.000444209 4 1 0.000074621 -0.000077530 -0.000000351 5 6 -0.001520340 0.000407546 -0.000222401 6 1 -0.000204027 0.000009482 -0.000035974 7 1 0.000137213 -0.000165169 -0.000064041 8 1 -0.000201624 0.000033993 0.000016592 9 6 0.000962296 -0.001920188 0.001158856 10 1 -0.000062307 0.000037530 -0.000143550 11 6 0.000897390 0.002344919 -0.000775770 12 1 0.000263842 0.000001303 0.000064443 13 6 0.000509797 -0.000446479 0.000523588 14 1 -0.000073110 -0.000051730 -0.000058922 15 1 0.000289428 -0.000003627 -0.000050747 16 1 -0.000044525 -0.000009680 0.000046596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344919 RMS 0.000602702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000115096 Magnitude of corrector gradient = 0.0026168116 Magnitude of analytic gradient = 0.0041756403 Magnitude of difference = 0.0037097763 Angle between gradients (degrees)= 61.2206 Pt 29 Step number 21 out of a maximum of 50 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 -1.529120 -0.003554 0.276715 2 1 0 -1.913977 0.147039 1.271050 3 6 0 -0.727713 1.140545 -0.290420 4 1 0 -0.676619 1.068303 -1.370947 5 6 0 -1.731876 -1.151197 -0.334038 6 1 0 -1.352021 -1.342143 -1.320066 7 1 0 -1.206437 2.082473 -0.043625 8 1 0 -2.281555 -1.949562 0.127645 9 6 0 1.530096 0.005302 -0.276171 10 1 0 1.913861 0.158801 -1.270604 11 6 0 1.737704 -1.140220 0.333184 12 1 0 1.359151 -1.334041 1.319166 13 6 0 0.721087 1.144575 0.290758 14 1 0 0.670199 1.071976 1.371200 15 1 0 2.292626 -1.935338 -0.128219 16 1 0 1.194390 2.089615 0.044471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076799 0.000000 3 C 1.507600 2.198287 0.000000 4 H 2.142528 3.059401 1.084144 0.000000 5 C 1.315757 2.072411 2.502465 2.667382 0.000000 6 H 2.091147 3.040944 2.759288 2.503798 1.073779 7 H 2.135005 2.444358 1.085040 1.752436 3.288928 8 H 2.091729 2.416242 3.483959 3.732172 1.073631 9 C 3.108788 3.778310 2.527189 2.682928 3.461402 10 H 3.778184 4.594833 2.983705 2.747335 3.985555 11 C 3.459384 3.983893 3.415999 3.689253 3.533170 12 H 3.346492 3.592949 3.615155 4.141537 3.510123 13 C 2.526228 2.983222 1.561027 2.172709 3.417304 14 H 2.681728 2.746544 2.172519 3.055046 3.690569 15 H 4.301338 4.897934 4.313910 4.402574 4.105345 16 H 3.442789 3.865235 2.169646 2.558742 4.382826 6 7 8 9 10 6 H 0.000000 7 H 3.657661 0.000000 8 H 1.824516 4.176424 0.000000 9 C 3.348421 3.443448 4.302702 0.000000 10 H 3.594616 3.865521 4.899164 1.076910 0.000000 11 C 3.510043 4.381289 4.105084 1.314014 2.071382 12 H 3.783658 4.484641 3.879862 2.090014 3.040261 13 C 3.616116 2.169519 4.314643 1.507928 2.198251 14 H 4.142494 2.558240 4.403291 2.142673 3.059365 15 H 3.880185 5.328546 4.581354 2.090317 2.415353 16 H 4.485881 2.402454 5.329546 2.135385 2.444402 11 12 13 14 15 11 C 0.000000 12 H 1.073793 0.000000 13 C 2.501119 2.758312 0.000000 14 H 2.666619 2.503254 1.084074 0.000000 15 H 1.073799 1.824242 3.482979 3.731550 0.000000 16 H 3.287914 3.656967 1.085253 1.752306 4.175666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9657318 2.7533736 2.0044589 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 222.4172840165 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) = -231.690012036 A.U. after 9 cycles Convg = 0.4085D-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 -0.000393116 -0.000061026 -0.000068697 2 1 0.000046041 -0.000019296 -0.000025102 3 6 0.000881904 -0.000567974 -0.000078424 4 1 -0.000012464 -0.000037891 -0.000023916 5 6 -0.001724321 0.000373613 -0.000082662 6 1 -0.000154020 0.000028733 -0.000041904 7 1 -0.000105074 0.000131234 -0.000045054 8 1 -0.000096994 0.000070417 -0.000020206 9 6 -0.000404529 0.002051258 -0.001102239 10 1 0.000003839 -0.000029606 0.000117340 11 6 0.002420681 -0.001718656 0.001146902 12 1 0.000083514 0.000038401 0.000018700 13 6 -0.000612428 -0.000313443 0.000005556 14 1 0.000008752 -0.000060234 0.000084469 15 1 0.000005604 0.000104632 0.000054139 16 1 0.000052611 0.000009840 0.000061099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420681 RMS 0.000656840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000114693 Magnitude of corrector gradient = 0.0025763379 Magnitude of analytic gradient = 0.0045507243 Magnitude of difference = 0.0037422745 Angle between gradients (degrees)= 55.3199 Pt 29 Step number 22 out of a maximum of 50 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 -1.528972 -0.003905 0.276893 2 1 0 -1.914272 0.146497 1.270964 3 6 0 -0.726818 1.140590 -0.289780 4 1 0 -0.677084 1.068816 -1.370468 5 6 0 -1.731441 -1.151379 -0.333887 6 1 0 -1.350411 -1.342210 -1.319530 7 1 0 -1.207450 2.082340 -0.043375 8 1 0 -2.280634 -1.950082 0.127445 9 6 0 1.528238 0.006222 -0.277415 10 1 0 1.913189 0.158942 -1.271132 11 6 0 1.739315 -1.141257 0.334119 12 1 0 1.358931 -1.334298 1.319574 13 6 0 0.719634 1.145317 0.290011 14 1 0 0.670510 1.072660 1.370739 15 1 0 2.292968 -1.936335 -0.127746 16 1 0 1.194226 2.089985 0.043738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076687 0.000000 3 C 1.508124 2.198679 0.000000 4 H 2.142485 3.059161 1.084209 0.000000 5 C 1.315577 2.072066 2.502865 2.667478 0.000000 6 H 2.090816 3.040534 2.759266 2.503800 1.073822 7 H 2.135032 2.444293 1.085640 1.752054 3.288754 8 H 2.091636 2.416092 3.484347 3.732140 1.073484 9 C 3.107071 3.777305 2.524326 2.680917 3.459586 10 H 3.777747 4.594765 2.982670 2.747226 3.984808 11 C 3.461003 3.985560 3.417292 3.691750 3.534470 12 H 3.346209 3.592907 3.614615 4.142058 3.509671 13 C 2.525294 2.982846 1.558334 2.171143 3.416406 14 H 2.682016 2.747514 2.171282 3.054544 3.690728 15 H 4.301772 4.898515 4.314259 4.404146 4.105425 16 H 3.443043 3.866005 2.168640 2.558235 4.382759 6 7 8 9 10 6 H 0.000000 7 H 3.657397 0.000000 8 H 1.824434 4.176282 0.000000 9 C 3.345280 3.442242 4.300994 0.000000 10 H 3.592616 3.865906 4.898179 1.076562 0.000000 11 C 3.510177 4.383777 4.105716 1.317283 2.073061 12 H 3.782257 4.485238 3.879020 2.091897 3.041172 13 C 3.614347 2.168597 4.313877 1.507763 2.198790 14 H 4.141651 2.558497 4.403636 2.142288 3.059186 15 H 3.879117 5.330084 4.580737 2.093022 2.416972 16 H 4.484824 2.403268 5.329523 2.134660 2.444324 11 12 13 14 15 11 C 0.000000 12 H 1.073815 0.000000 13 C 2.504020 2.759926 0.000000 14 H 2.668025 2.503995 1.084281 0.000000 15 H 1.073313 1.824721 3.485180 3.732543 0.000000 16 H 3.289737 3.657951 1.085489 1.752187 4.177068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9622289 2.7543848 2.0045218 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 222.4026021084 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) = -231.690012241 A.U. after 9 cycles Convg = 0.4106D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000208887 0.000172598 0.000003538 2 1 0.000023052 0.000030797 0.000055693 3 6 -0.000664187 -0.000193029 -0.000412292 4 1 0.000066487 -0.000079655 -0.000011486 5 6 -0.001553683 0.000271886 -0.000297826 6 1 -0.000202132 0.000010964 -0.000032060 7 1 0.000123555 -0.000155781 -0.000064610 8 1 -0.000205445 0.000024931 0.000018667 9 6 0.000986062 -0.001909434 0.001153578 10 1 -0.000074619 0.000050976 -0.000154730 11 6 0.000877689 0.002318184 -0.000732759 12 1 0.000271844 -0.000003016 0.000047762 13 6 0.000430564 -0.000403581 0.000476835 14 1 -0.000060462 -0.000058695 -0.000048000 15 1 0.000298533 -0.000011975 -0.000051619 16 1 -0.000108369 -0.000065171 0.000049310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318184 RMS 0.000592957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106820 Magnitude of corrector gradient = 0.0026096817 Magnitude of analytic gradient = 0.0041081250 Magnitude of difference = 0.0036305357 Angle between gradients (degrees)= 60.6598 Pt 29 Step number 23 out of a maximum of 50 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 -1.529023 -0.003523 0.276766 2 1 0 -1.913965 0.147026 1.271059 3 6 0 -0.727592 1.140598 -0.290343 4 1 0 -0.676666 1.068397 -1.370899 5 6 0 -1.731821 -1.151251 -0.334056 6 1 0 -1.351848 -1.342172 -1.320042 7 1 0 -1.206414 2.082490 -0.043511 8 1 0 -2.281510 -1.949639 0.127610 9 6 0 1.530048 0.005297 -0.276202 10 1 0 1.913703 0.158813 -1.270681 11 6 0 1.737625 -1.140261 0.333201 12 1 0 1.359025 -1.334084 1.319143 13 6 0 0.720985 1.144593 0.290688 14 1 0 0.670335 1.072096 1.371164 15 1 0 2.292564 -1.935412 -0.128174 16 1 0 1.194084 2.089573 0.044210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076783 0.000000 3 C 1.507619 2.198326 0.000000 4 H 2.142505 3.059375 1.084162 0.000000 5 C 1.315869 2.072460 2.502590 2.667439 0.000000 6 H 2.091212 3.040968 2.759369 2.503857 1.073777 7 H 2.134971 2.444328 1.085061 1.752420 3.289004 8 H 2.091854 2.416313 3.484094 3.732238 1.073647 9 C 3.108660 3.778270 2.527063 2.682933 3.461320 10 H 3.778003 4.594738 2.983521 2.747252 3.985395 11 C 3.459241 3.983816 3.415906 3.689299 3.533045 12 H 3.346306 3.592834 3.615033 4.141531 3.509961 13 C 2.526045 2.983158 1.560766 2.172580 3.417230 14 H 2.681760 2.746704 2.172440 3.055050 3.690718 15 H 4.301244 4.897885 4.313870 4.402676 4.105237 16 H 3.442447 3.865050 2.169174 2.558327 4.382572 6 7 8 9 10 6 H 0.000000 7 H 3.657730 0.000000 8 H 1.824550 4.176503 0.000000 9 C 3.348223 3.443414 4.302652 0.000000 10 H 3.594331 3.865438 4.899041 1.076915 0.000000 11 C 3.509818 4.381255 4.104974 1.314063 2.071481 12 H 3.783410 4.484560 3.879711 2.090051 3.040328 13 C 3.615949 2.169380 4.314609 1.507960 2.198228 14 H 4.142524 2.558200 4.403488 2.142657 3.059312 15 H 3.879977 5.328560 4.581242 2.090381 2.415499 16 H 4.485513 2.402111 5.329347 2.135355 2.444304 11 12 13 14 15 11 C 0.000000 12 H 1.073773 0.000000 13 C 2.501184 2.758379 0.000000 14 H 2.666645 2.503338 1.084089 0.000000 15 H 1.073820 1.824231 3.483064 3.731588 0.000000 16 H 3.287975 3.657060 1.085154 1.752249 4.175749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9654576 2.7536388 2.0045539 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 222.4194676394 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) = -231.690011579 A.U. after 9 cycles Convg = 0.3870D-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 -0.000436674 -0.000197317 -0.000148264 2 1 0.000046281 -0.000014201 -0.000013688 3 6 0.000751343 -0.000597246 -0.000108460 4 1 -0.000003427 -0.000037214 -0.000013443 5 6 -0.001690096 0.000497919 -0.000011549 6 1 -0.000159435 0.000027056 -0.000044146 7 1 -0.000093860 0.000123825 -0.000045044 8 1 -0.000092465 0.000083992 -0.000024444 9 6 -0.000414393 0.002008438 -0.001080768 10 1 0.000015006 -0.000040095 0.000125067 11 6 0.002427833 -0.001669078 0.001092138 12 1 0.000080582 0.000041701 0.000033048 13 6 -0.000536583 -0.000354456 0.000049407 14 1 -0.000003964 -0.000054905 0.000073911 15 1 -0.000003423 0.000117924 0.000057326 16 1 0.000113274 0.000063656 0.000058909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427833 RMS 0.000647094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105583 Magnitude of corrector gradient = 0.0025636322 Magnitude of analytic gradient = 0.0044831977 Magnitude of difference = 0.0036348827 Angle between gradients (degrees)= 54.1608 Pt 29 Step number 24 out of a maximum of 50 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 -1.529039 -0.003939 0.276850 2 1 0 -1.914346 0.146491 1.270931 3 6 0 -0.726945 1.140580 -0.289821 4 1 0 -0.677100 1.068834 -1.370486 5 6 0 -1.731334 -1.151361 -0.333862 6 1 0 -1.350289 -1.342199 -1.319502 7 1 0 -1.207487 2.082342 -0.043369 8 1 0 -2.280425 -1.950105 0.127469 9 6 0 1.528274 0.006214 -0.277383 10 1 0 1.913398 0.158914 -1.271035 11 6 0 1.739215 -1.141245 0.334090 12 1 0 1.358754 -1.334274 1.319538 13 6 0 0.719747 1.145334 0.290045 14 1 0 0.670451 1.072660 1.370747 15 1 0 2.292765 -1.936358 -0.127776 16 1 0 1.194514 2.090040 0.043858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076702 0.000000 3 C 1.508110 2.198654 0.000000 4 H 2.142513 3.059180 1.084191 0.000000 5 C 1.315473 2.072022 2.502744 2.667446 0.000000 6 H 2.090748 3.040510 2.759164 2.503770 1.073825 7 H 2.135065 2.444289 1.085622 1.752070 3.288713 8 H 2.091520 2.416037 3.484216 3.732092 1.073461 9 C 3.107160 3.777378 2.524471 2.680991 3.459511 10 H 3.777941 4.594929 2.982928 2.747458 3.984869 11 C 3.460957 3.985529 3.417299 3.691695 3.534256 12 H 3.346093 3.592800 3.614565 4.141964 3.509392 13 C 2.525478 2.982997 1.558584 2.171267 3.416411 14 H 2.682057 2.747531 2.171363 3.054550 3.690601 15 H 4.301645 4.898410 4.314215 4.404045 4.105126 16 H 3.443366 3.866277 2.169060 2.558548 4.382914 6 7 8 9 10 6 H 0.000000 7 H 3.657374 0.000000 8 H 1.824398 4.176243 0.000000 9 C 3.345199 3.442305 4.300846 0.000000 10 H 3.592679 3.866092 4.898155 1.076560 0.000000 11 C 3.509955 4.383724 4.105417 1.317215 2.072964 12 H 3.781998 4.485128 3.878646 2.091842 3.041104 13 C 3.614347 2.168727 4.313838 1.507742 2.198818 14 H 4.141542 2.558483 4.403466 2.142312 3.059226 15 H 3.878798 5.329994 4.580327 2.092944 2.416842 16 H 4.484978 2.403597 5.329630 2.134695 2.444378 11 12 13 14 15 11 C 0.000000 12 H 1.073833 0.000000 13 C 2.503937 2.759827 0.000000 14 H 2.668012 2.503940 1.084264 0.000000 15 H 1.073286 1.824719 3.485081 3.732514 0.000000 16 H 3.289701 3.657904 1.085578 1.752238 4.177020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9622830 2.7544206 2.0045367 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 222.4026765481 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) = -231.690011804 A.U. after 8 cycles Convg = 0.8425D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000170213 0.000301399 0.000077237 2 1 0.000023909 0.000026110 0.000044413 3 6 -0.000542236 -0.000167805 -0.000380456 4 1 0.000058305 -0.000081251 -0.000021958 5 6 -0.001574892 0.000156945 -0.000365836 6 1 -0.000200360 0.000012784 -0.000029907 7 1 0.000114517 -0.000149513 -0.000065783 8 1 -0.000216317 0.000010027 0.000024163 9 6 0.000984521 -0.001840374 0.001118411 10 1 -0.000084587 0.000059479 -0.000159034 11 6 0.000870041 0.002247784 -0.000668228 12 1 0.000276622 -0.000005267 0.000035047 13 6 0.000359634 -0.000365356 0.000432851 14 1 -0.000049451 -0.000064518 -0.000037221 15 1 0.000312857 -0.000026794 -0.000056227 16 1 -0.000162351 -0.000113651 0.000052528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247784 RMS 0.000576493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097651 Magnitude of corrector gradient = 0.0026007563 Magnitude of analytic gradient = 0.0039940585 Magnitude of difference = 0.0034967859 Angle between gradients (degrees)= 59.6767 Pt 29 Step number 25 out of a maximum of 50 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 -1.528937 -0.003498 0.276810 2 1 0 -1.913956 0.147003 1.271061 3 6 0 -0.727489 1.140640 -0.290270 4 1 0 -0.676723 1.068492 -1.370853 5 6 0 -1.731759 -1.151302 -0.334073 6 1 0 -1.351668 -1.342199 -1.320018 7 1 0 -1.206391 2.082500 -0.043395 8 1 0 -2.281485 -1.949715 0.127567 9 6 0 1.529982 0.005307 -0.276240 10 1 0 1.913578 0.158817 -1.270740 11 6 0 1.737566 -1.140310 0.333228 12 1 0 1.358896 -1.334122 1.319130 13 6 0 0.720891 1.144618 0.290619 14 1 0 0.670454 1.072213 1.371126 15 1 0 2.292545 -1.935488 -0.128122 16 1 0 1.193831 2.089542 0.043978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076767 0.000000 3 C 1.507631 2.198357 0.000000 4 H 2.142481 3.059347 1.084179 0.000000 5 C 1.315966 2.072498 2.502693 2.667489 0.000000 6 H 2.091268 3.040984 2.759434 2.503910 1.073778 7 H 2.134936 2.444298 1.085077 1.752400 3.289069 8 H 2.091975 2.416378 3.484220 3.732305 1.073673 9 C 3.108525 3.778218 2.526926 2.682925 3.461220 10 H 3.777852 4.594661 2.983376 2.747215 3.985252 11 C 3.459128 3.983756 3.415842 3.689375 3.532934 12 H 3.346128 3.592715 3.614916 4.141535 3.509793 13 C 2.525884 2.983106 1.560529 2.172466 3.417159 14 H 2.681791 2.746853 2.172363 3.055053 3.690846 15 H 4.301195 4.897870 4.313868 4.402820 4.105165 16 H 3.442164 3.864910 2.168780 2.557980 4.382359 6 7 8 9 10 6 H 0.000000 7 H 3.657791 0.000000 8 H 1.824593 4.176578 0.000000 9 C 3.348008 3.443353 4.302610 0.000000 10 H 3.594066 3.865377 4.898951 1.076912 0.000000 11 C 3.509608 4.381236 4.104900 1.314146 2.071575 12 H 3.783163 4.484470 3.879582 2.090107 3.040388 13 C 3.615786 2.169240 4.314597 1.507974 2.198214 14 H 4.142538 2.558142 4.403684 2.142637 3.059265 15 H 3.879806 5.328598 4.581193 2.090485 2.415637 16 H 4.485187 2.401822 5.329203 2.135315 2.444221 11 12 13 14 15 11 C 0.000000 12 H 1.073758 0.000000 13 C 2.501267 2.758449 0.000000 14 H 2.666687 2.503419 1.084104 0.000000 15 H 1.073850 1.824247 3.483173 3.731647 0.000000 16 H 3.288048 3.657149 1.085074 1.752200 4.175842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9651796 2.7538841 2.0046380 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 222.4210853354 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) = -231.690011201 A.U. after 8 cycles Convg = 0.8943D-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 -0.000473827 -0.000319753 -0.000216616 2 1 0.000044993 -0.000008502 -0.000002150 3 6 0.000635654 -0.000616551 -0.000137831 4 1 0.000005279 -0.000037203 -0.000003938 5 6 -0.001666029 0.000600754 0.000051541 6 1 -0.000164892 0.000025182 -0.000045044 7 1 -0.000086474 0.000118660 -0.000044743 8 1 -0.000082359 0.000102301 -0.000031533 9 6 -0.000401615 0.001915265 -0.001033415 10 1 0.000023609 -0.000045703 0.000126140 11 6 0.002422940 -0.001582991 0.001020091 12 1 0.000080898 0.000043092 0.000043714 13 6 -0.000468788 -0.000387890 0.000089424 14 1 -0.000014713 -0.000051036 0.000063980 15 1 -0.000016341 0.000136601 0.000063718 16 1 0.000161664 0.000107775 0.000056662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422940 RMS 0.000632188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096030 Magnitude of corrector gradient = 0.0025513222 Magnitude of analytic gradient = 0.0043799295 Magnitude of difference = 0.0034808147 Angle between gradients (degrees)= 52.5917 Pt 29 Step number 26 out of a maximum of 50 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 -1.529099 -0.003966 0.276815 2 1 0 -1.914419 0.146498 1.270903 3 6 0 -0.727054 1.140575 -0.289859 4 1 0 -0.677107 1.068848 -1.370504 5 6 0 -1.731242 -1.151344 -0.333839 6 1 0 -1.350179 -1.342191 -1.319471 7 1 0 -1.207520 2.082349 -0.043365 8 1 0 -2.280216 -1.950125 0.127498 9 6 0 1.528328 0.006193 -0.277346 10 1 0 1.913572 0.158897 -1.270957 11 6 0 1.739110 -1.141223 0.334054 12 1 0 1.358593 -1.334256 1.319494 13 6 0 0.719849 1.145343 0.290078 14 1 0 0.670410 1.072659 1.370758 15 1 0 2.292544 -1.936374 -0.127812 16 1 0 1.194738 2.090080 0.043949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076718 0.000000 3 C 1.508102 2.198637 0.000000 4 H 2.142540 3.059199 1.084174 0.000000 5 C 1.315384 2.071991 2.502643 2.667420 0.000000 6 H 2.090690 3.040493 2.759079 2.503746 1.073825 7 H 2.135098 2.444285 1.085608 1.752090 3.288683 8 H 2.091413 2.415990 3.484097 3.732046 1.073432 9 C 3.107258 3.777468 2.524624 2.681078 3.459462 10 H 3.778108 4.595075 2.983144 2.747642 3.984920 11 C 3.460898 3.985496 3.417284 3.691618 3.534052 12 H 3.345985 3.592715 3.614516 4.141869 3.509137 13 C 2.525640 2.983132 1.558806 2.171376 3.416415 14 H 2.682103 2.747560 2.171443 3.054560 3.690498 15 H 4.301497 4.898295 4.314145 4.403916 4.104822 16 H 3.443623 3.866495 2.169394 2.558788 4.383025 6 7 8 9 10 6 H 0.000000 7 H 3.657359 0.000000 8 H 1.824355 4.176209 0.000000 9 C 3.345141 3.442388 4.300707 0.000000 10 H 3.592728 3.866246 4.898112 1.076566 0.000000 11 C 3.509735 4.383662 4.105114 1.317119 2.072875 12 H 3.781752 4.485032 3.878283 2.091772 3.041044 13 C 3.614345 2.168852 4.313785 1.507736 2.198835 14 H 4.141451 2.558484 4.403307 2.142339 3.059259 15 H 3.878471 5.329889 4.579902 2.092834 2.416726 16 H 4.485087 2.403856 5.329685 2.134736 2.444416 11 12 13 14 15 11 C 0.000000 12 H 1.073847 0.000000 13 C 2.503839 2.759729 0.000000 14 H 2.667986 2.503890 1.084249 0.000000 15 H 1.073254 1.824693 3.484965 3.732467 0.000000 16 H 3.289654 3.657861 1.085646 1.752280 4.176963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9623533 2.7544568 2.0045545 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 222.4031412544 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) = -231.690011432 A.U. after 9 cycles Convg = 0.3822D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000138105 0.000414470 0.000139239 2 1 0.000025947 0.000020924 0.000033253 3 6 -0.000436387 -0.000152189 -0.000349801 4 1 0.000050838 -0.000082189 -0.000030992 5 6 -0.001587246 0.000062912 -0.000424238 6 1 -0.000198545 0.000014805 -0.000029378 7 1 0.000108575 -0.000145048 -0.000067279 8 1 -0.000231154 -0.000007902 0.000031709 9 6 0.000963198 -0.001729811 0.001061682 10 1 -0.000091906 0.000063271 -0.000157242 11 6 0.000873667 0.002147070 -0.000591495 12 1 0.000278426 -0.000005658 0.000026351 13 6 0.000296534 -0.000335317 0.000393239 14 1 -0.000040656 -0.000068813 -0.000027614 15 1 0.000329633 -0.000045262 -0.000063240 16 1 -0.000202819 -0.000151263 0.000055805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147070 RMS 0.000555728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000088222 Magnitude of corrector gradient = 0.0025909478 Magnitude of analytic gradient = 0.0038501968 Magnitude of difference = 0.0033252419 Angle between gradients (degrees)= 58.3137 Pt 29 Step number 27 out of a maximum of 50 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 -1.528864 -0.003480 0.276845 2 1 0 -1.913954 0.146972 1.271059 3 6 0 -0.727405 1.140675 -0.290202 4 1 0 -0.676786 1.068585 -1.370810 5 6 0 -1.731691 -1.151349 -0.334088 6 1 0 -1.351484 -1.342223 -1.319995 7 1 0 -1.206374 2.082504 -0.043283 8 1 0 -2.281467 -1.949787 0.127522 9 6 0 1.529905 0.005330 -0.276283 10 1 0 1.913491 0.158812 -1.270779 11 6 0 1.737523 -1.140363 0.333261 12 1 0 1.358765 -1.334154 1.319123 13 6 0 0.720807 1.144648 0.290553 14 1 0 0.670550 1.072325 1.371087 15 1 0 2.292552 -1.935564 -0.128066 16 1 0 1.193644 2.089525 0.043781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076750 0.000000 3 C 1.507637 2.198381 0.000000 4 H 2.142459 3.059318 1.084193 0.000000 5 C 1.316048 2.072524 2.502777 2.667532 0.000000 6 H 2.091314 3.040992 2.759480 2.503957 1.073779 7 H 2.134903 2.444268 1.085090 1.752376 3.289123 8 H 2.092086 2.416432 3.484331 3.732369 1.073704 9 C 3.108391 3.778159 2.526786 2.682906 3.461106 10 H 3.777736 4.594607 2.983273 2.747221 3.985130 11 C 3.459042 3.983714 3.415803 3.689472 3.532835 12 H 3.345958 3.592594 3.614804 4.141541 3.509622 13 C 2.525748 2.983071 1.560323 2.172367 3.417093 14 H 2.681817 2.746988 2.172286 3.055049 3.690950 15 H 4.301177 4.897877 4.313893 4.402986 4.105115 16 H 3.441953 3.864827 2.168477 2.557713 4.382195 6 7 8 9 10 6 H 0.000000 7 H 3.657841 0.000000 8 H 1.824639 4.176646 0.000000 9 C 3.347781 3.443278 4.302568 0.000000 10 H 3.593827 3.865345 4.898889 1.076903 0.000000 11 C 3.509412 4.381231 4.104848 1.314253 2.071658 12 H 3.782917 4.484377 3.879459 2.090174 3.040438 13 C 3.615630 2.169111 4.314598 1.507975 2.198210 14 H 4.142534 2.558075 4.403865 2.142614 