Entering Link 1 = C:\G09W\l1.exe PID= 3008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairirc.chk -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97656 -1.20638 -0.25711 H 1.30033 -2.12605 0.19798 H 0.82207 -1.278 -1.31774 C 1.4125 -0.00037 0.27739 C 0.97714 1.20613 -0.25648 H 1.80268 -0.00079 1.28003 H 1.30121 2.12534 0.19936 H 0.82311 1.27858 -1.31713 C -0.97681 -1.20605 0.25694 H -1.30153 -2.12558 -0.19779 H -0.82154 -1.27788 1.31746 C -1.41275 0.00013 -0.27721 C -0.97652 1.20649 0.25635 H -1.80473 -0.0001 -1.27913 H -1.30069 2.12581 -0.1992 H -0.82168 1.27897 1.31688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976559 -1.206377 -0.257109 2 1 0 1.300331 -2.126054 0.197980 3 1 0 0.822072 -1.277998 -1.317737 4 6 0 1.412496 -0.000373 0.277388 5 6 0 0.977144 1.206132 -0.256484 6 1 0 1.802679 -0.000792 1.280025 7 1 0 1.301211 2.125338 0.199355 8 1 0 0.823111 1.278583 -1.317126 9 6 0 -0.976808 -1.206054 0.256942 10 1 0 -1.301529 -2.125580 -0.197788 11 1 0 -0.821538 -1.277881 1.317463 12 6 0 -1.412749 0.000130 -0.277206 13 6 0 -0.976516 1.206492 0.256349 14 1 0 -1.804725 -0.000104 -1.279128 15 1 0 -1.300691 2.125808 -0.199198 16 1 0 -0.821676 1.278972 1.316877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074210 1.801480 0.000000 4 C 1.389307 2.130119 2.127287 0.000000 5 C 2.412509 3.378529 2.705773 1.389318 0.000000 6 H 2.121011 2.437194 3.056340 1.075883 2.121093 7 H 3.378473 4.251392 3.756839 2.130051 1.075987 8 H 2.705957 3.756972 2.556581 2.127340 1.074214 9 C 2.019875 2.456673 2.391811 2.676352 3.146455 10 H 2.457263 2.631788 2.546048 3.479688 4.036843 11 H 2.391139 2.544596 3.105758 2.775733 3.447156 12 C 2.676725 3.479550 2.776822 2.879164 2.677024 13 C 3.146439 4.036497 3.447514 2.676630 2.019848 14 H 3.199244 4.042634 2.921398 3.573969 3.199937 15 H 4.036419 5.000140 4.164510 3.479822 2.457156 16 H 3.447904 4.165219 4.022585 2.776470 2.390925 6 7 8 9 10 6 H 0.000000 7 H 2.437160 0.000000 8 H 3.056394 1.801468 0.000000 9 C 3.197641 4.036194 3.448307 0.000000 10 H 4.041629 5.000228 4.165973 1.075989 0.000000 11 H 2.918711 4.163908 4.022615 1.074231 1.801380 12 C 3.572667 3.479827 2.777579 1.389331 2.130099 13 C 3.198340 2.456740 2.391585 2.412546 3.378546 14 H 4.422966 4.043545 2.922671 2.121149 2.437242 15 H 4.042454 2.632249 2.545209 3.378501 4.251388 16 H 2.920000 2.543981 3.105366 2.706082 3.757052 11 12 13 14 15 11 H 0.000000 12 C 2.127396 0.000000 13 C 2.705936 1.389348 0.000000 14 H 3.056412 1.075868 2.121200 0.000000 15 H 3.756986 2.130058 1.075990 2.437170 0.000000 16 H 2.556853 2.127417 1.074220 3.056413 1.801407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904882 4.0347956 2.4718125 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7681691076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619321918 A.U. after 11 cycles Convg = 0.3049D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent 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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.19D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 5.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.86D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.91D-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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74766 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50789 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33724 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20691 0.28004 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57358 0.87994 0.88836 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98264 1.06944 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12114 1.14716 1.20023 Alpha virt. eigenvalues -- 1.26127 1.28947 1.29567 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34297 1.38368 1.40638 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48840 1.61261 1.62721 1.67694 Alpha virt. eigenvalues -- 1.77706 1.95880 2.00069 2.28260 2.30810 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373489 0.387647 0.397039 0.438444 -0.112805 -0.042460 2 H 0.387647 0.471716 -0.024066 -0.044478 0.003386 -0.002381 3 H 0.397039 -0.024066 0.474376 -0.049703 0.000549 0.002278 4 C 0.438444 -0.044478 -0.049703 5.303655 0.438452 0.407690 5 C -0.112805 0.003386 0.000549 0.438452 5.373440 -0.042445 6 H -0.042460 -0.002381 0.002278 0.407690 -0.042445 0.468975 7 H 0.003387 -0.000062 -0.000042 -0.044493 0.387649 -0.002383 8 H 0.000547 -0.000042 0.001855 -0.049692 0.397040 0.002277 9 C 0.093274 -0.010576 -0.021022 -0.055904 -0.018443 0.000217 10 H -0.010538 -0.000292 -0.000564 0.001085 0.000187 -0.000017 11 H -0.021089 -0.000567 0.000964 -0.006411 0.000462 0.000404 12 C -0.055832 0.001084 -0.006379 -0.052672 -0.055791 0.000011 13 C -0.018445 0.000187 0.000462 -0.055871 0.093266 0.000221 14 H 0.000216 -0.000016 0.000400 0.000010 0.000220 0.000004 15 H 0.000187 0.000000 -0.000011 0.001085 -0.010540 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006403 -0.021096 0.000402 7 8 9 10 11 12 1 C 0.003387 0.000547 0.093274 -0.010538 -0.021089 -0.055832 2 H -0.000062 -0.000042 -0.010576 -0.000292 -0.000567 0.001084 3 H -0.000042 0.001855 -0.021022 -0.000564 0.000964 -0.006379 4 C -0.044493 -0.049692 -0.055904 0.001085 -0.006411 -0.052672 5 C 0.387649 0.397040 -0.018443 0.000187 0.000462 -0.055791 6 H -0.002383 0.002277 0.000217 -0.000017 0.000404 0.000011 7 H 0.471759 -0.024072 0.000187 0.000000 -0.000011 0.001084 8 H -0.024072 0.474370 0.000462 -0.000011 -0.000005 -0.006370 9 C 0.000187 0.000462 5.373458 0.387645 0.397063 0.438431 10 H 0.000000 -0.000011 0.387645 0.471741 -0.024085 -0.044478 11 H -0.000011 -0.000005 0.397063 -0.024085 0.474450 -0.049699 12 C 0.001084 -0.006370 0.438431 -0.044478 -0.049699 5.303533 13 C -0.010572 -0.021033 -0.112778 0.003385 0.000556 0.438439 14 H -0.000016 0.000398 -0.042425 -0.002381 0.002276 0.407694 15 H -0.000291 -0.000567 0.003386 -0.000062 -0.000042 -0.044490 16 H -0.000570 0.000964 0.000554 -0.000042 0.001853 -0.049693 13 14 15 16 1 C -0.018445 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000462 0.000400 -0.000011 -0.000005 4 C -0.055871 0.000010 0.001085 -0.006403 5 C 0.093266 0.000220 -0.010540 -0.021096 6 H 0.000221 0.000004 -0.000017 0.000402 7 H -0.010572 -0.000016 -0.000291 -0.000570 8 H -0.021033 0.000398 -0.000567 0.000964 9 C -0.112778 -0.042425 0.003386 0.000554 10 H 0.003385 -0.002381 -0.000062 -0.000042 11 H 0.000556 0.002276 -0.000042 0.001853 12 C 0.438439 0.407694 -0.044490 -0.049693 13 C 5.373427 -0.042415 0.387647 0.397067 14 H -0.042415 0.468856 -0.002383 0.002275 15 H 0.387647 -0.002383 0.471774 -0.024084 16 H 0.397067 0.002275 -0.024084 0.474432 Mulliken atomic charges: 1 1 C -0.433521 2 H 0.218473 3 H 0.223870 4 C -0.224795 5 C -0.433530 6 H 0.207224 7 H 0.218446 8 H 0.223879 9 C -0.433528 10 H 0.218427 11 H 0.223881 12 C -0.224873 13 C -0.433543 14 H 0.207288 15 H 0.218407 16 H 0.223895 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008821 4 C -0.017571 5 C 0.008795 9 C 0.008779 12 C -0.017584 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980253 2 H 0.531991 3 H 0.401353 4 C -0.372710 5 C -0.980403 6 H 0.466690 7 H 0.531919 8 H 0.401478 9 C -0.980314 10 H 0.532099 11 H 0.401296 12 C -0.373377 13 C -0.980396 14 H 0.467245 15 H 0.531983 16 H 0.401400 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046909 2 H 0.000000 3 H 0.000000 4 C 0.093979 5 C -0.047006 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046919 10 H 0.000000 11 H 0.000000 12 C 0.093868 13 C -0.047013 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0005 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3821 YY= -35.6405 ZZ= -36.8788 XY= 0.0018 XZ= 2.0281 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4150 YY= 3.3266 ZZ= 2.0884 XY= 0.0018 XZ= 2.0281 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0189 YYY= -0.0042 ZZZ= 0.0005 XYY= -0.0001 XXY= -0.0029 XXZ= -0.0122 XZZ= 0.0042 YZZ= 0.0021 YYZ= 0.0022 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6019 YYYY= -308.2616 ZZZZ= -86.4819 XXXY= 0.0130 XXXZ= 13.2268 YYYX= 0.0047 YYYZ= -0.0036 ZZZX= 2.6629 ZZZY= -0.0008 XXYY= -111.4658 XXZZ= -73.4679 YYZZ= -68.8277 XXYZ= -0.0011 YYXZ= 4.0323 ZZXY= 0.0002 N-N= 2.317681691076D+02 E-N=-1.001876722612D+03 KE= 2.312271060981D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.905 0.001 69.177 7.412 -0.002 45.871 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 0.000030076 0.000035265 -0.000063330 2 1 -0.000016194 -0.000011528 0.000002739 3 1 0.000037913 -0.000007791 -0.000032850 4 6 -0.000159925 -0.000006768 0.000107969 5 6 0.000032512 -0.000036337 -0.000077070 6 1 0.000101454 0.000007652 -0.000045506 7 1 -0.000022407 0.000015941 -0.000003090 8 1 0.000043620 -0.000003026 -0.000032378 9 6 -0.000051982 0.000034756 0.000081205 10 1 0.000040104 -0.000013993 -0.000021472 11 1 -0.000063423 0.000010697 0.000020276 12 6 0.000153426 0.000006716 -0.000064439 13 6 -0.000039819 -0.000039304 0.000081683 14 1 -0.000048890 0.000002628 0.000024062 15 1 0.000031233 0.000016975 -0.000006588 16 1 -0.000067697 -0.000011884 0.000028789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159925 RMS 0.000053146 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 0.3143 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 0.953778 -1.209855 -0.253881 2 1 0 1.300450 -2.124934 0.195791 3 1 0 0.832572 -1.280381 -1.320536 4 6 0 1.412489 0.006571 0.277400 5 6 0 0.999907 1.202647 -0.259684 6 1 0 1.802664 0.002096 1.280039 7 1 0 1.301094 2.126457 0.201557 8 1 0 0.812562 1.276199 -1.314307 9 6 0 -0.954048 -1.209537 0.253727 10 1 0 -1.301618 -2.124457 -0.195586 11 1 0 -0.832087 -1.280254 1.320306 12 6 0 -1.412758 0.007073 -0.277201 13 6 0 -0.999299 1.203017 0.259571 14 1 0 -1.804723 0.002771 -1.279126 15 1 0 -1.300630 2.126928 -0.201377 16 1 0 -0.811115 1.276588 1.314049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076919 0.000000 3 H 1.075833 1.797617 0.000000 4 C 1.404410 2.136007 2.132123 0.000000 5 C 2.412950 3.372029 2.705335 1.374511 0.000000 6 H 2.131277 2.439686 3.057583 1.075891 2.111039 7 H 3.385119 4.251395 3.760695 2.124165 1.075584 8 H 2.706458 3.753150 2.556667 2.122593 1.073656 9 C 1.974201 2.433941 2.382296 2.660822 3.146453 10 H 2.434483 2.631337 2.555923 3.483012 4.046078 11 H 2.381667 2.554552 3.121720 2.789568 3.466607 12 C 2.661194 3.482912 2.790626 2.879167 2.692704 13 C 3.146442 4.045760 3.466952 2.692308 2.065539 14 H 3.182910 4.042847 2.933176 3.573967 3.216351 15 H 4.027312 5.000169 4.172868 3.476515 2.479953 16 H 3.428652 4.156869 4.022541 2.762607 2.400397 6 7 8 9 10 6 H 0.000000 7 H 2.434668 0.000000 8 H 3.055204 1.805393 0.000000 9 C 3.181325 4.027064 3.429071 0.000000 10 H 4.041814 5.000210 4.157614 1.076924 0.000000 11 H 2.930521 4.172258 4.022624 1.075856 1.797517 12 C 3.572668 3.476491 2.763751 1.404436 2.135985 13 C 3.214742 2.479499 2.401101 2.412986 3.372039 14 H 4.422959 4.043336 2.910848 2.131426 2.439728 15 H 4.042270 2.632741 2.535337 3.385150 4.251389 16 H 2.908149 2.534037 3.089430 2.706572 3.753225 11 12 13 14 15 11 H 0.000000 12 C 2.132233 0.000000 13 C 2.705504 1.374538 0.000000 14 H 3.057650 1.075876 2.111134 0.000000 15 H 3.760843 2.124172 1.075586 2.434686 0.000000 16 H 2.556935 2.122668 1.073662 3.055229 1.805331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904028 4.0339601 2.4714820 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7670704022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620547249 A.U. after 10 cycles Convg = 0.7783D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012650574 -0.002298331 0.001483142 2 1 -0.000019956 0.000186075 -0.000164851 3 1 0.000437136 -0.000073275 0.000222536 4 6 -0.000100540 0.003548223 0.000459395 5 6 0.012593112 -0.001269940 -0.002263882 6 1 0.000150051 0.000140709 -0.000064868 7 1 0.000034781 -0.000077563 0.000008391 8 1 -0.000448931 -0.000164267 0.000468520 9 6 0.012629249 -0.002300591 -0.001466528 10 1 0.000045902 0.000183104 0.000145621 11 1 -0.000464310 -0.000054311 -0.000234731 12 6 0.000093236 0.003561605 -0.000416149 13 6 -0.012599565 -0.001267324 0.002272256 14 1 -0.000097426 0.000135047 0.000043529 15 1 -0.000027957 -0.000076012 -0.000018137 16 1 0.000425793 -0.000173149 -0.000474245 ------------------------------------------------------------------- Cartesian Forces: Max 0.012650574 RMS 0.003798558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.31428 # 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 0.930957 -1.213601 -0.250596 2 1 0 1.300880 -2.123717 0.193188 3 1 0 0.841331 -1.282437 -1.322130 4 6 0 1.412342 0.013226 0.277834 5 6 0 1.022744 1.199712 -0.263075 6 1 0 1.805229 0.004881 1.279332 7 1 0 1.302775 2.127489 0.202725 8 1 0 0.801654 1.273386 -1.310754 9 6 0 -0.931278 -1.213284 0.250473 10 1 0 -1.301661 -2.123245 -0.193204 11 1 0 -0.841321 -1.282240 1.321999 12 6 0 -1.412568 0.013735 -0.277651 13 6 0 -1.022180 1.200097 0.262997 14 1 0 -1.806308 0.005518 -1.278810 15 1 0 -1.302170 2.127961 -0.202683 16 1 0 -0.800599 1.273766 1.310547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078006 0.000000 3 H 1.077477 1.793077 0.000000 4 C 1.419886 2.141522 2.136512 0.000000 5 C 2.415091 3.366113 2.704732 1.360925 0.000000 6 H 2.142365 2.442336 3.058413 1.075838 2.102124 7 H 3.392143 4.251217 3.763736 2.118432 1.075247 8 H 2.706614 3.748516 2.556156 2.117676 1.073284 9 C 1.928468 2.411369 2.370655 2.645303 3.147139 10 H 2.411499 2.631068 2.563951 3.486000 4.055833 11 H 2.370387 2.563459 3.134124 2.801340 3.485295 12 C 2.645599 3.486143 2.801974 2.879007 2.708782 13 C 3.147135 4.055764 3.485438 2.708464 2.111507 14 H 3.167979 4.044136 2.944604 3.575319 3.234401 15 H 4.019352 5.000935 4.180738 3.474417 2.504100 16 H 3.409171 4.148204 4.020086 2.748193 2.409637 6 7 8 9 10 6 H 0.000000 7 H 2.432490 0.000000 8 H 3.053656 1.808655 0.000000 9 C 3.167166 4.019209 3.409400 0.000000 10 H 4.043518 5.000858 4.148488 1.077990 0.000000 11 H 2.943250 4.180451 4.020196 1.077504 1.793054 12 C 3.574702 3.474451 2.748964 1.419905 2.141521 13 C 3.233530 2.503818 2.410069 2.415125 3.366130 14 H 4.425753 4.045257 2.899996 2.142396 2.442302 15 H 4.044721 2.636303 2.526697 3.392171 4.251216 16 H 2.898514 2.525925 3.072203 2.706704 3.748601 11 12 13 14 15 11 H 0.000000 12 C 2.136528 0.000000 13 C 2.704846 1.360941 0.000000 14 H 3.058386 1.075833 2.102153 0.000000 15 H 3.763842 2.118433 1.075260 2.432482 0.000000 16 H 2.556355 2.117677 1.073259 3.053632 1.808614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886286 4.0313057 2.4698703 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7506843395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623961622 A.U. after 11 cycles Convg = 0.3705D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022890914 -0.004006893 0.003115564 2 1 -0.000123598 0.000394126 -0.000297531 3 1 0.000500893 -0.000101587 0.000537215 4 6 0.000089153 0.005370898 0.000896412 5 6 0.022645491 -0.001435283 -0.004374999 6 1 0.000174608 0.000219728 -0.000042656 7 1 0.000352738 -0.000140182 -0.000066373 8 1 -0.000787904 -0.000297545 0.001004911 9 6 0.022878782 -0.004009648 -0.003074219 10 1 0.000120380 0.000383516 0.000289238 11 1 -0.000511766 -0.000102843 -0.000553726 12 6 -0.000055022 0.005367400 -0.000917039 13 6 -0.022670484 -0.001421261 0.004370952 14 1 -0.000156643 0.000221772 0.000033637 15 1 -0.000346496 -0.000145208 0.000066411 16 1 0.000780782 -0.000296991 -0.000987796 ------------------------------------------------------------------- Cartesian Forces: Max 0.022890914 RMS 0.006820014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 0.62843 # 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 0.907863 -1.217359 -0.246947 2 1 0 1.299826 -2.122237 0.190816 3 1 0 0.846419 -1.284087 -1.321690 4 6 0 1.412301 0.018859 0.278583 5 6 0 1.045697 1.197841 -0.266777 6 1 0 1.807870 0.007070 1.278933 7 1 0 1.308532 2.128274 0.202534 8 1 0 0.791293 1.270618 -1.306236 9 6 0 -0.908203 -1.217055 0.246839 10 1 0 -1.300623 -2.121776 -0.190859 11 1 0 -0.846483 -1.283913 1.321552 12 6 0 -1.412496 0.019363 -0.278418 13 6 0 -1.045150 1.198235 0.266710 14 1 0 -1.808785 0.007713 -1.278480 15 1 0 -1.307886 2.128742 -0.202513 16 1 0 -0.790319 1.270994 1.306063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078923 0.000000 3 H 1.078564 1.787666 0.000000 4 C 1.434878 2.145844 2.139805 0.000000 5 C 2.419211 3.361084 2.704167 1.349746 0.000000 6 H 2.153497 2.444597 3.058548 1.075785 2.094770 7 H 3.399387 4.250536 3.765769 2.113335 1.074729 8 H 2.706605 3.743158 2.555346 2.112866 1.072610 9 C 1.882000 2.387024 2.354459 2.629302 3.148532 10 H 2.387159 2.628310 2.567157 3.487499 4.065813 11 H 2.354220 2.566709 3.138893 2.808399 3.501748 12 C 2.629551 3.487595 2.808931 2.879188 2.726107 13 C 3.148523 4.065735 3.501852 2.725827 2.157834 14 H 3.153576 4.044624 2.953087 3.577704 3.253923 15 H 4.013467 5.002569 4.188197 3.475986 2.531810 16 H 3.389331 4.138417 