Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38027/Gau-402.inp -scrdir=/home/scan-user-1/run/38027/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 403. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5140401.cx1/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=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 H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 6 B8 1 A7 3 D6 0 C 6 B9 1 A8 3 D7 0 H 10 B10 6 A9 1 D8 0 C 10 B11 6 A10 1 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07585 B2 1.3893 B3 1.07601 B4 1.07422 B5 1.38939 B6 1.07421 B7 1.07601 B8 2.4563 B9 2.01982 B10 1.07423 B11 1.38936 B12 1.07585 B13 1.38926 B14 1.076 B15 1.07422 A1 118.19169 A2 119.01124 A3 118.87129 A4 120.50186 A5 118.88032 A6 118.99064 A7 127.34312 A8 101.85559 A9 96.45742 A10 101.85746 A11 118.18653 A12 120.5041 A13 119.00062 A14 118.87103 D1 -18.08679 D2 -164.50202 D3 35.8255 D4 -35.85631 D5 177.77642 D6 67.27377 D7 68.43619 D8 66.40655 D9 -54.95909 D10 -91.21369 D11 68.46166 D12 -177.77951 D13 35.83022 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075851 3 6 0 1.224487 0.000000 -0.656336 4 1 0 2.107009 0.292139 -0.114480 5 1 0 1.253387 0.251359 -1.700331 6 6 0 -1.151877 -0.415863 -0.656240 7 1 0 -1.264914 -0.188918 -1.700102 8 1 0 -2.080968 -0.440372 -0.114038 9 1 0 -1.688255 -2.683859 -1.432059 10 6 0 -0.805839 -2.392055 -0.889868 11 1 0 -0.835153 -2.644071 0.153966 12 6 0 0.418783 -2.391825 -1.546095 13 1 0 0.418809 -2.391445 -2.621949 14 6 0 1.570513 -1.976300 -0.889666 15 1 0 2.499737 -1.951599 -1.431614 16 1 0 1.683115 -2.203369 0.154228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389297 2.121283 0.000000 4 H 2.130244 2.437564 1.076010 0.000000 5 H 2.127272 3.056361 1.074217 1.801459 0.000000 6 C 1.389394 2.121297 2.412478 3.378626 2.705662 7 H 2.127450 3.056405 2.705967 3.757057 2.556499 8 H 2.130108 2.437251 3.378469 4.251556 3.756693 9 H 3.479094 4.042637 4.035953 4.999661 4.164221 10 C 2.676410 3.199274 3.146218 4.036188 3.447448 11 H 2.777102 2.922065 3.448161 4.165298 4.022925 12 C 2.878648 3.573626 2.676127 3.478979 2.776107 13 H 3.573378 4.423589 3.198713 4.042159 2.920670 14 C 2.676524 3.199301 2.019886 2.456534 2.391696 15 H 3.479503 4.042871 2.456839 2.631243 2.545313 16 H 2.776958 2.921831 2.392110 2.545477 3.106404 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.076008 1.801325 0.000000 9 H 2.456299 2.544759 2.631470 0.000000 10 C 2.019817 2.391869 2.457017 1.076001 0.000000 11 H 2.391999 3.106450 2.545617 1.801344 1.074225 12 C 2.676423 2.776932 3.479613 2.130234 1.389364 13 H 3.199062 2.921618 4.042919 2.437430 2.121289 14 C 3.146564 3.448360 4.036581 3.378520 2.412447 15 H 4.036580 4.165540 5.000267 4.251527 3.378509 16 H 3.448075 4.023360 4.165146 3.756769 2.705667 11 12 13 14 15 11 H 0.000000 12 C 2.127484 0.000000 13 H 3.056459 1.075854 0.000000 14 C 2.705977 1.389259 2.121219 0.000000 15 H 3.757003 2.130088 2.437339 1.076000 0.000000 16 H 2.556539 2.127240 3.056306 1.074223 1.801432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903726 4.0352345 2.4720953 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7713071573 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=4687208. SCF Done: E(RHF) = -231.619322347 A.U. after 11 cycles Convg = 0.3243D-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=4652799. 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= 6.87D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.80D-03 2.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.71D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.79D-07 1.03D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-09 7.12D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.41D-12 4.81D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03220 -0.95529 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47899 -0.33725 -0.28096 Alpha virt. eigenvalues -- 0.14405 0.20695 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33099 0.34116 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53024 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57352 0.87998 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98261 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12129 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29573 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40633 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48840 1.61266 1.62733 1.67686 Alpha virt. eigenvalues -- 1.77727 1.95876 2.00077 2.28246 2.30832 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407697 0.438499 -0.044461 -0.049723 0.438405 2 H 0.407697 0.468758 -0.042386 -0.002377 0.002274 -0.042388 3 C 0.438499 -0.042386 5.373446 0.387629 0.397091 -0.112834 4 H -0.044461 -0.002377 0.387629 0.471730 -0.024075 0.003384 5 H -0.049723 0.002274 0.397091 -0.024075 0.474407 0.000555 6 C 0.438405 -0.042388 -0.112834 0.003384 0.000555 5.373341 7 H -0.049691 0.002274 0.000555 -0.000042 0.001854 0.397069 8 H -0.044486 -0.002381 0.003387 -0.000062 -0.000042 0.387628 9 H 0.001087 -0.000016 0.000187 0.000000 -0.000011 -0.010579 10 C -0.055891 0.000219 -0.018456 0.000187 0.000462 0.093373 11 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.021024 12 C -0.052753 0.000010 -0.055935 0.001087 -0.006407 -0.055886 13 H 0.000010 0.000004 0.000216 -0.000016 0.000399 0.000219 14 C -0.055862 0.000217 0.093212 -0.010563 -0.021049 -0.018436 15 H 0.001085 -0.000016 -0.010558 -0.000294 -0.000564 0.000187 16 H -0.006391 0.000398 -0.021022 -0.000564 0.000961 0.000461 7 8 9 10 11 12 1 C -0.049691 -0.044486 0.001087 -0.055891 -0.006389 -0.052753 2 H 0.002274 -0.002381 -0.000016 0.000219 0.000397 0.000010 3 C 0.000555 0.003387 0.000187 -0.018456 0.000460 -0.055935 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001087 5 H 0.001854 -0.000042 -0.000011 0.000462 -0.000005 -0.006407 6 C 0.397069 0.387628 -0.010579 0.093373 -0.021024 -0.055886 7 H 0.474418 -0.024094 -0.000566 -0.021044 0.000960 -0.006393 8 H -0.024094 0.471807 -0.000293 -0.010551 -0.000563 0.001086 9 H -0.000566 -0.000293 0.471784 0.387620 -0.024089 -0.044470 10 C -0.021044 -0.010551 0.387620 5.373331 0.397072 0.438445 11 H 0.000960 -0.000563 -0.024089 0.397072 0.474384 -0.049687 12 C -0.006393 0.001086 -0.044470 0.438445 -0.049687 5.303892 13 H 0.000398 -0.000016 -0.002379 -0.042383 0.002273 0.407698 14 C 0.000460 0.000187 0.003386 -0.112847 0.000554 0.438457 15 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 16 H -0.000005 -0.000011 -0.000042 0.000554 0.001853 -0.049722 13 14 15 16 1 C 0.000010 -0.055862 0.001085 -0.006391 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000216 0.093212 -0.010558 -0.021022 4 H -0.000016 -0.010563 -0.000294 -0.000564 5 H 0.000399 -0.021049 -0.000564 0.000961 6 C 0.000219 -0.018436 0.000187 0.000461 7 H 0.000398 0.000460 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042383 -0.112847 0.003386 0.000554 11 H 0.002273 0.000554 -0.000042 0.001853 12 C 0.407698 0.438457 -0.044483 -0.049722 13 H 0.468756 -0.042395 -0.002380 0.002275 14 C -0.042395 5.373440 0.387638 0.397082 15 H -0.002380 0.387638 0.471754 -0.024078 16 H 0.002275 0.397082 -0.024078 0.474387 Mulliken atomic charges: 1 1 C -0.224952 2 H 0.207317 3 C -0.433493 4 H 0.218447 5 H 0.223872 6 C -0.433475 7 H 0.223858 8 H 0.218406 9 H 0.218443 10 C -0.433475 11 H 0.223854 12 C -0.224940 13 H 0.207319 14 C -0.433482 15 H 0.218438 16 H 0.223864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017636 3 C 0.008826 6 C 0.008789 10 C 0.008821 12 C -0.017621 14 C 0.008820 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.163189 2 H 0.355221 3 C -0.814190 4 H 0.461432 5 H 0.469445 6 C -0.814226 7 H 0.469500 8 H 0.461277 9 H 0.602193 10 C -1.146407 11 H 0.333813 12 C -0.584096 13 H 0.579561 14 C -1.146611 15 H 0.602558 16 H 0.333721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.192031 2 H 0.000000 3 C 0.116687 4 H 0.000000 5 H 0.000000 6 C 0.116551 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.210401 11 H 0.000000 12 C -0.004536 13 H 0.000000 14 C -0.210332 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9109 YY= -44.4854 ZZ= -36.4984 XY= 1.5453 XZ= 0.1819 YZ= -1.0414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0540 YY= -5.5205 ZZ= 2.4664 XY= 1.5453 XZ= 0.1819 YZ= -1.0414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5487 YYY= 159.6132 ZZZ= 84.6437 XYY= -13.0092 XXY= 43.5976 XXZ= 27.8363 XZZ= -7.9225 YZZ= 45.2635 YYZ= 36.8845 XYZ= -1.