3.059226 15 H 3.879658 5.328652 4.581176 2.090614 2.415759 16 H 4.484914 2.401607 5.329114 2.135270 2.444156 11 12 13 14 15 11 C 0.000000 12 H 1.073749 0.000000 13 C 2.501362 2.758516 0.000000 14 H 2.666740 2.503494 1.084117 0.000000 15 H 1.073882 1.824283 3.483293 3.731721 0.000000 16 H 3.288127 3.657231 1.085018 1.752159 4.175939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9649053 2.7541074 2.0047108 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 222.4221851491 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) = -231.690010886 A.U. after 9 cycles Convg = 0.3666D-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 -0.000504175 -0.000425346 -0.000273142 2 1 0.000042762 -0.000002508 0.000009091 3 6 0.000536470 -0.000625579 -0.000165598 4 1 0.000012983 -0.000037889 0.000003844 5 6 -0.001649345 0.000682898 0.000104605 6 1 -0.000170385 0.000023221 -0.000044694 7 1 -0.000081444 0.000114545 -0.000044312 8 1 -0.000069686 0.000122332 -0.000039983 9 6 -0.000371083 0.001786826 -0.000967423 10 1 0.000029490 -0.000046912 0.000121510 11 6 0.002406724 -0.001471118 0.000938758 12 1 0.000084029 0.000042817 0.000050750 13 6 -0.000408296 -0.000411864 0.000124700 14 1 -0.000023112 -0.000048780 0.000055470 15 1 -0.000030424 0.000157611 0.000071825 16 1 0.000195493 0.000139745 0.000054599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406724 RMS 0.000613649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000086345 Magnitude of corrector gradient = 0.0025399029 Magnitude of analytic gradient = 0.0042514857 Magnitude of difference = 0.0032936147 Angle between gradients (degrees)= 50.7021 Pt 29 Step number 28 out of a maximum of 50 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 -1.529149 -0.003986 0.276786 2 1 0 -1.914487 0.146514 1.270879 3 6 0 -0.727143 1.140576 -0.289892 4 1 0 -0.677109 1.068860 -1.370521 5 6 0 -1.731162 -1.151330 -0.333819 6 1 0 -1.350081 -1.342188 -1.319441 7 1 0 -1.207543 2.082361 -0.043361 8 1 0 -2.280018 -1.950145 0.127527 9 6 0 1.528392 0.006163 -0.277305 10 1 0 1.913707 0.158890 -1.270897 11 6 0 1.739000 -1.141196 0.334015 12 1 0 1.358448 -1.334244 1.319446 13 6 0 0.719940 1.145344 0.290109 14 1 0 0.670389 1.072660 1.370771 15 1 0 2.292320 -1.936385 -0.127848 16 1 0 1.194894 2.090107 0.044008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076734 0.000000 3 C 1.508098 2.198625 0.000000 4 H 2.142566 3.059218 1.084161 0.000000 5 C 1.315312 2.071970 2.502562 2.667400 0.000000 6 H 2.090643 3.040484 2.759011 2.503728 1.073825 7 H 2.135127 2.444279 1.085596 1.752112 3.288662 8 H 2.091319 2.415956 3.483994 3.732004 1.073400 9 C 3.107359 3.777564 2.524775 2.681172 3.459433 10 H 3.778242 4.595199 2.983315 2.747781 3.984955 11 C 3.460827 3.985459 3.417251 3.691528 3.533855 12 H 3.345885 3.592646 3.614470 4.141778 3.508908 13 C 2.525776 2.983250 1.558998 2.171472 3.416416 14 H 2.682151 2.747600 2.171522 3.054578 3.690420 15 H 4.301340 4.898176 4.314059 4.403776 4.104527 16 H 3.443810 3.866655 2.169637 2.558952 4.383089 6 7 8 9 10 6 H 0.000000 7 H 3.657353 0.000000 8 H 1.824311 4.176183 0.000000 9 C 3.345102 3.442480 4.300583 0.000000 10 H 3.592758 3.866366 4.898056 1.076578 0.000000 11 C 3.509521 4.383588 4.104819 1.317004 2.072798 12 H 3.781523 4.484946 3.877942 2.091695 3.040994 13 C 3.614340 2.168962 4.313726 1.507742 2.198843 14 H 4.141380 2.558494 4.403169 2.142367 3.059285 15 H 3.878150 5.329775 4.579484 2.092706 2.416627 16 H 4.485147 2.404038 5.329692 2.134780 2.444436 11 12 13 14 15 11 C 0.000000 12 H 1.073854 0.000000 13 C 2.503733 2.759635 0.000000 14 H 2.667949 2.503846 1.084237 0.000000 15 H 1.073222 1.824652 3.484842 3.732408 0.000000 16 H 3.289601 3.657824 1.085690 1.752314 4.176903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9624305 2.7544980 2.0045767 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 222.4039597373 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) = -231.690011110 A.U. after 9 cycles Convg = 0.3620D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000112789 0.000509473 0.000189365 2 1 0.000028627 0.000015570 0.000022562 3 6 -0.000347046 -0.000146199 -0.000321264 4 1 0.000044582 -0.000082427 -0.000038056 5 6 -0.001593703 -0.000011163 -0.000471692 6 1 -0.000196658 0.000016852 -0.000030153 7 1 0.000104369 -0.000141229 -0.000068855 8 1 -0.000247150 -0.000026203 0.000039910 9 6 0.000926896 -0.001590915 0.000989737 10 1 -0.000096534 0.000063066 -0.000150436 11 6 0.000888040 0.002025229 -0.000508913 12 1 0.000277638 -0.000004562 0.000021228 13 6 0.000240431 -0.000314681 0.000358602 14 1 -0.000034209 -0.000071528 -0.000019659 15 1 0.000346258 -0.000064648 -0.000071240 16 1 -0.000228751 -0.000176636 0.000058863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025229 RMS 0.000532426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000078731 Magnitude of corrector gradient = 0.0025806792 Magnitude of analytic gradient = 0.0036887526 Magnitude of difference = 0.0031270973 Angle between gradients (degrees)= 56.5731 Pt 29 Step number 29 out of a maximum of 50 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 -1.528804 -0.003469 0.276874 2 1 0 -1.913961 0.146936 1.271051 3 6 0 -0.727340 1.140702 -0.290140 4 1 0 -0.676850 1.068675 -1.370769 5 6 0 -1.731621 -1.151393 -0.334100 6 1 0 -1.351298 -1.342245 -1.319970 7 1 0 -1.206368 2.082504 -0.043178 8 1 0 -2.281444 -1.949858 0.127478 9 6 0 1.529821 0.005360 -0.276328 10 1 0 1.913440 0.158801 -1.270802 11 6 0 1.737494 -1.140419 0.333298 12 1 0 1.358631 -1.334180 1.319121 13 6 0 0.720733 1.144683 0.290490 14 1 0 0.670625 1.072430 1.371046 15 1 0 2.292569 -1.935639 -0.128011 16 1 0 1.193525 2.089520 0.043621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076734 0.000000 3 C 1.507639 2.198399 0.000000 4 H 2.142439 3.059291 1.084203 0.000000 5 C 1.316113 2.072539 2.502841 2.667569 0.000000 6 H 2.091349 3.040993 2.759511 2.503996 1.073783 7 H 2.134872 2.444240 1.085102 1.752351 3.289166 8 H 2.092180 2.416475 3.484423 3.732426 1.073735 9 C 3.108262 3.778102 2.526651 2.682878 3.460985 10 H 3.777655 4.594579 2.983211 2.747265 3.985033 11 C 3.458980 3.983691 3.415786 3.689580 3.532746 12 H 3.345796 3.592474 3.614697 4.141546 3.509445 13 C 2.525639 2.983054 1.560148 2.172279 3.417033 14 H 2.681839 2.747111 2.172212 3.055037 3.691029 15 H 4.301175 4.897896 4.313932 4.403158 4.105072 16 H 3.441813 3.864800 2.168265 2.557523 4.382084 6 7 8 9 10 6 H 0.000000 7 H 3.657882 0.000000 8 H 1.824683 4.176703 0.000000 9 C 3.347547 3.443198 4.302520 0.000000 10 H 3.593615 3.865345 4.898845 1.076888 0.000000 11 C 3.509225 4.381243 4.104804 1.314375 2.071730 12 H 3.782668 4.484284 3.879332 2.090246 3.040478 13 C 3.615481 2.169000 4.314606 1.507966 2.198214 14 H 4.142511 2.558003 4.404021 2.142591 3.059194 15 H 3.879516 5.328717 4.581165 2.090756 2.415862 16 H 4.484697 2.401472 5.329072 2.135224 2.444107 11 12 13 14 15 11 C 0.000000 12 H 1.073745 0.000000 13 C 2.501465 2.758579 0.000000 14 H 2.666802 2.503562 1.084128 0.000000 15 H 1.073913 1.824331 3.483417 3.731803 0.000000 16 H 3.288209 3.657305 1.084985 1.752128 4.176034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9646390 2.7543076 2.0047723 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 222.4228246714 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) = -231.690010621 A.U. after 9 cycles Convg = 0.3426D-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 -0.000527616 -0.000511973 -0.000317784 2 1 0.000040098 0.000003462 0.000019706 3 6 0.000453351 -0.000625031 -0.000190994 4 1 0.000019338 -0.000039253 0.000009542 5 6 -0.001637217 0.000745659 0.000146338 6 1 -0.000175919 0.000021314 -0.000043301 7 1 -0.000077538 0.000110536 -0.000043914 8 1 -0.000057023 0.000141574 -0.000048459 9 6 -0.000327374 0.001634968 -0.000888486 10 1 0.000032681 -0.000044529 0.000112369 11 6 0.002379627 -0.001341124 0.000853731 12 1 0.000089574 0.000041261 0.000054530 13 6 -0.000354287 -0.000426243 0.000154932 14 1 -0.000029167 -0.000048053 0.000048688 15 1 -0.000043204 0.000178242 0.000080224 16 1 0.000214674 0.000159189 0.000052877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379627 RMS 0.000592564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076617 Magnitude of corrector gradient = 0.0025293965 Magnitude of analytic gradient = 0.0041054048 Magnitude of difference = 0.0030827849 Angle between gradients (degrees)= 48.5476 Pt 29 Step number 30 out of a maximum of 50 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 -1.529190 -0.003998 0.276763 2 1 0 -1.914547 0.146536 1.270859 3 6 0 -0.727214 1.140582 -0.289920 4 1 0 -0.677110 1.068871 -1.370537 5 6 0 -1.731092 -1.151319 -0.333802 6 1 0 -1.349993 -1.342189 -1.319412 7 1 0 -1.207554 2.082374 -0.043353 8 1 0 -2.279839 -1.950163 0.127555 9 6 0 1.528462 0.006127 -0.277262 10 1 0 1.913807 0.158891 -1.270855 11 6 0 1.738888 -1.141166 0.333973 12 1 0 1.358318 -1.334237 1.319397 13 6 0 0.720020 1.145339 0.290137 14 1 0 0.670384 1.072663 1.370785 15 1 0 2.292105 -1.936392 -0.127883 16 1 0 1.194986 2.090121 0.044035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076749 0.000000 3 C 1.508097 2.198617 0.000000 4 H 2.142589 3.059236 1.084152 0.000000 5 C 1.315256 2.071960 2.502499 2.667385 0.000000 6 H 2.090607 3.040481 2.758959 2.503716 1.073822 7 H 2.135152 2.444271 1.085585 1.752135 3.288651 8 H 2.091242 2.415932 3.483910 3.731968 1.073371 9 C 3.107456 3.777659 2.524921 2.681272 3.459418 10 H 3.778344 4.595297 2.983445 2.747881 3.984972 11 C 3.460745 3.985413 3.417203 3.691431 3.533665 12 H 3.345792 3.592589 3.614426 4.141695 3.508700 13 C 2.525886 2.983348 1.559159 2.171556 3.416414 14 H 2.682203 2.747647 2.171598 3.054603 3.690366 15 H 4.301183 4.898060 4.313967 4.403638 4.104248 16 H 3.443927 3.866757 2.169794 2.559044 4.383106 6 7 8 9 10 6 H 0.000000 7 H 3.657356 0.000000 8 H 1.824269 4.176166 0.000000 9 C 3.345077 3.442572 4.300478 0.000000 10 H 3.592769 3.866451 4.897992 1.076594 0.000000 11 C 3.509313 4.383504 4.104541 1.316878 2.072732 12 H 3.781313 4.484866 3.877633 2.091613 3.040954 13 C 3.614332 2.169053 4.313667 1.507755 2.198841 14 H 4.141328 2.558507 4.403058 2.142395 3.059304 15 H 3.877847 5.329657 4.579095 2.092569 2.416547 16 H 4.485160 2.404141 5.329660 2.134823 2.444441 11 12 13 14 15 11 C 0.000000 12 H 1.073858 0.000000 13 C 2.503621 2.759547 0.000000 14 H 2.667905 2.503810 1.084226 0.000000 15 H 1.073194 1.824601 3.484718 3.732345 0.000000 16 H 3.289545 3.657794 1.085712 1.752339 4.176845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9625086 2.7545468 2.0046040 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 222.4050791680 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) = -231.690010828 A.U. after 9 cycles Convg = 0.3322D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000094125 0.000585175 0.000227834 2 1 0.000031503 0.000010344 0.000012684 3 6 -0.000273071 -0.000148841 -0.000295503 4 1 0.000039694 -0.000082001 -0.000042971 5 6 -0.001596840 -0.000066913 -0.000507498 6 1 -0.000194697 0.000018815 -0.000031957 7 1 0.000100856 -0.000137248 -0.000070328 8 1 -0.000262055 -0.000042774 0.000047627 9 6 0.000879910 -0.001434601 0.000907884 10 1 -0.000098637 0.000059754 -0.000139864 11 6 0.000912587 0.001889293 -0.000425209 12 1 0.000274661 -0.000002380 0.000019142 13 6 0.000190516 -0.000303084 0.000329038 14 1 -0.000029963 -0.000072816 -0.000013466 15 1 0.000360584 -0.000082577 -0.000078941 16 1 -0.000240924 -0.000190146 