4.014030 2.734061 2.418705 6 7 8 9 10 6 H 0.000000 7 H 2.430531 0.000000 8 H 3.051734 1.810939 0.000000 9 C 3.152896 4.013366 3.389520 0.000000 10 H 4.044132 5.002537 4.138661 1.078931 0.000000 11 H 2.951956 4.187996 4.014126 1.078558 1.787637 12 C 3.577185 3.476034 2.734727 1.434899 2.145846 13 C 3.253182 2.531582 2.419074 2.419251 3.361117 14 H 4.429510 4.050660 2.890693 2.153533 2.444559 15 H 4.050199 2.647585 2.522129 3.399415 4.250540 16 H 2.889434 2.521484 3.053785 2.706703 3.743270 11 12 13 14 15 11 H 0.000000 12 C 2.139814 0.000000 13 C 2.704296 1.349758 0.000000 14 H 3.058511 1.075781 2.094778 0.000000 15 H 3.765884 2.113335 1.074730 2.430508 0.000000 16 H 2.555571 2.112881 1.072608 3.051724 1.810915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848926 4.0271839 2.4668707 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7234359797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628953705 A.U. after 11 cycles Convg = 0.3450D-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 -0.029327715 -0.004562096 0.004670859 2 1 -0.000326400 0.000409736 -0.000311163 3 1 0.000328694 -0.000128555 0.000515990 4 6 -0.000045843 0.005669797 0.001307848 5 6 0.029158451 -0.001283616 -0.005819239 6 1 0.000317755 0.000211042 -0.000064271 7 1 0.000909205 0.000003483 -0.000155382 8 1 -0.000853938 -0.000318312 0.001143343 9 6 0.029305658 -0.004578223 -0.004666334 10 1 0.000332499 0.000413186 0.000310394 11 1 -0.000337937 -0.000128905 -0.000508377 12 6 0.000077387 0.005668951 -0.001325834 13 6 -0.029172316 -0.001272863 0.005835900 14 1 -0.000303419 0.000210113 0.000057141 15 1 -0.000907994 0.000004755 0.000153283 16 1 0.000845913 -0.000318493 -0.001144157 ------------------------------------------------------------------- Cartesian Forces: Max 0.029327715 RMS 0.008722898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 0.94259 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884763 -1.220743 -0.242970 2 1 0 1.296542 -2.120663 0.188888 3 1 0 0.848371 -1.285364 -1.320038 4 6 0 1.412171 0.023337 0.279578 5 6 0 1.068840 1.196742 -0.270840 6 1 0 1.811397 0.008494 1.278373 7 1 0 1.318819 2.129051 0.200894 8 1 0 0.782801 1.268186 -1.301461 9 6 0 -0.885117 -1.220448 0.242870 10 1 0 -1.297290 -2.120202 -0.188952 11 1 0 -0.848527 -1.285190 1.319930 12 6 0 -1.412344 0.023840 -0.279428 13 6 0 -1.068303 1.197146 0.270784 14 1 0 -1.812183 0.009130 -1.277976 15 1 0 -1.318162 2.129522 -0.200885 16 1 0 -0.781890 1.268561 1.301295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079777 0.000000 3 H 1.079619 1.781977 0.000000 4 C 1.448776 2.149030 2.142275 0.000000 5 C 2.424644 3.356841 2.703752 1.340790 0.000000 6 H 2.164292 2.446500 3.058305 1.075730 2.088873 7 H 3.406838 4.249790 3.767332 2.109251 1.074348 8 H 2.706579 3.737562 2.554459 2.108421 1.071961 9 C 1.835352 2.360707 2.334926 2.612639 3.150342 10 H 2.360783 2.621207 2.565184 3.486468 4.075217 11 H 2.334760 2.564877 3.138295 2.811642 3.516651 12 C 2.612856 3.486585 2.812066 2.879301 2.744457 13 C 3.150333 4.075176 3.516705 2.744204 2.204707 14 H 3.139640 4.043746 2.959059 3.580871 3.274910 15 H 4.009854 5.005265 4.196167 3.481606 2.563737 16 H 3.370329 4.128458 4.006454 2.721836 2.429396 6 7 8 9 10 6 H 0.000000 7 H 2.429065 0.000000 8 H 3.049652 1.812588 0.000000 9 C 3.139069 4.009768 3.370490 0.000000 10 H 4.043306 5.005212 4.128634 1.079775 0.000000 11 H 2.958131 4.196030 4.006576 1.079625 1.781953 12 C 3.580431 3.481648 2.722427 1.448797 2.149031 13 C 3.274263 2.563529 2.429730 2.424685 3.356872 14 H 4.434552 4.060085 2.884391 2.164321 2.446455 15 H 4.059693 2.667413 2.523333 3.406867 4.249792 16 H 2.883302 2.522757 3.036872 2.706674 3.737671 11 12 13 14 15 11 H 0.000000 12 C 2.142287 0.000000 13 C 2.703887 1.340801 0.000000 14 H 3.058270 1.075726 2.088875 0.000000 15 H 3.767452 2.109251 1.074349 2.429042 0.000000 16 H 2.554688 2.108432 1.071953 3.049641 1.812564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804002 4.0209877 2.4627822 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6883049210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634821400 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 -0.031955491 -0.004293421 0.005671572 2 1 -0.000590824 0.000349235 -0.000249322 3 1 -0.000029813 -0.000115326 0.000539080 4 6 -0.000256248 0.004816472 0.001678867 5 6 0.032334453 -0.000720216 -0.006694976 6 1 0.000461570 0.000116629 -0.000087123 7 1 0.001616832 0.000114867 -0.000312904 8 1 -0.000706388 -0.000265123 0.001106973 9 6 0.031938041 -0.004306272 -0.005655219 10 1 0.000591080 0.000347002 0.000246476 11 1 0.000023222 -0.000116094 -0.000540454 12 6 0.000286786 0.004814010 -0.001697435 13 6 -0.032348148 -0.000708584 0.006705855 14 1 -0.000450499 0.000116429 0.000081233 15 1 -0.001615982 0.000115761 0.000311697 16 1 0.000701410 -0.000265370 -0.001104321 ------------------------------------------------------------------- Cartesian Forces: Max 0.032348148 RMS 0.009561670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.25675 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862009 -1.223611 -0.238717 2 1 0 1.290823 -2.119181 0.187514 3 1 0 0.846948 -1.286259 -1.317292 4 6 0 1.411912 0.026650 0.280792 5 6 0 1.092228 1.196315 -0.275243 6 1 0 1.815903 0.008916 1.277591 7 1 0 1.334698 2.129748 0.197533 8 1 0 0.776648 1.266299 -1.296765 9 6 0 -0.862376 -1.223326 0.238625 10 1 0 -1.291570 -2.118724 -0.187592 11 1 0 -0.847151 -1.286093 1.317190 12 6 0 -1.412063 0.027150 -0.280655 13 6 0 -1.091700 1.196728 0.275194 14 1 0 -1.816600 0.009548 -1.277231 15 1 0 -1.334036 2.130223 -0.197529 16 1 0 -0.775773 1.266672 1.296606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080555 0.000000 3 H 1.080498 1.776295 0.000000 4 C 1.461313 2.151268 2.144012 0.000000 5 C 2.431127 3.353520 2.703554 1.333975 0.000000 6 H 2.174449 2.448015 3.057739 1.075700 2.084445 7 H 3.414494 4.249168 3.768514 2.106162 1.074061 8 H 2.706733 3.732149 2.553609 2.104513 1.071445 9 C 1.789235 2.332688 2.312278 2.595497 3.152649 10 H 2.332755 2.609494 2.557827 3.482934 4.084074 11 H 2.312137 2.557564 3.132166 2.810832 3.529785 12 C 2.595682 3.483032 2.811190 2.879246 2.763774 13 C 3.152638 4.084036 3.529815 2.763545 2.252226 14 H 3.126362 4.041416 2.962298 3.584831 3.297525 15 H 4.009055 5.009549 4.205106 3.491997 2.600958 16 H 3.352768 4.118847 3.997892 2.712101 2.442352 6 7 8 9 10 6 H 0.000000 7 H 2.428170 0.000000 8 H 3.047682 1.813805 0.000000 9 C 3.125868 4.008981 3.352918 0.000000 10 H 4.041040 5.009503 4.119002 1.080558 0.000000 11 H 2.961498 4.205005 3.998023 1.080497 1.776275 12 C 3.584442 3.492031 2.712642 1.461334 2.151268 13 C 3.296945 2.600763 2.442667 2.431170 3.353556 14 H 4.440967 4.074415 2.881794 2.174475 2.447961 15 H 4.074069 2.697817 2.531733 3.414526 4.249171 16 H 2.880814 2.531195 3.022512 2.706827 3.732264 11 12 13 14 15 11 H 0.000000 12 C 2.144025 0.000000 13 C 2.703693 1.333984 0.000000 14 H 3.057701 1.075697 2.084443 0.000000 15 H 3.768640 2.106161 1.074062 2.428145 0.000000 16 H 2.553845 2.104526 1.071440 3.047674 1.813786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756089 4.0119635 2.4575082 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6420830353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640975866 A.U. after 11 cycles Convg = 0.2397D-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 -0.031345275 -0.003452364 0.006079257 2 1 -0.000829930 0.000249717 -0.000155758 3 1 -0.000397234 -0.000073939 0.000498296 4 6 -0.000489077 0.003507312 0.001882295 5 6 0.032991944 -0.000252506 -0.007050889 6 1 0.000575418 -0.000031137 -0.000122158 7 1 0.002345604 0.000202509 -0.000482119 8 1 -0.000403042 -0.000147217 0.000992372 9 6 0.031327873 -0.003467088 -0.006070952 10 1 0.000832145 0.000250352 0.000154775 11 1 0.000391096 -0.000074413 -0.000495417 12 6 0.000516200 0.003505173 -0.001898186 13 6 -0.033002314 -0.000241201 0.007061671 14 1 -0.000566550 -0.000031550 0.000117071 15 1 -0.002345080 0.000203854 0.000481373 16 1 0.000398223 -0.000147503 -0.000991631 ------------------------------------------------------------------- Cartesian Forces: Max 0.033002314 RMS 0.009561438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.57090 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840100 -1.225852 -0.234353 2 1 0 1.282871 -2.117895 0.186653 3 1 0 0.842568 -1.286669 -1.313856 4 6 0 1.411514 0.028913 0.282160 5 6 0 1.116002 1.196334 -0.279925 6 1 0 1.821403 0.008107 1.276492 7 1 0 1.356983 2.130222 0.192369 8 1 0 0.773360 1.265277 -1.292299 9 6 0 -0.840478 -1.225576 0.234268 10 1 0 -1.283600 -2.117441 -0.186743 11 1 0 -0.842828 -1.286506 1.313768 12 6 0 -1.411647 0.029411 -0.282034 13 6 0 -1.115481 1.196756 0.279884 14 1 0 -1.822018 0.008734 -1.276167 15 1 0 -1.356316 2.130704 -0.192368 16 1 0 -0.772522 1.265648 1.292146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081218 0.000000 3 H 1.081217 1.770968 0.000000 4 C 1.472323 2.152778 2.145162 0.000000 5 C 2.438275 3.351067 2.703532 1.328961 0.000000 6 H 2.183635 2.449010 3.056872 1.075703 2.081323 7 H 3.422352 4.248767 3.769414 2.103934 1.073909 8 H 2.707292 3.727298 2.552976 2.101132 1.071008 9 C 1.744691 2.303717 2.287589 2.578275 3.155607 10 H 2.303757 2.593491 2.545811 3.477117 4.092417 11 H 2.287489 2.545622 3.121693 2.806528 3.541379 12 C 2.578434 3.477214 2.806815 2.878985 2.784012 13 C 3.155592 4.092394 3.541378 2.783804 2.300630 14 H 3.113913 4.037664 2.963024 3.589501 3.321875 15 H 4.011542 5.015930 4.215598 3.507647 2.644441 16 H 3.337412 4.110367 3.989246 2.705476 2.458197 6 7 8 9 10 6 H 0.000000 7 H 2.427834 0.000000 8 H 3.045908 1.814658 0.000000 9 C 3.113489 4.011480 3.337548 0.000000 10 H 4.037332 5.015879 4.110489 1.081217 0.000000 11 H 2.962353 4.215535 3.989392 1.081221 1.770951 12 C 3.589160 3.507674 2.705967 1.472343 2.152777 13 C 3.321355 2.644257 2.458490 2.438319 3.351105 14 H 4.448661 4.094308 2.883600 2.183657 2.448951 15 H 4.094003 2.740440 2.548397 3.422385 4.248771 16 H 2.882724 2.547899 3.011495 2.707383 3.727413 11 12 13 14 15 11 H 0.000000 12 C 2.145176 0.000000 13 C 2.703672 1.328969 0.000000 14 H 3.056833 1.075700 2.081318 0.000000 15 H 3.769541 2.103933 1.073910 2.427808 0.000000 16 H 2.553214 2.101144 1.071000 3.045900 1.814640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5712060 3.9988974 2.4508581 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5798661370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646985281 A.U. after 11 cycles Convg = 0.1855D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028226005 -0.002307179 0.005842245 2 1 -0.000950731 0.000133308 -0.000066214 3 1 -0.000654566 -0.000018413 0.000404386 4 6 -0.000638303 0.002201917 0.001897878 5 6 0.032035105 -0.000041250 -0.006899797 6 1 0.000645482 -0.000188905 -0.000167118 7 1 0.002969945 0.000217456 -0.000633423 8 1 -0.000057132 0.000005499 0.000795131 9 6 0.028211617 -0.002319570 -0.005830341 10 1 0.000950600 0.000132251 0.000064753 11 1 0.000650234 -0.000019054 -0.000404853 12 6 0.000662611 0.002199771 -0.001912483 13 6 -0.032044728 -0.000031042 0.006906968 14 1 -0.000638564 -0.000188978 0.000162618 15 1 -0.002969465 0.000218929 0.000633062 16 1 0.000053899 0.000005261 -0.000792811 ------------------------------------------------------------------- Cartesian Forces: Max 0.032044728 RMS 0.008969202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 1.88503 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819719 -1.227377 -0.230125 2 1 0 1.273427 -2.116827 0.186134 3 1 0 0.836002 -1.286489 -1.310164 4 6 0 1.411041 0.030279 0.283609 5 6 0 1.140439 1.196563 -0.284825 6 1 0 1.827889 0.005926 1.274995 7 1 0 1.386296 2.130200 0.185426 8 1 0 0.773236 1.265389 -1.288231 9 6 0 -0.820108 -1.227110 0.230048 10 1 0 -1.274158 -2.116378 -0.186234 11 1 0 -0.836299 -1.286332 1.310081 12 6 0 -1.411157 0.030776 -0.283495 13 6 0 -1.139925 1.196994 0.284790 14 1 0 -1.828439 0.006550 -1.274699 15 1 0 -1.385625 2.130690 -0.185424 16 1 0 -0.772425 1.265758 1.288086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081778 0.000000 3 H 1.081778 1.766270 0.000000 4 C 1.481649 2.153718 2.145847 0.000000 5 C 2.445678 3.349335 2.703618 1.325353 0.000000 6 H 2.191536 2.449311 3.055687 1.075733 2.079242 7 H 3.430308 4.248526 3.770063 2.102360 1.073898 8 H 2.708437 3.723349 2.552744 2.098326 1.070700 9 C 1.703172 2.275173 2.262406 2.561625 3.159594 10 H 2.275208 2.574655 2.530753 3.469752 4.100680 11 H 2.262324 2.530597 3.108420 2.799579 3.551899 12 C 2.561758 3.469832 2.799814 2.878612 2.805299 13 C 3.159575 4.100659 3.551880 2.805111 2.350430 14 H 3.102653 4.032907 2.961833 3.594874 3.348167 15 H 4.017730 5.024939 4.228212 3.528889 2.695083 16 H 3.324998 4.103862 3.981445 2.702388 2.477475 6 7 8 9 10 6 H 0.000000 7 H 2.427902 0.000000 8 H 3.044449 1.815325 0.000000 9 C 3.102287 4.017679 3.325127 0.000000 10 H 4.032624 5.024895 4.103970 1.081780 0.000000 11 H 2.961260 4.228175 3.981596 1.081777 1.766255 12 C 3.594570 3.528911 2.702839 1.481668 2.153717 13 C 3.347696 2.694910 2.477753 2.445722 3.349375 14 H 4.457542 4.120240 2.890255 2.191554 2.449246 15 H 4.119966 2.796618 2.574026 3.430342 4.248531 16 H 2.889461 2.573557 3.004409 2.708526 3.723466 11 12 13 14 15 11 H 0.000000 12 C 2.145861 0.000000 13 C 2.703760 1.325360 0.000000 14 H 3.055646 1.075731 2.079234 0.000000 15 H 3.770190 2.102358 1.073899 2.427875 0.000000 16 H 2.552984 2.098339 1.070695 3.044444 1.815310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678856 3.9799293 2.4424077 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4881417409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652560564 A.U. after 11 cycles Convg = 0.1617D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023361660 -0.001122609 0.005026548 2 1 -0.000919941 0.000037057 -0.000012749 3 1 -0.000742677 0.000044138 0.000263661 4 6 -0.000585035 0.001142381 0.001746247 5 6 0.030112470 -0.000073276 -0.006380335 6 1 0.000672628 -0.000323999 -0.000213176 7 1 0.003401796 0.000137676 -0.000748754 8 1 0.000281172 0.000159729 0.000588661 9 6 0.023348524 -0.001133916 -0.005019906 10 1 0.000920988 0.000037637 0.000012387 11 1 0.000738878 0.000043737 -0.000261499 12 6 0.000605493 0.001140682 -0.001758722 13 6 -0.030119655 -0.000064246 0.006387662 14 1 -0.000667053 -0.000324090 0.000209369 15 1 -0.003401459 0.000139566 0.000748506 16 1 -0.000284470 0.000159530 -0.000587900 ------------------------------------------------------------------- Cartesian Forces: Max 0.030119655 RMS 0.008008073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.19910 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801701 -1.228129 -0.226363 2 1 0 1.263612 -2.115917 0.185640 3 1 0 0.828402 -1.285561 -1.306735 4 6 0 1.410669 0.030916 0.285060 5 6 0 1.165853 1.196780 -0.289877 6 1 0 1.835330 0.002324 1.273060 7 1 0 1.422855 2.129292 0.176896 8 1 0 0.776645 1.266845 -1.284653 9 6 0 -0.802101 -1.227870 0.226292 10 1 0 -1.264335 -2.115472 -0.185748 11 1 0 -0.828742 -1.285406 1.306662 12 6 0 -1.410769 0.031411 -0.284958 13 6 0 -1.165345 1.197219 0.289848 14 1 0 -1.835818 0.002947 -1.272792 15 1 0 -1.422179 2.129794 -0.176892 16 1 0 -0.775865 1.267213 1.284515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082255 0.000000 3 H 1.082227 1.762408 0.000000 4 C 1.489158 2.154159 2.146150 0.000000 5 C 2.452922 3.348079 2.703681 1.322772 0.000000 6 H 2.197880 2.448732 3.054161 1.075778 2.077907 7 H 3.438129 4.248203 3.770379 2.101197 1.074014 8 H 2.710259 3.720481 2.553026 2.096069 1.070501 9 C 1.666457 2.248877 2.238758 2.546438 3.165154 10 H 2.248895 2.555082 2.514937 3.461832 4.109461 11 H 2.238704 2.514833 3.094507 2.791296 3.562105 12 C 2.546547 3.461906 2.791475 2.878443 2.827913 13 C 3.165132 4.109447 3.562064 2.827743 2.402200 14 H 3.093068 4.027788 2.959641 3.601022 3.376594 15 H 4.027870 5.036959 4.243384 3.555799 2.753396 16 H 3.316354 4.100312 3.975538 2.703381 2.500788 6 7 8 9 10 6 H 0.000000 7 H 2.428107 0.000000 8 H 3.043308 1.815910 0.000000 9 C 3.092756 4.027829 3.316474 0.000000 10 H 4.027543 5.036916 4.100397 1.082254 0.000000 11 H 2.959165 4.243374 3.975697 1.082229 1.762396 12 C 3.600754 3.555818 2.703788 1.489176 2.154157 13 C 3.376171 2.753234 2.501045 2.452966 3.348120 14 H 4.467515 4.152335 2.902161 2.197894 2.448664 15 H 4.152090 2.866947 2.608954 3.438163 4.248208 16 H 2.901450 2.608519 3.001819 2.710344 3.720596 11 12 13 14 15 11 H 0.000000 12 C 2.146164 0.000000 13 C 2.703820 1.322778 0.000000 14 H 3.054119 1.075776 2.077899 0.000000 15 H 3.770503 2.101194 1.074014 2.428080 0.000000 16 H 2.553263 2.096081 1.070494 3.043302 1.815896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662865 3.9527928 2.4315545 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3448109591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657537226 A.U. after 11 cycles Convg = 0.1700D-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 -0.017600037 -0.000088214 0.003802050 2 1 -0.000756775 -0.000017177 -0.000006485 3 1 -0.000682488 0.000108285 0.000119606 4 6 -0.000236217 0.000385929 0.001481685 5 6 0.027676485 -0.000229184 -0.005601312 6 1 0.000660434 -0.000415837 -0.000249702 7 1 0.003595541 -0.000032766 -0.000820706 8 1 0.000569032 0.000289346 0.000387440 9 6 0.017589843 -0.000096197 -0.003793436 10 1 0.000756201 -0.000017764 0.000005847 11 1 0.000680226 0.000107862 -0.000119758 12 6 0.000253440 0.000384775 -0.001492470 13 6 -0.027683533 -0.000221764 0.005605591 14 1 -0.000656106 -0.000415625 0.000246354 15 1 -0.003595153 -0.000030885 0.000820578 16 1 -0.000570892 0.000289215 -0.000385283 ------------------------------------------------------------------- Cartesian Forces: Max 0.027683533 RMS 0.006891889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 2.51308 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786977 -1.228088 -0.223420 2 1 0 1.254725 -2.115054 0.184779 3 1 0 0.820926 -1.283712 -1.304011 4 6 0 1.410723 0.030971 0.286428 5 6 0 1.192433 1.196813 -0.294979 6 1 0 1.843649 -0.002610 1.270722 7 1 0 1.466255 2.127081 0.167136 8 1 0 0.783847 1.269717 -1.281662 9 6 0 -0.787386 -1.227836 0.223356 10 1 0 -1.255455 -2.114612 -0.184890 11 1 0 -0.821290 -1.283561 1.303942 12 6 0 -1.410809 0.031465 -0.286336 13 6 0 -1.191930 1.197259 0.294955 14 1 0 -1.844086 -0.001987 -1.270478 15 1 0 -1.465574 2.127596 -0.167127 16 1 0 -0.783087 1.270083 1.281534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082646 0.000000 3 H 1.082554 1.759490 0.000000 4 C 1.494735 2.154087 2.146101 0.000000 5 C 2.459605 3.347014 2.703546 1.320936 0.000000 6 H 2.202456 2.447146 3.052283 1.075820 2.077046 7 H 3.445448 4.247442 3.770176 2.100236 1.074210 8 H 2.712732 3.718716 2.553795 2.094366 1.070421 9 C 1.636529 2.226849 2.218702 2.533822 3.172897 10 H 2.226868 2.537254 2.500837 3.454587 4.119443 11 H 2.218656 2.500748 3.081929 2.783021 3.572657 12 C 2.533909 3.454643 2.783162 2.879080 2.852188 13 C 3.172869 4.119427 3.572604 2.852035 2.456259 14 H 3.085798 4.023114 2.957403 3.608160 3.407222 15 H 4.042001 5.052122 4.261174 3.588123 2.819167 16 H 3.312227 4.100573 3.972375 2.708954 2.528525 6 7 8 9 10 6 H 0.000000 7 H 2.428150 0.000000 8 H 3.042476 1.816527 0.000000 9 C 3.085530 4.041970 3.312344 0.000000 10 H 4.022910 5.052088 4.100652 1.082648 0.000000 11 H 2.956998 4.261181 3.972536 1.082552 1.759479 12 C 3.607920 3.588139 2.709328 1.494752 2.154083 13 C 3.406839 2.819016 2.528768 2.459648 3.347056 14 H 4.478514 4.190229 2.919484 2.202467 2.447075 15 H 4.190006 2.950822 2.652931 3.445481 4.247446 16 H 2.918837 2.652520 3.004206 2.712814 3.718830 11 12 13 14 15 11 H 0.000000 12 C 2.146115 0.000000 13 C 2.703682 1.320940 0.000000 14 H 3.052242 1.075818 2.077036 0.000000 15 H 3.770296 2.100232 1.074210 2.428123 0.000000 16 H 2.554028 2.094380 1.070418 3.042474 1.816517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669230 3.9153527 2.4176469 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1220108514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661869948 A.U. after 11 cycles Convg = 0.1845D-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 -0.012009596 0.000678838 0.002476071 2 1 -0.000520418 -0.000033107 -0.000038900 3 1 -0.000528325 0.000166102 -0.000018733 4 6 0.000425582 -0.000068302 0.001148421 5 6 0.025010468 -0.000406017 -0.004687109 6 1 0.000620825 -0.000457663 -0.000263752 7 1 0.003542028 -0.000257524 -0.000845073 8 1 0.000799305 0.000376306 0.000220051 9 6 0.012000885 0.000672942 -0.002472677 10 1 0.000521313 -0.000032332 0.000039145 11 1 0.000526146 0.000166053 0.000021153 12 6 -0.000412449 -0.000068990 -0.001157328 13 6 -0.025014897 -0.000399429 0.004692774 14 1 -0.000617258 -0.000457516 0.000261177 15 1 -0.003541711 -0.000255518 0.000844896 16 1 -0.000801897 0.000376159 -0.000220116 ------------------------------------------------------------------- Cartesian Forces: Max 0.025014897 RMS 0.005828821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31383 NET REACTION COORDINATE UP TO THIS POINT = 2.82691 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776020 -1.227303 -0.221529 2 1 0 1.247880 -2.114128 0.183162 3 1 0 0.814583 -1.280819 -1.302350 4 6 0 1.411644 0.030612 0.287608 5 6 0 1.220006 1.196533 -0.299959 6 1 0 1.852627 -0.008629 1.268131 7 1 0 1.514739 2.123289 0.156829 8 1 0 0.795028 1.273924 -1.279303 9 6 0 -0.776436 -1.227055 0.221471 10 1 0 -1.248603 -2.113689 -0.183276 11 1 0 -0.814978 -1.280665 1.302290 12 6 0 -1.411718 0.031105 -0.287526 13 6 0 -1.219508 1.196988 0.299941 14 1 0 -1.853014 -0.008004 -1.267912 15 1 0 -1.514053 2.123820 -0.156815 16 1 0 -0.794297 1.274291 1.279182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082998 0.000000 3 H 1.082832 1.757525 0.000000 4 C 1.498528 2.153517 2.145762 0.000000 5 C 2.465412 3.345842 2.703040 1.319595 0.000000 6 H 2.205296 2.444586 3.050143 1.075840 2.076423 7 H 3.451858 4.245893 3.769266 2.099293 1.074430 8 H 2.715766 3.717899 2.554922 2.093144 1.070378 9 C 1.614425 2.210480 2.203692 2.524637 3.182993 10 H 2.210485 2.523233 2.490529 3.449155 4.131007 11 H 2.203667 2.490480 3.072396 2.776126 3.583975 12 C 2.524707 3.449208 2.776225 2.881345 2.878254 13 C 3.182962 4.130996 3.583906 2.878115 2.512191 14 H 3.081141 4.019567 2.955895 3.616507 3.439665 15 H 4.059390 5.069917 4.280929 3.624739 2.890575 16 H 3.313004 4.105256 3.972579 2.719583 2.560693 6 7 8 9 10 6 H 0.000000 7 H 2.427805 0.000000 8 H 3.041855 1.817108 0.000000 9 C 3.080914 4.059368 3.313113 0.000000 10 H 4.019389 5.069883 4.105317 1.082997 0.000000 11 H 2.955564 4.280954 3.972741 1.082834 1.757517 12 C 3.616296 3.624753 2.719917 1.498542 2.153513 13 C 3.439319 2.890436 2.560915 2.465452 3.345882 14 H 4.490355 4.232501 2.942040 2.205304 2.444515 15 H 4.232298 3.044988 2.704469 3.451890 4.245897 16 H 2.941464 2.704094 3.011943 2.715843 3.718008 11 12 13 14 15 11 H 0.000000 12 C 2.145776 0.000000 13 C 2.703167 1.319600 0.000000 14 H 3.050102 1.075838 2.076415 0.000000 15 H 3.769378 2.099289 1.074430 2.427778 0.000000 16 H 2.555144 2.093154 1.070371 3.041850 1.817096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5701098 3.8670967 2.4004709 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8027636051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665612567 A.U. after 11 cycles Convg = 0.1813D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007515028 0.001136468 0.001329428 2 1 -0.000315308 -0.000007331 -0.000097610 3 1 -0.000373918 0.000210179 -0.000092971 4 6 0.001275541 -0.000332693 0.000812846 5 6 0.022352800 -0.000479837 -0.003716111 6 1 0.000568947 -0.000451000 -0.000246200 7 1 0.003289662 -0.000482391 -0.000821530 8 1 0.000937245 0.000404841 0.000045822 9 6 0.007509241 0.001133566 -0.001323061 10 1 0.000314291 -0.000008125 0.000097327 11 1 0.000373155 0.000210133 0.000092406 12 6 -0.001265174 -0.000332508 -0.000820260 13 6 -0.022358398 -0.000474875 0.003717575 14 1 -0.000566079 -0.000450543 0.000244131 15 1 -0.003289233 -0.000480655 0.000821381 16 1 -0.000937744 0.000404773 -0.000043173 ------------------------------------------------------------------- Cartesian Forces: Max 0.022358398 RMS 0.004955403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31378 NET REACTION COORDINATE UP TO THIS POINT = 3.14069 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768480 -1.225879 -0.220653 2 1 0 1.243158 -2.113093 0.180610 3 1 0 0.809492 -1.276900 -1.301707 4 6 0 1.413812 0.029957 0.288530 5 6 0 1.248147 1.195927 -0.304637 6 1 0 1.862028 -0.015361 1.265500 7 1 0 1.565864 2.117936 0.146652 8 1 0 0.809782 1.279081 -1.277642 9 6 0 -0.768903 -1.225635 0.220600 10 1 0 -1.243896 -2.112657 -0.180720 11 1 0 -0.809893 -1.276746 1.301648 12 6 0 -1.413876 0.030450 -0.288457 13 6 0 -1.247654 1.196389 0.304622 14 1 0 -1.862381 -0.014731 -1.265300 15 1 0 -1.565173 2.118484 -0.146632 16 1 0 -0.809057 1.279445 1.277532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083272 0.000000 3 H 1.083034 1.756288 0.000000 4 C 1.500948 2.152541 2.145211 0.000000 5 C 2.470279 3.344413 2.702117 1.318627 0.000000 6 H 2.206774 2.441407 3.047928 1.075835 2.075909 7 H 3.457143 4.243454 3.767593 2.098310 1.074573 8 H 2.719147 3.717682 2.556095 2.092381 1.070428 9 C 1.599453 2.199447 2.193485 2.519002 3.195047 10 H 2.199461 2.513164 2.484251 3.445926 4.143954 11 H 2.193456 2.484194 3.065919 2.771055 3.595801 12 C 2.519056 3.445958 2.771138 2.885955 2.906022 13 C 3.195011 4.143934 3.595733 2.905895 2.569089 14 H 3.078896 4.017232 2.955215 3.626269 3.473320 15 H 4.078748 5.089209 4.301379 3.664105 2.964936 16 H 3.318107 4.113896 3.975811 2.735049 2.596598 6 7 8 9 10 6 H 0.000000 7 H 2.427033 0.000000 8 H 3.041443 1.817677 0.000000 9 C 3.078697 4.078734 3.318220 0.000000 10 H 4.017085 5.089189 4.113967 1.083275 0.000000 11 H 2.954921 4.301407 3.975970 1.083031 1.756280 12 C 3.626076 3.664119 2.735365 1.500960 2.152536 13 C 3.473003 2.964808 2.596814 2.470317 3.344451 14 H 4.502907 4.277236 2.968932 2.206782 2.441338 15 H 4.277045 3.144743 2.761194 3.457173 4.243458 16 H 2.968394 2.760835 3.024823 2.719218 3.717787 11 12 13 14 15 11 H 0.000000 12 C 2.145225 0.000000 13 C 2.702238 1.318630 0.000000 14 H 3.047890 1.075835 2.075899 0.000000 15 H 3.767698 2.098306 1.074573 2.427007 0.000000 16 H 2.556305 2.092394 1.070429 3.041443 1.817674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758275 3.8097524 2.3804459 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3931775326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668863991 A.U. after 10 cycles Convg = 0.9530D-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 -0.004533096 0.001376233 0.000512632 2 1 -0.000173092 0.000014725 -0.000155563 3 1 -0.000250706 0.000233707 -0.000134283 4 6 0.002100093 -0.000465488 0.000499166 5 6 0.019830386 -0.000496625 -0.002833641 6 1 0.000521836 -0.000414650 -0.000201828 7 1 0.002927137 -0.000631291 -0.000746989 8 1 0.001012608 0.000379957 -0.000083940 9 6 0.004528051 0.001374408 -0.000513048 10 1 0.000174681 0.000015926 0.000156278 11 1 0.000249080 0.000234092 0.000137547 12 6 -0.002093852 -0.000465522 -0.000505838 13 6 -0.019831468 -0.000490967 0.002840310 14 1 -0.000519098 -0.000414550 0.000200835 15 1 -0.002926735 -0.000629755 0.000746843 16 1 -0.001015825 0.000379799 0.000081519 ------------------------------------------------------------------- Cartesian Forces: Max 0.019831468 RMS 0.004284084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.45458 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763298 -1.223938 -0.220601 2 1 0 1.240042 -2.111992 0.177015 3 1 0 0.805409 -1.272064 -1.301956 4 6 0 1.417397 0.029104 0.289162 5 6 0 1.276491 1.195020 -0.308872 6 1 0 1.871728 -0.022531 1.262986 7 1 0 1.617458 2.111289 0.137177 8 1 0 0.827714 1.284715 -1.276596 9 6 0 -0.763725 -1.223694 0.220553 10 1 0 -1.240764 -2.111557 -0.177123 11 1 0 -0.805839 -1.271900 1.301909 12 6 0 -1.417454 0.029598 -0.289099 13 6 0 -1.276001 1.195491 0.308862 14 1 0 -1.872039 -0.021899 -1.262811 15 1 0 -1.616757 2.111854 -0.137155 16 1 0 -0.827031 1.285080 1.276493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083523 0.000000 3 H 1.083244 1.755488 0.000000 4 C 1.502604 2.151353 2.144580 0.000000 5 C 2.474372 3.342714 2.700859 1.317900 0.000000 6 H 2.207493 2.438074 3.045865 1.075832 2.075446 7 H 3.461406 4.240298 3.765316 2.097289 1.074601 8 H 2.722613 3.717609 2.557003 2.091862 1.070484 9 C 1.589470 2.192270 2.186905 2.516248 3.208262 10 H 2.192264 2.505955 2.481295 3.444659 4.157810 11 H 2.186899 2.481284 3.062063 2.767859 3.607825 12 C 2.516291 3.444699 2.767909 2.893228 2.935292 13 C 3.208225 4.157799 3.607746 2.935174 2.626178 14 H 3.078328 4.015798 2.955195 3.637529 3.507725 15 H 4.098675 5.108902 4.321407 3.704820 3.039894 16 H 3.326501 4.125741 3.981488 2.754951 2.635583 6 7 8 9 10 6 H 0.000000 7 H 2.425961 0.000000 8 H 3.041108 1.818152 0.000000 9 C 3.078160 4.098670 3.326597 0.000000 10 H 4.015663 5.108879 4.125786 1.083519 0.000000 11 H 2.954962 4.321450 3.981641 1.083249 1.755482 12 C 3.637362 3.704840 2.755222 1.502613 2.151349 13 C 3.507439 3.039781 2.635765 2.474405 3.342752 14 H 4.516131 4.322852 2.999350 2.207496 2.438011 15 H 4.322676 3.245829 2.820980 3.461430 4.240303 16 H 2.998888 2.820671 3.042441 2.722676 3.717704 11 12 13 14 15 11 H 0.000000 12 C 2.144592 0.000000 13 C 2.700964 1.317904 0.000000 14 H 3.045828 1.075832 2.075441 0.000000 15 H 3.765406 2.097284 1.074601 2.425937 0.000000 16 H 2.557194 2.091869 1.070473 3.041102 1.818138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838812 3.7462086 2.3583680 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9169120702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671713800 A.U. after 10 cycles Convg = 0.8819D-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 -0.002698006 0.001493856 -0.000038113 2 1 -0.000117906 0.000039113 -0.000204216 3 1 -0.000198098 0.000243133 -0.000114748 4 6 0.002710908 -0.000579995 0.000257730 5 6 0.017545540 -0.000477934 -0.002068536 6 1 0.000475225 -0.000368058 -0.000152101 7 1 0.002542013 -0.000679124 -0.000633716 8 1 0.001000196 0.000326792 -0.000214115 9 6 0.002695953 0.001493635 0.000045206 10 1 0.000115591 0.000037350 0.000203740 11 1 0.000198505 0.000243097 0.000112289 12 6 -0.002705047 -0.000578314 -0.000262468 13 6 -0.017552513 -0.000475276 0.002064534 14 1 -0.000473101 -0.000367293 0.000150955 15 1 -0.002541490 -0.000677821 0.000633504 16 1 -0.000997771 0.000326839 0.000220055 ------------------------------------------------------------------- Cartesian Forces: Max 0.017552513 RMS 0.003756850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.76862 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759756 -1.221523 -0.221215 2 1 0 1.237559 -2.110912 0.172445 3 1 0 0.801530 -1.266416 -1.302780 4 6 0 1.422330 0.028038 0.289537 5 6 0 1.304863 1.193887 -0.312632 6 1 0 1.881668 -0.030001 1.260663 7 1 0 1.668434 2.103723 0.128581 8 1 0 0.847929 1.290380 -1.276152 9 6 0 -0.760187 -1.221282 0.221171 10 1 0 -1.238315 -2.110480 -0.172542 11 1 0 -0.801943 -1.266251 1.302726 12 6 0 -1.422380 0.028534 -0.289479 13 6 0 -1.304379 1.194364 0.312622 14 1 0 -1.881962 -0.029360 -1.260500 15 1 0 -1.667730 2.104308 -0.128550 16 1 0 -0.847217 1.290740 1.276062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083640 0.000000 3 H 1.083302 1.754874 0.000000 4 C 1.503754 2.150107 2.143940 0.000000 5 C 2.477843 3.340887 2.699413 1.317425 0.000000 6 H 2.207799 2.435012 3.044119 1.075847 2.075058 7 H 3.464869 4.236830 3.762732 2.096412 1.074548 8 H 2.725863 3.717396 2.557356 2.091609 1.070734 9 C 1.583013 2.187420 2.182527 2.515722 3.222176 10 H 2.187441 2.499794 2.480091 3.444679 4.172077 11 H 2.182498 2.480032 3.059377 2.765706 3.619433 12 C 2.515754 3.444688 2.765764 2.903039 2.965879 13 C 3.222134 4.172044 3.619367 2.965770 2.683112 14 H 3.078967 4.014673 2.955203 3.650241 3.542689 15 H 4.118547 5.128292 4.340258 3.746220 3.114332 16 H 3.337014 4.139504 3.988463 2.778217 2.676710 6 7 8 9 10 6 H 0.000000 7 H 2.424842 0.000000 8 H 3.040963 1.818799 0.000000 9 C 3.078813 4.118547 3.337133 0.000000 10 H 4.014569 5.128291 4.139592 1.083646 0.000000 11 H 2.954971 4.340288 3.988616 1.083295 1.754867 12 C 3.650082 3.746239 2.778503 1.503763 2.150101 13 C 3.542422 3.114229 2.676911 2.477873 3.340919 14 H 4.530031 4.368627 3.032205 2.207805 2.434952 15 H 4.368457 3.346058 2.882362 3.464893 4.236834 16 H 3.031734 2.882040 3.063873 2.725917 3.717486 11 12 13 14 15 11 H 0.000000 12 C 2.143951 0.000000 13 C 2.699514 1.317425 0.000000 14 H 3.044087 1.075848 2.075046 0.000000 15 H 3.762818 2.096409 1.074548 2.424818 0.000000 16 H 2.557530 2.091624 1.070749 3.040971 1.818809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5940257 3.6788414 2.3349002 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3954133312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674223727 A.U. after 10 cycles Convg = 0.8167D-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 -0.001828480 0.001590156 -0.000329968 2 1 -0.000054716 0.000012579 -0.000227785 3 1 -0.000143545 0.000242175 -0.000161511 4 6 0.003092511 -0.000600230 0.000050739 5 6 0.015442133 -0.000531680 -0.001525813 6 1 0.000428112 -0.000329900 -0.000112469 7 1 0.002165434 -0.000657827 -0.000507712 8 1 0.001005837 0.000269919 -0.000215125 9 6 0.001824937 0.001589609 0.000324179 10 1 0.000058642 0.000015437 0.000229147 11 1 0.000141390 0.000242955 0.000167254 12 6 -0.003091567 -0.000601075 -0.000057034 13 6 -0.015436022 -0.000524341 0.001540929 14 1 -0.000425915 -0.000330388 0.000112749 15 1 -0.002165004 -0.000656919 0.000507752 16 1 -0.001013748 0.000269531 0.000204669 ------------------------------------------------------------------- Cartesian Forces: Max 0.015442133 RMS 0.003315818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 4.08277 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756778 -1.218702 -0.222366 2 1 0 1.235737 -2.109876 0.166644 3 1 0 0.797926 -1.259924 -1.304339 4 6 0 