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.7532 YYYY= -751.5781 ZZZZ= -248.2700 XXXY= 30.2794 XXXZ= 23.5101 YYYX= 47.8764 YYYZ= -180.4696 ZZZX= 25.3327 ZZZY= -144.7324 XXYY= -164.2578 XXZZ= -95.0003 YYZZ= -156.5533 XXYZ= -45.7467 YYXZ= 16.0723 ZZXY= 11.1149 N-N= 2.317713071573D+02 E-N=-1.001883459925D+03 KE= 2.312269595587D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.802 2.153 56.838 -1.991 11.372 53.290 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 -0.000006453 -0.000004892 -0.000022224 2 1 0.000003329 0.000003614 -0.000001007 3 6 -0.000016763 0.000045422 0.000034897 4 1 -0.000019395 0.000014025 0.000001207 5 1 0.000002917 0.000018185 -0.000014835 6 6 0.000050156 0.000051086 0.000067186 7 1 0.000022900 0.000006282 -0.000029925 8 1 0.000001695 -0.000027359 -0.000000084 9 1 0.000015919 -0.000027464 -0.000011929 10 6 -0.000011503 0.000021351 -0.000042432 11 1 0.000029278 0.000002064 0.000017296 12 6 -0.000050309 -0.000046583 0.000000961 13 1 -0.000001022 -0.000003260 0.000002065 14 6 -0.000018652 -0.000083686 -0.000024033 15 1 -0.000001103 0.000018024 0.000001262 16 1 -0.000000994 0.000013192 0.000021596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083686 RMS 0.000027174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 C 1 -0.000039( 2) 2 -0.000007( 16) 4 H 3 -0.000011( 3) 1 -0.000028( 17) 2 -0.000028( 30) 0 5 H 3 0.000019( 4) 1 0.000001( 18) 2 0.000035( 31) 0 6 C 1 -0.000008( 5) 3 0.000109( 19) 5 -0.000009( 32) 0 7 H 6 0.000028( 6) 1 -0.000047( 20) 3 0.000021( 33) 0 8 H 6 -0.000001( 7) 1 0.000017( 21) 3 -0.000046( 34) 0 9 H 6 0.000026( 8) 1 -0.000087( 22) 3 -0.000044( 35) 0 10 C 6 0.000071( 9) 1 0.000485( 23) 3 0.000248( 36) 0 11 H 10 0.000016( 10) 6 -0.000002( 24) 1 -0.000061( 37) 0 12 C 10 -0.000064( 11) 6 0.000307( 25) 1 -0.000035( 38) 0 13 H 12 -0.000002( 12) 10 -0.000002( 26) 6 -0.000006( 39) 0 14 C 12 -0.000033( 13) 10 -0.000017( 27) 6 0.000072( 40) 0 15 H 14 -0.000001( 14) 12 0.000013( 28) 10 0.000030( 41) 0 16 H 14 0.000018( 15) 12 0.000011( 29) 10 -0.000030( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000484507 RMS 0.000103105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202495 1.197208 0.773038 2 1 0 -0.206495 1.196506 1.848889 3 6 0 1.007857 1.217456 0.121995 4 1 0 1.898927 1.487453 0.660542 5 1 0 1.043558 1.436284 -0.928519 6 6 0 -1.360788 0.757496 0.111498 7 1 0 -1.478472 1.017354 -0.925832 8 1 0 -2.289350 0.756679 0.657006 9 1 0 -1.896338 -1.488550 -0.657044 10 6 0 -1.022472 -1.174600 -0.111532 11 1 0 -1.044988 -1.459140 0.925765 12 6 0 0.216288 -1.194618 -0.773057 13 1 0 0.212320 -1.194954 -1.848912 14 6 0 1.361604 -0.802942 -0.121927 15 1 0 2.291354 -0.754532 -0.660565 16 1 0 1.469560 -0.997109 0.928499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.374489 2.111221 0.000000 4 H 2.124353 2.435082 1.075610 0.000000 5 H 2.122523 3.055179 1.073657 1.805377 0.000000 6 C 1.404502 2.131584 2.412914 3.385267 2.706154 7 H 2.132281 3.057629 2.705516 3.760904 2.556589 8 H 2.135999 2.439737 3.371962 4.251553 3.752869 9 H 3.482461 4.042869 4.045209 4.999666 4.155880 10 C 2.660884 3.182957 3.146221 4.027059 3.428216 11 H 2.790933 2.933885 3.467620 4.173655 4.022919 12 C 2.878650 3.573629 2.691803 3.475628 2.762280 13 H 3.573392 4.423598 3.215132 4.041944 2.908865 14 C 2.692205 3.215718 2.065585 2.479290 2.401224 15 H 3.476175 4.042668 2.479617 2.631695 2.535443 16 H 2.763144 2.910022 2.401649 2.535589 3.090533 6 7 8 9 10 6 C 0.000000 7 H 1.075838 0.000000 8 H 1.076943 1.797456 0.000000 9 H 2.433554 2.554684 2.631014 0.000000 10 C 1.974131 2.382369 2.434228 1.076934 0.000000 11 H 2.382485 3.122393 2.555488 1.797483 1.075851 12 C 2.660893 2.790765 3.482938 2.136128 1.404472 13 H 3.182755 2.933455 4.043123 2.439915 2.131575 14 C 3.146565 3.467820 4.045815 3.372031 2.412894 15 H 4.027462 4.173912 5.000260 4.251536 3.385165 16 H 3.428848 4.023369 4.156787 3.752962 2.706177 11 12 13 14 15 11 H 0.000000 12 C 2.132320 0.000000 13 H 3.057687 1.075862 0.000000 14 C 2.705539 1.374457 2.111162 0.000000 15 H 3.760864 2.124201 2.434856 1.075597 0.000000 16 H 2.556645 2.122497 3.055128 1.073662 1.805357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902685 4.0343980 2.4717625 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7700198711 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=4687208. SCF Done: E(RHF) = -231.620550998 A.U. after 10 cycles Convg = 0.7778D-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 0.003506672 0.000537452 0.000325938 2 1 0.000125506 0.000078501 -0.000001042 3 6 -0.003383278 0.012138299 0.002564208 4 1 -0.000119973 0.000046628 0.000032031 5 1 -0.000045720 -0.000639999 0.000272021 6 6 -0.000115340 -0.012535046 -0.003112375 7 1 -0.000089422 0.000269779 0.000355052 8 1 0.000186557 0.000060508 -0.000156844 9 1 0.000219794 -0.000049410 0.000144320 10 6 -0.004445493 0.011803195 0.003136930 11 1 0.000012671 -0.000283404 -0.000367459 12 6 0.003438868 0.000639123 -0.000345144 13 1 0.000139479 -0.000032784 0.000002125 14 6 0.000923634 -0.012601004 -0.002555327 15 1 -0.000084037 -0.000047767 -0.000029697 16 1 -0.000269917 0.000615928 -0.000264737 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601004 RMS 0.003802286 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 C 1 -0.004483( 2) 2 -0.000252( 16) 4 H 3 -0.000070( 3) 1 -0.000203( 17) 2 -0.000095( 30) 0 5 H 3 -0.000415( 4) 1 0.000074( 18) 2 0.000252( 31) 0 6 C 1 0.005217( 5) 3 0.012304( 19) 5 -0.001245( 32) 0 7 H 6 -0.000279( 6) 1 -0.000092( 20) 3 -0.000634( 33) 0 8 H 6 -0.000241( 7) 1 0.000043( 21) 3 0.000117( 34) 0 9 H 6 -0.000048( 8) 1 -0.001206( 22) 3 0.000157( 35) 0 10 C 6 -0.000091( 9) 1 0.049162( 23) 3 0.023176( 36) 0 11 H 10 -0.000291( 10) 6 0.000725( 24) 1 0.000119( 37) 0 12 C 10 0.005162( 11) 6 0.048292( 25) 1 -0.002664( 38) 0 13 H 12 -0.000002( 12) 10 0.000284( 26) 6 -0.000059( 39) 0 14 C 12 -0.004473( 13) 10 0.012436( 27) 6 0.022782( 40) 0 15 H 14 -0.000059( 14) 12 -0.000162( 28) 10 -0.000038( 41) 0 16 H 14 -0.000416( 15) 12 0.000084( 29) 10 -0.001048( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049162182 RMS 0.012167721 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # 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 -0.195916 1.198228 0.773356 2 1 0 -0.203997 1.198311 1.849158 3 6 0 1.001125 1.239147 0.127239 4 1 0 1.899552 1.488998 0.662534 5 1 0 1.042993 1.424457 -0.929100 6 6 0 -1.360579 0.734749 0.106306 7 1 0 -1.481739 1.025412 -0.924121 8 1 0 -2.288344 0.757965 0.654753 9 1 0 -1.894796 -1.490043 -0.654872 10 6 0 -1.030080 -1.153109 -0.106348 11 1 0 -1.045339 -1.467749 0.924042 12 6 0 0.222779 -1.193411 -0.773377 13 1 0 0.215230 -1.195972 -1.849180 14 6 0 1.362593 -0.825610 -0.127170 15 1 0 2.292491 -0.755439 -0.662449 16 1 0 1.464879 -0.985858 0.929164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.360900 2.102140 0.000000 4 H 2.118446 2.432590 1.075238 0.000000 5 H 2.117648 3.053661 1.073287 1.808635 0.000000 6 C 1.419933 2.142453 2.415057 3.392158 2.706459 7 H 2.136501 3.058365 2.704747 3.763710 2.556078 8 H 2.141530 2.442337 3.366068 4.251228 3.748414 9 H 3.486091 4.044281 4.055432 5.000731 4.147302 10 C 2.645467 3.167900 3.146942 4.019285 3.408577 11 H 2.802081 2.944753 3.485712 4.181281 4.019965 12 C 2.878824 3.574935 2.708186 3.474007 2.747769 13 H 3.574763 4.425613 3.233213 4.044096 2.897997 14 C 2.708472 3.233626 2.111541 2.503871 2.409987 15 H 3.474266 4.044474 2.503918 2.635807 2.526716 16 H 2.748227 2.898643 2.410145 2.526845 3.072581 6 7 8 9 10 6 C 0.000000 7 H 1.077471 0.000000 8 H 1.077999 1.793038 0.000000 9 H 2.411323 2.563324 2.631262 0.000000 10 C 1.928330 2.370380 2.411370 1.078024 0.000000 11 H 2.370457 3.134008 2.563470 1.793054 1.077467 12 C 2.645499 2.802014 3.486139 2.141532 1.419932 13 H 3.167772 2.944484 4.044185 2.442347 2.142451 14 C 3.147205 3.485920 4.055670 3.366085 2.415073 15 H 4.019523 4.181473 5.000947 4.251244 3.392178 16 H 3.408929 4.020253 4.147638 3.748438 2.706488 11 12 13 14 15 11 H 0.000000 12 C 2.136496 0.000000 13 H 3.058375 1.075833 0.000000 14 C 2.704723 1.360896 2.102125 0.000000 15 H 3.763702 2.118451 2.432574 1.075248 0.000000 16 H 2.556059 2.117672 3.053681 1.073306 1.808665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886491 4.0316041 2.4700514 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7544729525 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=4687208. SCF Done: E(RHF) = -231.623969190 A.U. after 11 cycles Convg = 0.3681D-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 0.005322449 0.000689746 0.000866081 2 1 0.000189396 0.000201318 0.000024871 3 6 -0.005314786 