0.000061529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889293 RMS 0.000508034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069293 Magnitude of corrector gradient = 0.0025700705 Magnitude of analytic gradient = 0.0035197637 Magnitude of difference = 0.0029111227 Angle between gradients (degrees)= 54.4485 Pt 29 Step number 31 out of a maximum of 50 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 -1.528757 -0.003464 0.276896 2 1 0 -1.913978 0.146898 1.271039 3 6 0 -0.727292 1.140724 -0.290084 4 1 0 -0.676913 1.068761 -1.370730 5 6 0 -1.731548 -1.151432 -0.334109 6 1 0 -1.351111 -1.342263 -1.319943 7 1 0 -1.206374 2.082501 -0.043083 8 1 0 -2.281408 -1.949926 0.127437 9 6 0 1.529734 0.005396 -0.276374 10 1 0 1.913422 0.158786 -1.270810 11 6 0 1.737476 -1.140475 0.333335 12 1 0 1.358494 -1.334200 1.319120 13 6 0 0.720670 1.144722 0.290432 14 1 0 0.670680 1.072527 1.371006 15 1 0 2.292584 -1.935714 -0.127960 16 1 0 1.193466 2.089526 0.043497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076719 0.000000 3 C 1.507640 2.198414 0.000000 4 H 2.142423 3.059266 1.084210 0.000000 5 C 1.316162 2.072544 2.502888 2.667601 0.000000 6 H 2.091372 3.040988 2.759526 2.504029 1.073787 7 H 2.134846 2.444214 1.085115 1.752326 3.289199 8 H 2.092256 2.416505 3.484497 3.732476 1.073761 9 C 3.108143 3.778050 2.526524 2.682844 3.460859 10 H 3.777607 4.594576 2.983185 2.747339 3.984957 11 C 3.458939 3.983684 3.415788 3.689694 3.532666 12 H 3.345640 3.592359 3.614595 4.141546 3.509264 13 C 2.525556 2.983055 1.560003 2.172204 3.416979 14 H 2.681856 2.747224 2.172141 3.055018 3.691085 15 H 4.301179 4.897921 4.313978 4.403324 4.105025 16 H 3.441741 3.864826 2.168136 2.557405 4.382021 6 7 8 9 10 6 H 0.000000 7 H 3.657914 0.000000 8 H 1.824723 4.176750 0.000000 9 C 3.347310 3.443121 4.302459 0.000000 10 H 3.593429 3.865375 4.898812 1.076870 0.000000 11 C 3.509048 4.381270 4.104758 1.314505 2.071791 12 H 3.782417 4.484194 3.879190 2.090321 3.040508 13 C 3.615339 2.168908 4.314613 1.507951 2.198228 14 H 4.142470 2.557934 4.404147 2.142569 3.059171 15 H 3.879371 5.328786 4.581139 2.090902 2.415947 16 H 4.484531 2.401412 5.329068 2.135179 2.444074 11 12 13 14 15 11 C 0.000000 12 H 1.073745 0.000000 13 C 2.501572 2.758636 0.000000 14 H 2.666870 2.503621 1.084136 0.000000 15 H 1.073938 1.824385 3.483539 3.731887 0.000000 16 H 3.288292 3.657369 1.084974 1.752105 4.176124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9643840 2.7544856 2.0048232 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 222.4230822334 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) = -231.690010395 A.U. after 9 cycles Convg = 0.3115D-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 -0.000544329 -0.000578736 -0.000350928 2 1 0.000037386 0.000009125 0.000029347 3 6 0.000384848 -0.000616357 -0.000213399 4 1 0.000024287 -0.000041211 0.000013077 5 6 -0.001627526 0.000790793 0.000176359 6 1 -0.000181433 0.000019561 -0.000041164 7 1 -0.000073924 0.000106040 -0.000043662 8 1 -0.000046290 0.000158194 -0.000055953 9 6 -0.000274579 0.001469778 -0.000801515 10 1 0.000033441 -0.000039481 0.000099989 11 6 0.002342501 -0.001199397 0.000769109 12 1 0.000097067 0.000038811 0.000055631 13 6 -0.000306158 -0.000432022 0.000180139 14 1 -0.000033119 -0.000048627 0.000043623 15 1 -0.000052826 0.000196381 0.000087755 16 1 0.000220653 0.000167148 0.000051593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342501 RMS 0.000569916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066966 Magnitude of corrector gradient = 0.0025198234 Magnitude of analytic gradient = 0.0039484968 Magnitude of difference = 0.0028565592 Angle between gradients (degrees)= 46.1712 Pt 29 Step number 32 out of a maximum of 50 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 -1.529220 -0.004004 0.276746 2 1 0 -1.914598 0.146562 1.270843 3 6 0 -0.727270 1.140590 -0.289944 4 1 0 -0.677110 1.068882 -1.370552 5 6 0 -1.731029 -1.151312 -0.333788 6 1 0 -1.349913 -1.342193 -1.319386 7 1 0 -1.207552 2.082389 -0.043340 8 1 0 -2.279685 -1.950180 0.127579 9 6 0 1.528534 0.006088 -0.277218 10 1 0 1.913876 0.158896 -1.270825 11 6 0 1.738774 -1.141134 0.333932 12 1 0 1.358202 -1.334235 1.319349 13 6 0 0.720088 1.145330 0.290162 14 1 0 0.670395 1.072669 1.370801 15 1 0 2.291908 -1.936395 -0.127914 16 1 0 1.195021 2.090124 0.044035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076762 0.000000 3 C 1.508097 2.198612 0.000000 4 H 2.142607 3.059250 1.084145 0.000000 5 C 1.315216 2.071959 2.502453 2.667374 0.000000 6 H 2.090583 3.040484 2.758922 2.503710 1.073819 7 H 2.135173 2.444262 1.085574 1.752158 3.288649 8 H 2.091184 2.415920 3.483846 3.731940 1.073347 9 C 3.107545 3.777749 2.525056 2.681376 3.459411 10 H 3.778415 4.595372 2.983539 2.747950 3.984974 11 C 3.460653 3.985360 3.417143 3.691332 3.533481 12 H 3.345705 3.592539 3.614384 4.141622 3.508514 13 C 2.525972 2.983428 1.559291 2.171630 3.416409 14 H 2.682254 2.747700 2.171670 3.054635 3.690332 15 H 4.301036 4.897952 4.313877 4.403511 4.103994 16 H 3.443983 3.866810 2.169875 2.559075 4.383084 6 7 8 9 10 6 H 0.000000 7 H 3.657366 0.000000 8 H 1.824234 4.176159 0.000000 9 C 3.345061 3.442658 4.300393 0.000000 10 H 3.592763 3.866505 4.897927 1.076612 0.000000 11 C 3.509113 4.383410 4.104284 1.316748 2.072676 12 H 3.781120 4.484790 3.877361 2.091531 3.040923 13 C 3.614321 2.169124 4.313613 1.507772 2.198832 14 H 4.141293 2.558518 4.402975 2.142420 3.059316 15 H 3.877570 5.329541 4.578748 2.092433 2.416485 16 H 4.485132 2.404174 5.329599 2.134863 2.444433 11 12 13 14 15 11 C 0.000000 12 H 1.073857 0.000000 13 C 2.503509 2.759467 0.000000 14 H 2.667856 2.503780 1.084218 0.000000 15 H 1.073173 1.824548 3.484600 3.732281 0.000000 16 H 3.289489 3.657771 1.085714 1.752356 4.176791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9625835 2.7546038 2.0046361 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 222.4064313790 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) = -231.690010572 A.U. after 9 cycles Convg = 0.2935D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000081745 0.000641412 0.000255342 2 1 0.000034270 0.000005517 0.000003911 3 6 -0.000212724 -0.000158461 -0.000273001 4 1 0.000036195 -0.000081050 -0.000045776 5 6 -0.001598510 -0.000106313 -0.000531820 6 1 -0.000192700 0.000020591 -0.000034441 7 1 0.000097425 -0.000132699 -0.000071594 8 1 -0.000274346 -0.000056190 0.000054044 9 6 0.000826007 -0.001269955 0.000820580 10 1 -0.000098543 0.000054275 -0.000126767 11 6 0.000946211 0.001745162 -0.000343761 12 1 0.000269951 0.000000494 0.000019428 13 6 0.000146282 -0.000299170 0.000304415 14 1 -0.000027591 -0.000072941 -0.000008913 15 1 0.000371139 -0.000097333 -0.000085373 16 1 -0.000241320 -0.000193340 0.000063726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745162 RMS 0.000483788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060071 Magnitude of corrector gradient = 0.0025593333 Magnitude of analytic gradient = 0.0033517833 Magnitude of difference = 0.0026850120 Angle between gradients (degrees)= 51.9464 Pt 29 Step number 33 out of a maximum of 50 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 -1.528722 -0.003466 0.276912 2 1 0 -1.914006 0.146858 1.271023 3 6 0 -0.727259 1.140741 -0.290036 4 1 0 -0.676972 1.068841 -1.370694 5 6 0 -1.731475 -1.151467 -0.334114 6 1 0 -1.350925 -1.342280 -1.319914 7 1 0 -1.206393 2.082498 -0.042998 8 1 0 -2.281356 -1.949991 0.127401 9 6 0 1.529647 0.005434 -0.276421 10 1 0 1.913429 0.158768 -1.270808 11 6 0 1.737466 -1.140530 0.333372 12 1 0 1.358357 -1.334217 1.319119 13 6 0 0.720617 1.144763 0.290380 14 1 0 0.670718 1.072615 1.370967 15 1 0 2.292588 -1.935786 -0.127915 16 1 0 1.193459 2.089542 0.043403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076707 0.000000 3 C 1.507641 2.198426 0.000000 4 H 2.142411 3.059244 1.084214 0.000000 5 C 1.316195 2.072542 2.502920 2.667628 0.000000 6 H 2.091384 3.040978 2.759529 2.504056 1.073792 7 H 2.134826 2.444190 1.085128 1.752302 3.289223 8 H 2.092312 2.416525 3.484550 3.732516 1.073781 9 C 3.108035 3.778006 2.526408 2.682804 3.460732 10 H 3.777587 4.594595 2.983190 2.747434 3.984902 11 C 3.458915 3.983693 3.415803 3.689807 3.532593 12 H 3.345492 3.592249 3.614498 4.141539 3.509080 13 C 2.525497 2.983071 1.559886 2.172138 3.416931 14 H 2.681873 2.747328 2.172075 3.054993 3.691121 15 H 4.301181 4.897945 4.314022 4.403473 4.104968 16 H 3.441726 3.864894 2.168078 2.557345 4.381996 6 7 8 9 10 6 H 0.000000 7 H 3.657937 0.000000 8 H 1.824756 4.176786 0.000000 9 C 3.347074 3.443050 4.302383 0.000000 10 H 3.593267 3.865429 4.898783 1.076850 0.000000 11 C 3.508877 4.381309 4.104702 1.314637 2.071843 12 H 3.782165 4.484110 3.879031 2.090395 3.040531 13 C 3.615205 2.168837 4.314615 1.507933 2.198247 14 H 4.142414 2.557871 4.404241 2.142550 3.059153 15 H 3.879214 5.328854 4.581086 2.091045 2.416014 16 H 4.484408 2.401417 5.329091 2.135138 2.444053 11 12 13 14 15 11 C 0.000000 12 H 1.073748 0.000000 13 C 2.501678 2.758687 0.000000 14 H 2.666940 2.503672 1.084142 0.000000 15 H 1.073954 1.824440 3.483654 3.731968 0.000000 16 H 3.288372 3.657426 1.084981 1.752091 4.176207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9641427 2.7546434 2.0048652 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 222.4230527183 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) = -231.690010192 A.U. after 8 cycles Convg = 0.9047D-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 -0.000554765 -0.000625916 -0.000373422 2 1 0.000034886 0.000014231 0.000037736 3 6 0.000329137 -0.000601432 -0.000232415 4 1 0.000027858 -0.000043596 0.000014590 5 6 -0.001618912 0.000820366 0.000195142 6 1 -0.000186804 0.000018039 -0.000038598 7 1 -0.000070162 0.000100785 -0.000043659 8 1 -0.000038630 0.000171104 -0.000061827 9 6 -0.000216361 0.001299766 -0.000710788 10 1 0.000032151 -0.000032712 0.000085623 11 6 0.002296915 -0.001051617 0.000687843 12 1 0.000105970 0.000035853 0.000054709 13 6 -0.000263565 -0.000430878 0.000200641 14 1 -0.000035337 -0.000050186 0.000040053 15 1 -0.000058198 0.000210623 0.000093604 16 1 0.000215818 0.000165570 0.000050769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296915 RMS 0.000546658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057597 Magnitude of corrector gradient = 0.0025112284 Magnitude of analytic gradient = 0.0037873561 Magnitude of difference = 0.0026226719 Angle between gradients (degrees)= 43.6138 Pt 29 Step number 34 out of a maximum of 50 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 -1.529240 -0.004004 0.276733 2 1 0 -1.914640 0.146589 1.270829 3 6 0 -0.727312 1.140602 -0.289962 4 1 0 -0.677113 1.068895 -1.370565 5 6 0 -1.730971 -1.151308 -0.333778 6 1 0 -1.349840 -1.342200 -1.319363 7 1 0 -1.207540 2.082405 -0.043322 8 1 0 -2.279556 -1.950198 0.127598 9 6 0 1.528605 0.006048 -0.277175 10 1 0 1.913920 0.158903 -1.270806 11 6 0 1.738660 -1.141103 0.333892 12 1 0 1.358097 -1.334236 1.319302 13 6 0 0.720145 1.145317 0.290183 14 1 0 0.670416 1.072679 1.370815 15 1 0 2.291735 -1.936397 -0.127940 16 1 0 1.195012 2.090118 0.044014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076773 0.000000 3 C 1.508096 2.198609 0.000000 4 H 2.142620 3.059262 1.084142 0.000000 5 C 1.315190 2.071964 2.502419 2.667367 0.000000 6 H 2.090568 3.040491 2.758897 2.503709 1.073815 7 H 2.135188 2.444251 1.085561 1.752179 3.288653 8 H 2.091145 2.415918 3.483800 3.731921 1.073330 9 C 3.107625 3.777831 