1.428444 0.026842 0.289662 5 6 0 1.333160 1.192495 -0.315851 6 1 0 1.891639 -0.037841 1.258570 7 1 0 1.717735 2.095455 0.121342 8 1 0 0.870628 1.296036 -1.276007 9 6 0 -0.757211 -1.218456 0.222326 10 1 0 -1.236443 -2.109445 -0.166742 11 1 0 -0.798386 -1.259737 1.304307 12 6 0 -1.428488 0.027340 -0.289617 13 6 0 -1.332676 1.192982 0.315852 14 1 0 -1.891880 -0.037200 -1.258438 15 1 0 -1.717010 2.096056 -0.121318 16 1 0 -0.870025 1.296401 1.275923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083938 0.000000 3 H 1.083539 1.754391 0.000000 4 C 1.504889 2.148915 2.143399 0.000000 5 C 2.480893 3.338855 2.697766 1.316994 0.000000 6 H 2.208057 2.432250 3.042728 1.075879 2.074712 7 H 3.467739 4.233106 3.759944 2.095515 1.074417 8 H 2.728925 3.716825 2.557150 2.091252 1.070773 9 C 1.577946 2.183935 2.179650 2.516423 3.236042 10 H 2.183905 2.494557 2.480820 3.445816 4.186633 11 H 2.179667 2.480860 3.058307 2.764698 3.630681 12 C 2.516452 3.445862 2.764711 2.915068 2.997495 13 C 3.236003 4.186631 3.630596 2.997391 2.739658 14 H 3.079737 4.013581 2.955033 3.664051 3.577919 15 H 4.137325 5.146990 4.357412 3.787404 3.187131 16 H 3.349194 4.155413 3.996825 2.804897 2.720030 6 7 8 9 10 6 H 0.000000 7 H 2.423733 0.000000 8 H 3.040686 1.819133 0.000000 9 C 3.079620 4.137338 3.349258 0.000000 10 H 4.013471 5.146974 4.155420 1.083927 0.000000 11 H 2.954887 4.357475 3.996949 1.083551 1.754389 12 C 3.663929 3.787441 2.805083 1.504894 2.148914 13 C 3.577688 3.187052 2.720144 2.480916 3.338889 14 H 4.544266 4.413767 3.067455 2.208054 2.432200 15 H 4.413611 3.443306 2.944353 3.467751 4.233113 16 H 3.067131 2.944154 3.089048 2.728974 3.716898 11 12 13 14 15 11 H 0.000000 12 C 2.143406 0.000000 13 C 2.697840 1.317002 0.000000 14 H 3.042694 1.075878 2.074716 0.000000 15 H 3.760003 2.095508 1.074417 2.423717 0.000000 16 H 2.557300 2.091246 1.070737 3.040669 1.819097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062097 3.6099134 2.3107855 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8549697761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676437447 A.U. after 10 cycles Convg = 0.7667D-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 -0.001019098 0.001599061 -0.000608550 2 1 -0.000119794 0.000072041 -0.000266152 3 1 -0.000193723 0.000244289 -0.000076579 4 6 0.003159166 -0.000767953 -0.000049374 5 6 0.013643866 -0.000504149 -0.001004932 6 1 0.000366429 -0.000288055 -0.000081240 7 1 0.001861619 -0.000574726 -0.000377152 8 1 0.000874963 0.000219323 -0.000348894 9 6 0.001020785 0.001599435 0.000622241 10 1 0.000113008 0.000067109 0.000264642 11 1 0.000196082 0.000243568 0.000069064 12 6 -0.003153003 -0.000762579 0.000049462 13 6 -0.013662559 -0.000508217 0.000980221 14 1 -0.000365041 -0.000285997 0.000079717 15 1 -0.001861429 -0.000573192 0.000376507 16 1 -0.000861270 0.000220044 0.000371020 ------------------------------------------------------------------- Cartesian Forces: Max 0.013662559 RMS 0.002940097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 4.39697 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755041 -1.215384 -0.224131 2 1 0 1.233030 -2.108948 0.160057 3 1 0 0.793226 -1.252666 -1.306112 4 6 0 1.435407 0.025304 0.289612 5 6 0 1.361373 1.190986 -0.318692 6 1 0 1.901432 -0.045908 1.256728 7 1 0 1.765990 2.086840 0.114874 8 1 0 0.893987 1.301290 -1.276462 9 6 0 -0.755478 -1.215147 0.224094 10 1 0 -1.233835 -2.108520 -0.160135 11 1 0 -0.793620 -1.252498 1.306054 12 6 0 -1.435448 0.025805 -0.289560 13 6 0 -1.360899 1.191475 0.318679 14 1 0 -1.901700 -0.045246 -1.256584 15 1 0 -1.765286 2.087464 -0.114827 16 1 0 -0.893199 1.301641 1.276394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083758 0.000000 3 H 1.083296 1.753938 0.000000 4 C 1.505370 2.147737 2.142881 0.000000 5 C 2.483385 3.336950 2.696150 1.316939 0.000000 6 H 2.207902 2.430140 3.041798 1.075902 2.074493 7 H 3.470105 4.229743 3.757363 2.095173 1.074360 8 H 2.731365 3.715947 2.556115 2.091378 1.071420 9 C 1.575618 2.181088 2.177481 2.518529 3.250407 10 H 2.181150 2.487559 2.480872 3.446786 4.200832 11 H 2.177429 2.480752 3.056386 2.763060 3.640661 12 C 2.518545 3.446752 2.763123 2.928694 3.029968 13 C 3.250356 4.200764 3.640608 3.029872 2.795891 14 H 3.081145 4.011518 2.953463 3.678585 3.613248 15 H 4.156055 5.164817 4.372826 3.828904 3.259022 16 H 3.362095 4.171232 4.004729 2.832875 2.763989 6 7 8 9 10 6 H 0.000000 7 H 2.422972 0.000000 8 H 3.040879 1.820246 0.000000 9 C 3.081010 4.156062 3.362269 0.000000 10 H 4.011455 5.164846 4.171405 1.083778 0.000000 11 H 2.953236 4.372836 4.004902 1.083276 1.753930 12 C 3.678440 3.828922 2.833214 1.505377 2.147729 13 C 3.613012 3.258934 2.764244 2.483407 3.336971 14 H 4.558570 4.458547 3.103131 2.207918 2.430092 15 H 4.458392 3.538739 3.006525 3.470132 4.229749 16 H 3.102618 3.006153 3.116264 2.731396 3.716026 11 12 13 14 15 11 H 0.000000 12 C 2.142892 0.000000 13 C 2.696242 1.316929 0.000000 14 H 3.041778 1.075907 2.074464 0.000000 15 H 3.757444 2.095176 1.074361 2.422947 0.000000 16 H 2.556252 2.091412 1.071492 3.040914 1.820315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201529 3.5400132 2.2861654 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2961824676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678387837 A.U. after 10 cycles Convg = 0.7110D-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 -0.001410715 0.001693455 -0.000545380 2 1 0.000068365 -0.000068407 -0.000250618 3 1 -0.000075504 0.000237657 -0.000282504 4 6 0.003213777 -0.000515698 -0.000260079 5 6 0.011832258 -0.000719828 -0.000819735 6 1 0.000325637 -0.000274120 -0.000050737 7 1 0.001526363 -0.000538724 -0.000283339 8 1 0.001000457 0.000177190 -0.000092329 9 6 0.001404139 0.001693378 0.000524940 10 1 -0.000055506 -0.000059173 0.000253821 11 1 0.000070643 0.000239676 0.000296934 12 6 -0.003220755 -0.000524151 0.000246938 13 6 -0.011797593 -0.000698953 0.000878631 14 1 -0.000323826 -0.000277715 0.000053567 15 1 -0.001525172 -0.000539888 0.000284775 16 1 -0.001032568 0.000175302 0.000045115 ------------------------------------------------------------------- Cartesian Forces: Max 0.011832258 RMS 0.002588518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 4.71116 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751449 -1.211823 -0.226199 2 1 0 1.232424 -2.107977 0.151137 3 1 0 0.789292 -1.244149 -1.309174 4 6 0 1.443111 0.023898 0.289308 5 6 0 1.389318 1.189044 -0.320740 6 1 0 1.910780 -0.054707 1.255157 7 1 0 1.811037 2.077505 0.111004 8 1 0 0.921466 1.307046 -1.276465 9 6 0 -0.751884 -1.211565 0.226165 10 1 0 -1.233046 -2.107546 -0.151230 11 1 0 -0.789809 -1.243918 1.309172 12 6 0 -1.443146 0.024402 -0.289291 13 6 0 -1.388834 1.189554 0.320766 14 1 0 -1.910923 -0.054073 -1.255091 15 1 0 -1.810255 2.078138 -0.111000 16 1 0 -0.921136 1.307422 1.276398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084809 0.000000 3 H 1.084118 1.753588 0.000000 4 C 1.507034 2.146711 2.142561 0.000000 5 C 2.485957 3.334311 2.693968 1.316290 0.000000 6 H 2.208480 2.427950 3.041102 1.075991 2.074197 7 H 3.472191 4.225477 3.754231 2.093911 1.074063 8 H 2.734350 3.714448 2.554827 2.090510 1.070617 9 C 1.569918 2.178684 2.175673 2.519595 3.262940 10 H 2.178567 2.483942 2.485183 3.449484 4.215807 11 H 2.175745 2.485370 3.057661 2.762863 3.650275 12 C 2.519619 3.449593 2.762818 2.943681 3.062716 13 C 3.262912 4.215860 3.650185 3.062623 2.851256 14 H 3.080134 4.009567 2.951333 3.693344 3.648279 15 H 4.171264 5.181715 4.385301 3.868403 3.327423 16 H 3.376675 4.191537 4.015129 2.865562 2.811238 6 7 8 9 10 6 H 0.000000 7 H 2.421851 0.000000 8 H 3.040103 1.819344 0.000000 9 C 3.080086 4.171307 3.376596 0.000000 10 H 4.009453 5.181684 4.191362 1.084770 0.000000 11 H 2.951326 4.385414 4.015146 1.084153 1.753592 12 C 3.693292 3.868484 2.865498 1.507034 2.146719 13 C 3.648113 3.327406 2.811128 2.485965 3.334354 14 H 4.572391 4.501424 3.142535 2.208457 2.427916 15 H 4.501280 3.628090 3.068419 3.472172 4.225487 16 H 3.142546 3.068540 3.148379 2.734397 3.714487 11 12 13 14 15 11 H 0.000000 12 C 2.142562 0.000000 13 C 2.693987 1.316320 0.000000 14 H 3.041065 1.075985 2.074249 0.000000 15 H 3.754232 2.093893 1.074057 2.421859 0.000000 16 H 2.554928 2.090458 1.070452 3.040030 1.819178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364240 3.4724206 2.2623437 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7753258594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680101232 A.U. after 10 cycles Convg = 0.7100D-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 0.000659870 0.001430541 -0.001164746 2 1 -0.000415417 0.000331617 -0.000367875 3 1 -0.000377040 0.000250566 0.000175900 4 6 0.002653877 -0.001270443 -0.000072489 5 6 0.010778053 -0.000337399 -0.000149836 6 1 0.000216039 -0.000201221 -0.000047391 7 1 0.001438499 -0.000340618 -0.000143854 8 1 0.000447609 0.000145494 -0.000747881 9 6 -0.000648194 0.001429952 0.001204155 10 1 0.000390280 0.000313504 0.000362720 11 1 0.000384932 0.000247023 -0.000199827 12 6 -0.002636182 -0.001245948 0.000093330 13 6 -0.010858003 -0.000376691 0.000023167 14 1 -0.000214523 -0.000192093 0.000042348 15 1 -0.001441395 -0.000334622 0.000139741 16 1 -0.000378405 0.000150336 0.000852538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858003 RMS 0.002357680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence 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 0.752851 -1.211601 -0.226338 2 1 0 1.230621 -2.107824 0.151784 3 1 0 0.788043 -1.244384 -1.308588 4 6 0 1.443008 0.023582 0.289299 5 6 0 1.389394 1.189169 -0.320909 6 1 0 1.910264 -0.054291 1.255297 7 1 0 1.811816 2.077504 0.110358 8 1 0 0.919911 1.306481 -1.277532 9 6 0 -0.753287 -1.211358 0.226307 10 1 0 -1.231397 -2.107402 -0.151861 11 1 0 -0.788473 -1.244198 1.308540 12 6 0 -1.443041 0.024089 -0.289259 13 6 0 -1.388932 1.189665 0.320903 14 1 0 -1.910456 -0.053613 -1.255196 15 1 0 -1.811087 2.078147 -0.110328 16 1 0 -0.919173 1.306843 1.277515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083723 0.000000 3 H 1.083317 1.753308 0.000000 4 C 1.505947 2.146371 2.142419 0.000000 5 C 2.485524 3.334488 2.694311 1.316746 0.000000 6 H 2.207762 2.428302 3.041251 1.075892 2.074108 7 H 3.471741 4.225692 3.754525 2.094429 1.074044 8 H 2.733798 3.714426 2.554460 2.091510 1.072056 9 C 1.572685 2.178324 2.175474 2.520467 3.263902 10 H 2.178359 2.480672 2.482127 3.447921 4.214796 11 H 2.175453 2.482071 3.055284 2.761454 3.649587 12 C 2.520482 3.447904 2.761483 2.943468 3.062858 13 C 3.263860 4.214747 3.649528 3.062781 2.851494 14 H 3.081020 4.008209 2.950030 3.692850 3.647795 15 H 4.172491 5.181027 4.385261 3.869117 3.328319 16 H 3.376359 4.189133 4.013885 2.864128 2.810390 6 7 8 9 10 6 H 0.000000 7 H 2.421802 0.000000 8 H 3.041006 1.821046 0.000000 9 C 3.080929 4.172506 3.376483 0.000000 10 H 4.008166 5.181057 4.189256 1.083742 0.000000 11 H 2.949897 4.385299 4.014014 1.083303 1.753304 12 C 3.692756 3.869147 2.864394 1.505954 2.146376 13 C 3.647631 3.328269 2.810587 2.485539 3.334513 14 H 4.571703 4.501300 3.140276 2.207773 2.428275 15 H 4.501186 3.629618 3.068581 3.471758 4.225706 16 H 3.139887 3.068302 3.148094 2.733842 3.714521 11 12 13 14 15 11 H 0.000000 12 C 2.142423 0.000000 13 C 2.694376 1.316736 0.000000 14 H 3.041230 1.075894 2.074082 0.000000 15 H 3.754584 2.094428 1.074046 2.421776 0.000000 16 H 2.554575 2.091572 1.072152 3.041070 1.821133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6365592 3.4714943 2.2621035 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7625278981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680105623 A.U. after 8 cycles Convg = 0.8318D-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 -0.001193734 0.001694361 -0.000748431 2 1 0.000128350 -0.000173553 -0.000220198 3 1 -0.000057578 0.000252462 -0.000331150 4 6 0.002958520 -0.000474580 -0.000315254 5 6 0.010221638 -0.000831679 -0.000886445 6 1 0.000291840 -0.000269780 0.000005796 7 1 0.001338764 -0.000327172 -0.000155207 8 1 0.001044802 0.000124731 0.000183083 9 6 0.001186348 0.001689794 0.000733705 10 1 -0.000119722 -0.000163841 0.000223530 11 1 0.000056075 0.000253633 0.000341238 12 6 -0.002959523 -0.000484901 0.000305451 13 6 -0.010181888 -0.000807265 0.000956199 14 1 -0.000292412 -0.000272589 -0.000004562 15 1 -0.001337789 -0.000328350 0.000157896 16 1 -0.001083691 0.000118728 -0.000245652 ------------------------------------------------------------------- Cartesian Forces: Max 0.010221638 RMS 0.002264389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074588 Magnitude of corrector gradient = 0.0158990436 Magnitude of analytic gradient = 0.0156881495 Magnitude of difference = 0.0022953703 Angle between gradients (degrees)= 8.2993 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752164 -1.211590 -0.226294 2 1 0 1.231844 -2.107884 0.151222 3 1 0 0.788879 -1.244193 -1.309105 4 6 0 1.443129 0.023721 0.289262 5 6 0 1.389301 1.189030 -0.320751 6 1 0 1.910144 -0.054421 1.255433 7 1 0 1.810951 2.077366 0.110852 8 1 0 0.921735 1.306446 -1.277338 9 6 0 -0.752601 -1.211342 0.226261 10 1 0 -1.232553 -2.107456 -0.151307 11 1 0 -0.789339 -1.243990 1.309076 12 6 0 -1.443161 0.024225 -0.289233 13 6 0 -1.388823 1.189532 0.320761 14 1 0 -1.910323 -0.053767 -1.255346 15 1 0 -1.810193 2.078005 -0.110832 16 1 0 -0.921260 1.306799 1.277290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.083924 1.753492 0.000000 4 C 1.506394 2.146494 2.142527 0.000000 5 C 2.485526 3.334245 2.694053 1.316418 0.000000 6 H 2.208047 2.428185 3.041323 1.075963 2.074079 7 H 3.471589 4.225318 3.754153 2.093939 1.073876 8 H 2.733853 3.714108 2.554294 2.090806 1.071197 9 C 1.571345 2.178862 2.175911 2.520036 3.263243 10 H 2.178831 2.482897 2.484332 3.448955 4.215406 11 H 2.175924 2.484375 3.057064 2.762431 3.649986 12 C 2.520051 3.448992 2.762432 2.943693 3.062778 13 C 3.263202 4.215400 3.649914 3.062688 2.851230 14 H 3.080315 4.008870 2.950541 3.692893 3.647675 15 H 4.171384 5.181152 4.384979 3.868367 3.327328 16 H 3.376892 4.190936 4.015168 2.865802 2.811814 6 7 8 9 10 6 H 0.000000 7 H 2.421657 0.000000 8 H 3.040368 1.819915 0.000000 9 C 3.080239 4.171417 3.376902 0.000000 10 H 4.008792 5.181156 4.190899 1.084404 0.000000 11 H 2.950451 4.385050 4.015226 1.083930 1.753491 12 C 3.692809 3.868424 2.865864 1.506398 2.146496 13 C 3.647495 3.327291 2.811809 2.485539 3.334277 14 H 4.571649 4.500678 3.141849 2.208044 2.428150 15 H 4.500537 3.627924 3.069116 3.471590 4.225328 16 H 3.141695 3.069093 3.150040 2.733888 3.714153 11 12 13 14 15 11 H 0.000000 12 C 2.142533 0.000000 13 C 2.694101 1.316429 0.000000 14 H 3.041298 1.075963 2.074095 0.000000 15 H 3.754190 2.093932 1.073876 2.421651 0.000000 16 H 2.554397 2.090782 1.071127 3.040334 1.819847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6370275 3.4718664 2.2623576 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7735734804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680106027 A.U. after 8 cycles Convg = 0.7290D-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 -0.000180811 0.001401983 -0.001094109 2 1 -0.000227390 0.000150362 -0.000302079 3 1 -0.000261774 0.000270330 0.000057384 4 6 0.002746428 -0.000930196 -0.000067188 5 6 0.010572685 -0.000588193 -0.000573592 6 1 0.000243145 -0.000236488 -0.000030196 7 1 0.001441662 -0.000222563 -0.000095855 8 1 0.000642862 0.000155489 -0.000355939 9 6 0.000182589 0.001401162 0.001102686 10 1 0.000220803 0.000145872 0.000301394 11 1 0.000263477 0.000269401 -0.000061403 12 6 -0.002740323 -0.000921158 0.000071696 13 6 -0.010609179 -0.000600491 0.000524115 14 1 -0.000239834 -0.000233069 0.000029436 15 1 -0.001441897 -0.000221031 0.000094712 16 1 -0.000612444 0.000158589 0.000398938 ------------------------------------------------------------------- Cartesian Forces: Max 0.010609179 RMS 0.002305218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029467 Magnitude of corrector gradient = 0.0157860432 Magnitude of analytic gradient = 0.0159710182 Magnitude of difference = 0.0014467572 Angle between gradients (degrees)= 5.1795 Pt 16 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31371 NET REACTION COORDINATE UP TO THIS POINT = 5.02487 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751908 -1.207617 -0.229054 2 1 0 1.227584 -2.107054 0.143315 3 1 0 0.782531 -1.235733 -1.311371 4 6 0 1.450607 0.021639 0.289020 5 6 0 1.417416 1.187400 -0.323169 6 1 0 1.918574 -0.062660 1.254254 7 1 0 1.857645 2.068684 0.105683 8 1 0 0.945744 1.311045 -1.278967 9 6 0 -0.752348 -1.207382 0.229024 10 1 0 -1.228388 -2.106635 -0.143393 11 1 0 -0.782961 -1.235563 1.311322 12 6 0 -1.450641 0.022147 -0.288972 13 6 0 -1.416959 1.187900 0.323150 14 1 0 -1.918764 -0.061958 -1.254150 15 1 0 -1.856939 2.069351 -0.105629 16 1 0 -0.944846 1.311393 1.278957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083472 0.000000 3 H 1.083115 1.753107 0.000000 4 C 1.505872 2.145297 2.142093 0.000000 5 C 2.487542 3.332727 2.692805 1.317146 