0.022131814 0.004186213 4 1 -0.000193704 0.000322381 0.000075859 5 1 -0.000100118 -0.001128049 0.000657043 6 6 -0.000067663 -0.022814428 -0.005452605 7 1 -0.000149416 0.000255471 0.000677039 8 1 0.000382533 0.000061402 -0.000319197 9 1 0.000394537 0.000076192 0.000328984 10 6 -0.007836808 0.021422698 0.005431159 11 1 -0.000053312 -0.000288810 -0.000673403 12 6 0.005237014 0.001139805 -0.000859327 13 1 0.000245817 -0.000129574 -0.000024527 14 6 0.002505617 -0.022606803 -0.004178572 15 1 -0.000080248 -0.000366303 -0.000071514 16 1 -0.000481309 0.001033137 -0.000668104 ------------------------------------------------------------------- Cartesian Forces: Max 0.022814428 RMS 0.006823682 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000025( 1) 3 C 1 -0.007267( 2) 2 -0.000352( 16) 4 H 3 -0.000033( 3) 1 -0.000443( 17) 2 -0.000559( 30) 0 5 H 3 -0.000905( 4) 1 0.000089( 18) 2 0.001083( 31) 0 6 C 1 0.009314( 5) 3 0.023158( 19) 5 -0.002763( 32) 0 7 H 6 -0.000588( 6) 1 0.000027( 20) 3 -0.000795( 33) 0 8 H 6 -0.000493( 7) 1 0.000125( 21) 3 0.000133( 34) 0 9 H 6 -0.000260( 8) 1 -0.002028( 22) 3 0.000387( 35) 0 10 C 6 -0.000158( 9) 1 0.091094( 23) 3 0.042222( 36) 0 11 H 10 -0.000585( 10) 6 0.000852( 24) 1 0.000293( 37) 0 12 C 10 0.009283( 11) 6 0.089370( 25) 1 -0.005364( 38) 0 13 H 12 0.000024( 12) 10 0.000500( 26) 6 -0.000232( 39) 0 14 C 12 -0.007274( 13) 10 0.023518( 27) 6 0.042280( 40) 0 15 H 14 -0.000042( 14) 12 -0.000441( 28) 10 -0.000554( 41) 0 16 H 14 -0.000918( 15) 12 0.000087( 29) 10 -0.001687( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.091093703 RMS 0.022505990 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # 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 -0.190323 1.198889 0.774037 2 1 0 -0.202280 1.201163 1.849747 3 6 0 0.995377 1.261233 0.132169 4 1 0 1.899400 1.494454 0.664528 5 1 0 1.042252 1.412934 -0.928612 6 6 0 -1.360347 0.711611 0.101271 7 1 0 -1.484168 1.029690 -0.921871 8 1 0 -2.286880 0.758122 0.652150 9 1 0 -1.893356 -1.489675 -0.652245 10 6 0 -1.037727 -1.131275 -0.101321 11 1 0 -1.046164 -1.472575 0.921797 12 6 0 0.228262 -1.192149 -0.774054 13 1 0 0.217812 -1.198102 -1.849767 14 6 0 1.364673 -0.848323 -0.132099 15 1 0 2.294175 -0.760597 -0.664429 16 1 0 1.460242 -0.975243 0.928663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.349728 2.094771 0.000000 4 H 2.113361 2.430601 1.074735 0.000000 5 H 2.112835 3.051718 1.072598 1.810923 0.000000 6 C 1.434925 2.153590 2.419189 3.399419 2.706473 7 H 2.139805 3.058514 2.704211 3.765793 2.555332 8 H 2.145852 2.444602 3.361058 4.250562 3.743088 9 H 3.487546 4.044789 4.065413 5.002391 4.137549 10 C 2.629450 3.153555 3.148353 4.013439 3.388764 11 H 2.809096 2.953322 3.502158 4.188771 4.013933 12 C 2.879038 3.577379 2.725580 3.475637 2.733665 13 H 3.577218 4.429374 3.252846 4.049602 2.888899 14 C 2.725834 3.253222 2.157879 2.531630 2.419023 15 H 3.475845 4.049922 2.531648 2.647117 2.522170 16 H 2.734067 2.889484 2.419158 2.522306 3.054108 6 7 8 9 10 6 C 0.000000 7 H 1.078576 0.000000 8 H 1.078931 1.787635 0.000000 9 H 2.386954 2.566580 2.628479 0.000000 10 C 1.881849 2.354226 2.387032 1.078920 0.000000 11 H 2.354282 3.138836 2.566729 1.787634 1.078576 12 C 2.629482 2.809063 3.487629 2.145838 1.434923 13 H 3.153433 2.953097 4.044735 2.444607 2.153580 14 C 3.148585 3.502366 4.065655 3.361047 2.419202 15 H 4.013630 4.188948 5.002594 4.250543 3.399422 16 H 3.389067 4.014198 4.137866 3.743065 2.706486 11 12 13 14 15 11 H 0.000000 12 C 2.139792 0.000000 13 H 3.058519 1.075781 0.000000 14 C 2.704168 1.349723 2.094760 0.000000 15 H 3.765753 2.113351 2.430581 1.074730 0.000000 16 H 2.555281 2.112835 3.051717 1.072595 1.810928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849025 4.0274413 2.4670261 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7266904564 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=4687208. SCF Done: E(RHF) = -231.628964154 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 0.005673052 0.000464433 0.001197630 2 1 0.000152360 0.000342838 0.000057454 3 6 -0.006296737 0.028642266 0.005224487 4 1 -0.000156460 0.000888460 0.000189204 5 1 -0.000101001 -0.001240068 0.000750713 6 6 0.000501805 -0.029356794 -0.006356333 7 1 -0.000146132 0.000096191 0.000605050 8 1 0.000440255 -0.000122399 -0.000411186 9 1 0.000366133 0.000257292 0.000407258 10 6 -0.009503557 0.027779695 0.006355808 11 1 -0.000106083 -0.000137624 -0.000604875 12 6 0.005487519 0.001476113 -0.001195833 13 1 0.000260246 -0.000274791 -0.000056997 14 6 0.003789301 -0.029063538 -0.005227031 15 1 0.000156685 -0.000887340 -0.000189627 16 1 -0.000517386 0.001135266 -0.000745720 ------------------------------------------------------------------- Cartesian Forces: Max 0.029356794 RMS 0.008724844 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000057( 1) 3 C 1 -0.008689( 2) 2 -0.000220( 16) 4 H 3 0.000208( 3) 1 -0.000763( 17) 2 -0.001451( 30) 0 5 H 3 -0.001022( 4) 1 0.000116( 18) 2 0.002520( 31) 0 6 C 1 0.011610( 5) 3 0.031445( 19) 5 -0.004353( 32) 0 7 H 6 -0.000552( 6) 1 0.000170( 20) 3 -0.000517( 33) 0 8 H 6 -0.000585( 7) 1 0.000347( 21) 3 -0.000150( 34) 0 9 H 6 -0.000446( 8) 1 -0.001765( 22) 3 0.000553( 35) 0 10 C 6 0.000091( 9) 1 0.120992( 23) 3 0.055581( 36) 0 11 H 10 -0.000553( 10) 6 0.000508( 24) 1 0.000338( 37) 0 12 C 10 0.011586( 11) 6 0.118978( 25) 1 -0.007765( 38) 0 13 H 12 0.000057( 12) 10 0.000529( 26) 6 -0.000492( 39) 0 14 C 12 -0.008688( 13) 10 0.031792( 27) 6 0.056367( 40) 0 15 H 14 0.000210( 14) 12 -0.000761( 28) 10 -0.001449( 41) 0 16 H 14 -0.001019( 15) 12 0.000116( 29) 10 -0.001840( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.120991849 RMS 0.029913945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94281 # 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 -0.185831 1.199183 0.774915 2 1 0 -0.201482 1.204778 1.850512 3 6 0 0.990333 1.283753 0.136825 4 1 0 1.898402 1.504609 0.666783 5 1 0 1.041543 1.403072 -0.927239 6 6 0 -1.359723 0.688416 0.096546 7 1 0 -1.485637 1.030696 -0.919614 8 1 0 -2.284911 0.756017 0.649151 9 1 0 -1.892224 -1.487081 -0.649252 10 6 0 -1.045027 -1.109250 -0.096599 11 1 0 -1.047217 -1.473996 0.919542 12 6 0 0.232583 -1.190909 -0.774929 13 1 0 0.219794 -1.201272 -1.850530 14 6 0 1.367568 -0.871206 -0.136755 15 1 0 2.296684 -0.770479 -0.666677 16 1 0 1.456213 -0.966174 0.927305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075725 0.000000 3 C 1.340774 2.088872 0.000000 4 H 2.109267 2.429121 1.074348 0.000000 5 H 2.108399 3.049645 1.071957 1.812574 0.000000 6 C 1.448823 2.164382 2.424626 3.406864 2.706464 7 H 2.142268 3.058260 2.703799 3.767356 2.554479 8 H 2.149034 2.446493 3.356815 4.249801 3.737510 9 H 3.486551 4.043950 4.074871 5.005098 4.127621 10 C 2.612779 3.139671 3.150181 4.009836 3.369792 11 H 2.812257 2.959358 3.517021 4.196743 4.006375 12 C 2.879171 3.580596 2.743981 3.481279 2.721461 13 H 3.580457 4.434440 3.273936 4.059111 2.882767 14 C 2.744213 3.274273 2.204768 2.563583 2.429712 15 H 3.481470 4.059398 2.563598 2.666977 2.523409 16 H 2.721819 2.883279 2.429830 2.523523 3.037205 6 7 8 9 10 6 C 0.000000 7 H 1.079625 0.000000 8 H 1.079775 1.781940 0.000000 9 H 2.360627 2.564685 2.621363 0.000000 10 C 1.835195 2.334708 2.360651 1.079780 0.000000 11 H 2.334740 3.138183 2.564753 1.781943 1.079624 12 C 2.612809 2.812249 3.486589 2.149027 1.448823 13 H 3.139570 2.959186 4.043876 2.446503 2.164374 14 C 3.150392 3.517226 4.075059 3.356814 2.424643 15 H 4.010012 4.196923 5.005258 4.249797 3.406874 16 H 3.370063 4.006630 4.127871 3.737500 2.706483 11 12 13 14 15 11 H 0.000000 12 C 2.142256 0.000000 13 H 3.058267 1.075727 0.000000 14 C 2.703758 1.340771 2.088864 0.000000 15 H 3.767321 2.109264 2.429108 1.074346 0.000000 16 H 2.554429 2.108406 3.049651 1.071961 1.812586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803989 4.0212095 2.4629178 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6911173731 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=4687208. SCF Done: E(RHF) = -231.634833504 A.U. after 11 cycles Convg = 0.3001D-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 0.004885451 -0.000014471 0.001467019 2 1 0.000034659 0.000469808 0.000087727 3 6 -0.006308032 0.031959884 0.005553291 4 1 -0.000166394 0.001613834 0.000301071 5 1 -0.000075619 -0.001082411 0.000776038 6 6 0.001256224 -0.032074123 -0.006384955 7 1 -0.000075490 -0.000237036 0.000492232 8 1 0.000419991 -0.000394519 -0.000446679 9 1 0.000263103 0.000513647 0.000448332 10 6 -0.009721772 0.030587339 0.006377371 11 1 -0.000151951 