2.525180 2.681480 3.459410 10 H 3.778461 4.595425 2.983604 2.747997 3.984961 11 C 3.460554 3.985299 3.417073 3.691236 3.533303 12 H 3.345621 3.592492 3.614344 4.141558 3.508344 13 C 2.526035 2.983491 1.559398 2.171694 3.416400 14 H 2.682303 2.747755 2.171736 3.054671 3.690314 15 H 4.300901 4.897854 4.313793 4.403402 4.103766 16 H 3.443989 3.866823 2.169897 2.559059 4.383030 6 7 8 9 10 6 H 0.000000 7 H 3.657382 0.000000 8 H 1.824206 4.176160 0.000000 9 C 3.345052 3.442737 4.300329 0.000000 10 H 3.592743 3.866534 4.897866 1.076631 0.000000 11 C 3.508921 4.383308 4.104053 1.316618 2.072629 12 H 3.780944 4.484715 3.877124 2.091452 3.040899 13 C 3.614307 2.169177 4.313567 1.507792 2.198817 14 H 4.141272 2.558525 4.402921 2.142443 3.059322 15 H 3.877322 5.329432 4.578449 2.092303 2.416438 16 H 4.485073 2.404152 5.329519 2.134900 2.444416 11 12 13 14 15 11 C 0.000000 12 H 1.073853 0.000000 13 C 2.503398 2.759394 0.000000 14 H 2.667806 2.503757 1.084212 0.000000 15 H 1.073160 1.824496 3.484492 3.732222 0.000000 16 H 3.289434 3.657753 1.085701 1.752366 4.176744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9626520 2.7546691 2.0046722 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 222.4079438757 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) = -231.690010327 A.U. after 8 cycles Convg = 0.7511D-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 -0.000075034 0.000679105 0.000272963 2 1 0.000036729 0.000001292 -0.000003552 3 6 -0.000164067 -0.000173139 -0.000254030 4 1 0.000033924 -0.000079699 -0.000046705 5 6 -0.001599921 -0.000131549 -0.000545520 6 1 -0.000190735 0.000022118 -0.000037282 7 1 0.000093801 -0.000127496 -0.000072583 8 1 -0.000283208 -0.000065734 0.000058704 9 6 0.000768582 -0.001104517 0.000731697 10 1 -0.000096670 0.000047517 -0.000112306 11 6 0.000987270 0.001598062 -0.000266951 12 1 0.000263976 0.000003694 0.000021432 13 6 0.000107399 -0.000301121 0.000284342 14 1 -0.000026694 -0.000072216 -0.000005729 15 1 0.000377187 -0.000107932 -0.000089929 16 1 -0.000232538 -0.000188386 0.000065450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599921 RMS 0.000460753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051288 Magnitude of corrector gradient = 0.0025487759 Magnitude of analytic gradient = 0.0031921882 Magnitude of difference = 0.0024560189 Angle between gradients (degrees)= 49.0994 Pt 29 Step number 35 out of a maximum of 50 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 -1.528698 -0.003473 0.276924 2 1 0 -1.914041 0.146821 1.271005 3 6 0 -0.727239 1.140755 -0.289994 4 1 0 -0.677027 1.068915 -1.370660 5 6 0 -1.731402 -1.151497 -0.334116 6 1 0 -1.350742 -1.342294 -1.319882 7 1 0 -1.206422 2.082494 -0.042923 8 1 0 -2.281285 -1.950052 0.127371 9 6 0 1.529564 0.005474 -0.276466 10 1 0 1.913457 0.158751 -1.270797 11 6 0 1.737463 -1.140583 0.333407 12 1 0 1.358221 -1.334230 1.319118 13 6 0 0.720573 1.144805 0.290332 14 1 0 0.670743 1.072695 1.370929 15 1 0 2.292577 -1.935856 -0.127876 16 1 0 1.193489 2.089565 0.043335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507644 2.198436 0.000000 4 H 2.142404 3.059225 1.084215 0.000000 5 C 1.316213 2.072534 2.502940 2.667651 0.000000 6 H 2.091387 3.040964 2.759521 2.504077 1.073797 7 H 2.134812 2.444169 1.085141 1.752280 3.289239 8 H 2.092349 2.416535 3.484586 3.732547 1.073793 9 C 3.107939 3.777970 2.526303 2.682762 3.460607 10 H 3.777590 4.594632 2.983217 2.747540 3.984861 11 C 3.458904 3.983714 3.415829 3.689917 3.532524 12 H 3.345353 3.592147 3.614406 4.141527 3.508895 13 C 2.525459 2.983100 1.559794 2.172082 3.416887 14 H 2.681889 2.747423 2.172016 3.054965 3.691139 15 H 4.301176 4.897963 4.314059 4.403602 4.104895 16 H 3.441755 3.864993 2.168074 2.557330 4.382002 6 7 8 9 10 6 H 0.000000 7 H 3.657954 0.000000 8 H 1.824780 4.176812 0.000000 9 C 3.346843 3.442989 4.302294 0.000000 10 H 3.593124 3.865501 4.898753 1.076830 0.000000 11 C 3.508712 4.381358 4.104634 1.314768 2.071887 12 H 3.781913 4.484032 3.878854 2.090467 3.040549 13 C 3.615079 2.168785 4.314609 1.507913 2.198272 14 H 4.142347 2.557815 4.404306 2.142533 3.059142 15 H 3.879042 5.328916 4.581000 2.091179 2.416068 16 H 4.484320 2.401471 5.329130 2.135101 2.444041 11 12 13 14 15 11 C 0.000000 12 H 1.073754 0.000000 13 C 2.501783 2.758732 0.000000 14 H 2.667010 2.503716 1.084146 0.000000 15 H 1.073962 1.824491 3.483757 3.732043 0.000000 16 H 3.288450 3.657475 1.085002 1.752083 4.176281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9639167 2.7547836 2.0048999 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 222.4228298286 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) = -231.690009991 A.U. after 8 cycles Convg = 0.6471D-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 -0.000559629 -0.000654950 -0.000386464 2 1 0.000032744 0.000018609 0.000044700 3 6 0.000284341 -0.000582330 -0.000247940 4 1 0.000030258 -0.000046245 0.000014398 5 6 -0.001610698 0.000836681 0.000203859 6 1 -0.000191889 0.000016793 -0.000035912 7 1 -0.000066145 0.000094855 -0.000043909 8 1 -0.000034471 0.000179899 -0.000065798 9 6 -0.000155994 0.001132017 -0.000620033 10 1 0.000029277 -0.000025066 0.000070402 11 6 0.002245020 -0.000902932 0.000612002 12 1 0.000115724 0.000032711 0.000052403 13 6 -0.000226271 -0.000424779 0.000216883 14 1 -0.000036227 -0.000052394 0.000037674 15 1 -0.000059000 0.000220318 0.000097358 16 1 0.000202960 0.000156812 0.000050378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245020 RMS 0.000523707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048776 Magnitude of corrector gradient = 0.0025037074 Magnitude of analytic gradient = 0.0036283513 Magnitude of difference = 0.0023886237 Angle between gradients (degrees)= 40.9235 Pt 29 Step number 36 out of a maximum of 50 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 -1.529251 -0.003999 0.276725 2 1 0 -1.914674 0.146616 1.270819 3 6 0 -0.727342 1.140615 -0.289976 4 1 0 -0.677117 1.068908 -1.370576 5 6 0 -1.730918 -1.151308 -0.333770 6 1 0 -1.349772 -1.342208 -1.319344 7 1 0 -1.207520 2.082419 -0.043299 8 1 0 -2.279453 -1.950215 0.127612 9 6 0 1.528672 0.006009 -0.277133 10 1 0 1.913946 0.158912 -1.270794 11 6 0 1.738546 -1.141074 0.333854 12 1 0 1.358002 -1.334239 1.319259 13 6 0 0.720193 1.145303 0.290200 14 1 0 0.670445 1.072693 1.370829 15 1 0 2.291586 -1.936397 -0.127960 16 1 0 1.194971 2.090107 0.043976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076781 0.000000 3 C 1.508094 2.198606 0.000000 4 H 2.142630 3.059271 1.084141 0.000000 5 C 1.315177 2.071974 2.502397 2.667363 0.000000 6 H 2.090562 3.040502 2.758882 2.503712 1.073811 7 H 2.135198 2.444240 1.085549 1.752197 3.288664 8 H 2.091123 2.415923 3.483770 3.731910 1.073320 9 C 3.107693 3.777904 2.525291 2.681582 3.459410 10 H 3.778486 4.595462 2.983646 2.748028 3.984937 11 C 3.460448 3.985231 3.416998 3.691143 3.533130 12 H 3.345541 3.592448 3.614304 4.141502 3.508190 13 C 2.526079 2.983540 1.559482 2.171748 3.416388 14 H 2.682348 2.747810 2.171795 3.054709 3.690309 15 H 4.300782 4.897769 4.313719 4.403312 4.103567 16 H 3.443957 3.866807 2.169873 2.559008 4.382955 6 7 8 9 10 6 H 0.000000 7 H 3.657403 0.000000 8 H 1.824187 4.176170 0.000000 9 C 3.345046 3.442805 4.300285 0.000000 10 H 3.592711 3.866545 4.897811 1.076650 0.000000 11 C 3.508736 4.383202 4.103847 1.316492 2.072588 12 H 3.780784 4.484643 3.876922 2.091378 3.040879 13 C 3.614291 2.169213 4.313530 1.507812 2.198798 14 H 4.141262 2.558527 4.402892 2.142463 3.059323 15 H 3.877105 5.329333 4.578199 2.092183 2.416403 16 H 4.484991 2.404088 5.329430 2.134932 2.444393 11 12 13 14 15 11 C 0.000000 12 H 1.073848 0.000000 13 C 2.503292 2.759328 0.000000 14 H 2.667756 2.503740 1.084208 0.000000 15 H 1.073156 1.824449 3.484395 3.732169 0.000000 16 H 3.289382 3.657741 1.085677 1.752370 4.176704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9627115 2.7547417 2.0047116 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 222.4095474499 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) = -231.690010078 A.U. after 8 cycles Convg = 0.5947D-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 -0.000073220 0.000700090 0.000282017 2 1 0.000038787 -0.000002216 -0.000009599 3 6 -0.000125241 -0.000190929 -0.000238630 4 1 0.000032648 -0.000078099 -0.000046106 5 6 -0.001601707 -0.000144882 -0.000549994 6 1 -0.000188859 0.000023358 -0.000040196 7 1 0.000089990 -0.000121804 -0.000073286 8 1 -0.000288447 -0.000071306 0.000061482 9 6 0.000710479 -0.000944256 0.000644438 10 1 -0.000093477 0.000040230 -0.000097483 11 6 0.001033758 0.001452549 -0.000196292 12 1 0.000257189 0.000006949 0.000024520 13 6 0.000073626 -0.000307006 0.000268402 14 1 -0.000026857 -0.000070934 -0.000003619 15 1 0.000378667 -0.000114090 -0.000092381 16 1 -0.000217335 -0.000177653 0.000066727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601707 RMS 0.000439774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043176 Magnitude of corrector gradient = 0.0025387500 Magnitude of analytic gradient = 0.0030468428 Magnitude of difference = 0.0022307759 Angle between gradients (degrees)= 45.9715 Pt 29 Step number 37 out of a maximum of 50 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 -1.528684 -0.003484 0.276932 2 1 0 -1.914082 0.146786 1.270986 3 6 0 -0.727229 1.140766 -0.289958 4 1 0 -0.677076 1.068983 -1.370630 5 6 0 -1.731330 -1.151523 -0.334114 6 1 0 -1.350565 -1.342307 -1.319848 7 1 0 -1.206457 2.082490 -0.042858 8 1 0 -2.281198 -1.950110 0.127347 9 6 0 1.529485 0.005512 -0.276510 10 1 0 1.913497 0.158735 -1.270782 11 6 0 1.737462 -1.140633 0.333440 12 1 0 1.358088 -1.334240 1.319115 13 6 0 0.720538 1.144847 0.290290 14 1 0 0.670759 1.072766 1.370895 15 1 0 2.292548 -1.935924 -0.127844 16 1 0 1.193546 2.089592 0.043286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076688 0.000000 3 C 1.507647 2.198445 0.000000 4 H 2.142400 3.059210 1.084214 0.000000 5 C 1.316220 2.072522 2.502949 2.667670 0.000000 6 H 2.091382 3.040949 2.759506 2.504094 1.073803 7 H 2.134802 2.444150 1.085155 1.752261 3.289249 8 H 2.092369 2.416538 3.484606 3.732569 1.073799 9 C 3.107857 3.777943 2.526211 2.682719 3.460486 10 H 3.777610 4.594680 2.983259 2.747651 3.984832 11 C 3.458902 3.983743 3.415861 3.690020 3.532458 12 H 3.345222 3.592054 3.614321 4.141509 3.508711 13 C 2.525438 2.983137 1.559722 2.172035 3.416848 14 H 2.681905 2.747512 2.171964 3.054935 3.691144 15 H 4.301160 4.897973 4.314088 4.403709 4.104806 16 H 3.441815 3.865112 2.168110 2.557348 4.382026 6 7 8 9 10 6 H 0.000000 7 H 3.657965 0.000000 8 H 1.824795 4.176829 0.000000 9 C 3.346619 3.442936 4.302193 0.000000 10 H 3.592998 3.865584 4.898720 1.076810 0.000000 11 C 3.508553 4.381413 4.104553 1.314892 2.071925 12 H 3.781665 4.483961 3.878661 2.090534 3.040563 13 C 3.614962 2.168749 4.314595 1.507894 2.198299 14 H 4.142273 2.557768 4.404343 2.142519 3.059135 15 H 3.878857 5.328969 4.580882 2.091301 2.416109 16 H 4.484258 2.401559 5.329175 2.135068 2.444037 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 C 2.501882 2.758772 0.000000 14 H 2.667078 2.503754 1.084149 0.000000 15 H 1.073961 1.824535 3.483848 3.732108 0.000000 16 H 3.288524 3.657518 1.085031 1.752081 4.176346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9637072 2.7549092 2.0049293 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 222.4225004461 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) = -231.690009778 A.U. after 8 cycles Convg = 