0.000000 6 H 2.207314 2.427179 3.041237 1.076000 2.074143 7 H 3.474025 4.223172 3.752744 2.095158 1.074419 8 H 2.735607 3.712912 2.552208 2.091898 1.072992 9 C 1.572457 2.176438 2.174735 2.523312 3.278380 10 H 2.176498 2.472650 2.483231 3.448702 4.228861 11 H 2.174709 2.483148 3.054387 2.759435 3.658410 12 C 2.523318 3.448660 2.759460 2.958262 3.095922 13 C 3.278325 4.228790 3.658335 3.095847 2.907131 14 H 3.081533 4.004351 2.945847 3.706889 3.682081 15 H 4.190446 5.197943 4.398204 3.910081 3.398024 16 H 3.390942 4.206532 4.022622 2.895106 2.857003 6 7 8 9 10 6 H 0.000000 7 H 2.421891 0.000000 8 H 3.041492 1.822864 0.000000 9 C 3.081446 4.190452 3.391169 0.000000 10 H 4.004325 5.197974 4.206770 1.083496 0.000000 11 H 2.945717 4.398228 4.022838 1.083097 1.753102 12 C 3.706798 3.910092 2.895515 1.505880 2.145298 13 C 3.681935 3.397957 2.857325 2.487558 3.332744 14 H 4.584458 4.544232 3.176658 2.207335 2.427160 15 H 4.544145 3.720590 3.131578 3.474061 4.223194 16 H 3.176131 3.131137 3.180771 2.735625 3.713003 11 12 13 14 15 11 H 0.000000 12 C 2.142095 0.000000 13 C 2.692882 1.317121 0.000000 14 H 3.041224 1.076002 2.074084 0.000000 15 H 3.752817 2.095170 1.074425 2.421859 0.000000 16 H 2.552301 2.091981 1.073177 3.041585 1.823045 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6528613 3.4032529 2.2376811 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1985721401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681606293 A.U. after 10 cycles Convg = 0.3652D-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 -0.002229373 0.001686327 -0.000554009 2 1 0.000382060 -0.000310785 -0.000203423 3 1 0.000062548 0.000256485 -0.000479597 4 6 0.003077989 0.000289655 -0.000565833 5 6 0.008731139 -0.001194629 -0.000760364 6 1 0.000223145 -0.000277917 -0.000017103 7 1 0.000904019 -0.000570632 -0.000191955 8 1 0.001301757 0.000113204 0.000620400 9 6 0.002220083 0.001686115 0.000533603 10 1 -0.000368428 -0.000298076 0.000207108 11 1 -0.000064587 0.000258237 0.000492553 12 6 -0.003084791 0.000267918 0.000540384 13 6 -0.008649995 -0.001149536 0.000899405 14 1 -0.000226740 -0.000286232 0.000019814 15 1 -0.000900368 -0.000575349 0.000196342 16 1 -0.001378456 0.000105216 -0.000737325 ------------------------------------------------------------------- Cartesian Forces: Max 0.008731139 RMS 0.002038477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750074 -1.207586 -0.229033 2 1 0 1.230002 -2.107046 0.141808 3 1 0 0.783510 -1.235013 -1.312304 4 6 0 1.451010 0.022077 0.288794 5 6 0 1.417128 1.186927 -0.322729 6 1 0 1.918316 -0.063123 1.254319 7 1 0 1.855071 2.067921 0.107241 8 1 0 0.949586 1.311403 -1.278166 9 6 0 -0.750514 -1.207340 0.229003 10 1 0 -1.230727 -2.106616 -0.141885 11 1 0 -0.783961 -1.234811 1.312277 12 6 0 -1.451039 0.022583 -0.288770 13 6 0 -1.416648 1.187440 0.322742 14 1 0 -1.918493 -0.062470 -1.254240 15 1 0 -1.854308 2.068578 -0.107213 16 1 0 -0.949142 1.311749 1.278100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084842 0.000000 3 H 1.084133 1.753350 0.000000 4 C 1.507160 2.145604 2.142276 0.000000 5 C 2.487456 3.331827 2.691937 1.316049 0.000000 6 H 2.207922 2.426743 3.041162 1.076045 2.073860 7 H 3.473190 4.221641 3.751363 2.093251 1.073693 8 H 2.736018 3.712244 2.552055 2.090251 1.070957 9 C 1.568936 2.177043 2.174770 2.522251 3.276522 10 H 2.177021 2.477028 2.487312 3.450874 4.229807 11 H 2.174774 2.487336 3.057023 2.760866 3.658258 12 C 2.522257 3.450898 2.760865 2.958964 3.095680 13 C 3.276475 4.229791 3.658190 3.095591 2.906358 14 H 3.079544 4.005279 2.946023 3.706973 3.681721 15 H 4.186992 5.197194 4.395913 3.907700 3.395004 16 H 3.392026 4.210462 4.024708 2.898743 2.859627 6 7 8 9 10 6 H 0.000000 7 H 2.420978 0.000000 8 H 3.039941 1.819773 0.000000 9 C 3.079473 4.187031 3.392044 0.000000 10 H 4.005212 5.197208 4.210434 1.084832 0.000000 11 H 2.945932 4.395979 4.024771 1.084138 1.753348 12 C 3.706889 3.907761 2.898786 1.507161 2.145600 13 C 3.681538 3.394971 2.859604 2.487467 3.331854 14 H 4.584100 4.542243 3.180248 2.207921 2.426704 15 H 4.542094 3.715573 3.131496 3.473189 4.221647 16 H 3.180119 3.131504 3.184284 2.736031 3.712259 11 12 13 14 15 11 H 0.000000 12 C 2.142285 0.000000 13 C 2.691982 1.316064 0.000000 14 H 3.041143 1.076048 2.073884 0.000000 15 H 3.751396 2.093248 1.073691 2.420982 0.000000 16 H 2.552140 2.090199 1.070851 3.039879 1.819673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6547683 3.4045955 2.2385420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2477297129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681613039 A.U. after 9 cycles Convg = 0.6172D-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 0.000192472 0.001246173 -0.001235278 2 1 -0.000343682 0.000308386 -0.000368799 3 1 -0.000311719 0.000265051 0.000150280 4 6 0.002414105 -0.001289622 0.000046474 5 6 0.009454052 -0.000385936 -0.000223593 6 1 0.000166781 -0.000181580 -0.000029684 7 1 0.001284132 -0.000106483 0.000018286 8 1 0.000371450 0.000143647 -0.000663344 9 6 -0.000189851 0.001247088 0.001241691 10 1 0.000338736 0.000303110 0.000367934 11 1 0.000312291 0.000264619 -0.000153085 12 6 -0.002411336 -0.001274808 -0.000039876 13 6 -0.009502704 -0.000408291 0.000149494 14 1 -0.000161964 -0.000177750 0.000030244 15 1 -0.001284948 -0.000104183 -0.000021012 16 1 -0.000327816 0.000150579 0.000730267 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502704 RMS 0.002076805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000169893 Magnitude of corrector gradient = 0.0141527593 Magnitude of analytic gradient = 0.0143885244 Magnitude of difference = 0.0034865054 Angle between gradients (degrees)= 14.0014 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751249 -1.207445 -0.229333 2 1 0 1.228142 -2.107039 0.142130 3 1 0 0.782242 -1.235025 -1.311924 4 6 0 1.450799 0.021633 0.288826 5 6 0 1.417217 1.187203 -0.322908 6 1 0 1.918054 -0.062908 1.254346 7 1 0 1.856267 2.068234 0.106750 8 1 0 0.947218 1.311229 -1.278949 9 6 0 -0.751689 -1.207202 0.229304 10 1 0 -1.228900 -2.106614 -0.142205 11 1 0 -0.782693 -1.234834 1.311892 12 6 0 -1.450831 0.022141 -0.288789 13 6 0 -1.416756 1.187708 0.322902 14 1 0 -1.918221 -0.062226 -1.254256 15 1 0 -1.855539 2.068896 -0.106710 16 1 0 -0.946469 1.311593 1.278908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083828 0.000000 3 H 1.083385 1.753142 0.000000 4 C 1.506151 2.145307 2.142092 0.000000 5 C 2.487288 3.332272 2.692310 1.316776 0.000000 6 H 2.207419 2.427236 3.041327 1.075966 2.073968 7 H 3.473340 4.222405 3.752024 2.094310 1.074052 8 H 2.735656 3.712539 2.551806 2.091548 1.072519 9 C 1.571360 2.176474 2.174650 2.522803 3.277539 10 H 2.176486 2.473440 2.484472 3.449060 4.228926 11 H 2.174650 2.484460 3.055066 2.759323 3.657654 12 C 2.522811 3.449058 2.759328 2.958564 3.095841 13 C 3.277494 4.228892 3.657579 3.095766 2.906625 14 H 3.080270 4.003843 2.944705 3.706539 3.681525 15 H 4.188650 5.197061 4.396171 3.908914 3.396330 16 H 3.391547 4.208116 4.023197 2.896749 2.858023 6 7 8 9 10 6 H 0.000000 7 H 2.421273 0.000000 8 H 3.041112 1.821974 0.000000 9 C 3.080202 4.188668 3.391697 0.000000 10 H 4.003799 5.197076 4.208246 1.083832 0.000000 11 H 2.944614 4.396218 4.023368 1.083384 1.753140 12 C 3.706465 3.908944 2.897034 1.506156 2.145307 13 C 3.681383 3.396281 2.858244 2.487301 3.332293 14 H 4.583677 4.542902 3.177693 2.207423 2.427210 15 H 4.542804 3.717939 3.131079 3.473356 4.222419 16 H 3.177318 3.130781 3.182560 2.735678 3.712609 11 12 13 14 15 11 H 0.000000 12 C 2.142095 0.000000 13 C 2.692368 1.316766 0.000000 14 H 3.041307 1.075964 2.073941 0.000000 15 H 3.752074 2.094312 1.074053 2.421253 0.000000 16 H 2.551901 2.091588 1.072597 3.041151 1.822047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6540704 3.4039725 2.2382625 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2252544238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681613534 A.U. after 9 cycles Convg = 0.4434D-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 -0.001492709 0.001523573 -0.000755053 2 1 0.000188121 -0.000159747 -0.000246114 3 1 -0.000038565 0.000257047 -0.000315915 4 6 0.002794453 -0.000178403 -0.000383584 5 6 0.008909418 -0.000965163 -0.000734981 6 1 0.000232500 -0.000262894 0.000003754 7 1 0.001069223 -0.000325738 -0.000110716 8 1 0.001052535 0.000107364 0.000338469 9 6 0.001490973 0.001524746 0.000753616 10 1 -0.000185587 -0.000157018 0.000246678 11 1 0.000038969 0.000257499 0.000316768 12 6 -0.002794729 -0.000186273 0.000373920 13 6 -0.008873308 -0.000945559 0.000793175 14 1 -0.000236157 -0.000266230 -0.000004620 15 1 -0.001068323 -0.000326370 0.000112104 16 1 -0.001086814 0.000103165 -0.000387502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008909418 RMS 0.002006455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000080151 Magnitude of corrector gradient = 0.0140198935 Magnitude of analytic gradient = 0.0139011246 Magnitude of difference = 0.0023946277 Angle between gradients (degrees)= 9.8279 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750566 -1.207507 -0.229165 2 1 0 1.229552 -2.107016 0.141811 3 1 0 0.783156 -1.235035 -1.312266 4 6 0 1.450951 0.021904 0.288766 5 6 0 1.417153 1.187015 -0.322832 6 1 0 1.918065 -0.062936 1.254397 7 1 0 1.855170 2.068169 0.107042 8 1 0 0.948778 1.311092 -1.278575 9 6 0 -0.751006 -1.207262 0.229135 10 1 0 -1.230302 -2.106587 -0.141885 11 1 0 -0.783596 -1.234841 1.312234 12 6 0 -1.450983 0.022411 -0.288735 13 6 0 -1.416678 1.187525 0.322836 14 1 0 -1.918255 -0.062274 -1.254306 15 1 0 -1.854428 2.068827 -0.107009 16 1 0 -0.948205 1.311446 1.278506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084512 0.000000 3 H 1.083941 1.753271 0.000000 4 C 1.506732 2.145440 2.142230 0.000000 5 C 2.487337 3.331925 2.692073 1.316312 0.000000 6 H 2.207725 2.426965 3.041315 1.076028 2.073871 7 H 3.473217 4.221940 3.751640 2.093708 1.073817 8 H 2.735670 3.712114 2.551730 2.090632 1.071548 9 C 1.569955 2.177106 2.174935 2.522503 3.276911 10 H 2.177109 2.476159 2.486646 3.450370 4.229606 11 H 2.174928 2.486633 3.056585 2.760452 3.658158 12 C 2.522511 3.450376 2.760464 2.958839 3.095750 13 C 3.276862 4.229574 3.658090 3.095663 2.906455 14 H 3.079786 4.004847 2.945564 3.706711 3.681482 15 H 4.187514 5.197163 4.396020 3.907948 3.395204 16 H 3.391757 4.209582 4.024211 2.898009 2.859141 6 7 8 9 10 6 H 0.000000 7 H 2.421154 0.000000 8 H 3.040299 1.820617 0.000000 9 C 3.079705 4.187543 3.391838 0.000000 10 H 4.004788 5.197181 4.209630 1.084511 0.000000 11 H 2.945450 4.396072 4.024324 1.083940 1.753268 12 C 3.706619 3.907994 2.898160 1.506736 2.145436 13 C 3.681299 3.395157 2.859225 2.487349 3.331947 14 H 4.583769 4.542113 3.179088 2.207729 2.426927 15 H 4.541975 3.715769 3.131244 3.473225 4.221946 16 H 3.178838 3.131114 3.183898 2.735683 3.712147 11 12 13 14 15 11 H 0.000000 12 C 2.142239 0.000000 13 C 2.692128 1.316315 0.000000 14 H 3.041298 1.076031 2.073874 0.000000 15 H 3.751686 2.093707 1.073818 2.421148 0.000000 16 H 2.551825 2.090608 1.071507 3.040269 1.820581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6545743 3.4043069 2.2384535 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2384080374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681614720 A.U. after 8 cycles Convg = 0.8638D-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 -0.000443397 0.001287682 -0.001111394 2 1 -0.000185666 0.000154794 -0.000319439 3 1 -0.000228542 0.000272969 0.000034947 4 6 0.002558061 -0.000843082 -0.000069078 5 6 0.009221087 -0.000608477 -0.000444747 6 1 0.000188336 -0.000220375 -0.000024627 7 1 0.001218306 -0.000191924 -0.000028888 8 1 0.000629671 0.000145699 -0.000286154 9 6 0.000443197 0.001288609 0.001110808 10 1 0.000186081 0.000153988 0.000319600 11 1 0.000227983 0.000273369 -0.000033804 12 6 -0.002558262 -0.000838727 0.000067871 13 6 -0.009238962 -0.000612459 0.000418667 14 1 -0.000185780 -0.000219502 0.000025781 15 1 -0.001217878 -0.000191713 0.000028171 16 1 -0.000614233 0.000149149 0.000312288 ------------------------------------------------------------------- Cartesian Forces: Max 0.009238962 RMS 0.002025783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032396 Magnitude of corrector gradient = 0.0139675287 Magnitude of analytic gradient = 0.0140350341 Magnitude of difference = 0.0014923154 Angle between gradients (degrees)= 6.1035 Pt 17 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31290 NET REACTION COORDINATE UP TO THIS POINT = 5.33777 # OF POINTS ALONG THE PATH = 17 # 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 0.749916 -1.203216 -0.232482 2 1 0 1.225542 -2.106341 0.132388 3 1 0 0.776469 -1.225504 -1.315454 4 6 0 1.458685 0.019709 0.288367 5 6 0 1.445095 1.185156 -0.324897 6 1 0 1.925528 -0.071662 1.253573 7 1 0 1.900200 2.059032 0.103218 8 1 0 0.974787 1.315859 -1.279984 9 6 0 -0.750356 -1.202975 0.232453 10 1 0 -1.226286 -2.105913 -0.132468 11 1 0 -0.776932 -1.225317 1.315430 12 6 0 -1.458721 0.020217 -0.288329 13 6 0 -1.444632 1.185674 0.324891 14 1 0 -1.925706 -0.070983 -1.253478 15 1 0 -1.899497 2.059709 -0.103158 16 1 0 -0.973988 1.316230 1.279882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083968 0.000000 3 H 1.083527 1.753222 0.000000 4 C 1.506381 2.144476 2.142013 0.000000 5 C 2.489204 3.330356 2.690641 1.317021 0.000000 6 H 2.206997 2.426305 3.041642 1.076064 2.074121 7 H 3.475358 4.219757 3.750144 2.094768 1.074273 8 H 2.737438 3.710678 2.549336 2.091384 1.072597 9 C 1.570662 2.174915 2.174332 2.525460 3.291476 10 H 2.174912 2.466092 2.487087 3.450282 4.243165 11 H 2.174347 2.487105 3.055258 2.757342 3.665850 12 C 2.525467 3.450293 2.757332 2.973859 3.128988 13 C 3.291428 4.243141 3.665760 3.128907 2.961882 14 H 3.079503 3.999209 2.939134 3.720164 3.715165 15 H 4.205091 5.213187 4.407162 3.948706 3.464145 16 H 3.406860 4.227135 4.032404 2.929499 2.905934 6 7 8 9 10 6 H 0.000000 7 H 2.421532 0.000000 8 H 3.041058 1.822620 0.000000 9 C 3.079433 4.205097 3.407068 0.000000 10 H 3.999152 5.213179 4.227297 1.083963 0.000000 11 H 2.939054 4.407204 4.032651 1.083533 1.753219 12 C 3.720086 3.948725 2.929851 1.506384 2.144470 13 C 3.715013 3.464072 2.906227 2.489218 3.330375 14 H 4.595357 4.584228 3.215104 2.206999 2.426271 15 H 4.584133 3.805298 3.193703 3.475380 4.219773 16 H 3.214674 3.193313 3.217240 2.737428 3.710721 11 12 13 14 15 11 H 0.000000 12 C 2.142016 0.000000 13 C 2.690701 1.317014 0.000000 14 H 3.041621 1.076061 2.074095 0.000000 15 H 3.750192 2.094779 1.074274 2.421523 0.000000 16 H 2.549423 2.091387 1.072641 3.041059 1.822670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6719479 3.3375164 2.2143248 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6819753880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682937863 A.U. after 10 cycles Convg = 0.2969D-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 -0.001979424 0.001399668 -0.000710741 2 1 0.000265786 -0.000099893 -0.000294554 3 1 -0.000017312 0.000257533 -0.000232811 4 6 0.002730945 0.000241471 -0.000562111 5 6 0.007802821 -0.001204472 -0.000218835 6 1 0.000171544 -0.000228512 -0.000017603 7 1 0.000758348 -0.000477753 -0.000094143 8 1 0.001002287 0.000108903 0.000208907 9 6 0.001982216 0.001405126 0.000716164 10 1 -0.000267225 -0.000102168 0.000293520 11 1 0.000018945 0.000257504 0.000228622 12 6 -0.002732888 0.000237403 0.000550984 13 6 -0.007774122 -0.001191235 0.000254304 14 1 -0.000177146 -0.000232606 0.000017335 15 1 -0.000756459 -0.000479464 0.000094530 16 1 -0.001028317 0.000108494 -0.000233570 ------------------------------------------------------------------- Cartesian Forces: Max 0.007802821 RMS 0.001810347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748153 -1.203202 -0.232441 2 1 0 1.227604 -2.106091 0.130888 3 1 0 0.776726 -1.224801 -1.315908 4 6 0 1.459047 0.020119 0.288137 5 6 0 1.444897 1.184692 -0.324452 6 1 0 1.925413 -0.071929 1.253547 7 1 0 1.897547 2.058437 0.104866 8 1 0 0.977273 1.316182 -1.279498 9 6 0 -0.748591 -1.202956 0.232412 10 1 0 -1.228359 -2.105663 -0.130953 11 1 0 -0.777156 -1.224603 1.315875 12 6 0 -1.459082 0.020627 -0.288108 13 6 0 -1.444422 1.185212 0.324457 14 1 0 -1.925632 -0.071273 -1.253448 15 1 0 -1.896813 2.059108 -0.104825 16 1 0 -0.976641 1.316562 1.279402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084938 0.000000 3 H 1.084059 1.753049 0.000000 4 C 1.507609 2.144542 2.142042 0.000000 5 C 2.489168 3.329235 2.689813 1.315940 0.000000 6 H 2.207686 2.425926 3.041495 1.076098 2.073663 7 H 3.474647 4.218151 3.748932 2.092991 1.073609 8 H 2.737904 3.709961 2.549145 2.090302 1.071482 9 C 1.567269 2.175157 2.173560 2.524418 3.289734 10 H 2.175164 2.469882 2.490060 3.452063 4.243840 11 H 2.173547 2.490036 3.056277 2.757931 3.665091 12 C 2.524430 3.452068 2.757953 2.974481 3.128811 13 C 3.289687 4.243804 3.665032 3.128721 2.961291 14 H 3.077799 3.999971 2.938923 3.720335 3.714962 15 H 4.201761 5.212142 4.404383 3.946352 3.461194 16 H 3.407314 4.229933 4.033417 2.931885 