0.000198751 -0.000490904 12 6 0.004586586 0.001660735 -0.001463469 13 1 0.000192453 -0.000433452 -0.000087356 14 6 0.004909118 -0.032188758 -0.005551389 15 1 0.000391838 -0.001574260 -0.000300958 16 1 -0.000440163 0.000995033 -0.000777371 ------------------------------------------------------------------- Cartesian Forces: Max 0.032188758 RMS 0.009561279 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000088( 1) 3 C 1 -0.008905( 2) 2 0.000092( 16) 4 H 3 0.000453( 3) 1 -0.001183( 17) 2 -0.002625( 30) 0 5 H 3 -0.001010( 4) 1 0.000126( 18) 2 0.004285( 31) 0 6 C 1 0.012376( 5) 3 0.037020( 19) 5 -0.005831( 32) 0 7 H 6 -0.000520( 6) 1 0.000353( 20) 3 0.000097( 33) 0 8 H 6 -0.000579( 7) 1 0.000608( 21) 3 -0.000583( 34) 0 9 H 6 -0.000673( 8) 1 -0.001023( 22) 3 0.000661( 35) 0 10 C 6 0.000964( 9) 1 0.139374( 23) 3 0.063430( 36) 0 11 H 10 -0.000519( 10) 6 -0.000215( 24) 1 0.000302( 37) 0 12 C 10 0.012355( 11) 6 0.137226( 25) 1 -0.009783( 38) 0 13 H 12 0.000087( 12) 10 0.000391( 26) 6 -0.000777( 39) 0 14 C 12 -0.008904( 13) 10 0.037189( 27) 6 0.065164( 40) 0 15 H 14 0.000454( 14) 12 -0.001182( 28) 10 -0.002625( 41) 0 16 H 14 -0.001012( 15) 12 0.000125( 29) 10 -0.001550( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.139373854 RMS 0.034475223 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25703 # 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 -0.182453 1.199074 0.775949 2 1 0 -0.201848 1.209228 1.851422 3 6 0 0.985889 1.306733 0.141251 4 1 0 1.896328 1.520495 0.669470 5 1 0 1.040987 1.395485 -0.925082 6 6 0 -1.358630 0.665527 0.092199 7 1 0 -1.486123 1.028281 -0.917575 8 1 0 -2.282625 0.751505 0.645780 9 1 0 -1.891607 -1.482062 -0.645878 10 6 0 -1.051778 -1.087355 -0.092255 11 1 0 -1.048498 -1.471880 0.917507 12 6 0 0.235722 -1.189667 -0.775962 13 1 0 0.220964 -1.205606 -1.851439 14 6 0 1.371185 -0.894321 -0.141182 15 1 0 2.300124 -0.786126 -0.669359 16 1 0 1.453103 -0.959211 0.925149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.333962 2.084445 0.000000 4 H 2.106177 2.428217 1.074061 0.000000 5 H 2.104493 3.047672 1.071438 1.813789 0.000000 6 C 1.461362 2.174539 2.431115 3.414522 2.706633 7 H 2.144003 3.057687 2.703607 3.768549 2.553660 8 H 2.151275 2.448003 3.353507 4.249183 3.732120 9 H 3.483000 4.041637 4.083740 5.009385 4.118050 10 C 2.595623 3.126428 3.152502 4.009044 3.352276 11 H 2.811417 2.962659 3.530155 4.205690 3.997857 12 C 2.879129 3.584593 2.763339 3.491685 2.711771 13 H 3.584466 4.440875 3.296630 4.073506 2.880320 14 C 2.763553 3.296941 2.252302 2.600821 2.442691 15 H 3.491865 4.073774 2.600839 2.697409 2.531846 16 H 2.712102 2.880794 2.442803 2.531948 3.022877 6 7 8 9 10 6 C 0.000000 7 H 1.080504 0.000000 8 H 1.080560 1.776260 0.000000 9 H 2.332587 2.557354 2.609616 0.000000 10 C 1.789071 2.312082 2.332614 1.080557 0.000000 11 H 2.312103 3.132067 2.557410 1.776262 1.080504 12 C 2.595651 2.811423 3.483040 2.151265 1.461361 13 H 3.126338 2.962516 4.041577 2.448012 2.174531 14 C 3.152695 3.530353 4.083917 3.353500 2.431132 15 H 4.009208 4.205871 5.009540 4.249174 3.414532 16 H 3.352525 3.998100 4.118284 3.732101 2.706651 11 12 13 14 15 11 H 0.000000 12 C 2.143992 0.000000 13 H 3.057695 1.075697 0.000000 14 C 2.703565 1.333961 2.084439 0.000000 15 H 3.768510 2.106173 2.428205 1.074060 0.000000 16 H 2.553605 2.104496 3.047674 1.071440 1.813797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755912 4.0121519 2.4576276 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6444290702 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=4687208. SCF Done: E(RHF) = -231.640988377 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003644478 -0.000527420 0.001570359 2 1 -0.000131888 0.000561972 0.000096757 3 6 -0.005975155 0.032764094 0.005462398 4 1 -0.000207752 0.002359182 0.000408409 5 1 -0.000015716 -0.000743823 0.000776748 6 6 0.002008568 -0.031504865 -0.005777639 7 1 0.000022411 -0.000553807 0.000319737 8 1 0.000370244 -0.000664692 -0.000448663 9 1 0.000120626 0.000748608 0.000447912 10 6 -0.008816642 0.030310729 0.005775409 11 1 -0.000167796 0.000529725 -0.000319871 12 6 0.003246827 0.001723908 -0.001567977 13 1 0.000067157 -0.000576290 -0.000096627 14 6 0.005496859 -0.032834609 -0.005462971 15 1 0.000606158 -0.002289388 -0.000408444 16 1 -0.000268379 0.000696675 -0.000775536 ------------------------------------------------------------------- Cartesian Forces: Max 0.032834609 RMS 0.009558949 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000097( 1) 3 C 1 -0.008604( 2) 2 0.000500( 16) 4 H 3 0.000676( 3) 1 -0.001636( 17) 2 -0.003843( 30) 0 5 H 3 -0.000929( 4) 1 0.000157( 18) 2 0.006015( 31) 0 6 C 1 0.012001( 5) 3 0.040172( 19) 5 -0.006968( 32) 0 7 H 6 -0.000430( 6) 1 0.000473( 20) 3 0.000733( 33) 0 8 H 6 -0.000531( 7) 1 0.000839( 21) 3 -0.001019( 34) 0 9 H 6 -0.000859( 8) 1 -0.000085( 22) 3 0.000713( 35) 0 10 C 6 0.002745( 9) 1 0.148118( 23) 3 0.066899( 36) 0 11 H 10 -0.000431( 10) 6 -0.000943( 24) 1 0.000201( 37) 0 12 C 10 0.011984( 11) 6 0.146054( 25) 1 -0.011422( 38) 0 13 H 12 0.000096( 12) 10 0.000137( 26) 6 -0.001033( 39) 0 14 C 12 -0.008601( 13) 10 0.040057( 27) 6 0.069495( 40) 0 15 H 14 0.000677( 14) 12 -0.001635( 28) 10 -0.003844( 41) 0 16 H 14 -0.000929( 15) 12 0.000158( 29) 10 -0.000957( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.148118469 RMS 0.036676747 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # 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 -0.180078 1.198602 0.777076 2 1 0 -0.203609 1.214492 1.852400 3 6 0 0.981804 1.330246 0.145559 4 1 0 1.892889 1.542884 0.672807 5 1 0 1.040806 1.390743 -0.922107 6 6 0 -1.357048 0.643487 0.088266 7 1 0 -1.485608 1.022978 -0.915973 8 1 0 -2.280134 0.744718 0.642071 9 1 0 -1.891572 -1.474850 -0.642168 10 6 0 -1.057780 -1.066090 -0.088325 11 1 0 -1.049822 -1.466706 0.915906 12 6 0 0.237794 -1.188424 -0.777087 13 1 0 0.221100 -1.211182 -1.852417 14 6 0 1.375322 -0.917816 -0.145491 15 1 0 2.304490 -0.808352 -0.672693 16 1 0 1.451313 -0.954792 0.922179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075699 0.000000 3 C 1.328952 2.081324 0.000000 4 H 2.103948 2.427877 1.073910 0.000000 5 H 2.101118 3.045903 1.071005 1.814647 0.000000 6 C 1.472368 2.183721 2.438267 3.422381 2.707203 7 H 2.145149 3.056810 2.703587 3.769452 2.553048 8 H 2.152782 2.448988 3.351061 4.248781 3.727283 9 H 3.477185 4.037903 4.092111 5.015778 4.109602 10 C 2.578393 3.114013 3.155476 4.011548 3.336957 11 H 2.807062 2.963431 3.541734 4.216192 3.989239 12 C 2.878877 3.589296 2.783617 3.507360 2.705173 13 H 3.589184 4.448590 3.321060 4.093473 2.882258 14 C 2.783815 3.321344 2.300728 2.644339 2.458552 15 H 3.507532 4.093722 2.644360 2.740091 2.548553 16 H 2.705476 2.882685 2.458653 2.548639 3.011883 6 7 8 9 10 6 C 0.000000 7 H 1.081221 0.000000 8 H 1.081220 1.770932 0.000000 9 H 2.303606 2.545373 2.593595 0.000000 10 C 1.744533 2.287410 2.303617 1.081220 0.000000 11 H 2.287420 3.121574 2.545398 1.770934 1.081220 12 C 2.578421 2.807081 3.477213 2.152776 1.472369 13 H 3.113936 2.963318 4.037844 2.449001 2.183714 14 C 3.155654 3.541927 4.092265 3.351055 2.438286 15 H 4.011702 4.216373 5.015916 4.248775 3.422393 16 H 3.337183 3.989471 4.109804 3.727267 2.707222 11 12 13 14 15 11 H 0.000000 12 C 2.145139 0.000000 13 H 3.056820 1.075701 0.000000 14 C 2.703547 1.328952 2.081320 0.000000 15 H 3.769415 2.103945 2.427867 1.073908 0.000000 16 H 2.552992 2.101123 3.045906 1.071009 1.814656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711754 3.9990413 2.4509589 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5816936149 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=4687208. SCF Done: E(RHF) = -231.646997132 A.U. after 11 cycles Convg = 0.1854D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002385134 -0.000894879 0.001529447 2 1 -0.000301062 0.000616160 0.000080458 3 6 -0.005605713 0.031862306 0.005251142 4 1 -0.000302570 0.002988784 0.000494418 5 1 0.000066334 -0.000330181 0.000721562 6 6 0.002621279 -0.028356797 -0.004861015 7 1 0.000112265 -0.000746320 0.000137026 8 1 0.000278357 -0.000825555 -0.000408261 9 1 -0.000018602 0.000871182 0.000408664 10 6 -0.007169737 0.027556966 0.004857224 11 1 -0.000148235 0.000740807 -0.000136749 12 6 0.001937276 0.001642598 -0.001527668 13 1 -0.000073705 -0.000684189 -0.000079942 14 6 0.005539041 -0.031862016 -0.005249552 15 1 0.000730455 -0.002913706 -0.000494348 16 1 -0.000050517 0.000334840 -0.000722406 ------------------------------------------------------------------- Cartesian Forces: Max 0.031862306 