0.5581D-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 -0.000559793 -0.000668039 -0.000391500 2 1 0.000031007 0.000022169 0.000050188 3 6 0.000248677 -0.000561034 -0.000260104 4 1 0.000031724 -0.000048983 0.000012906 5 6 -0.001602653 0.000842098 0.000204092 6 1 -0.000196566 0.000015841 -0.000033324 7 1 -0.000061964 0.000088504 -0.000044384 8 1 -0.000033688 0.000184702 -0.000067868 9 6 -0.000096170 0.000971934 -0.000532261 10 1 0.000025288 -0.000017235 0.000055260 11 6 0.002189291 -0.000757738 0.000542848 12 1 0.000125802 0.000029620 0.000049287 13 6 -0.000194097 -0.000415648 0.000229384 14 1 -0.000036185 -0.000054937 0.000036185 15 1 -0.000055528 0.000225463 0.000098945 16 1 0.000184854 0.000143283 0.000050344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189291 RMS 0.000501857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040742 Magnitude of corrector gradient = 0.0024973460 Magnitude of analytic gradient = 0.0034769668 Magnitude of difference = 0.0021610720 Angle between gradients (degrees)= 38.1556 Pt 29 Step number 38 out of a maximum of 50 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 -1.529254 -0.003991 0.276720 2 1 0 -1.914700 0.146640 1.270809 3 6 0 -0.727363 1.140629 -0.289985 4 1 0 -0.677124 1.068924 -1.370586 5 6 0 -1.730868 -1.151311 -0.333765 6 1 0 -1.349708 -1.342219 -1.319327 7 1 0 -1.207494 2.082434 -0.043274 8 1 0 -2.279372 -1.950232 0.127622 9 6 0 1.528734 0.005972 -0.277094 10 1 0 1.913958 0.158920 -1.270786 11 6 0 1.738435 -1.141047 0.333818 12 1 0 1.357914 -1.334244 1.319219 13 6 0 0.720233 1.145288 0.290213 14 1 0 0.670479 1.072709 1.370841 15 1 0 2.291462 -1.936396 -0.127975 16 1 0 1.194910 2.090092 0.043927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076788 0.000000 3 C 1.508090 2.198605 0.000000 4 H 2.142636 3.059277 1.084142 0.000000 5 C 1.315175 2.071987 2.502384 2.667361 0.000000 6 H 2.090564 3.040514 2.758875 2.503718 1.073807 7 H 2.135203 2.444229 1.085536 1.752214 3.288679 8 H 2.091115 2.415934 3.483755 3.731907 1.073317 9 C 3.107748 3.777967 2.525388 2.681679 3.459410 10 H 3.778495 4.595485 2.983672 2.748049 3.984905 11 C 3.460340 3.985158 3.416919 3.691056 3.532964 12 H 3.345462 3.592403 3.614265 4.141454 3.508047 13 C 2.526107 2.983578 1.559546 2.171795 3.416374 14 H 2.682388 2.747864 2.171846 3.054745 3.690313 15 H 4.300679 4.897697 4.313657 4.403241 4.103394 16 H 3.443899 3.866771 2.169818 2.558934 4.382867 6 7 8 9 10 6 H 0.000000 7 H 3.657428 0.000000 8 H 1.824176 4.176185 0.000000 9 C 3.345041 3.442864 4.300256 0.000000 10 H 3.592672 3.866543 4.897763 1.076669 0.000000 11 C 3.508560 4.383096 4.103666 1.316374 2.072554 12 H 3.780635 4.484573 3.876750 2.091309 3.040863 13 C 3.614273 2.169236 4.313504 1.507831 2.198777 14 H 4.141260 2.558524 4.402884 2.142480 3.059321 15 H 3.876917 5.329246 4.577996 2.092076 2.416377 16 H 4.484897 2.403998 5.329339 2.134959 2.444366 11 12 13 14 15 11 C 0.000000 12 H 1.073841 0.000000 13 C 2.503192 2.759270 0.000000 14 H 2.667707 2.503728 1.084205 0.000000 15 H 1.073160 1.824409 3.484311 3.732124 0.000000 16 H 3.289334 3.657734 1.085647 1.752369 4.176671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9627603 2.7548207 2.0047533 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 222.4111814375 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) = -231.690009812 A.U. after 8 cycles Convg = 0.5637D-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 -0.000075415 0.000706776 0.000283977 2 1 0.000040432 -0.000004963 -0.000014243 3 6 -0.000094533 -0.000210118 -0.000226596 4 1 0.000032113 -0.000076390 -0.000044393 5 6 -0.001604111 -0.000148522 -0.000546893 6 1 -0.000187112 0.000024302 -0.000042998 7 1 0.000086105 -0.000115888 -0.000073722 8 1 -0.000290315 -0.000073242 0.000062487 9 6 0.000653935 -0.000793521 0.000561287 10 1 -0.000089393 0.000032985 -0.000083076 11 6 0.001083501 0.001312421 -0.000132639 12 1 0.000250006 0.000010047 0.000028190 13 6 0.000044722 -0.000315134 0.000256091 14 1 -0.000027717 -0.000069354 -0.000002300 15 1 0.000376015 -0.000116066 -0.000092794 16 1 -0.000198233 -0.000163333 0.000067620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604111 RMS 0.000421427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035916 Magnitude of corrector gradient = 0.0025295548 Magnitude of analytic gradient = 0.0029197317 Magnitude of difference = 0.0020149370 Angle between gradients (degrees)= 42.6548 Pt 29 Step number 39 out of a maximum of 50 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 -1.528676 -0.003497 0.276936 2 1 0 -1.914126 0.146755 1.270966 3 6 0 -0.727227 1.140775 -0.289928 4 1 0 -0.677120 1.069044 -1.370603 5 6 0 -1.731258 -1.151545 -0.334109 6 1 0 -1.350395 -1.342319 -1.319813 7 1 0 -1.206496 2.082487 -0.042802 8 1 0 -2.281097 -1.950164 0.127330 9 6 0 1.529413 0.005548 -0.276551 10 1 0 1.913545 0.158721 -1.270765 11 6 0 1.737462 -1.140679 0.333469 12 1 0 1.357959 -1.334250 1.319110 13 6 0 0.720509 1.144888 0.290254 14 1 0 0.670768 1.072829 1.370864 15 1 0 2.292504 -1.935987 -0.127819 16 1 0 1.193619 2.089622 0.043252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076682 0.000000 3 C 1.507652 2.198453 0.000000 4 H 2.142400 3.059197 1.084211 0.000000 5 C 1.316217 2.072508 2.502951 2.667685 0.000000 6 H 2.091371 3.040932 2.759485 2.504107 1.073807 7 H 2.134798 2.444132 1.085168 1.752244 3.289254 8 H 2.092375 2.416535 3.484613 3.732582 1.073798 9 C 3.107786 3.777923 2.526132 2.682677 3.460368 10 H 3.777642 4.594736 2.983311 2.747762 3.984810 11 C 3.458907 3.983777 3.415896 3.690114 3.532393 12 H 3.345100 3.591968 3.614243 4.141488 3.508529 13 C 2.525431 2.983180 1.559669 2.171995 3.416811 14 H 2.681923 2.747593 2.171920 3.054907 3.691138 15 H 4.301135 4.897974 4.314107 4.403792 4.104701 16 H 3.441896 3.865241 2.168171 2.557387 4.382062 6 7 8 9 10 6 H 0.000000 7 H 3.657972 0.000000 8 H 1.824802 4.176839 0.000000 9 C 3.346406 3.442893 4.302083 0.000000 10 H 3.592886 3.865672 4.898683 1.076792 0.000000 11 C 3.508398 4.381469 4.104458 1.315008 2.071959 12 H 3.781423 4.483896 3.878456 2.090595 3.040574 13 C 3.614852 2.168725 4.314572 1.507876 2.198327 14 H 4.142195 2.557730 4.404359 2.142507 3.059132 15 H 3.878660 5.329011 4.580735 2.091408 2.416141 16 H 4.484214 2.401668 5.329221 2.135041 2.444037 11 12 13 14 15 11 C 0.000000 12 H 1.073769 0.000000 13 C 2.501974 2.758806 0.000000 14 H 2.667141 2.503785 1.084151 0.000000 15 H 1.073952 1.824572 3.483926 3.732165 0.000000 16 H 3.288592 3.657557 1.085065 1.752082 4.176403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9635143 2.7550232 2.0049550 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 222.4221371406 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) = -231.690009539 A.U. after 8 cycles Convg = 0.5747D-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 -0.000556207 -0.000667873 -0.000390069 2 1 0.000029661 0.000024901 0.000054261 3 6 0.000220527 -0.000539186 -0.000269242 4 1 0.000032498 -0.000051659 0.000010534 5 6 -0.001594825 0.000838907 0.000197593 6 1 -0.000200753 0.000015174 -0.000030968 7 1 -0.000057778 0.000082029 -0.000045033 8 1 -0.000035812 0.000185989 -0.000068234 9 6 -0.000038932 0.000823323 -0.000449709 10 1 0.000020616 -0.000009718 0.000040877 11 6 0.002132123 -0.000619552 0.000481040 12 1 0.000135759 0.000026753 0.000045796 13 6 -0.000166773 -0.000405082 0.000238715 14 1 -0.000035540 -0.000057567 0.000035314 15 1 -0.000048456 0.000226496 0.000098542 16 1 0.000163894 0.000127063 0.000050586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132123 RMS 0.000481706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033658 Magnitude of corrector gradient = 0.0024921805 Magnitude of analytic gradient = 0.0033373592 Magnitude of difference = 0.0019454612 Angle between gradients (degrees)= 35.3715 Pt 29 Step number 40 out of a maximum of 50 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 -1.529251 -0.003979 0.276717 2 1 0 -1.914721 0.146661 1.270801 3 6 0 -0.727377 1.140644 -0.289990 4 1 0 -0.677132 1.068940 -1.370594 5 6 0 -1.730819 -1.151317 -0.333763 6 1 0 -1.349647 -1.342230 -1.319314 7 1 0 -1.207465 2.082448 -0.043245 8 1 0 -2.279310 -1.950249 0.127627 9 6 0 1.528790 0.005937 -0.277057 10 1 0 1.913962 0.158927 -1.270781 11 6 0 1.738327 -1.141024 0.333786 12 1 0 1.357831 -1.334251 1.319182 13 6 0 0.720265 1.145274 0.290223 14 1 0 0.670513 1.072727 1.370851 15 1 0 2.291359 -1.936396 -0.127985 16 1 0 1.194838 2.090075 0.043873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076793 0.000000 3 C 1.508085 2.198604 0.000000 4 H 2.142638 3.059280 1.084145 0.000000 5 C 1.315181 2.072002 2.502379 2.667362 0.000000 6 H 2.090571 3.040527 2.758874 2.503727 1.073802 7 H 2.135205 2.444218 1.085524 1.752228 3.288698 8 H 2.091120 2.415948 3.483751 3.731909 1.073320 9 C 3.107792 3.778020 2.525473 2.681769 3.459408 10 H 3.778492 4.595498 2.983687 2.748064 3.984868 11 C 3.460230 3.985083 3.416840 3.690974 3.532804 12 H 3.345384 3.592358 3.614226 4.141412 3.507913 13 C 2.526121 2.983608 1.559595 2.171833 3.416359 14 H 2.682422 2.747917 2.171889 3.054780 3.690323 15 H 4.300590 4.897636 4.313605 4.403188 4.103244 16 H 3.443826 3.866726 2.169745 2.558848 4.382773 6 7 8 9 10 6 H 0.000000 7 H 3.657456 0.000000 8 H 1.824171 4.176206 0.000000 9 C 3.345034 3.442913 4.300239 0.000000 10 H 3.592627 3.866534 4.897724 1.076685 0.000000 11 C 3.508390 4.382991 4.103505 1.316265 2.072523 12 H 3.780497 4.484504 3.876603 2.091246 3.040850 13 C 3.614253 2.169249 4.313485 1.507848 2.198756 14 H 4.141262 2.558517 4.402891 2.142494 3.059316 15 H 3.876754 5.329170 4.577832 2.091983 2.416358 16 H 4.484796 2.403894 5.329253 2.134982 2.444338 11 12 13 14 15 11 C 0.000000 12 H 1.073834 0.000000 13 C 2.503099 2.759219 0.000000 14 H 2.667662 2.503721 1.084203 0.000000 15 H 1.073170 1.824376 3.484240 3.732087 0.000000 16 H 3.289290 3.657730 1.085613 1.752365 4.176645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9627974 2.7549049 2.0047963 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 222.4127978441 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) = -231.690009523 A.U. after 8 cycles Convg = 0.6152D-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 -0.000080729 0.000701837 0.000280311 2 1 0.000041692 -0.000006968 -0.000017577 3 6 -0.000070419 -0.000229401 -0.000217580 4 1 0.000032093 -0.000074687 -0.000041949 5 6 -0.001607097 -0.000144535 -0.000537944 6 1 -0.000185533 0.000024963 -0.000045554 7 1 0.000082296 -0.000110000 -0.000073923 8 1 -0.000289326 -0.000072128 0.000061978 9 6 0.000600572 -0.000655141 0.000483968 10 1 -0.000084798 0.000026178 -0.000069620 11 6 0.001134454 0.001180554 -0.000076283 12 1 0.000242772 0.000012857 0.000032050 13 6 0.000020358 -0.000324190 0.000246873 14 1 -0.000028980 -0.000067671 -0.000001520 15 1 0.000369949 -0.000114442 -0.000091421 16 1 -0.000177304 -0.000147227 0.000068192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607097 RMS 0.000405990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029610 Magnitude of corrector gradient = 0.0025213919 Magnitude of analytic gradient = 0.0028127828 Magnitude of difference = 0.0018128137 Angle between gradients (degrees)= 39.2584 Pt 29 Step number 41 out of a maximum of 50 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 -1.528674 -0.003513 0.276938 2 1 0 -1.914171 0.146729 1.270947 3 6 0 -0.727230 1.140784 -0.289903 4 1 0 -0.677158 1.069099 -1.370579 5 6 0 -1.731188 -1.151563 -0.334102 6 1 0 -1.350234 -1.342330 -1.319776 7 1 0 -1.206537 2.082484 -0.042755 8 1 0 -2.280987 -1.950214 0.127319 9 6 0 1.529346 0.005580 -0.276589 10 1 0 1.913596 0.158710 -1.270747 11 6 0 1.737461 -1.140722 0.333494 12 1 0 1.357835 -1.334259 1.319103 13 6 0 0.720487 1.144927 0.290223 14 1 0 0.670773 1.072885 1.370836 15 1 0 2.292445 -1.936046 -0.127800 16 1 0 1.193698 2.089653 0.043229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076677 0.000000 3 C 1.507659 2.198460 0.000000 4 H 2.142402 3.059187 1.084208 0.000000 5 C 1.316207 2.072493 2.502946 2.667697 0.000000 6 H 2.091356 3.040915 2.759462 2.504118 1.073812 7 H 2.134797 2.444116 1.085181 1.752230 3.289256 8 H 2.092369 2.416528 3.484609 3.732589 1.073793 9 C 3.107726 3.777910 2.526064 2.682638 3.460256 10 H 3.777680 4.594796 2.983368 2.747869 3.984792 11 C 3.458913 3.983812 3.415932 3.690198 3.532326 12 H 3.344986 3.591889 3.614171 4.141463 3.508351 13 C 2.525433 2.983226 1.559630 2.171963 3.416776 14 H 2.681942 2.747668 2.171883 3.054880 3.691125 15 H 4.301099 4.897966 4.314116 4.403856 4.104583 16 H 3.441987 3.865371 2.168247 2.557438 4.382103 6 7 8 9 10 6 H 0.000000 7 H 3.657976 0.000000 8 H 1.824803 4.176844 0.000000 9 C 3.346205 3.442857 4.301966 0.000000 10 H 3.592786 3.865760 4.898640 1.076776 0.000000 11 C 3.508248 4.381523 4.104352 1.315113 2.071988 12 H 3.781188 4.483837 3.878244 2.090650 3.040583 13 C 3.614752 2.168711 4.314543 1.507860 2.198354 14 H 4.142116 2.557699 4.404356 2.142498 3.059131 15 H 3.878455 5.329043 4.580564 2.091500 2.416166 16 H 4.484182 2.401786 5.329262 2.135018 2.444039 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 C 2.502059 2.758835 0.000000 14 H 2.667200 2.503811 1.084152 0.000000 15 H 1.073938 1.824602 3.483991 3.732211 0.000000 16 H 3.288655 3.657590 1.085101 1.752087 4.176452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9633378 2.7551283 2.0049787 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 222.4217961208 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) = -231.690009268 A.U. after 8 cycles Convg = 0.6482D-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 -0.000549785 -0.000657232 -0.000383653 2 1 0.000028666 0.000026853 0.000057040 3 6 0.000198457 -0.000518000 -0.000275766 4 1 0.000032788 -0.000054164 0.000007637 5 6 -0.001587384 0.000829210 0.000186088 6 1 -0.000204396 0.000014764 -0.000028931 7 1 -0.000053745 0.000075693 -0.000045804 8 1 -0.000040219 0.000184408 -0.000067197 9 6 0.000014320 0.000688466 -0.000373828 10 1 0.000015618 -0.000002837 0.000027694 11 6 0.002075590 -0.000490880 0.000426701 12 1 0.000145254 0.000024207 0.000042258 13 6 -0.000143937 -0.000394295 0.000245441 14 1 -0.000034551 -0.000060102 0.000034833 15 1 -0.000038637 0.000224104 0.000096468 16 1 0.000141962 0.000109804 0.000051021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075590 RMS 0.000463626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027590 Magnitude of corrector gradient = 0.0024881666 Magnitude of analytic gradient = 0.0032120926 Magnitude of difference = 0.0017456828 Angle between gradients (degrees)= 32.6334 Pt 29 Step number 42 out of a maximum of 50 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 -1.529242 -0.003966 0.276717 2 1 0 -1.914738 0.146679 1.270794 3 6 0 -0.727385 1.140659 -0.289992 4 1 0 -0.677141 1.068959 -1.370599 5 6 0 -1.730773 -1.151326 -0.333762 6 1 0 -1.349587 -1.342242 -1.319303 7 1 0 -1.207436 2.082460 -0.043216 8 1 0 -2.279263 -1.950267 0.127630 9 6 0 1.528838 0.005906 -0.277024 10 1 0 1.913961 0.158931 -1.270777 11 6 0 1.738222 -1.141004 0.333756 12 1 0 1.357752 -1.334258 1.319149 13 6 0 0.720292 1.145261 0.290230 14 1 0 0.670548 1.072748 1.370859 15 1 0 2.291275 -1.936397 -0.127992 16 1 0 1.194762 2.090058 0.043816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076796 0.000000 3 C 1.508078 2.198603 0.000000 4 H 2.142638 3.059281 1.084148 0.000000 5 C 1.315193 2.072018 2.502378 2.667365 0.000000 6 H 2.090583 3.040540 2.758878 2.503738 1.073799 7 H 2.135203 2.444207 1.085513 1.752240 3.288719 8 H 2.091135 2.415965 3.483756 3.731917 1.073326 9 C 3.107826 3.778064 2.525544 2.681852 3.459403 10 H 3.778481 4.595505 2.983695 2.748076 3.984828 11 C 3.460120 3.985008 3.416762 3.690899 3.532649 12 H 3.345306 3.592311 3.614186 4.141374 3.507785 13 C 2.526126 2.983631 1.559631 2.171864 3.416343 14 H 2.682450 2.747967 2.171925 3.054811 3.690336 15 H 4.300515 4.897586 4.313563 4.403150 4.103114 16 H 3.443744 3.866676 2.169663 2.558756 4.382680 6 7 8 9 10 6 H 0.000000 7 H 3.657484 0.000000 8 H 1.824173 4.176229 0.000000 9 C 3.345023 3.442955 4.300231 0.000000 10 H 3.592578 3.866522 4.897692 1.076700 0.000000 11 C 3.508228 4.382891 4.103362 1.316167 2.072496 12 H 3.780367 4.484439 3.876475 2.091190 3.040838 13 C 3.614231 2.169254 4.313474 1.507863 2.198734 14 H 4.141267 2.558506 4.402910 2.142505 3.059309 15 H 3.876611 5.329107 4.577701 2.091904 2.416345 16 H 4.484694 2.403786 5.329174 2.135002 2.444310 11 12 13 14 15 11 C 0.000000 12 H 1.073827 0.000000 13 C 2.503015 2.759175 0.000000 14 H 2.667622 2.503717 1.084201 0.000000 15 H 1.073186 1.824350 3.484180 3.732058 0.000000 16 H 3.289251 3.657728 1.085579 1.752359 4.176625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9628223 2.7549932 2.0048401 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 222.4143627504 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) = -231.690009206 A.U. after 8 cycles Convg = 0.6907D-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 -0.000088355 0.000687900 0.000272381 2 1 0.000042613 -0.000008300 -0.000019738 3 6 -0.000051588 -0.000247853 -0.000211177 4 1 0.000032395 -0.000073070 -0.000039097 5 6 -0.001610491 -0.000134779 -0.000524768 6 1 -0.000184152 0.000025373 -0.000047780 7 1 0.000078687 -0.000104338 -0.000073930 8 1 -0.000286093 -0.000068636 0.000060272 9 6 0.000551437 -0.000530625 0.000413524 10 1 -0.000079996 0.000020047 -0.000057444 11 6 0.001184870 0.001058864 -0.000027096 12 1 0.000235761 0.000015311 0.000035812 13 6 0.000000135 -0.000333219 0.000240219 14 1 -0.000030424 -0.000066025 -0.000001073 15 1 0.000361302 -0.000109955 -0.000088613 16 1 -0.000156102 -0.000130694 0.000068509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610491 RMS 0.000393468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024269 Magnitude of corrector gradient = 0.0025143468 Magnitude of analytic gradient = 0.0027260280 Magnitude of difference = 0.0016272609 Angle between gradients (degrees)= 35.8940 Pt 29 Step number 43 out of a maximum of 50 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 -1.528676 -0.003529 0.276938 2 1 0 -1.914216 0.146707 1.270928 3 6 0 -0.727236 1.140791 -0.289882 4 1 0 -0.677192 1.069148 -1.370559 5 6 0 -1.731119 -1.151579 -0.334092 6 1 0 -1.350082 -1.342341 -1.319740 7 1 0 -1.206578 2.082483 -0.042714 8 1 0 -2.280870 -1.950260 0.127312 9 6 0 1.529287 0.005610 -0.276624 10 1 0 1.913647 0.158702 -1.270729 11 6 0 1.737457 -1.140761 0.333515 12 1 0 1.357718 -1.334267 1.319094 13 6 0 0.720469 1.144964 0.290196 14 1 0 0.670776 1.072934 1.370812 15 1 0 2.292375 -1.936102 -0.127787 16 1 0 1.193779 2.089684 0.043213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076675 0.000000 3 C 1.507667 2.198466 0.000000 4 H 2.142406 3.059179 1.084204 0.000000 5 C 1.316191 2.072477 2.502937 2.667705 0.000000 6 H 2.091337 3.040899 2.759436 2.504125 1.073816 7 H 2.134800 2.444102 1.085193 1.752218 3.289255 8 H 2.092354 2.416519 3.484599 3.732589 1.073784 9 C 3.107676 3.777901 2.526006 2.682603 3.460150 10 H 3.777721 4.594856 2.983425 2.747968 3.984777 11 C 3.458919 3.983846 3.415965 3.690271 3.532257 12 H 3.344880 3.591818 3.614105 4.141436 3.508178 13 C 2.525443 2.983273 1.559602 2.171937 3.416742 14 H 2.681962 2.747737 2.171854 3.054856 3.691105 15 H 4.301055 4.897949 4.314116 4.403901 4.104454 16 H 3.442082 3.865498 2.168329 2.557494 4.382142 6 7 8 9 10 6 H 0.000000 7 H 3.657979 0.000000 8 H 1.824799 4.176844 0.000000 9 C 3.346016 3.442829 4.301847 0.000000 10 H 3.592695 3.865845 4.898593 1.076761 0.000000 11 C 3.508102 4.381574 4.104237 1.315208 2.072015 12 H 3.780963 4.483783 3.878029 2.090699 3.040592 13 C 3.614659 2.168705 4.314508 1.507846 2.198380 14 H 4.142039 2.557675 4.404340 2.142491 3.059132 15 H 3.878246 5.329065 4.580377 2.091579 2.416186 16 H 4.484157 2.401905 5.329297 2.135000 2.444043 11 12 13 14 15 11 C 0.000000 12 H 1.073784 0.000000 13 C 2.502135 2.758859 0.000000 14 H 2.667253 2.503833 1.084153 0.000000 15 H 1.073919 1.824625 3.484044 3.732248 0.000000 16 H 3.288713 3.657621 1.085135 1.752094 4.176494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9631769 2.7552269 2.0050013 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 222.4215150255 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) = -231.690008964 A.U. after 8 cycles Convg = 0.7217D-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 -0.000541342 -0.000638722 -0.000373586 2 1 0.000027970 0.000028115 0.000058697 3 6 0.000181240 -0.000498277 -0.000280111 4 1 0.000032770 -0.000056430 0.000004504 5 6 -0.001580523 0.000814796 0.000171108 6 1 -0.000207486 0.000014571 -0.000027251 7 1 -0.000049981 0.000069691 -0.000046648 8 1 -0.000046278 0.000180636 -0.000065085 9 6 0.000062767 0.000568372 -0.000305396 10 1 0.000010569 0.000003234 0.000015950 11 6 0.002021306 -0.000373253 0.000379578 12 1 0.000154058 0.000022018 0.000038901 13 6 -0.000125136 -0.000384083 0.000250084 14 1 -0.000033411 -0.000062425 0.000034575 15 1 -0.000026930 0.000219061 0.000093101 16 1 0.000120408 0.000092696 0.000051578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021306 RMS 0.000447766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022515 Magnitude of corrector gradient = 0.0024852011 Magnitude of analytic gradient = 0.0031022145 Magnitude of difference = 0.0015640413 Angle between gradients (degrees)= 29.9980 Pt 29 Step number 44 out of a maximum of 50 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 -1.529229 -0.003953 0.276719 2 1 0 -1.914752 0.146694 1.270787 3 6 0 -0.727390 1.140674 -0.289992 4 1 0 -0.677151 1.068978 -1.370602 5 6 0 -1.730727 -1.151337 -0.333762 6 1 0 -1.349527 -1.342254 -1.319294 7 1 0 -1.207408 2.082473 -0.043185 8 1 0 -2.279227 -1.950285 0.127629 9 6 0 1.528879 0.005879 -0.276993 10 1 0 1.913957 0.158934 -1.270773 11 6 0 1.738122 -1.140987 0.333728 12 1 0 1.357675 -1.334266 1.319118 13 6 0 0.720314 1.145250 0.290233 14 1 0 0.670582 1.072770 1.370864 15 1 0 2.291206 -1.936398 -0.127996 16 1 0 1.194687 2.090041 0.043759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076797 0.000000 3 C 1.508071 2.198603 0.000000 4 H 2.142635 3.059281 1.084151 0.000000 5 C 1.315210 2.072034 2.502382 2.667369 0.000000 6 H 2.090598 3.040553 2.758886 2.503750 1.073795 7 H 2.135200 2.444197 1.085502 1.752250 3.288742 8 H 2.091156 2.415982 3.483767 3.731929 1.073336 9 C 3.107849 3.778101 2.525605 2.681927 3.459394 10 H 3.778465 4.595508 2.983699 2.748088 3.984787 11 C 3.460012 3.984932 3.416687 3.690831 3.532501 12 H 3.345227 3.592263 3.614147 4.141340 3.507663 13 C 2.526122 2.983650 1.559656 2.171889 3.416326 14 H 2.682472 2.748014 2.171952 3.054838 3.690350 15 H 4.300449 4.897545 4.313529 4.403124 4.102999 16 H 3.443661 3.866627 2.169578 2.558665 4.382591 6 7 8 9 10 6 H 0.000000 7 H 3.657513 0.000000 8 H 1.824179 4.176255 0.000000 9 C 3.345008 3.442989 4.300229 0.000000 10 H 3.592527 3.866509 4.897665 1.076712 0.000000 11 C 3.508072 4.382796 4.103234 