2.907504 6 7 8 9 10 6 H 0.000000 7 H 2.420476 0.000000 8 H 3.040089 1.820524 0.000000 9 C 3.077700 4.201785 3.407424 0.000000 10 H 3.999900 5.212162 4.230011 1.084939 0.000000 11 H 2.938779 4.404422 4.033556 1.084055 1.753044 12 C 3.720225 3.946398 2.932089 1.507612 2.144538 13 C 3.714755 3.461141 2.907650 2.489176 3.329256 14 H 4.595169 4.582290 3.217541 2.207694 2.425887 15 H 4.582130 3.800150 3.192517 3.474651 4.218155 16 H 3.217218 3.192314 3.219588 2.737912 3.709998 11 12 13 14 15 11 H 0.000000 12 C 2.142051 0.000000 13 C 2.689863 1.315944 0.000000 14 H 3.041478 1.076103 2.073669 0.000000 15 H 3.748970 2.092989 1.073608 2.420472 0.000000 16 H 2.549244 2.090283 1.071443 3.040066 1.820488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739029 3.3389077 2.2151903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7330872444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682942029 A.U. after 9 cycles Convg = 0.2049D-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 0.000185796 0.001177898 -0.001222811 2 1 -0.000312977 0.000298251 -0.000381844 3 1 -0.000272169 0.000263946 0.000062856 4 6 0.002122046 -0.001278749 0.000012232 5 6 0.008121110 -0.000331223 -0.000232976 6 1 0.000124871 -0.000171348 -0.000022444 7 1 0.001134604 -0.000063013 0.000059381 8 1 0.000456091 0.000101550 -0.000485916 9 6 -0.000185616 0.001177756 0.001218996 10 1 0.000314438 0.000298236 0.000382180 11 1 0.000271024 0.000264706 -0.000060044 12 6 -0.002124752 -0.001274412 -0.000011478 13 6 -0.008132991 -0.000335053 0.000205601 14 1 -0.000121960 -0.000170455 0.000025264 15 1 -0.001135205 -0.000061977 -0.000060241 16 1 -0.000444310 0.000103887 0.000511246 ------------------------------------------------------------------- Cartesian Forces: Max 0.008132991 RMS 0.001797481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110704 Magnitude of corrector gradient = 0.0124462028 Magnitude of analytic gradient = 0.0124533103 Magnitude of difference = 0.0029800033 Angle between gradients (degrees)= 13.7474 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749368 -1.203039 -0.232774 2 1 0 1.225868 -2.106100 0.131105 3 1 0 0.775869 -1.224728 -1.315755 4 6 0 1.458809 0.019639 0.288199 5 6 0 1.444894 1.184995 -0.324605 6 1 0 1.925019 -0.071829 1.253644 7 1 0 1.899026 2.058704 0.104334 8 1 0 0.975974 1.315905 -1.280239 9 6 0 -0.749807 -1.202793 0.232746 10 1 0 -1.226606 -2.105676 -0.131179 11 1 0 -0.776328 -1.224529 1.315730 12 6 0 -1.458845 0.020148 -0.288167 13 6 0 -1.444426 1.185514 0.324604 14 1 0 -1.925203 -0.071165 -1.253552 15 1 0 -1.898302 2.059376 -0.104293 16 1 0 -0.975280 1.316288 1.280159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083966 0.000000 3 H 1.083522 1.752918 0.000000 4 C 1.506540 2.144227 2.141851 0.000000 5 C 2.488954 3.329708 2.690119 1.316729 0.000000 6 H 2.207086 2.426348 3.041633 1.076013 2.073884 7 H 3.474812 4.218940 3.749541 2.094130 1.074054 8 H 2.737446 3.710049 2.548749 2.091275 1.072502 9 C 1.569788 2.174761 2.173942 2.524956 3.290727 10 H 2.174753 2.466460 2.487810 3.450261 4.242975 11 H 2.173954 2.487830 3.055164 2.756740 3.664741 12 C 2.524967 3.450277 2.756737 2.974038 3.128881 13 C 3.290681 4.242951 3.664663 3.128795 2.961358 14 H 3.078385 3.998436 2.937749 3.719782 3.714624 15 H 4.203572 5.212202 4.405017 3.947755 3.462663 16 H 3.407402 4.228253 4.032624 2.930883 2.906845 6 7 8 9 10 6 H 0.000000 7 H 2.420901 0.000000 8 H 3.040897 1.822312 0.000000 9 C 3.078312 4.203590 3.407533 0.000000 10 H 3.998376 5.212207 4.228346 1.083963 0.000000 11 H 2.937661 4.405067 4.032793 1.083526 1.752916 12 C 3.719701 3.947792 2.931132 1.506543 2.144227 13 C 3.714456 3.462607 2.907036 2.488964 3.329731 14 H 4.594588 4.583113 3.215820 2.207084 2.426313 15 H 4.582992 3.803055 3.193283 3.474822 4.218952 16 H 3.215480 3.193021 3.219166 2.737460 3.710105 11 12 13 14 15 11 H 0.000000 12 C 2.141853 0.000000 13 C 2.690165 1.316728 0.000000 14 H 3.041606 1.076009 2.073877 0.000000 15 H 3.749576 2.094131 1.074054 2.420894 0.000000 16 H 2.548842 2.091282 1.072513 3.040900 1.822322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731657 3.3382660 2.2149223 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7094420719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682942353 A.U. after 8 cycles Convg = 0.8402D-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 -0.001488482 0.001407828 -0.000826201 2 1 0.000195157 -0.000149020 -0.000260910 3 1 -0.000064795 0.000256061 -0.000259013 4 6 0.002498573 -0.000081007 -0.000425801 5 6 0.007892531 -0.000982485 -0.000366255 6 1 0.000182425 -0.000235216 0.000018535 7 1 0.000862762 -0.000323204 -0.000069761 8 1 0.000895268 0.000105415 0.000178877 9 6 0.001489574 0.001408741 0.000830852 10 1 -0.000196961 -0.000149941 0.000260645 11 1 0.000066434 0.000255719 0.000255947 12 6 -0.002496744 -0.000081921 0.000423487 13 6 -0.007884185 -0.000976401 0.000374832 14 1 -0.000185276 -0.000235744 -0.000019802 15 1 -0.000862263 -0.000323126 0.000069649 16 1 -0.000904019 0.000104302 -0.000185082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892531 RMS 0.001787646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065312 Magnitude of corrector gradient = 0.0122663056 Magnitude of analytic gradient = 0.0123851727 Magnitude of difference = 0.0022568691 Angle between gradients (degrees)= 10.4912 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748587 -1.203130 -0.232583 2 1 0 1.227402 -2.106056 0.130696 3 1 0 0.776579 -1.224694 -1.315978 4 6 0 1.458958 0.019959 0.288130 5 6 0 1.444889 1.184774 -0.324507 6 1 0 1.925059 -0.071809 1.253682 7 1 0 1.897687 2.058630 0.104740 8 1 0 0.977079 1.315842 -1.279947 9 6 0 -0.749026 -1.202886 0.232555 10 1 0 -1.228155 -2.105630 -0.130765 11 1 0 -0.777019 -1.224499 1.315947 12 6 0 -1.458992 0.020467 -0.288099 13 6 0 -1.444418 1.185293 0.324507 14 1 0 -1.925262 -0.071147 -1.253585 15 1 0 -1.896960 2.059302 -0.104699 16 1 0 -0.976420 1.316217 1.279867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084671 0.000000 3 H 1.083971 1.752970 0.000000 4 C 1.507221 2.144375 2.141953 0.000000 5 C 2.489051 3.329275 2.689831 1.316175 0.000000 6 H 2.207477 2.426104 3.041595 1.076086 2.073703 7 H 3.474665 4.218360 3.749071 2.093393 1.073733 8 H 2.737591 3.709712 2.548690 2.090547 1.071864 9 C 1.568183 2.175399 2.173914 2.524605 3.290061 10 H 2.175404 2.469438 2.489927 3.451691 4.243755 11 H 2.173908 2.489913 3.056255 2.757657 3.665046 12 C 2.524614 3.451695 2.757669 2.974301 3.128811 13 C 3.290013 4.243720 3.664977 3.128724 2.961302 14 H 3.077872 3.999547 2.938453 3.719963 3.714625 15 H 4.202230 5.212222 4.404502 3.946571 3.461368 16 H 3.407384 4.229584 4.033317 2.931705 2.907581 6 7 8 9 10 6 H 0.000000 7 H 2.420658 0.000000 8 H 3.040315 1.821157 0.000000 9 C 3.077786 4.202251 3.407506 0.000000 10 H 3.999484 5.212237 4.229675 1.084672 0.000000 11 H 2.938332 4.404544 4.033468 1.083969 1.752967 12 C 3.719865 3.946609 2.931928 1.507224 2.144371 13 C 3.714437 3.461312 2.907742 2.489061 3.329297 14 H 4.594709 4.582132 3.216833 2.207481 2.426067 15 H 4.581993 3.800423 3.192811 3.474675 4.218369 16 H 3.216501 3.192584 3.220064 2.737600 3.709756 11 12 13 14 15 11 H 0.000000 12 C 2.141959 0.000000 13 C 2.689883 1.316176 0.000000 14 H 3.041575 1.076088 2.073700 0.000000 15 H 3.749114 2.093394 1.073734 2.420652 0.000000 16 H 2.548784 2.090541 1.071856 3.040307 1.821152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737198 3.3386769 2.2151429 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7247272966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682943524 A.U. after 8 cycles Convg = 0.7543D-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 -0.000348281 0.001199619 -0.001159999 2 1 -0.000200338 0.000170811 -0.000330177 3 1 -0.000232789 0.000268715 0.000014155 4 6 0.002244149 -0.000875527 -0.000072232 5 6 0.008016064 -0.000542328 -0.000345733 6 1 0.000137223 -0.000197032 -0.000016449 7 1 0.001061247 -0.000143090 0.000020419 8 1 0.000608429 0.000115971 -0.000235217 9 6 0.000348478 0.001200301 0.001157498 10 1 0.000201563 0.000171084 0.000330536 11 1 0.000232348 0.000269244 -0.000012305 12 6 -0.002246005 -0.000874244 0.000070304 13 6 -0.008016216 -0.000539779 0.000341996 14 1 -0.000136558 -0.000197326 0.000017383 15 1 -0.001060581 -0.000143337 -0.000020445 16 1 -0.000608733 0.000116918 0.000240267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016216 RMS 0.001771705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031192 Magnitude of corrector gradient = 0.0123476592 Magnitude of analytic gradient = 0.0122747317 Magnitude of difference = 0.0015258778 Angle between gradients (degrees)= 7.0978 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31340 NET REACTION COORDINATE UP TO THIS POINT = 5.65117 # 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 0.747874 -1.198483 -0.236534 2 1 0 1.223269 -2.105289 0.119664 3 1 0 0.769221 -1.214006 -1.319860 4 6 0 1.466784 0.017553 0.287601 5 6 0 1.472548 1.182737 -0.326189 6 1 0 1.931278 -0.080904 1.253284 7 1 0 1.941608 2.049128 0.102099 8 1 0 1.005352 1.320401 -1.281748 9 6 0 -0.748312 -1.198234 0.236510 10 1 0 -1.223985 -2.104866 -0.119740 11 1 0 -0.769698 -1.213799 1.319841 12 6 0 -1.466816 0.018064 -0.287580 13 6 0 -1.472080 1.183268 0.326197 14 1 0 -1.931427 -0.080251 -1.253217 15 1 0 -1.940866 2.049814 -0.102068 16 1 0 -1.004774 1.320797 1.281667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084055 0.000000 3 H 1.083647 1.752932 0.000000 4 C 1.506749 2.143352 2.141789 0.000000 5 C 2.490662 3.327467 2.688201 1.316975 0.000000 6 H 2.206578 2.425800 3.042263 1.076100 2.074115 7 H 3.476586 4.216100 3.747600 2.094557 1.074282 8 H 2.739259 3.707667 2.545668 2.091217 1.072528 9 C 1.569186 2.173369 2.173808 2.527330 3.304220 10 H 2.173339 2.458936 2.491343 3.451207 4.257023 11 H 2.173836 2.491405 3.055534 2.753833 3.671575 12 C 2.527339 3.451236 2.753808 2.989456 3.161932 13 C 3.304178 4.257013 3.671492 3.161851 3.016031 14 H 3.076156 3.992203 2.929734 3.732496 3.747208 15 H 4.218866 5.227408 4.413627 3.986729 3.528944 16 H 3.423957 4.248823 4.042305 2.965673 2.956584 6 7 8 9 10 6 H 0.000000 7 H 2.421233 0.000000 8 H 3.040950 1.822814 0.000000 9 C 3.076111 4.218898 3.424028 0.000000 10 H 3.992156 5.227415 4.248842 1.084049 0.000000 11 H 2.929702 4.413702 4.042429 1.083654 1.752933 12 C 3.732439 3.986782 2.965816 1.506751 2.143355 13 C 3.747061 3.528909 2.956680 2.490669 3.327497 14 H 4.604675 4.622936 3.253814 2.206566 2.425760 15 H 4.622817 3.887838 3.256361 3.476584 4.216112 16 H 3.253610 3.256227 3.257561 2.739278 3.707718 11 12 13 14 15 11 H 0.000000 12 C 2.141790 0.000000 13 C 2.688233 1.316985 0.000000 14 H 3.042232 1.076096 2.074133 0.000000 15 H 3.747616 2.094551 1.074278 2.421241 0.000000 16 H 2.545760 2.091204 1.072480 3.040931 1.822761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6926427 3.2737331 2.1916420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1866298559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684108257 A.U. after 10 cycles Convg = 0.4510D-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 -0.001887657 0.001314199 -0.000767569 2 1 0.000271743 -0.000126561 -0.000287558 3 1 -0.000062846 0.000249882 -0.000187322 4 6 0.002337459 0.000305731 -0.000604621 5 6 0.007037421 -0.001189556 0.000115781 6 1 0.000129007 -0.000187543 0.000000455 7 1 0.000562186 -0.000466488 -0.000058762 8 1 0.000792233 0.000101309 0.000043134 9 6 0.001889639 0.001311772 0.000775413 10 1 -0.000277124 -0.000128859 0.000287574 11 1 0.000066129 0.000248881 0.000182473 12 6 -0.002331023 0.000313146 0.000611482 13 6 -0.007056265 -0.001200516 -0.000153546 14 1 -0.000131274 -0.000184276 -0.000001906 15 1 -0.000563643 -0.000463551 0.000056378 16 1 -0.000775985 0.000102430 -0.000011406 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056265 RMS 0.001638014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746110 -1.198529 -0.236494 2 1 0 1.225412 -2.105102 0.118129 3 1 0 0.769140 -1.213326 -1.320180 4 6 0 1.467028 0.018011 0.287360 5 6 0 1.472502 1.182273 -0.325761 6 1 0 1.931193 -0.081017 1.253207 7 1 0 1.938469 2.048666 0.103873 8 1 0 1.006742 1.320761 -1.281246 9 6 0 -0.746547 -1.198285 0.236469 10 1 0 -1.226180 -2.104678 -0.118189 11 1 0 -0.769565 -1.213129 1.320146 12 6 0 -1.467062 0.018524 -0.287329 13 6 0 -1.472036 1.182799 0.325757 14 1 0 -1.931410 -0.080342 -1.253108 15 1 0 -1.937751 2.049354 -0.103833 16 1 0 -1.006022 1.321148 1.281181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085064 0.000000 3 H 1.084031 1.752765 0.000000 4 C 1.508018 2.143508 2.141828 0.000000 5 C 2.490749 3.326398 2.687468 1.315847 0.000000 6 H 2.207367 2.425582 3.042173 1.076158 2.073508 7 H 3.475895 4.214551 3.746445 2.092721 1.073475 8 H 2.739755 3.707102 2.545499 2.090346 1.071944 9 C 1.565797 2.173694 2.172715 2.526239 3.302626 10 H 2.173713 2.462956 2.494112 3.453064 4.257936 11 H 2.172697 2.494072 3.055968 2.754034 3.670671 12 C 2.526249 3.453057 2.754058 2.989842 3.161776 13 C 3.302578 4.257890 3.670612 3.161693 3.015755 14 H 3.074566 3.993178 2.929355 3.732573 3.747104 15 H 4.215383 5.226315 4.410424 3.983956 3.525749 16 H 3.423752 4.251021 4.042504 2.966787 2.957132 6 7 8 9 10 6 H 0.000000 7 H 2.420035 0.000000 8 H 3.040237 1.821131 0.000000 9 C 3.074466 4.215399 3.423897 0.000000 10 H 3.993112 5.226335 4.251149 1.085070 0.000000 11 H 2.929208 4.410451 4.042661 1.084023 1.752759 12 C 3.732466 3.983988 2.967052 1.508022 2.143506 13 C 3.746913 3.525692 2.957335 2.490756 3.326415 14 H 4.604489 4.620610 3.255245 2.207382 2.425556 15 H 4.620472 3.881781 3.253795 3.475907 4.214560 16 H 3.254855 3.253516 3.258412 2.739762 3.707154 11 12 13 14 15 11 H 0.000000 12 C 2.141833 0.000000 13 C 2.687517 1.315840 0.000000 14 H 3.042158 1.076161 2.073491 0.000000 15 H 3.746488 2.092723 1.073478 2.420016 0.000000 16 H 2.545583 2.090361 1.071981 3.040253 1.821171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6944139 3.2752255 2.1924957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2374881565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684111591 A.U. after 9 cycles Convg = 0.1717D-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 0.000253425 0.001100623 -0.001213268 2 1 -0.000318136 0.000300329 -0.000380778 3 1 -0.000268302 0.000255719 0.000009249 4 6 0.001805092 -0.001278484 -0.000004159 5 6 0.006962875 -0.000304245 -0.000275677 6 1 0.000073965 -0.000153502 -0.000013263 7 1 0.001030307 0.000009151 0.000105994 8 1 0.000498239 0.000066726 -0.000334253 9 6 -0.000254992 0.001100986 0.001204348 10 1 0.000322431 0.000303390 0.000381730 11 1 0.000266801 0.000256725 -0.000003486 12 6 -0.001810281 -0.001284896 -0.000002880 13 6 -0.006944139 -0.000288409 0.000304476 14 1 -0.000072672 -0.000156096 0.000015419 15 1 -0.001028634 0.000007192 -0.000103955 16 1 -0.000515977 0.000064792 0.000310503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962875 RMS 0.001556092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100154 Magnitude of corrector gradient = 0.0110160143 Magnitude of analytic gradient = 0.0107809194 Magnitude of difference = 0.0028566982 Angle between gradients (degrees)= 15.0112 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747389 -1.198318 -0.236835 2 1 0 1.223459 -2.105118 0.118418 3 1 0 0.768371 -1.213242 -1.320132 4 6 0 1.466759 0.017477 0.287435 5 6 0 1.472371 1.182595 -0.325901 6 1 0 1.930626 -0.080980 1.253369 7 1 0 1.940483 2.048875 0.103223 8 1 0 1.006237 1.320409 -1.281968 9 6 0 -0.747827 -1.198071 0.236810 10 1 0 -1.224184 -2.104695 -0.118488 11 1 0 -0.768835 -1.213033 1.320112 12 6 0 -1.466792 0.017988 -0.287414 13 6 0 -1.471901 1.183125 0.325908 14 1 0 -1.930785 -0.080326 -1.253299 15 1 0 -1.939733 2.049562 -0.103195 16 1 0 -1.005687 1.320796 1.281904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084035 0.000000 3 H 1.083602 1.752704 0.000000 4 C 1.506822 2.143168 2.141656 0.000000 5 C 2.490438 3.326925 2.687777 1.316705 0.000000 6 H 2.206627 2.425971 3.042328 1.076055 2.073815 7 H 3.476115 4.215449 3.747158 2.094021 1.074112 8 H 2.739214 3.707088 2.545079 2.091110 1.072539 9 C 1.568442 2.173182 2.173282 2.526759 3.303557 10 H 2.173160 2.459081 2.491768 3.451024 4.256842 11 H 2.173300 2.491810 3.055141 2.752900 3.670340 12 C 2.526768 3.451047 2.752887 2.989344 3.161719 13 C 3.303514 4.256825 3.670265 3.161636 3.015559 14 H 3.075015 3.991321 2.928038 3.731854 3.746532 15 H 4.217489 5.226496 4.411423 3.985744 3.527561 16 H 3.424293 4.249668 4.042180 2.966581 2.957179 6 7 8 9 10 6 H 0.000000 7 H 2.420581 0.000000 8 H 3.040776 1.822700 0.000000 9 C 3.074963 4.217524 3.424349 0.000000 10 H 3.991270 5.226510 4.249682 1.084029 0.000000 11 H 2.927983 4.411492 4.042280 1.083609 1.752704 12 C 3.731790 3.985802 2.966700 1.506825 2.143170 13 C 3.746376 3.527531 2.957242 2.490445 3.326953 14 H 4.603681 4.621727 3.254070 2.206619 2.425933 15 H 4.621596 3.885703 3.255750 3.476113 4.215459 16 H 3.253878 3.255657 3.259030 