RMS 0.008965248 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000080( 1) 3 C 1 -0.008204( 2) 2 0.000881( 16) 4 H 3 0.000812( 3) 1 -0.002079( 17) 2 -0.004890( 30) 0 5 H 3 -0.000777( 4) 1 0.000215( 18) 2 0.007348( 31) 0 6 C 1 0.010949( 5) 3 0.041367( 19) 5 -0.007597( 32) 0 7 H 6 -0.000303( 6) 1 0.000491( 20) 3 0.001177( 33) 0 8 H 6 -0.000427( 7) 1 0.000968( 21) 3 -0.001278( 34) 0 9 H 6 -0.000929( 8) 1 0.000732( 22) 3 0.000716( 35) 0 10 C 6 0.005592( 9) 1 0.149641( 23) 3 0.067175( 36) 0 11 H 10 -0.000303( 10) 6 -0.001431( 24) 1 0.000067( 37) 0 12 C 10 0.010932( 11) 6 0.147874( 25) 1 -0.012799( 38) 0 13 H 12 0.000080( 12) 10 -0.000150( 26) 6 -0.001226( 39) 0 14 C 12 -0.008201( 13) 10 0.040950( 27) 6 0.070346( 40) 0 15 H 14 0.000813( 14) 12 -0.002078( 28) 10 -0.004891( 41) 0 16 H 14 -0.000778( 15) 12 0.000215( 29) 10 -0.000251( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.149640770 RMS 0.037115975 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88544 # 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 -0.178569 1.197877 0.778251 2 1 0 -0.206905 1.220577 1.853367 3 6 0 0.977805 1.354481 0.149906 4 1 0 1.887721 1.572276 0.677047 5 1 0 1.041208 1.389246 -0.918345 6 6 0 -1.355015 0.623021 0.084763 7 1 0 -1.484143 1.015679 -0.914935 8 1 0 -2.277605 0.736423 0.638137 9 1 0 -1.892013 -1.466187 -0.638233 10 6 0 -1.062821 -1.046154 -0.084823 11 1 0 -1.050926 -1.459338 0.914870 12 6 0 0.238967 -1.187236 -0.778260 13 1 0 0.220068 -1.218045 -1.853383 14 6 0 1.379784 -0.941960 -0.149836 15 1 0 2.309606 -0.837750 -0.676931 16 1 0 1.451176 -0.953237 0.918418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075729 0.000000 3 C 1.325346 2.079243 0.000000 4 H 2.102372 2.427937 1.073899 0.000000 5 H 2.098312 3.044441 1.070695 1.815313 0.000000 6 C 1.481692 2.191618 2.445675 3.430338 2.708359 7 H 2.145833 3.055621 2.703675 3.770102 2.552834 8 H 2.153723 2.449283 3.349337 4.248541 3.723349 9 H 3.469806 4.033157 4.100388 5.024799 4.103138 10 C 2.561733 3.102780 3.159478 4.017750 3.324586 11 H 2.800083 2.962278 3.552252 4.228816 3.981474 12 C 2.878511 3.594695 2.804942 3.528628 2.702124 13 H 3.594592 4.457486 3.347420 4.119470 2.889037 14 C 2.805123 3.347682 2.350548 2.695018 2.477855 15 H 3.528788 4.119702 2.695037 2.796331 2.574223 16 H 2.702408 2.889434 2.477953 2.574305 3.004829 6 7 8 9 10 6 C 0.000000 7 H 1.081781 0.000000 8 H 1.081783 1.766239 0.000000 9 H 2.275056 2.530332 2.574740 0.000000 10 C 1.703021 2.262244 2.275071 1.081780 0.000000 11 H 2.262248 3.108307 2.530353 1.766240 1.081781 12 C 2.561760 2.800111 3.469838 2.153717 1.481692 13 H 3.102712 2.962185 4.033111 2.449296 2.191611 14 C 3.159641 3.552436 4.100532 3.349329 2.445691 15 H 4.017894 4.228991 5.024930 4.248533 3.430348 16 H 3.324797 3.981697 4.103330 3.723331 2.708377 11 12 13 14 15 11 H 0.000000 12 C 2.145822 0.000000 13 H 3.055630 1.075731 0.000000 14 C 2.703633 1.325346 2.079240 0.000000 15 H 3.770063 2.102369 2.427927 1.073898 0.000000 16 H 2.552776 2.098314 3.044443 1.070697 1.815318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678465 3.9800280 2.4424918 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4895229659 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=4687208. SCF Done: E(RHF) = -231.652570920 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 0.001322962 -0.000972523 0.001407997 2 1 -0.000441563 0.000634316 0.000047114 3 6 -0.005296939 0.029901878 0.005036007 4 1 -0.000457465 0.003412459 0.000543759 5 1 0.000150856 0.000079516 0.000650028 6 6 0.002954744 -0.023390798 -0.003844312 7 1 0.000179303 -0.000765686 -0.000026543 8 1 0.000184399 -0.000833634 -0.000348826 9 1 -0.000111411 0.000844625 0.000347791 10 6 -0.005168344 0.023002379 0.003843522 11 1 -0.000091983 0.000781565 0.000026300 12 6 0.000912203 0.001356698 -0.001406510 13 1 -0.000199481 -0.000748649 -0.000047148 14 6 0.005165875 -0.029915646 -0.005036389 15 1 0.000728642 -0.003364615 -0.000543881 16 1 0.000168203 -0.000021885 -0.000648909 ------------------------------------------------------------------- Cartesian Forces: Max 0.029915646 RMS 0.008003174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000047( 1) 3 C 1 -0.007882( 2) 2 0.001160( 16) 4 H 3 0.000825( 3) 1 -0.002465( 17) 2 -0.005623( 30) 0 5 H 3 -0.000609( 4) 1 0.000278( 18) 2 0.008076( 31) 0 6 C 1 0.009609( 5) 3 0.041040( 19) 5 -0.007634( 32) 0 7 H 6 -0.000155( 6) 1 0.000389( 20) 3 0.001328( 33) 0 8 H 6 -0.000316( 7) 1 0.000964( 21) 3 -0.001290( 34) 0 9 H 6 -0.000865( 8) 1 0.001169( 22) 3 0.000685( 35) 0 10 C 6 0.009418( 9) 1 0.146119( 23) 3 0.065223( 36) 0 11 H 10 -0.000155( 10) 6 -0.001565( 24) 1 -0.000080( 37) 0 12 C 10 0.009595( 11) 6 0.144753( 25) 1 -0.014001( 38) 0 13 H 12 0.000047( 12) 10 -0.000406( 26) 6 -0.001342( 39) 0 14 C 12 -0.007878( 13) 10 0.040365( 27) 6 0.068586( 40) 0 15 H 14 0.000826( 14) 12 -0.002464( 28) 10 -0.005623( 41) 0 16 H 14 -0.000608( 15) 12 0.000278( 29) 10 0.000439( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.146119212 RMS 0.036313283 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19959 # 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 -0.177795 1.197120 0.779465 2 1 0 -0.211783 1.227446 1.854274 3 6 0 0.973626 1.379665 0.154468 4 1 0 1.880417 1.608742 0.682447 5 1 0 1.042334 1.391390 -0.913760 6 6 0 -1.352629 0.605033 0.081687 7 1 0 -1.481790 1.007659 -0.914521 8 1 0 -2.275165 0.727739 0.634085 9 1 0 -1.892669 -1.457209 -0.634183 10 6 0 -1.066691 -1.028426 -0.081749 11 1 0 -1.051443 -1.450990 0.914457 12 6 0 0.239436 -1.186266 -0.779473 13 1 0 0.217817 -1.226186 -1.854290 14 6 0 1.384402 -0.967061 -0.154399 15 1 0 2.315117 -0.874526 -0.682330 16 1 0 1.452956 -0.954853 0.913838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.322768 2.077910 0.000000 4 H 2.101209 2.428141 1.074015 0.000000 5 H 2.096060 3.043304 1.070499 1.815902 0.000000 6 C 1.489193 2.197952 2.452920 3.438158 2.710189 7 H 2.146133 3.054088 2.703737 3.770417 2.553126 8 H 2.154162 2.448696 3.348087 4.248219 3.720492 9 H 3.461887 4.028048 4.109194 5.036840 4.099626 10 C 2.546543 3.093220 3.165059 4.027915 3.315982 11 H 2.791769 2.960119 3.562457 4.244007 3.975602 12 C 2.878350 3.600865 2.827593 3.555573 2.703145 13 H 3.600775 4.467472 3.375917 4.151637 2.901057 14 C 2.827762 3.376157 2.402344 2.753380 2.501186 15 H 3.555723 4.151851 2.753398 2.866740 2.609197 16 H 2.703404 2.901415 2.501275 2.609269 3.002263 6 7 8 9 10 6 C 0.000000 7 H 1.082230 0.000000 8 H 1.082253 1.762379 0.000000 9 H 2.248768 2.514555 2.555153 0.000000 10 C 1.666332 2.238629 2.248765 1.082256 0.000000 11 H 2.238627 3.094401 2.514551 1.762381 1.082229 12 C 2.546571 2.791804 3.461904 2.154157 1.489194 13 H 3.093165 2.960049 4.028001 2.448711 2.197947 14 C 3.165210 3.562634 4.109316 3.348079 2.452937 15 H 4.028049 4.244176 5.036952 4.248212 3.438169 16 H 3.316177 3.975813 4.099788 3.720476 2.710208 11 12 13 14 15 11 H 0.000000 12 C 2.146123 0.000000 13 H 3.054099 1.075776 0.000000 14 C 2.703698 1.322768 2.077907 0.000000 15 H 3.770380 2.101206 2.428131 1.074013 0.000000 16 H 2.553070 2.096064 3.043308 1.070504 1.815909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662400 3.9528274 2.4316164 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3455105554 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=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.657545643 A.U. after 11 cycles Convg = 0.1701D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507128 -0.000685485 0.001288667 2 1 -0.000531933 0.000621042 0.000009104 3 6 -0.005012346 0.027356999 0.004872205 4 1 -0.000661427 0.003585783 0.000546819 5 1 0.000219266 0.000437798 0.000569370 6 6 0.002974674 -0.017490747 -0.002886430 7 1 0.000223819 -0.000648455 -0.000138276 8 1 0.000102189 -0.000692615 -0.000281483 9 1 -0.000138558 0.000687121 0.000282269 10 6 -0.003146310 0.017457165 0.002883409 11 1 -0.000009942 0.000686085 0.000138368 12 6 0.000243157 0.000810335 -0.001287585 13 1 -0.000289254 -0.000766415 -0.000008546 14 6 0.004569020 -0.027425027 -0.004869961 15 1 0.000596221 -0.003597427 -0.000547201 16 1 0.000354295 -0.000336158 -0.000570730 ------------------------------------------------------------------- Cartesian Forces: Max 0.027425027 RMS 0.006886890 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000009( 1) 3 C 1 -0.007637( 2) 2 0.001288( 16) 4 H 3 0.000706( 3) 1 -0.002753( 17) 2 -0.005968( 30) 0 5 H 3 -0.000445( 4) 1 0.000323( 18) 2 0.008119( 31) 0 6 C 1 0.008272( 5) 3 0.039553( 19) 5 -0.007082( 32) 0 7 H 6 -0.000026( 6) 1 0.000201( 20) 3 