1.316080 2.072472 12 H 3.780242 4.484375 3.876361 2.091141 3.040828 13 C 3.614207 2.169254 4.313469 1.507876 2.198714 14 H 4.141272 2.558492 4.402938 2.142513 3.059301 15 H 3.876485 5.329053 4.577596 2.091837 2.416335 16 H 4.484595 2.403680 5.329104 2.135017 2.444283 11 12 13 14 15 11 C 0.000000 12 H 1.073820 0.000000 13 C 2.502939 2.759136 0.000000 14 H 2.667585 2.503716 1.084200 0.000000 15 H 1.073205 1.824331 3.484131 3.732036 0.000000 16 H 3.289217 3.657730 1.085546 1.752351 4.176610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9628353 2.7550844 2.0048839 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 222.4158518349 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) = -231.690008863 A.U. after 8 cycles Convg = 0.7494D-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 -0.000097589 0.000667317 0.000261373 2 1 0.000043249 -0.000009049 -0.000020895 3 6 -0.000036933 -0.000264897 -0.000206950 4 1 0.000032874 -0.000071595 -0.000036094 5 6 -0.001614062 -0.000120806 -0.000508752 6 1 -0.000182995 0.000025572 -0.000049637 7 1 0.000075358 -0.000099037 -0.000073783 8 1 -0.000281224 -0.000063413 0.000057686 9 6 0.000507097 -0.000420440 0.000350423 10 1 -0.000075214 0.000014708 -0.000046707 11 6 0.001233385 0.000948417 0.000015329 12 1 0.000229175 0.000017391 0.000039286 13 6 -0.000016415 -0.000341646 0.000235644 14 1 -0.000031892 -0.000064508 -0.000000809 15 1 0.000350880 -0.000103352 -0.000084742 16 1 -0.000135693 -0.000114663 0.000068627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614062 RMS 0.000383652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019839 Magnitude of corrector gradient = 0.0025084163 Magnitude of analytic gradient = 0.0026580171 Magnitude of difference = 0.0014597375 Angle between gradients (degrees)= 32.6604 Pt 29 Step number 45 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29219 NET REACTION COORDINATE UP TO THIS POINT = 9.01363 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 45 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 0.31434 3 -0.00465 0.62854 4 -0.00965 0.94275 5 -0.01552 1.25695 6 -0.02167 1.57115 7 -0.02768 1.88532 8 -0.03325 2.19945 9 -0.03822 2.51347 10 -0.04255 2.82735 11 -0.04629 3.14118 12 -0.04954 3.45511 13 -0.05239 3.76920 14 -0.05490 4.08340 15 -0.05712 4.39765 16 -0.05907 4.71192 17 -0.06079 5.02619 18 -0.06230 5.34025 19 -0.06363 5.65343 20 -0.06479 5.96614 21 -0.06581 6.27635 22 -0.06672 6.58969 23 -0.06750 6.89948 24 -0.06819 7.20991 25 -0.06878 7.51161 26 -0.06930 7.82139 27 -0.06974 8.12399 28 -0.07012 8.42621 29 -0.07043 8.72144 30 -0.07069 9.01363 -------------------------------------------------------------------------- Total number of points: 29 Total number of gradient calculations: 239 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 -1.529229 -0.003953 0.276719 2 1 0 -1.914752 0.146694 1.270787 3 6 0 -0.727390 1.140674 -0.289992 4 1 0 -0.677151 1.068978 -1.370602 5 6 0 -1.730727 -1.151337 -0.333762 6 1 0 -1.349527 -1.342254 -1.319294 7 1 0 -1.207408 2.082473 -0.043185 8 1 0 -2.279227 -1.950285 0.127629 9 6 0 1.528879 0.005879 -0.276993 10 1 0 1.913957 0.158934 -1.270773 11 6 0 1.738122 -1.140987 0.333728 12 1 0 1.357675 -1.334266 1.319118 13 6 0 0.720314 1.145250 0.290233 14 1 0 0.670582 1.072770 1.370864 15 1 0 2.291206 -1.936398 -0.127996 16 1 0 1.194687 2.090041 0.043759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076797 0.000000 3 C 1.508071 2.198603 0.000000 4 H 2.142635 3.059281 1.084151 0.000000 5 C 1.315210 2.072034 2.502382 2.667369 0.000000 6 H 2.090598 3.040553 2.758886 2.503750 1.073795 7 H 2.135200 2.444197 1.085502 1.752250 3.288742 8 H 2.091156 2.415982 3.483767 3.731929 1.073336 9 C 3.107849 3.778101 2.525605 2.681927 3.459394 10 H 3.778465 4.595508 2.983699 2.748088 3.984787 11 C 3.460012 3.984932 3.416687 3.690831 3.532501 12 H 3.345227 3.592263 3.614147 4.141340 3.507663 13 C 2.526122 2.983650 1.559656 2.171889 3.416326 14 H 2.682472 2.748014 2.171952 3.054838 3.690350 15 H 4.300449 4.897545 4.313529 4.403124 4.102999 16 H 3.443661 3.866627 2.169578 2.558665 4.382591 6 7 8 9 10 6 H 0.000000 7 H 3.657513 0.000000 8 H 1.824179 4.176255 0.000000 9 C 3.345008 3.442989 4.300229 0.000000 10 H 3.592527 3.866509 4.897665 1.076712 0.000000 11 C 3.508072 4.382796 4.103234 1.316080 2.072472 12 H 3.780242 4.484375 3.876361 2.091141 3.040828 13 C 3.614207 2.169254 4.313469 1.507876 2.198714 14 H 4.141272 2.558492 4.402938 2.142513 3.059301 15 H 3.876485 5.329053 4.577596 2.091837 2.416335 16 H 4.484595 2.403680 5.329104 2.135017 2.444283 11 12 13 14 15 11 C 0.000000 12 H 1.073820 0.000000 13 C 2.502939 2.759136 0.000000 14 H 2.667585 2.503716 1.084200 0.000000 15 H 1.073205 1.824331 3.484131 3.732036 0.000000 16 H 3.289217 3.657730 1.085546 1.752351 4.176610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9628353 2.7550844 2.0048839 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16745 -11.16742 -11.16676 -11.16653 -11.15344 Alpha occ. eigenvalues -- -11.15328 -1.09832 -1.04447 -0.97430 -0.86606 Alpha occ. eigenvalues -- -0.75459 -0.75191 -0.65402 -0.63485 -0.60219 Alpha occ. eigenvalues -- -0.57971 -0.55993 -0.51251 -0.50994 -0.46759 Alpha occ. eigenvalues -- -0.46623 -0.35709 -0.35637 Alpha virt. eigenvalues -- 0.18856 0.19441 0.29182 0.29453 0.30432 Alpha virt. eigenvalues -- 0.33049 0.33416 0.34999 0.36723 0.38054 Alpha virt. eigenvalues -- 0.38450 0.38692 0.43712 0.50983 0.52458 Alpha virt. eigenvalues -- 0.59362 0.60954 0.86271 0.86840 0.93064 Alpha virt. eigenvalues -- 0.93184 0.96251 1.02225 1.04425 1.05760 Alpha virt. eigenvalues -- 1.07417 1.09094 1.12102 1.12318 1.18038 Alpha virt. eigenvalues -- 1.18870 1.20831 1.29334 1.30808 1.34779 Alpha virt. eigenvalues -- 1.34973 1.36750 1.39819 1.40261 1.44567 Alpha virt. eigenvalues -- 1.45625 1.51606 1.61597 1.62932 1.66253 Alpha virt. eigenvalues -- 1.73466 1.78396 1.97717 2.13166 2.35510 Alpha virt. eigenvalues -- 2.50282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284614 0.400507 0.276516 -0.047788 0.541396 -0.053805 2 H 0.400507 0.462258 -0.040208 0.002178 -0.041922 0.002324 3 C 0.276516 -0.040208 5.456083 0.391542 -0.083389 -0.002193 4 H -0.047788 0.002178 0.391542 0.496621 0.001065 0.002069 5 C 0.541396 -0.041922 -0.083389 0.001065 5.186770 0.399490 6 H -0.053805 0.002324 -0.002193 0.002069 0.399490 0.466364 7 H -0.045546 -0.001515 0.387395 -0.023610 0.002199 0.000046 8 H -0.051341 -0.002194 0.002572 0.000034 0.395957 -0.021736 9 C -0.004155 0.000078 -0.094225 -0.002262 0.000339 0.000636 10 H 0.000078 0.000004 0.000548 0.001251 -0.000019 0.000040 11 C 0.000329 -0.000019 0.000250 0.000307 0.000724 0.000387 12 H 0.000636 0.000040 -0.000050 0.000018 0.000387 0.000011 13 C -0.094093 0.000552 0.242190 -0.041807 0.000249 -0.000049 14 H -0.002259 0.001253 -0.041799 0.002856 0.000308 0.000019 15 H 0.000020 0.000000 -0.000066 -0.000002 0.000088 0.000004 16 H 0.003878 -0.000043 -0.042446 -0.000490 -0.000039 0.000001 7 8 9 10 11 12 1 C -0.045546 -0.051341 -0.004155 0.000078 0.000329 0.000636 2 H -0.001515 -0.002194 0.000078 0.000004 -0.000019 0.000040 3 C 0.387395 0.002572 -0.094225 0.000548 0.000250 -0.000050 4 H -0.023610 0.000034 -0.002262 0.001251 0.000307 0.000018 5 C 0.002199 0.395957 0.000339 -0.000019 0.000724 0.000387 6 H 0.000046 -0.021736 0.000636 0.000040 0.000387 0.000011 7 H 0.504268 -0.000056 0.003888 -0.000043 -0.000039 0.000001 8 H -0.000056 0.470132 0.000021 0.000000 0.000088 0.000004 9 C 0.003888 0.000021 5.284838 0.400469 0.541470 -0.053772 10 H -0.000043 0.000000 0.400469 0.462222 -0.041894 0.002320 11 C -0.000039 0.000088 0.541470 -0.041894 5.186811 0.399420 12 H 0.000001 0.000004 -0.053772 0.002320 0.399420 0.466398 13 C -0.042488 -0.000066 0.276292 -0.040200 -0.083269 -0.002176 14 H -0.000492 -0.000002 -0.047784 0.002177 0.001051 0.002067 15 H 0.000001 0.000000 -0.051270 -0.002178 0.395903 -0.021728 16 H -0.001666 0.000001 -0.045577 -0.001514 0.002195 0.000045 13 14 15 16 1 C -0.094093 -0.002259 0.000020 0.003878 2 H 0.000552 0.001253 0.000000 -0.000043 3 C 0.242190 -0.041799 -0.000066 -0.042446 4 H -0.041807 0.002856 -0.000002 -0.000490 5 C 0.000249 0.000308 0.000088 -0.000039 6 H -0.000049 0.000019 0.000004 0.000001 7 H -0.042488 -0.000492 0.000001 -0.001666 8 H -0.000066 -0.000002 0.000000 0.000001 9 C 0.276292 -0.047784 -0.051270 -0.045577 10 H -0.040200 0.002177 -0.002178 -0.001514 11 C -0.083269 0.001051 0.395903 0.002195 12 H -0.002176 0.002067 -0.021728 0.000045 13 C 5.456162 0.391554 0.002565 0.387422 14 H 0.391554 0.496567 0.000034 -0.023601 15 H 0.002565 0.000034 0.470049 -0.000056 16 H 0.387422 -0.023601 -0.000056 0.504208 Mulliken atomic charges: 1 1 C -0.208987 2 H 0.216708 3 C -0.452720 4 H 0.218019 5 C -0.403603 6 H 0.206393 7 H 0.217657 8 H 0.206588 9 C -0.208986 10 H 0.216736 11 C -0.403714 12 H 0.206378 13 C -0.452837 14 H 0.218051 15 H 0.206636 16 H 0.217682 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007721 3 C -0.017045 5 C 0.009378 9 C 0.007751 11 C 0.009299 13 C -0.017104 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.496019 2 H 0.480498 3 C -0.926007 4 H 0.382334 5 C -0.871658 6 H 0.335795 7 H 0.506488 8 H 0.588496 9 C -0.496865 10 H 0.480781 11 C -0.870877 12 H 0.335495 13 C -0.925914 14 H 0.382338 15 H 0.588498 16 H 0.506619 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015521 2 H 0.000000 3 C -0.037185 4 H 0.000000 5 C 0.052632 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.016084 10 H 0.000000 11 C 0.053115 12 H 0.000000 13 C -0.036957 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 668.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.2866 Z= -0.0003 Tot= 0.2866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9886 YY= -37.1617 ZZ= -37.2108 XY= -0.0132 XZ= -2.1616 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2016 YY= 1.6253 ZZ= 1.5762 XY= -0.0132 XZ= -2.1616 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0236 YYY= -1.2790 ZZZ= -0.0002 XYY= -0.0152 XXY= -3.6222 XXZ= -0.0025 XZZ= -0.0001 YZZ= -0.6818 YYZ= -0.0046 XYZ= -0.6843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.1640 YYYY= -290.5378 ZZZZ= -92.8502 XXXY= -0.5906 XXXZ= -31.7702 YYYX= -0.2429 YYYZ= -0.0498 ZZZX= -14.6247 ZZZY= -0.0480 XXYY= -123.7527 XXZZ= -102.2005 YYZZ= -66.3219 XXYZ= -0.0594 YYXZ= -5.5402 ZZXY= -0.1064 N-N= 2.224158518349D+02 E-N=-9.831685783075D+02 KE= 2.312868526620D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.101 -0.092 60.704 -4.053 -0.021 46.882 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097589 0.000667317 0.000261373 2 1 0.000043249 -0.000009049 -0.000020895 3 6 -0.000036933 -0.000264897 -0.000206950 4 1 0.000032874 -0.000071595 -0.000036094 5 6 -0.001614062 -0.000120806 -0.000508752 6 1 -0.000182995 0.000025572 -0.000049637 7 1 0.000075358 -0.000099037 -0.000073783 8 1 -0.000281224 -0.000063413 0.000057686 9 6 0.000507097 -0.000420440 0.000350423 10 1 -0.000075214 0.000014708 -0.000046707 11 6 0.001233385 0.000948417 0.000015329 12 1 0.000229175 0.000017391 0.000039286 13 6 -0.000016415 -0.000341646 0.000235644 14 1 -0.000031892 -0.000064508 -0.000000809 15 1 0.000350880 -0.000103352 -0.000084742 16 1 -0.000135693 -0.000114663 0.000068627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614062 RMS 0.000383652 This type of calculation cannot be archived. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 32 minutes 42.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:42:48 2010.