2.739234 3.707132 11 12 13 14 15 11 H 0.000000 12 C 2.141658 0.000000 13 C 2.687809 1.316714 0.000000 14 H 3.042301 1.076052 2.073832 0.000000 15 H 3.747177 2.094015 1.074108 2.420587 0.000000 16 H 2.545162 2.091097 1.072491 3.040757 1.822646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937404 3.2746684 2.1922930 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2155006121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684111460 A.U. after 8 cycles Convg = 0.7484D-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 -0.001516443 0.001315494 -0.000869924 2 1 0.000229635 -0.000170994 -0.000260246 3 1 -0.000070061 0.000247764 -0.000237061 4 6 0.002185473 0.000032065 -0.000462547 5 6 0.007055702 -0.000972172 -0.000080366 6 1 0.000139455 -0.000208535 0.000035072 7 1 0.000650057 -0.000348119 -0.000052016 8 1 0.000748602 0.000104819 0.000071016 9 6 0.001517517 0.001314249 0.000877203 10 1 -0.000233856 -0.000173472 0.000260057 11 1 0.000072368 0.000246909 0.000232768 12 6 -0.002179852 0.000039910 0.000469194 13 6 -0.007076418 -0.000984186 0.000044333 14 1 -0.000139989 -0.000205319 -0.000036613 15 1 -0.000651766 -0.000344968 0.000049563 16 1 -0.000730424 0.000106556 -0.000040433 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076418 RMS 0.001608700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070099 Magnitude of corrector gradient = 0.0107595405 Magnitude of analytic gradient = 0.0111454000 Magnitude of difference = 0.0023683955 Angle between gradients (degrees)= 12.2495 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746477 -1.198461 -0.236628 2 1 0 1.225302 -2.105072 0.117882 3 1 0 0.769056 -1.213185 -1.320306 4 6 0 1.466914 0.017867 0.287359 5 6 0 1.472465 1.182339 -0.325797 6 1 0 1.930750 -0.080913 1.253381 7 1 0 1.938604 2.048827 0.103792 8 1 0 1.006790 1.320430 -1.281655 9 6 0 -0.746916 -1.198217 0.236604 10 1 0 -1.226060 -2.104648 -0.117944 11 1 0 -0.769494 -1.212986 1.320276 12 6 0 -1.466946 0.018380 -0.287330 13 6 0 -1.472002 1.182866 0.325794 14 1 0 -1.930936 -0.080238 -1.253295 15 1 0 -1.937879 2.049516 -0.103757 16 1 0 -1.006097 1.320815 1.281602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084847 0.000000 3 H 1.084012 1.752714 0.000000 4 C 1.507662 2.143354 2.141747 0.000000 5 C 2.490626 3.326411 2.687446 1.316050 0.000000 6 H 2.207157 2.425744 3.042274 1.076150 2.073556 7 H 3.475907 4.214721 3.746547 2.093080 1.073607 8 H 2.739463 3.706820 2.545037 2.090500 1.072188 9 C 1.566580 2.173966 2.173100 2.526358 3.302877 10 H 2.173974 2.462680 2.494167 3.452745 4.257878 11 H 2.173093 2.494150 3.056110 2.753805 3.670630 12 C 2.526364 3.452745 2.753815 2.989617 3.161712 13 C 3.302830 4.257841 3.670565 3.161634 3.015702 14 H 3.074504 3.992733 2.928825 3.732108 3.746665 15 H 4.215778 5.226418 4.410523 3.984117 3.525868 16 H 3.423929 4.250893 4.042555 2.966813 2.957394 6 7 8 9 10 6 H 0.000000 7 H 2.420208 0.000000 8 H 3.040373 1.821621 0.000000 9 C 3.074427 4.215798 3.424058 0.000000 10 H 3.992679 5.226434 4.251000 1.084850 0.000000 11 H 2.928717 4.410561 4.042700 1.084008 1.752710 12 C 3.732022 3.984152 2.967051 1.507666 2.143353 13 C 3.746501 3.525820 2.957571 2.490634 3.326430 14 H 4.603916 4.620383 3.254675 2.207165 2.425718 15 H 4.620264 3.882035 3.254242 3.475918 4.214732 16 H 3.254337 3.253998 3.259141 2.739474 3.706873 11 12 13 14 15 11 H 0.000000 12 C 2.141751 0.000000 13 C 2.687492 1.316045 0.000000 14 H 3.042258 1.076150 2.073541 0.000000 15 H 3.746587 2.093082 1.073610 2.420194 0.000000 16 H 2.545117 2.090518 1.072225 3.040391 1.821659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942694 3.2751148 2.1925099 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2314962114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684112689 A.U. after 8 cycles Convg = 0.7252D-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 -0.000197652 0.001103540 -0.001195082 2 1 -0.000231774 0.000196593 -0.000335001 3 1 -0.000245829 0.000259946 0.000004835 4 6 0.001911466 -0.000921658 -0.000064278 5 6 0.006930404 -0.000482109 -0.000316843 6 1 0.000084792 -0.000172984 -0.000010338 7 1 0.000952505 -0.000072341 0.000068844 8 1 0.000591084 0.000086089 -0.000170862 9 6 0.000197330 0.001104086 0.001190735 10 1 0.000233812 0.000198262 0.000335534 11 1 0.000245328 0.000260540 -0.000001961 12 6 -0.001913782 -0.000925774 0.000059335 13 6 -0.006913297 -0.000469427 0.000344275 14 1 -0.000085301 -0.000174927 0.000010811 15 1 -0.000951019 -0.000073684 -0.000067268 16 1 -0.000608067 0.000083847 0.000147264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930404 RMS 0.001542764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039174 Magnitude of corrector gradient = 0.0109364436 Magnitude of analytic gradient = 0.0106885797 Magnitude of difference = 0.0017130782 Angle between gradients (degrees)= 8.9919 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31338 NET REACTION COORDINATE UP TO THIS POINT = 5.96456 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745957 -1.193400 -0.241231 2 1 0 1.220558 -2.104264 0.105443 3 1 0 0.760598 -1.201390 -1.324788 4 6 0 1.474630 0.015182 0.286695 5 6 0 1.499727 1.180148 -0.327112 6 1 0 1.935438 -0.090273 1.253452 7 1 0 1.982134 2.038934 0.102059 8 1 0 1.037198 1.324642 -1.283985 9 6 0 -0.746396 -1.193142 0.241213 10 1 0 -1.221266 -2.103842 -0.105504 11 1 0 -0.761084 -1.201155 1.324778 12 6 0 -1.474643 0.015700 -0.286700 13 6 0 -1.499271 1.180689 0.327139 14 1 0 -1.935480 -0.089619 -1.253453 15 1 0 -1.981332 2.039639 -0.102060 16 1 0 -1.036875 1.325029 1.283977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084021 0.000000 3 H 1.083685 1.752799 0.000000 4 C 1.506765 2.142301 2.141673 0.000000 5 C 2.491841 3.324514 2.685775 1.317017 0.000000 6 H 2.205864 2.425931 3.043379 1.076143 2.074126 7 H 3.477638 4.212612 3.745363 2.094570 1.074439 8 H 2.740929 3.704257 2.541458 2.091188 1.072575 9 C 1.568397 2.171977 2.173351 2.528848 3.316710 10 H 2.171932 2.450919 2.495767 3.451367 4.270538 11 H 2.173388 2.495854 3.055440 2.748728 3.675678 12 C 2.528844 3.451395 2.748679 3.004495 3.194440 13 C 3.316684 4.270543 3.675619 3.194390 3.069533 14 H 3.071324 3.983211 2.917184 3.743246 3.777706 15 H 4.232023 5.240906 4.417863 4.024082 3.592652 16 H 3.441981 4.271416 4.052080 3.002986 3.008480 6 7 8 9 10 6 H 0.000000 7 H 2.421035 0.000000 8 H 3.040955 1.823249 0.000000 9 C 3.071349 4.232087 3.441900 0.000000 10 H 3.983215 5.240939 4.271296 1.084015 0.000000 11 H 2.917255 4.417970 4.052050 1.083694 1.752803 12 C 3.743254 4.024167 3.002874 1.506763 2.142309 13 C 3.777649 3.592690 3.008342 2.491843 3.324547 14 H 4.611788 4.660027 3.292094 2.205836 2.425898 15 H 4.659939 3.968719 3.319592 3.477612 4.212618 16 H 3.292212 3.319790 3.300941 2.740971 3.704296 11 12 13 14 15 11 H 0.000000 12 C 2.141673 0.000000 13 C 2.685774 1.317044 0.000000 14 H 3.043353 1.076139 2.074183 0.000000 15 H 3.745346 2.094554 1.074425 2.421064 0.000000 16 H 2.541521 2.091174 1.072466 3.040933 1.823120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7147966 3.2122230 2.1697686 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7139811031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685133375 A.U. after 10 cycles Convg = 0.5115D-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 -0.002144848 0.001197526 -0.000758445 2 1 0.000365203 -0.000189694 -0.000275609 3 1 -0.000029080 0.000239019 -0.000185182 4 6 0.002033289 0.000535974 -0.000652103 5 6 0.006456969 -0.001195108 0.000373055 6 1 0.000100707 -0.000157082 0.000009492 7 1 0.000294024 -0.000531964 -0.000060114 8 1 0.000625310 0.000104245 -0.000030703 9 6 0.002146143 0.001190051 0.000770090 10 1 -0.000372600 -0.000192340 0.000276098 11 1 0.000033152 0.000237501 0.000178534 12 6 -0.002020496 0.000559472 0.000675939 13 6 -0.006506896 -0.001233974 -0.000461818 14 1 -0.000100819 -0.000147640 -0.000012052 15 1 -0.000300801 -0.000522679 0.000054197 16 1 -0.000579257 0.000106694 0.000098620 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506896 RMS 0.001530963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743811 -1.193615 -0.241144 2 1 0 1.223439 -2.104100 0.103668 3 1 0 0.760748 -1.200717 -1.325105 4 6 0 1.474790 0.015814 0.286458 5 6 0 1.499898 1.179650 -0.326705 6 1 0 1.935447 -0.090264 1.253318 7 1 0 1.977703 2.038616 0.104225 8 1 0 1.037618 1.325175 -1.283271 9 6 0 -0.744250 -1.193371 0.241122 10 1 0 -1.224220 -2.103675 -0.103718 11 1 0 -0.761166 -1.200514 1.325072 12 6 0 -1.474813 0.016336 -0.286431 13 6 0 -1.499448 1.180178 0.326697 14 1 0 -1.935605 -0.089554 -1.253251 15 1 0 -1.976984 2.039327 -0.104197 16 1 0 -1.036910 1.325545 1.283267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085321 0.000000 3 H 1.084116 1.752591 0.000000 4 C 1.508447 2.142575 2.141714 0.000000 5 C 2.492263 3.323352 2.685013 1.315718 0.000000 6 H 2.206988 2.425734 3.043237 1.076233 2.073369 7 H 3.476936 4.210821 3.743961 2.092333 1.073229 8 H 2.741651 3.703789 2.541365 2.090357 1.072333 9 C 1.564259 2.172584 2.172128 2.527513 3.315095 10 H 2.172612 2.456429 2.499443 3.453857 4.272092 11 H 2.172104 2.499390 3.056085 2.749123 3.675045 12 C 2.527514 3.453837 2.749144 3.004724 3.194343 13 C 3.315049 4.272042 3.674996 3.194285 3.069692 14 H 3.069623 3.984869 2.917218 3.743341 3.777836 15 H 4.227694 5.239647 4.414031 4.020194 3.588490 16 H 3.441070 4.273535 4.051811 3.002942 3.008103 6 7 8 9 10 6 H 0.000000 7 H 2.419573 0.000000 8 H 3.040370 1.821512 0.000000 9 C 3.069554 4.227707 3.441206 0.000000 10 H 3.984830 5.239669 4.273672 1.085330 0.000000 11 H 2.917110 4.414050 4.051935 1.084105 1.752586 12 C 3.743270 4.020211 3.003175 1.508451 2.142575 13 C 3.777719 3.588452 3.008276 2.492264 3.323357 14 H 4.611717 4.656804 3.292782 2.207009 2.425733 15 H 4.656729 3.960175 3.314823 3.476954 4.210834 16 H 3.292464 3.314588 3.300118 2.741652 3.703831 11 12 13 14 15 11 H 0.000000 12 C 2.141718 0.000000 13 C 2.685053 1.315698 0.000000 14 H 3.043236 1.076236 2.073328 0.000000 15 H 3.744007 2.092337 1.073241 2.419540 0.000000 16 H 2.541409 2.090392 1.072427 3.040408 1.821614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7161993 3.2139651 2.1706346 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7665086145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685137640 A.U. after 9 cycles Convg = 0.2841D-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 0.000520850 0.000973648 -0.001241319 2 1 -0.000389940 0.000370857 -0.000387299 3 1 -0.000299764 0.000243209 0.000034208 4 6 0.001470891 -0.001355893 0.000015684 5 6 0.005910356 -0.000282692 -0.000366420 6 1 0.000020688 -0.000128237 -0.000012210 7 1 0.001002706 0.000143712 0.000173623 8 1 0.000512793 0.000030664 -0.000221729 9 6 -0.000523115 0.000975874 0.001229191 10 1 0.000395880 0.000375234 0.000388209 11 1 0.000297478 0.000244474 -0.000026294 12 6 -0.001477028 -0.001374632 -0.000033090 13 6 -0.005874064 -0.000245196 0.000439322 14 1 -0.000020158 -0.000134102 0.000014208 15 1 -0.000997560 0.000136950 -0.000167859 16 1 -0.000550012 0.000026131 0.000161775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005910356 RMS 0.001349684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000150346 Magnitude of corrector gradient = 0.0098768351 Magnitude of analytic gradient = 0.0093508867 Magnitude of difference = 0.0034067656 Angle between gradients (degrees)= 20.1714 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745463 -1.193288 -0.241527 2 1 0 1.220797 -2.104087 0.104193 3 1 0 0.759668 -1.200654 -1.325010 4 6 0 1.474477 0.015140 0.286527 5 6 0 1.499560 1.180015 -0.326848 6 1 0 1.934705 -0.090263 1.253512 7 1 0 1.980932 2.038730 0.103259 8 1 0 1.037877 1.324688 -1.284119 9 6 0 -0.745901 -1.193036 0.241505 10 1 0 -1.221515 -2.103664 -0.104256 11 1 0 -0.760138 -1.200429 1.324997 12 6 0 -1.474494 0.015656 -0.286525 13 6 0 -1.499104 1.180555 0.326869 14 1 0 -1.934777 -0.089600 -1.253497 15 1 0 -1.980143 2.039439 -0.103248 16 1 0 -1.037503 1.325057 1.284108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083983 0.000000 3 H 1.083602 1.752556 0.000000 4 C 1.506851 2.142130 2.141532 0.000000 5 C 2.491688 3.323978 2.685397 1.316735 0.000000 6 H 2.205924 2.426125 3.043429 1.076095 2.073764 7 H 3.477241 4.211975 3.745003 2.094039 1.074292 8 H 2.740932 3.703696 2.540950 2.091044 1.072590 9 C 1.567637 2.171812 2.172732 2.528200 3.316096 10 H 2.171780 2.451191 2.496148 3.451147 4.270403 11 H 2.172759 2.496210 3.054889 2.747641 3.674417 12 C 2.528197 3.451168 2.747607 3.004133 3.194112 13 C 3.316065 4.270400 3.674359 3.194058 3.069093 14 H 3.070163 3.982352 2.915406 3.742413 3.776940 15 H 4.230671 5.240024 4.415594 4.022948 3.591231 16 H 3.442179 4.272136 4.051733 3.003514 3.008805 6 7 8 9 10 6 H 0.000000 7 H 2.420296 0.000000 8 H 3.040717 1.823192 0.000000 9 C 3.070166 4.230726 3.442140 0.000000 10 H 3.982341 5.240053 4.272063 1.083975 0.000000 11 H 2.915435 4.415683 4.051735 1.083611 1.752559 12 C 3.742402 4.023025 3.003459 1.506851 2.142134 13 C 3.776863 3.591256 3.008709 2.491694 3.324006 14 H 4.610639 4.658686 3.292084 2.205908 2.426098 15 H 4.658591 3.966455 3.318700 3.477227 4.211985 16 H 3.292126 3.318838 3.301968 2.740958 3.703720 11 12 13 14 15 11 H 0.000000 12 C 2.141534 0.000000 13 C 2.685407 1.316756 0.000000 14 H 3.043411 1.076093 2.073804 0.000000 15 H 3.745002 2.094031 1.074282 2.420318 0.000000 16 H 2.541001 2.091023 1.072502 3.040690 1.823092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157360 3.2133575 2.1704660 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7448685458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685136524 A.U. after 8 cycles Convg = 0.9382D-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 -0.001788483 0.001227166 -0.000847790 2 1 0.000328323 -0.000242886 -0.000244020 3 1 -0.000025119 0.000235484 -0.000262131 4 6 0.001922072 0.000242970 -0.000508488 5 6 0.006433966 -0.000956704 0.000184955 6 1 0.000108748 -0.000185696 0.000049967 7 1 0.000383812 -0.000431077 -0.000068336 8 1 0.000603364 0.000112154 -0.000008514 9 6 0.001789648 0.001224618 0.000858335 10 1 -0.000334378 -0.000246613 0.000243775 11 1 0.000028055 0.000234241 0.000256020 12 6 -0.001913692 0.000262501 0.000524220 13 6 -0.006473518 -0.000988362 -0.000253314 14 1 -0.000107770 -0.000179259 -0.000051520 15 1 -0.000388798 -0.000424559 0.000063589 16 1 -0.000566230 0.000116021 0.000063252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473518 RMS 0.001488575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000122392 Magnitude of corrector gradient = 0.0094745124 Magnitude of analytic gradient = 0.0103131475 Magnitude of difference = 0.0030534141 Angle between gradients (degrees)= 17.0810 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744192 -1.193549 -0.241279 2 1 0 1.223339 -2.104064 0.103406 3 1 0 0.760684 -1.200551 -1.325241 4 6 0 1.474654 0.015676 0.286457 5 6 0 1.499822 1.179710 -0.326746 6 1 0 1.934950 -0.090154 1.253505 7 1 0 1.977909 2.038766 0.104106 8 1 0 1.037728 1.324833 -1.283659 9 6 0 -0.744631 -1.193303 0.241257 10 1 0 -1.224104 -2.103640 -0.103459 11 1 0 -0.761118 -1.200343 1.325214 12 6 0 -1.474673 0.016198 -0.286436 13 6 0 -1.499375 1.180240 0.326745 14 1 0 -1.935069 -0.089450 -1.253457 15 1 0 -1.977175 2.039476 -0.104082 16 1 0 -1.037078 1.325206 1.283659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085093 0.000000 3 H 1.084110 1.752546 0.000000 4 C 1.508081 2.142421 2.141620 0.000000 5 C 2.492116 3.323348 2.684951 1.315912 0.000000 6 H 2.206754 2.425892 3.043323 1.076222 2.073423 7 H 3.476954 4.210988 3.744042 2.092704 1.073396 8 H 2.741344 3.703476 2.540875 2.090468 1.072509 9 C 1.565067 2.172877 2.172543 2.527627 3.315326 10 H 2.172889 2.456170 2.499541 3.453524 4.272004 11 H 2.172534 2.499519 3.056271 2.748890 3.674979 12 C 2.527625 3.453514 2.748894 3.004453 3.194215 13 C 3.315285 4.271967 3.674927 3.194163 3.069566 14 H 3.069524 3.984380 2.916639 3.742806 3.777305 15 H 4.228134 5.239777 4.414168 4.020374 3.588633 16 H 3.441291 4.273450 4.051883 3.003011 3.008393 6 7 8 9 10 6 H 0.000000 7 H 2.419765 0.000000 8 H 3.040460 1.821959 0.000000 9 C 3.069484 4.228156 3.441392 0.000000 10 H 3.984357 5.239799 4.273544 1.085098 0.000000 11 H 2.916580 4.414204 4.051984 1.084105 1.752543 12 C 3.742761 4.020402 3.003188 1.508083 2.142423 13 C 3.777218 3.588613 3.008521 2.492118 3.323359 14 H 4.611063 4.656574 3.292207 2.206763 2.425887 15 H 4.656511 3.960560 3.315382 3.476965 4.211001 16 H 3.291975 3.315216 3.300900 2.741352 3.703519 11 12 13 14 15 11 H 0.000000 12 C 2.141623 0.000000 13 C 2.684983 1.315901 0.000000 14 H 3.043318 1.076223 2.073398 0.000000 15 H 3.744076 2.092706 1.073402 2.419745 0.000000 16 H 2.540920 2.090500 1.072575 3.040493 1.822029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160730 3.2139286 2.1706865 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7617337027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685138849 A.U. after 8 cycles Convg = 