0.001231( 33) 0 8 H 6 -0.000214( 7) 1 0.000835( 21) 3 -0.001059( 34) 0 9 H 6 -0.000693( 8) 1 0.001147( 22) 3 0.000631( 35) 0 10 C 6 0.013777( 9) 1 0.139255( 23) 3 0.061720( 36) 0 11 H 10 -0.000026( 10) 6 -0.001402( 24) 1 -0.000227( 37) 0 12 C 10 0.008260( 11) 6 0.138277( 25) 1 -0.015061( 38) 0 13 H 12 0.000008( 12) 10 -0.000588( 26) 6 -0.001373( 39) 0 14 C 12 -0.007633( 13) 10 0.038705( 27) 6 0.064919( 40) 0 15 H 14 0.000708( 14) 12 -0.002751( 28) 10 -0.005969( 41) 0 16 H 14 -0.000446( 15) 12 0.000322( 29) 10 0.001036( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.139255201 RMS 0.034670295 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51363 # 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 -0.177667 1.196686 0.780755 2 1 0 -0.218141 1.235044 1.855126 3 6 0 0.969075 1.405903 0.159408 4 1 0 1.870653 1.651692 0.689196 5 1 0 1.044211 1.397480 -0.908334 6 6 0 -1.350041 0.590496 0.079048 7 1 0 -1.478591 1.000156 -0.914722 8 1 0 -2.272950 0.720070 0.630033 9 1 0 -1.893196 -1.449234 -0.630128 10 6 0 -1.069196 -1.013878 -0.079112 11 1 0 -1.050985 -1.442847 0.914659 12 6 0 0.239408 -1.185820 -0.780762 13 1 0 0.214419 -1.235507 -1.855141 14 6 0 1.389025 -0.993277 -0.159339 15 1 0 2.320515 -0.918241 -0.689079 16 1 0 1.456783 -0.959935 0.908411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.320932 2.077049 0.000000 4 H 2.100245 2.428178 1.074211 0.000000 5 H 2.094356 3.042471 1.070416 1.816517 0.000000 6 C 1.494765 2.202519 2.459603 3.445473 2.712672 7 H 2.146083 3.052206 2.703600 3.770210 2.553906 8 H 2.154087 2.447098 3.347025 4.247454 3.718738 9 H 3.454638 4.023387 4.119194 5.052020 4.099944 10 C 2.533928 3.085971 3.172819 4.042063 3.311910 11 H 2.783478 2.957906 3.573013 4.261804 3.972482 12 C 2.878997 3.608024 2.851905 3.587926 2.708768 13 H 3.607942 4.478483 3.406605 4.189592 2.918496 14 C 2.852058 3.406826 2.456424 2.819191 2.528954 15 H 3.588069 4.189795 2.819213 2.950690 2.653222 16 H 2.709010 2.918831 2.529042 2.653289 3.004694 6 7 8 9 10 6 C 0.000000 7 H 1.082555 0.000000 8 H 1.082652 1.759467 0.000000 9 H 2.226757 2.500480 2.537340 0.000000 10 C 1.636430 2.218599 2.226765 1.082649 0.000000 11 H 2.218595 3.081841 2.500484 1.759467 1.082556 12 C 2.533954 2.783515 3.454664 2.154083 1.494765 13 H 3.085921 2.957847 4.023354 2.447116 2.202514 14 C 3.172956 3.573178 4.119311 3.347015 2.459617 15 H 4.042189 4.261967 5.052132 4.247445 3.445483 16 H 3.312090 3.972680 4.100100 3.718719 2.712689 11 12 13 14 15 11 H 0.000000 12 C 2.146073 0.000000 13 H 3.052217 1.075817 0.000000 14 C 2.703560 1.320931 2.077046 0.000000 15 H 3.770173 2.100241 2.428168 1.074211 0.000000 16 H 2.553849 2.094357 3.042470 1.070417 1.816520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668790 3.9153234 2.4176879 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1221105966 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=4687208. SCF Done: E(RHF) = -231.661876439 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 -0.000068160 -0.000035511 0.001221105 2 1 -0.000567300 0.000582516 -0.000018878 3 6 -0.004700015 0.024550782 0.004754240 4 1 -0.000875550 0.003506250 0.000504535 5 1 0.000257243 0.000722071 0.000494211 6 6 0.002745874 -0.011755393 -0.002078456 7 1 0.000247868 -0.000447457 -0.000211890 8 1 0.000050859 -0.000469003 -0.000228491 9 1 -0.000113060 0.000456524 0.000227169 10 6 -0.001411203 0.011988583 0.002079247 11 1 0.000080582 0.000505172 0.000211269 12 6 -0.000077216 0.000004707 -0.001220749 13 1 -0.000335687 -0.000741894 0.000019172 14 6 0.003911828 -0.024682044 -0.004755311 15 1 0.000367272 -0.003594863 -0.000504651 16 1 0.000486664 -0.000590440 -0.000492522 ------------------------------------------------------------------- Cartesian Forces: Max 0.024682044 RMS 0.005824532 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000019( 1) 3 C 1 -0.007405( 2) 2 0.001272( 16) 4 H 3 0.000488( 3) 1 -0.002899( 17) 2 -0.005910( 30) 0 5 H 3 -0.000304( 4) 1 0.000325( 18) 2 0.007546( 31) 0 6 C 1 0.007127( 5) 3 0.037205( 19) 5 -0.006045( 32) 0 7 H 6 0.000085( 6) 1 -0.000029( 20) 3 0.000972( 33) 0 8 H 6 -0.000148( 7) 1 0.000646( 21) 3 -0.000693( 34) 0 9 H 6 -0.000469( 8) 1 0.000783( 22) 3 0.000581( 35) 0 10 C 6 0.017798( 9) 1 0.130242( 23) 3 0.057155( 36) 0 11 H 10 0.000085( 10) 6 -0.001051( 24) 1 -0.000356( 37) 0 12 C 10 0.007116( 11) 6 0.129590( 25) 1 -0.015946( 38) 0 13 H 12 -0.000019( 12) 10 -0.000682( 26) 6 -0.001329( 39) 0 14 C 12 -0.007401( 13) 10 0.036281( 27) 6 0.059925( 40) 0 15 H 14 0.000489( 14) 12 -0.002897( 28) 10 -0.005910( 41) 0 16 H 14 -0.000303( 15) 12 0.000325( 29) 10 0.001499( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.130241737 RMS 0.032472786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82753 # 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 -0.178100 1.197044 0.782188 2 1 0 -0.225684 1.243144 1.855984 3 6 0 0.964065 1.432953 0.164824 4 1 0 1.858484 1.699232 0.697283 5 1 0 1.046723 1.407655 -0.902061 6 6 0 -1.347391 0.579929 0.076804 7 1 0 -1.474605 0.994259 -0.915504 8 1 0 -2.271041 0.714528 0.626011 9 1 0 -1.893283 -1.443390 -0.626111 10 6 0 -1.070296 -1.003040 -0.076869 11 1 0 -1.049247 -1.435946 0.915440 12 6 0 0.239122 -1.186310 -0.782194 13 1 0 0.210076 -1.245707 -1.855998 14 6 0 1.393495 -1.020415 -0.164755 15 1 0 2.325212 -0.967085 -0.697165 16 1 0 1.462593 -0.968633 0.902142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.319595 2.076428 0.000000 4 H 2.099303 2.427831 1.074431 0.000000 5 H 2.093142 3.041857 1.070381 1.817106 0.000000 6 C 1.498547 2.205348 2.465406 3.451879 2.715712 7 H 2.145742 3.050064 2.703086 3.769290 2.555029 8 H 2.153513 2.444535 3.345854 4.245904 3.717928 9 H 3.449211 4.019843 4.130783 5.069832 4.104661 10 C 2.524751 3.081336 3.182939 4.059475 3.312727 11 H 2.776561 2.956416 3.584331 4.281568 3.972714 12 C 2.881275 3.616390 2.878008 3.624574 2.719420 13 H 3.616316 4.490331 3.439105 4.231921 2.941140 14 C 2.878148 3.439306 2.512378 2.890640 2.561131 15 H 3.624709 4.232110 2.890662 3.044925 2.704793 16 H 2.719635 2.941436 2.561207 2.704847 3.012447 6 7 8 9 10 6 C 0.000000 7 H 1.082833 0.000000 8 H 1.082993 1.757506 0.000000 9 H 2.210408 2.490215 2.523315 0.000000 10 C 1.614369 2.203628 2.210400 1.082997 0.000000 11 H 2.203622 3.072325 2.490198 1.757507 1.082833 12 C 2.524778 2.776602 3.449224 2.153510 1.498548 13 H 3.081295 2.956371 4.019805 2.444549 2.205343 14 C 3.183066 3.584485 4.130879 3.345844 2.465420 15 H 4.059593 4.281723 5.069927 4.245894 3.451889 16 H 3.312889 3.972897 4.104790 3.717910 2.715727 11 12 13 14 15 11 H 0.000000 12 C 2.145733 0.000000 13 H 3.050074 1.075838 0.000000 14 C 2.703049 1.319595 2.076425 0.000000 15 H 3.769256 2.099300 2.427823 1.074430 0.000000 16 H 2.554974 2.093145 3.041859 1.070386 1.817113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700643 3.8669974 2.4004878 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8020474927 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=4687208. SCF Done: E(RHF) = -231.665617468 A.U. after 11 cycles Convg = 0.1812D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481775 0.000822394 0.001218524 2 1 -0.000551250 0.000530734 -0.000021397 3 6 -0.004288497 0.021748982 0.004685985 4 1 -0.001055067 0.003226596 0.000434206 5 1 0.000251797 0.000916513 0.000387252 6 6 0.002409105 -0.007156650 -0.001512390 7 1 0.000261181 -0.000272033 -0.000224095 8 1 0.000033899 -0.000251915 -0.000205095 9 1 -0.000052706 0.000250116 0.000206030 10 6 -0.000166856 0.007545939 0.001509920 11 1 0.000153273 0.000344531 0.000224082 12 6 -0.000175436 -0.000941664 -0.001217891 13 1 -0.000338288 -0.000687323 0.000021652 14 6 0.003349220 -0.021907228 -0.004683042 15 1 0.000103793 -0.003393131 -0.000434300 16 1 0.000547606 -0.000775861 -0.000389443 ------------------------------------------------------------------- Cartesian Forces: Max 0.021907228 RMS 0.004952060 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000021( 1) 3 C 1 -0.007090( 2) 2 0.001131( 16) 4 H 3 0.000229( 3) 1 -0.002898( 17) 2 -0.005518( 30) 0 5 H 3 -0.000155( 4) 1 0.000264( 18) 2 0.006516( 31) 0 6 C 1 0.006244( 5) 3 0.034324( 19) 5 -0.004728( 32) 0 7 H 6 0.000133( 6) 1 -0.000217( 20) 3 0.000719( 33) 0 8 H 6 -0.000127( 7) 1 0.000478( 21) 3 -0.000334( 34) 0 9 H 6 -0.000285( 8) 1 0.000257( 22) 3 0.000569( 35) 0 10 C 6 0.020557( 9) 1 0.120096( 23) 3 0.051968( 36) 0 11 H 10 0.000133( 10) 6 -0.000718( 24) 1 -0.000449( 37) 0 12 C 10 0.006235( 11) 6 0.119635( 25) 1 -0.016589( 38) 0 13 H 12 -0.000022( 12) 10 -0.000688( 26) 6 -0.001232( 39) 0 14 C 12 -0.007085( 13) 10 0.033418( 27) 6 0.054192( 40) 0 15 H 14 0.000230( 14) 12 -0.002896( 28) 10 -0.005519( 41) 0 16 H 14 -0.000157( 15) 12 0.000264( 29) 10 0.001788( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.120095741 RMS 0.029958423 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 3.14137 # 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 -0.179037 1.198594 0.783835 2 1 0 -0.234003 1.251541 1.856959 3 6 0 0.958659 1.460352 0.170731 4 1 0 1.844364 1.748849 0.706459 5 1 0 1.049553 1.421544 -0.895117 6 6 0 -1.344725 0.572953 0.074857 7 1 0 -1.469879 0.990042 -0.916780 8 1 0 -2.269438 0.711344 0.621896 9 1 0 -1.892862 -1.439830 -0.621994 10 6 0 -1.070158 -0.995577 -0.074923 11 1 0 -1.046234 -1.430378 0.916715 12 6 0 0.238765 -1.188090 -0.783840 13 1 0 0.205103 -1.256435 -1.856974 14 6 0 1.397712 -1.048015 -0.170661 15 1 0 2.328780 -1.018549 -0.706340 16 1 0 1.469967 -0.980734 0.895194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.318622 2.075912 0.000000 4 H 2.098313 2.427051 1.074573 0.000000 5 H 2.092372 3.041438 1.070421 1.817663 0.000000 6 C 1.500968 2.206824 2.470273 3.457158 2.719103 7 H 2.145194 3.047852 2.702160 3.767612 2.556208 8 H 2.152537 2.441350 3.344425 4.243458 3.717717 9 H 3.445988 4.017524 4.143748 5.089138 4.113376 10 C 2.519116 3.079101 3.195001 4.078832 3.317886 11 H 2.771495 2.955752 3.596166 4.302006 3.975993 12 C 2.885901 3.626173 2.905805 3.663953 2.734950 13 H 3.626100 4.502894 3.472804 4.276693 2.968137 14 C 2.905934 3.472995 2.569285 2.965011 2.597070 15 H 3.664081 4.276876 2.965035 3.144702 2.761541 16 H 2.735157 2.968427 2.597149 2.761597 3.025376 6 7 8 9 10 6 C 0.000000 7 H 1.083037 0.000000 8 H 1.083282 1.756272 0.000000 9 H 2.199398 2.483967 2.513290 0.000000 10 C 1.599408 2.193440 2.199411 1.083278 0.000000 11 H 2.193435 3.065879 2.483973 1.756273 1.083038 12 C 2.519142 2.771533 3.446017 2.152534 1.500968 13 H 3.079058 2.955704 4.017500 2.441365 2.206817 14 C 3.195118 3.596310 4.143849 3.344413 2.470283 15 H 4.078944 4.302154 5.089239 4.243449 3.457166 16 H 3.318040 3.976167 4.113511 3.717695 2.719115 11 12 13 14 15 11 H 0.000000 12 C 2.145184 0.000000 13 H 3.047860 1.075835 0.000000 14 C 2.702122 1.318623 2.075911 0.000000 15 H 3.767576 2.098312 2.427047 1.074573 0.000000 16 H 2.556152 2.092370 3.041434 1.070418 1.817664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757873 3.8096090 2.3804458 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3920126534 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=4687208. SCF Done: E(RHF) = -231.668867738 A.U. after 10 cycles Convg = 0.9532D-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 -0.000769594 0.001665817 0.001229853 2 1 -0.000504622 0.000476963 0.000001095 3 6 -0.003840192 0.019117445 0.004593602 4 1 -0.001137965 0.002842763 0.000372252 5 1 0.000207096 0.001024531 0.000285674 6 6 0.002108368 -0.004082480 -0.001179401 7 1 0.000263682 -0.000142235 -0.000217264 8 1 0.000036840 -0.000102751 -0.000212419 9 1 -0.000002006 0.000106239 0.000210617 10 6 0.000596004 0.004557109 0.001181777 11 1 0.000198882 0.000223097 0.000216530 12 6 -0.000158739 -0.001830488 -0.001228736 13 1 -0.000312363 -0.000621090 -0.000001714 14 6 0.002877487 -0.019283086 -0.004597660 15 1 -0.000105266 -0.003059548 -0.000372090 16 1 0.000542389 -0.000892285 -0.000282115 ------------------------------------------------------------------- Cartesian Forces: Max 0.019283086 RMS 0.004281960 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 C 1 -0.006686( 2) 2 0.000929( 16) 4 H 3 0.000026( 3) 1 -0.002770( 17) 2 -0.004921( 30) 0 5 H 3 -0.000032( 4) 1 0.000146( 18) 2 0.005283( 31) 0 6 C 1 0.005571( 5) 3 0.031226( 19) 5 -0.003362( 32) 0 7 H 6 0.000153( 6) 1 -0.000342( 20) 3 0.000518( 33) 0 8 H 6 -0.000137( 7) 1 0.000388( 21) 3 -0.000081( 34) 0 9 H 6 -0.000164( 8) 1 -0.000175( 22) 3 0.000609( 35) 0 10 C 6 0.021666( 9) 1 0.109446( 23) 3 0.046625( 36) 0 11 H 10 0.000153( 10) 6 -0.000463( 24) 1 -0.000498( 37) 0 12 C 10 0.005564( 11) 6 0.109144( 25) 1 -0.016924( 38) 0 13 H 12 0.000001( 12) 10 -0.000635( 26) 6 -0.001113( 39) 0 14 C 12 -0.006683( 13) 10 0.030396( 27) 6 0.048283( 40) 0 15 H 14 0.000026( 14) 12 -0.002769( 28) 10 -0.004921( 41) 0 16 H 14 -0.000029( 15) 12 0.000147( 29) 10 0.001918( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.109446395 RMS 0.027304663 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.45532 # 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 -0.180420 1.201508 0.785731 2 1 0 -0.242784 1.260068 1.858154 3 6 0 0.952958 1.487730 0.177120 4 1 0 1.828943 1.798451 0.716446 5 1 0 1.052298 1.438592 -0.887625 6 6 0 -1.341978 0.568548 0.073007 7 1 0 -1.464449 0.987218 -0.918520 8 1 0 -2.268080 0.709931 0.617376 9 1 0 -1.892061 -1.438070 -0.617483 10 6 0 -1.069074 -0.990501 -0.073074 11 1 0 -1.042098 -1.425881 0.918454 12 6 0 0.238453 -1.191305 -0.785734 13 1 0 0.199743 -1.267462 -1.858168 14 6 0 1.401644 -1.075699 -0.177052 15 1 0 2.331119 -1.070434 -0.716326 16 1 0 1.478330 -0.995813 0.887711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.317905 2.075452 0.000000 4 H 2.097303 2.425985 1.074602 0.000000 5 H 2.091870 3.041120 1.070498 1.818163 0.000000 6 C 1.502608 2.207527 2.474362 3.461418 2.722563 7 H 2.144557 3.045789 2.700889 3.765321 2.557090 8 H 2.151352 2.438033 3.342736 4.240317 3.717645 9 H 3.444720 4.016073 4.157624 5.108846 4.125217 10 C 2.516378 3.078548 3.208246 4.098792 3.326290 11 H 2.768263 2.955717 3.608178 4.322036 3.981660 12 C 2.893183 3.637439 2.935104 3.704705 2.754829 13 H 3.637380 4.516114 3.507252 4.322354 2.998588 14 C 2.935226 3.507423 2.626390 3.040010 2.636023 15 H 3.704824 4.322518 3.040029 3.245846 2.821336 16 H 2.755009 2.998832 2.636084 2.821378 3.042967 6 7 8 9 10 6 C 0.000000 7 H 1.083241 0.000000 8 H 1.083508 1.755473 0.000000 9 H 2.192233 2.481027 2.506028 0.000000 10 C 1.589481 2.186886 2.192214 1.083516 0.000000 11 H 2.186882 3.062009 2.481002 1.755473 1.083240 12 C 2.516402 2.768297 3.444724 2.151346 1.502609 13 H 3.078518 2.955682 4.016037 2.438042 2.207525 14 C 3.208355 3.608309 4.157699 3.342722 2.474373 15 H 4.098896 4.322170 5.108922 4.240303 3.461427 16 H 3.326426 3.981813 4.125316 3.717625 2.722574 11 12 13 14 15 11 H 0.000000 12 C 2.144549 0.000000 13 H 3.045799 1.075831 0.000000 14 C 2.700859 1.317905 2.075449 0.000000 15 H 3.765294 2.097302 2.425981 1.074601 0.000000 16 H 2.557042 2.091873 3.041123 1.070506 1.818173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838319 3.7460160 2.3583473 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9149548583 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=4687208. SCF Done: E(RHF) = -231.671716621 A.U. after 10 cycles Convg = 0.8815D-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 -0.000984511 0.002298731 0.001224028 2 1 -0.000448648 0.000426347 0.000032274 3 6 -0.003417068 0.016744907 0.004462356 4 1 -0.001116803 0.002438781 0.000336427 5 1 0.000147750 0.001054392 0.000175525 6 6 0.001909212 -0.002213074 -0.001032710 7 1 0.000263511 -0.000095912 -0.000182181 8 1 0.000036479 -0.000020988 -0.000229413 9 1 0.000029700 0.000036270 0.000231610 10 6 0.001042348 0.002725240 0.001029217 11 1 0.000215413 0.000179856 0.000182383 12 6 -0.000146223 -0.002499912 -0.001224708 13 1 -0.000277654 -0.000554175 -0.000031811 14 6 0.002471368 -0.016905260 -0.004456170 15 1 -0.000221768 -0.002672962 -0.000336522 16 1 0.000496892 -0.000942241 -0.000180305 ------------------------------------------------------------------- Cartesian Forces: Max 0.016905260 RMS 0.003754133 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000032( 1) 3 C 1 -0.006216( 2) 2 0.000716( 16) 4 H 3 -0.000084( 3) 1 -0.002563( 17) 2 -0.004250( 30) 0 5 H 3 0.000080( 4) 1 0.000020( 18) 2 0.004022( 31) 0 6 C 1 0.004992( 5) 3 0.028151( 19) 5 -0.002109( 32) 0 7 H 6 0.000129( 6) 1 -0.000385( 20) 3 0.000433( 33) 0 8 H 6 -0.000147( 7) 1 0.000361( 21) 3 0.000065( 34) 0 9 H 6 -0.000113( 8) 1 -0.000445( 22) 3 0.000679( 35) 0 10 C 6 0.021417( 9) 1 0.098771( 23) 3 0.041423( 36) 0 11 H 10 0.000129( 10) 6 -0.000357( 24) 1 -0.000512( 37) 0 12 C 10 0.004986( 11) 6 0.098603( 25) 1 -0.016943( 38) 0 13 H 12 0.000032( 12) 10 -0.000564( 26) 6 -0.000993( 39) 0 14 C 12 -0.006210( 13) 10 0.027414( 27) 6 0.042597( 40) 0 15 H 14 -0.000083( 14) 12 -0.002562( 28) 10 -0.004251( 41) 0 16 H 14 0.000076( 15) 12 0.000019( 29) 10 0.001916( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.098770921 RMS 0.024641413 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 3.76943 # 