0.8689D-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 0.000049946 0.000982184 -0.001230082 2 1 -0.000300261 0.000261497 -0.000339781 3 1 -0.000279336 0.000244914 0.000038729 4 6 0.001579229 -0.001008328 -0.000036729 5 6 0.005928220 -0.000437770 -0.000362655 6 1 0.000034761 -0.000145186 -0.000008957 7 1 0.000905997 0.000045892 0.000131427 8 1 0.000578335 0.000053485 -0.000101840 9 6 -0.000050631 0.000983258 0.001224070 10 1 0.000303059 0.000264076 0.000340311 11 1 0.000278466 0.000245627 -0.000034719 12 6 -0.001581347 -0.001018636 0.000027311 13 6 -0.005902377 -0.000414023 0.000412294 14 1 -0.000035883 -0.000148576 0.000009412 15 1 -0.000903105 0.000042244 -0.000127774 16 1 -0.000605072 0.000049342 0.000058983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928220 RMS 0.001337869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074126 Magnitude of corrector gradient = 0.0097758527 Magnitude of analytic gradient = 0.0092690296 Magnitude of difference = 0.0022962243 Angle between gradients (degrees)= 13.5115 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745110 -1.193340 -0.241436 2 1 0 1.221189 -2.104020 0.104085 3 1 0 0.759726 -1.200676 -1.325000 4 6 0 1.474490 0.015260 0.286512 5 6 0 1.499589 1.179934 -0.326830 6 1 0 1.934535 -0.090140 1.253621 7 1 0 1.979997 2.038839 0.103537 8 1 0 1.038102 1.324626 -1.284144 9 6 0 -0.745548 -1.193090 0.241414 10 1 0 -1.221924 -2.103597 -0.104143 11 1 0 -0.760181 -1.200456 1.324981 12 6 0 -1.474508 0.015778 -0.286505 13 6 0 -1.499133 1.180471 0.326846 14 1 0 -1.934627 -0.089466 -1.253596 15 1 0 -1.979219 2.039549 -0.103524 16 1 0 -1.037675 1.324994 1.284133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084147 0.000000 3 H 1.083687 1.752502 0.000000 4 C 1.507129 2.142146 2.141579 0.000000 5 C 2.491779 3.323786 2.685339 1.316543 0.000000 6 H 2.206123 2.426110 3.043477 1.076127 2.073666 7 H 3.477203 4.211778 3.744895 2.093775 1.074117 8 H 2.741029 3.703555 2.540928 2.090894 1.072547 9 C 1.566910 2.171799 2.172455 2.527986 3.315839 10 H 2.171783 2.451971 2.496537 3.451495 4.270574 11 H 2.172468 2.496566 3.054917 2.747751 3.674411 12 C 2.527984 3.451505 2.747732 3.004153 3.194079 13 C 3.315804 4.270557 3.674357 3.194022 3.069141 14 H 3.069853 3.982574 2.915377 3.742322 3.776786 15 H 4.229960 5.239740 4.415074 4.022186 3.590392 16 H 3.442048 4.272367 4.051819 3.003602 3.008980 6 7 8 9 10 6 H 0.000000 7 H 2.420189 0.000000 8 H 3.040627 1.822889 0.000000 9 C 3.069839 4.230009 3.442039 0.000000 10 H 3.982558 5.239772 4.272334 1.084143 0.000000 11 H 2.915371 4.415148 4.051839 1.083691 1.752503 12 C 3.742296 4.022252 3.003594 1.507130 2.142149 13 C 3.776697 3.590406 3.008926 2.491783 3.323808 14 H 4.610483 4.657872 3.292068 2.206116 2.426089 15 H 4.657777 3.964627 3.318013 3.477194 4.211787 16 H 3.292047 3.318092 3.302257 2.741049 3.703578 11 12 13 14 15 11 H 0.000000 12 C 2.141582 0.000000 13 C 2.685356 1.316554 0.000000 14 H 3.043465 1.076128 2.073690 0.000000 15 H 3.744905 2.093768 1.074111 2.420198 0.000000 16 H 2.540978 2.090878 1.072487 3.040607 1.822824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158313 3.2136894 2.1706249 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7532709007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685138173 A.U. after 8 cycles Convg = 0.8112D-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 -0.001346471 0.001217031 -0.000964964 2 1 0.000223314 -0.000178912 -0.000254510 3 1 -0.000059822 0.000239660 -0.000217743 4 6 0.001827012 -0.000034268 -0.000388030 5 6 0.006344340 -0.000819611 0.000072610 6 1 0.000091368 -0.000181264 0.000034378 7 1 0.000500733 -0.000344558 -0.000030851 8 1 0.000579022 0.000101878 -0.000043393 9 6 0.001346236 0.001214749 0.000969480 10 1 -0.000226045 -0.000180285 0.000254788 11 1 0.000061224 0.000239139 0.000215324 12 6 -0.001821894 -0.000023813 0.000396032 13 6 -0.006372208 -0.000836481 -0.000116688 14 1 -0.000089552 -0.000177166 -0.000034502 15 1 -0.000503683 -0.000340875 0.000028219 16 1 -0.000553572 0.000104775 0.000079849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006372208 RMS 0.001441006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049215 Magnitude of corrector gradient = 0.0094283581 Magnitude of analytic gradient = 0.0099835826 Magnitude of difference = 0.0018584121 Angle between gradients (degrees)= 10.4884 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744427 -1.193512 -0.241326 2 1 0 1.222980 -2.104046 0.103547 3 1 0 0.760578 -1.200624 -1.325215 4 6 0 1.474600 0.015595 0.286466 5 6 0 1.499780 1.179754 -0.326785 6 1 0 1.934739 -0.090054 1.253593 7 1 0 1.978097 2.038886 0.104024 8 1 0 1.037735 1.324684 -1.283858 9 6 0 -0.744866 -1.193264 0.241305 10 1 0 -1.223733 -2.103622 -0.103603 11 1 0 -0.761021 -1.200412 1.325192 12 6 0 -1.474619 0.016115 -0.286449 13 6 0 -1.499332 1.180286 0.326789 14 1 0 -1.934847 -0.089356 -1.253552 15 1 0 -1.977353 2.039596 -0.104002 16 1 0 -1.037128 1.325058 1.283856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084907 0.000000 3 H 1.084033 1.752526 0.000000 4 C 1.507864 2.142347 2.141619 0.000000 5 C 2.492037 3.323424 2.685048 1.316046 0.000000 6 H 2.206637 2.425979 3.043399 1.076208 2.073450 7 H 3.477010 4.211186 3.744263 2.092965 1.073542 8 H 2.741206 3.703431 2.540809 2.090570 1.072603 9 C 1.565544 2.172767 2.172648 2.527728 3.315475 10 H 2.172768 2.455466 2.499046 3.453148 4.271755 11 H 2.172648 2.499045 3.056128 2.748749 3.674975 12 C 2.527726 3.453146 2.748744 3.004350 3.194171 13 C 3.315437 4.271727 3.674921 3.194120 3.069500 14 H 3.069571 3.984038 2.916396 3.742592 3.777062 15 H 4.228467 5.239750 4.414369 4.020575 3.588790 16 H 3.441412 4.273169 4.051922 3.003041 3.008518 6 7 8 9 10 6 H 0.000000 7 H 2.419870 0.000000 8 H 3.040519 1.822246 0.000000 9 C 3.069541 4.228495 3.441490 0.000000 10 H 3.984015 5.239770 4.273233 1.084908 0.000000 11 H 2.916358 4.414416 4.052009 1.084031 1.752525 12 C 3.742555 4.020611 3.003182 1.507866 2.142349 13 C 3.776979 3.588778 3.008611 2.492041 3.323438 14 H 4.610799 4.656560 3.291910 2.206641 2.425970 15 H 4.656494 3.960916 3.315707 3.477017 4.211199 16 H 3.291724 3.315590 3.301244 2.741218 3.703472 11 12 13 14 15 11 H 0.000000 12 C 2.141622 0.000000 13 C 2.685077 1.316041 0.000000 14 H 3.043391 1.076207 2.073437 0.000000 15 H 3.744291 2.092966 1.073545 2.419857 0.000000 16 H 2.540855 2.090595 1.072646 3.040543 1.822290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7159369 3.2138879 2.1706843 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7585930276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685138846 A.U. after 8 cycles Convg = 0.6601D-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 -0.000263072 0.001014953 -0.001161675 2 1 -0.000201836 0.000174339 -0.000320523 3 1 -0.000242725 0.000248604 -0.000006089 4 6 0.001643507 -0.000785857 -0.000099925 5 6 0.005954799 -0.000518450 -0.000326661 6 1 0.000044586 -0.000159788 -0.000003146 7 1 0.000832211 -0.000039237 0.000092957 8 1 0.000616230 0.000063217 -0.000037259 9 6 0.000263424 0.001015849 0.001159964 10 1 0.000202203 0.000175118 0.000320724 11 1 0.000242768 0.000248804 0.000007352 12 6 -0.001643661 -0.000789997 0.000095315 13 6 -0.005938738 -0.000505065 0.000357298 14 1 -0.000045779 -0.000161614 0.000002904 15 1 -0.000830727 -0.000041101 -0.000090750 16 1 -0.000633192 0.000060226 0.000009515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954799 RMS 0.001337628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028837 Magnitude of corrector gradient = 0.0096456068 Magnitude of analytic gradient = 0.0092673561 Magnitude of difference = 0.0013892418 Angle between gradients (degrees)= 8.1076 Pt 20 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31246 NET REACTION COORDINATE UP TO THIS POINT = 6.27702 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31428 3 -0.00465 0.62843 4 -0.00964 0.94259 5 -0.01551 1.25675 6 -0.02166 1.57090 7 -0.02767 1.88503 8 -0.03324 2.19910 9 -0.03822 2.51308 10 -0.04255 2.82691 11 -0.04629 3.14069 12 -0.04954 3.45458 13 -0.05239 3.76862 14 -0.05490 4.08277 15 -0.05712 4.39697 16 -0.05907 4.71116 17 -0.06079 5.02487 18 -0.06229 5.33777 19 -0.06362 5.65117 20 -0.06479 5.96456 21 -0.06582 6.27702 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 37 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 0.744427 -1.193512 -0.241326 2 1 0 1.222980 -2.104046 0.103547 3 1 0 0.760578 -1.200624 -1.325215 4 6 0 1.474600 0.015595 0.286466 5 6 0 1.499780 1.179754 -0.326785 6 1 0 1.934739 -0.090054 1.253593 7 1 0 1.978097 2.038886 0.104024 8 1 0 1.037735 1.324684 -1.283858 9 6 0 -0.744866 -1.193264 0.241305 10 1 0 -1.223733 -2.103622 -0.103603 11 1 0 -0.761021 -1.200412 1.325192 12 6 0 -1.474619 0.016115 -0.286449 13 6 0 -1.499332 1.180286 0.326789 14 1 0 -1.934847 -0.089356 -1.253552 15 1 0 -1.977353 2.039596 -0.104002 16 1 0 -1.037128 1.325058 1.283856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084907 0.000000 3 H 1.084033 1.752526 0.000000 4 C 1.507864 2.142347 2.141619 0.000000 5 C 2.492037 3.323424 2.685048 1.316046 0.000000 6 H 2.206637 2.425979 3.043399 1.076208 2.073450 7 H 3.477010 4.211186 3.744263 2.092965 1.073542 8 H 2.741206 3.703431 2.540809 2.090570 1.072603 9 C 1.565544 2.172767 2.172648 2.527728 3.315475 10 H 2.172768 2.455466 2.499046 3.453148 4.271755 11 H 2.172648 2.499045 3.056128 2.748749 3.674975 12 C 2.527726 3.453146 2.748744 3.004350 3.194171 13 C 3.315437 4.271727 3.674921 3.194120 3.069500 14 H 3.069571 3.984038 2.916396 3.742592 3.777062 15 H 4.228467 5.239750 4.414369 4.020575 3.588790 16 H 3.441412 4.273169 4.051922 3.003041 3.008518 6 7 8 9 10 6 H 0.000000 7 H 2.419870 0.000000 8 H 3.040519 1.822246 0.000000 9 C 3.069541 4.228495 3.441490 0.000000 10 H 3.984015 5.239770 4.273233 1.084908 0.000000 11 H 2.916358 4.414416 4.052009 1.084031 1.752525 12 C 3.742555 4.020611 3.003182 1.507866 2.142349 13 C 3.776979 3.588778 3.008611 2.492041 3.323438 14 H 4.610799 4.656560 3.291910 2.206641 2.425970 15 H 4.656494 3.960916 3.315707 3.477017 4.211199 16 H 3.291724 3.315590 3.301244 2.741218 3.703472 11 12 13 14 15 11 H 0.000000 12 C 2.141622 0.000000 13 C 2.685077 1.316041 0.000000 14 H 3.043391 1.076207 2.073437 0.000000 15 H 3.744291 2.092966 1.073545 2.419857 0.000000 16 H 2.540855 2.090595 1.072646 3.040543 1.822290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7159369 3.2138879 2.1706843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16658 -11.16648 -11.16360 -11.16347 -11.15239 Alpha occ. eigenvalues -- -11.15203 -1.09904 -1.04033 -0.97374 -0.86485 Alpha occ. eigenvalues -- -0.75561 -0.74744 -0.65522 -0.63529 -0.60009 Alpha occ. eigenvalues -- -0.57601 -0.55468 -0.51697 -0.51223 -0.46624 Alpha occ. eigenvalues -- -0.46353 -0.36238 -0.34423 Alpha virt. eigenvalues -- 0.18635 0.19372 0.29135 0.29333 0.31314 Alpha virt. eigenvalues -- 0.33013 0.33153 0.36228 0.36449 0.37630 Alpha virt. eigenvalues -- 0.38542 0.38948 0.44619 0.50456 0.52824 Alpha virt. eigenvalues -- 0.58827 0.59974 0.86479 0.87316 0.92761 Alpha virt. eigenvalues -- 0.93076 0.96623 1.02739 1.04667 1.04735 Alpha virt. eigenvalues -- 1.07430 1.08831 1.11860 1.13549 1.18287 Alpha virt. eigenvalues -- 1.20025 1.23253 1.29828 1.31522 1.34628 Alpha virt. eigenvalues -- 1.35016 1.37462 1.39553 1.40885 1.45254 Alpha virt. eigenvalues -- 1.45390 1.53523 1.56980 1.62152 1.68849 Alpha virt. eigenvalues -- 1.76019 1.82380 1.97723 2.14555 2.35391 Alpha virt. eigenvalues -- 2.53179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449129 0.387728 0.391679 0.281338 -0.088240 -0.038233 2 H 0.387728 0.501477 -0.023627 -0.043152 0.002663 -0.001963 3 H 0.391679 -0.023627 0.496850 -0.047839 0.000432 0.002087 4 C 0.281338 -0.043152 -0.047839 5.301724 0.538301 0.402356 5 C -0.088240 0.002663 0.000432 0.538301 5.195416 -0.042355 6 H -0.038233 -0.001963 0.002087 0.402356 -0.042355 0.459839 7 H 0.002583 -0.000054 0.000023 -0.050895 0.395509 -0.002194 8 H -0.002155 0.000036 0.001822 -0.053557 0.399950 0.002285 9 C 0.242278 -0.040747 -0.042363 -0.093733 -0.000473 0.001115 10 H -0.040746 -0.001218 -0.001242 0.003857 -0.000046 -0.000042 11 H -0.042363 -0.001242 0.002861 -0.001545 0.000323 0.000724 12 C -0.093733 0.003857 -0.001545 -0.010048 -0.004131 0.000082 13 C -0.000473 -0.000046 0.000323 -0.004133 -0.006203 -0.000020 14 H 0.001115 -0.000042 0.000724 0.000082 -0.000020 0.000003 15 H -0.000058 0.000001 0.000000 0.000059 0.000350 0.000000 16 H -0.000032 -0.000001 0.000024 0.000887 0.000681 0.000083 7 8 9 10 11 12 1 C 0.002583 -0.002155 0.242278 -0.040746 -0.042363 -0.093733 2 H -0.000054 0.000036 -0.040747 -0.001218 -0.001242 0.003857 3 H 0.000023 0.001822 -0.042363 -0.001242 0.002861 -0.001545 4 C -0.050895 -0.053557 -0.093733 0.003857 -0.001545 -0.010048 5 C 0.395509 0.399950 -0.000473 -0.000046 0.000323 -0.004131 6 H -0.002194 0.002285 0.001115 -0.000042 0.000724 0.000082 7 H 0.471639 -0.021942 -0.000058 0.000001 0.000000 0.000059 8 H -0.021942 0.463431 -0.000032 -0.000001 0.000024 0.000887 9 C -0.000058 -0.000032 5.449128 0.387729 0.391679 0.281338 10 H 0.000001 -0.000001 0.387729 0.501475 -0.023627 -0.043151 11 H 0.000000 0.000024 0.391679 -0.023627 0.496849 -0.047839 12 C 0.000059 0.000887 0.281338 -0.043151 -0.047839 5.301730 13 C 0.000350 0.000681 -0.088239 0.002663 0.000432 0.538294 14 H 0.000000 0.000083 -0.038232 -0.001963 0.002086 0.402357 15 H -0.000005 0.000042 0.002583 -0.000054 0.000023 -0.050896 16 H 0.000042 0.000061 -0.002155 0.000036 0.001822 -0.053558 13 14 15 16 1 C -0.000473 0.001115 -0.000058 -0.000032 2 H -0.000046 -0.000042 0.000001 -0.000001 3 H 0.000323 0.000724 0.000000 0.000024 4 C -0.004133 0.000082 0.000059 0.000887 5 C -0.006203 -0.000020 0.000350 0.000681 6 H -0.000020 0.000003 0.000000 0.000083 7 H 0.000350 0.000000 -0.000005 0.000042 8 H 0.000681 0.000083 0.000042 0.000061 9 C -0.088239 -0.038232 0.002583 -0.002155 10 H 0.002663 -0.001963 -0.000054 0.000036 11 H 0.000432 0.002086 0.000023 0.001822 12 C 0.538294 0.402357 -0.050896 -0.053558 13 C 5.195426 -0.042358 0.395510 0.399947 14 H -0.042358 0.459840 -0.002194 0.002285 15 H 0.395510 -0.002194 0.471637 -0.021940 16 H 0.399947 0.002285 -0.021940 0.463440 Mulliken atomic charges: 1 1 C -0.449815 2 H 0.216329 3 H 0.219792 4 C -0.223705 5 C -0.392158 6 H 0.216233 7 H 0.204941 8 H 0.208384 9 C -0.449817 10 H 0.216329 11 H 0.219793 12 C -0.223704 13 C -0.392155 14 H 0.216234 15 H 0.204942 16 H 0.208378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013695 4 C -0.007471 5 C 0.021168 9 C -0.013695 12 C -0.007471 13 C 0.021165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.956609 2 H 0.508209 3 H 0.395470 4 C -0.481149 5 C -0.851344 6 H 0.494208 7 H 0.568208 8 H 0.323012 9 C -0.956622 10 H 0.508211 11 H 0.395475 12 C -0.481151 13 C -0.851332 14 H 0.494215 15 H 0.568215 16 H 0.322985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052931 2 H 0.000000 3 H 0.000000 4 C 0.013059 5 C 0.039876 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.052936 10 H 0.000000 11 H 0.000000 12 C 0.013063 13 C 0.039868 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 628.2676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1997 Z= 0.0000 Tot= 0.1997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2819 YY= -36.7402 ZZ= -37.4434 XY= 0.0011 XZ= 2.4363 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4601 YY= 2.0816 ZZ= 1.3785 XY= 0.0011 XZ= 2.4363 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 2.5069 ZZZ= -0.0001 XYY= 0.0001 XXY= 1.3815 XXZ= -0.0006 XZZ= 0.0005 YZZ= 0.2507 YYZ= -0.0001 XYZ= -0.1114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.2503 YYYY= -306.1598 ZZZZ= -90.0139 XXXY= 0.0226 XXXZ= 24.9983 YYYX= 0.0072 YYYZ= -0.0034 ZZZX= 9.4467 ZZZY= -0.0028 XXYY= -118.4394 XXZZ= -89.7365 YYZZ= -68.6698 XXYZ= -0.0035 YYXZ= 4.6950 ZZXY= 0.0037 N-N= 2.257585930276D+02 E-N=-9.899327425580D+02 KE= 2.313100897094D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.289 0.006 62.239 6.284 -0.001 46.002 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263072 0.001014953 -0.001161675 2 1 -0.000201836 0.000174339 -0.000320523 3 1 -0.000242725 0.000248604 -0.000006089 4 6 0.001643507 -0.000785857 -0.000099925 5 6 0.005954799 -0.000518450 -0.000326661 6 1 0.000044586 -0.000159788 -0.000003146 7 1 0.000832211 -0.000039237 0.000092957 8 1 0.000616230 0.000063217 -0.000037259 9 6 0.000263424 0.001015849 0.001159964 10 1 0.000202203 0.000175118 0.000320724 11 1 0.000242768 0.000248804 0.000007352 12 6 -0.001643661 -0.000789997 0.000095315 13 6 -0.005938738 -0.000505065 0.000357298 14 1 -0.000045779 -0.000161614 0.000002904 15 1 -0.000830727 -0.000041101 -0.000090750 16 1 -0.000633192 0.000060226 0.000009515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954799 RMS 0.001337628 This type of calculation cannot be archived. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 8 minutes 32.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 12:33:11 2011.