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 -0.182234 1.205724 0.787873 2 1 0 -0.251904 1.268737 1.859613 3 6 0 0.947051 1.514910 0.183974 4 1 0 1.812767 1.846949 0.727052 5 1 0 1.054676 1.458048 -0.879792 6 6 0 -1.339065 0.565900 0.071119 7 1 0 -1.458299 0.984934 -0.920731 8 1 0 -2.266929 0.709603 0.612194 9 1 0 -1.891098 -1.437318 -0.612295 10 6 0 -1.067232 -0.987024 -0.071186 11 1 0 -1.037088 -1.421650 0.920663 12 6 0 0.238178 -1.195890 -0.787878 13 1 0 0.194104 -1.278713 -1.859629 14 6 0 1.405317 -1.103263 -0.183902 15 1 0 2.332373 -1.121533 -0.726933 16 1 0 1.487179 -1.013331 0.879864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.317412 2.075057 0.000000 4 H 2.096401 2.424848 1.074545 0.000000 5 H 2.091584 3.040943 1.070708 1.818762 0.000000 6 C 1.503785 2.207853 2.477838 3.464878 2.725832 7 H 2.143925 3.044051 2.699436 3.762729 2.557452 8 H 2.150106 2.434957 3.340892 4.236823 3.717426 9 H 3.444758 4.014976 4.171904 5.128243 4.139117 10 C 2.515819 3.079156 3.222129 4.118613 3.336872 11 H 2.766135 2.955727 3.619793 4.340840 3.988706 12 C 2.903014 3.650175 2.965709 3.746093 2.778220 13 H 3.650112 4.530031 3.542254 4.368151 3.031588 14 C 2.965820 3.542418 2.683313 3.114419 2.677224 15 H 3.746200 4.368306 3.114434 3.346035 2.882727 16 H 2.778418 3.031856 2.677312 2.882804 3.064500 6 7 8 9 10 6 C 0.000000 7 H 1.083315 0.000000 8 H 1.083672 1.754864 0.000000 9 H 2.187390 2.479870 2.499979 0.000000 10 C 1.582945 2.182494 2.187424 1.083661 0.000000 11 H 2.182491 3.059378 2.479899 1.754862 1.083316 12 C 2.515845 2.766167 3.444803 2.150101 1.503785 13 H 3.079121 2.955683 4.014971 2.434967 2.207845 14 C 3.222231 3.619915 4.172007 3.340878 2.477845 15 H 4.118710 4.340963 5.128343 4.236811 3.464882 16 H 3.337019 3.988865 4.139260 3.717400 2.725840 11 12 13 14 15 11 H 0.000000 12 C 2.143918 0.000000 13 H 3.044058 1.075849 0.000000 14 C 2.699403 1.317414 2.075061 0.000000 15 H 3.762700 2.096400 2.424850 1.074546 0.000000 16 H 2.557403 2.091577 3.040936 1.070695 1.818752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939997 3.6786635 2.3348838 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3940082724 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=4687208. SCF Done: E(RHF) = -231.674225913 A.U. after 10 cycles Convg = 0.8176D-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 -0.001102010 0.002704511 0.001178595 2 1 -0.000399633 0.000372612 0.000047972 3 6 -0.003080911 0.014623553 0.004221494 4 1 -0.001025520 0.002055354 0.000318720 5 1 0.000092540 0.001041658 0.000145830 6 6 0.001822237 -0.001240340 -0.000971521 7 1 0.000254998 -0.000038592 -0.000199311 8 1 0.000022880 0.000022250 -0.000243952 9 1 0.000024596 -0.000020316 0.000239855 10 6 0.001291797 0.001790117 0.000976615 11 1 0.000225788 0.000122662 0.000198606 12 6 -0.000117543 -0.002918332 -0.001176366 13 1 -0.000248579 -0.000486691 -0.000048558 14 6 0.002065143 -0.014801386 -0.004234306 15 1 -0.000266438 -0.002281188 -0.000318864 16 1 0.000440654 -0.000945871 -0.000134808 ------------------------------------------------------------------- Cartesian Forces: Max 0.014801386 RMS 0.003316020 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000048( 1) 3 C 1 -0.005752( 2) 2 0.000545( 16) 4 H 3 -0.000123( 3) 1 -0.002313( 17) 2 -0.003587( 30) 0 5 H 3 0.000105( 4) 1 -0.000088( 18) 2 0.002900( 31) 0 6 C 1 0.004445( 5) 3 0.025221( 19) 5 -0.001034( 32) 0 7 H 6 0.000159( 6) 1 -0.000423( 20) 3 0.000345( 33) 0 8 H 6 -0.000143( 7) 1 0.000370( 21) 3 0.000149( 34) 0 9 H 6 -0.000062( 8) 1 -0.000524( 22) 3 0.000755( 35) 0 10 C 6 0.020228( 9) 1 0.088289( 23) 3 0.036593( 36) 0 11 H 10 0.000158( 10) 6 -0.000249( 24) 1 -0.000516( 37) 0 12 C 10 0.004440( 11) 6 0.088337( 25) 1 -0.016657( 38) 0 13 H 12 0.000048( 12) 10 -0.000505( 26) 6 -0.000872( 39) 0 14 C 12 -0.005751( 13) 10 0.024565( 27) 6 0.037349( 40) 0 15 H 14 -0.000122( 14) 12 -0.002313( 28) 10 -0.003587( 41) 0 16 H 14 0.000115( 15) 12 -0.000085( 29) 10 0.001858( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.088337472 RMS 0.022047917 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08365 # 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 -0.184405 1.211069 0.790221 2 1 0 -0.261337 1.277209 1.861298 3 6 0 0.940952 1.541811 0.191278 4 1 0 1.796272 1.893409 0.738257 5 1 0 1.056615 1.479688 -0.871477 6 6 0 -1.335886 0.564181 0.068966 7 1 0 -1.451387 0.983271 -0.923515 8 1 0 -2.265958 0.710002 0.606074 9 1 0 -1.890041 -1.437450 -0.606194 10 6 0 -1.064836 -0.984327 -0.069035 11 1 0 -1.031170 -1.417734 0.923446 12 6 0 0.237949 -1.201658 -0.790220 13 1 0 0.188119 -1.289921 -1.861309 14 6 0 1.408713 -1.130634 -0.191212 15 1 0 2.332639 -1.170846 -0.738136 16 1 0 1.496332 -1.032950 0.871582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.317024 2.074724 0.000000 4 H 2.095559 2.423773 1.074420 0.000000 5 H 2.091298 3.040733 1.070834 1.819204 0.000000 6 C 1.504853 2.208057 2.480870 3.467739 2.728855 7 H 2.143368 3.042663 2.697780 3.759937 2.557188 8 H 2.148917 2.432246 3.338898 4.233159 3.716863 9 H 3.445842 4.013797 4.186464 5.146948 4.154859 10 C 2.516594 3.079990 3.236097 4.137514 3.349005 11 H 2.765026 2.955491 3.631012 4.358026 3.996955 12 C 2.915035 3.663962 2.997361 3.787354 2.804716 13 H 3.663923 4.544223 3.577509 4.413330 3.066721 14 C 2.997467 3.577649 2.739902 3.187311 2.720388 15 H 3.787467 4.413472 3.187336 3.443411 2.944715 16 H 2.804838 3.066883 2.720415 2.944709 3.089491 6 7 8 9 10 6 C 0.000000 7 H 1.083511 0.000000 8 H 1.083874 1.754379 0.000000 9 H 2.183909 2.480524 2.494486 0.000000 10 C 1.578097 2.179679 2.183854 1.083893 0.000000 11 H 2.179673 3.058213 2.480461 1.754379 1.083509 12 C 2.516614 2.765056 3.445814 2.148908 1.504855 13 H 3.079975 2.955476 4.013747 2.432248 2.208060 14 C 3.236189 3.631120 4.186504 3.338881 2.480882 15 H 4.137609 4.358146 5.146998 4.233145 3.467754 16 H 3.349101 3.997069 4.154901 3.716849 2.728865 11 12 13 14 15 11 H 0.000000 12 C 2.143363 0.000000 13 H 3.042674 1.075873 0.000000 14 C 2.697762 1.317021 2.074715 0.000000 15 H 3.759923 2.095564 2.423770 1.074422 0.000000 16 H 2.557150 2.091310 3.040747 1.070864 1.819235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061379 3.6096352 2.3107257 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8513914481 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=4687208. SCF Done: E(RHF) = -231.676439040 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001230507 0.002809683 0.001091729 2 1 -0.000349839 0.000318018 0.000062468 3 6 -0.002772564 0.012762686 0.004008436 4 1 -0.000890334 0.001737778 0.000325092 5 1 0.000050811 0.000979335 0.000039191 6 6 0.001735633 -0.000532853 -0.000965353 7 1 0.000262159 -0.000092701 -0.000154622 8 1 0.000039897 0.000024551 -0.000271941 9 1 0.000052465 0.000002185 0.000278223 10 6 0.001450655 0.001081038 0.000955993 11 1 0.000216154 0.000176232 0.000155954 12 6 -0.000204866 -0.003064239 -0.001095430 13 1 -0.000222528 -0.000418449 -0.000061258 14 6 0.001730972 -0.012938389 -0.003983342 15 1 -0.000248393 -0.001936747 -0.000324278 16 1 0.000380285 -0.000908127 -0.000060862 ------------------------------------------------------------------- Cartesian Forces: Max 0.012938389 RMS 0.002933786 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000062( 1) 3 C 1 -0.005249( 2) 2 0.000370( 16) 4 H 3 -0.000095( 3) 1 -0.002075( 17) 2 -0.003011( 30) 0 5 H 3 0.000192( 4) 1 -0.000154( 18) 2 0.001867( 31) 0 6 C 1 0.003875( 5) 3 0.022531( 19) 5 -0.000162( 32) 0 7 H 6 0.000103( 6) 1 -0.000386( 20) 3 0.000415( 33) 0 8 H 6 -0.000172( 7) 1 0.000398( 21) 3 0.000161( 34) 0 9 H 6 -0.000101( 8) 1 -0.000666( 22) 3 0.000819( 35) 0 10 C 6 0.018662( 9) 1 0.078502( 23) 3 0.032164( 36) 0 11 H 10 0.000104( 10) 6 -0.000337( 24) 1 -0.000509( 37) 0 12 C 10 0.003872( 11) 6 0.078543( 25) 1 -0.016136( 38) 0 13 H 12 0.000061( 12) 10 -0.000452( 26) 6 -0.000750( 39) 0 14 C 12 -0.005240( 13) 10 0.021951( 27) 6 0.032607( 40) 0 15 H 14 -0.000096( 14) 12 -0.002074( 28) 10 -0.003012( 41) 0 16 H 14 0.000173( 15) 12 -0.000159( 29) 10 0.001721( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.078542598 RMS 0.019608505 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39793 # 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 -0.187009 1.217249 0.792699 2 1 0 -0.271046 1.285539 1.863153 3 6 0 0.934736 1.568402 0.198968 4 1 0 1.779616 1.938300 0.749939 5 1 0 1.058047 1.502539 -0.863149 6 6 0 -1.332424 0.563522 0.066613 7 1 0 -1.443581 0.980906 -0.926930 8 1 0 -2.265099 0.710511 0.598936 9 1 0 -1.889082 -1.437480 -0.599030 10 6 0 -1.061789 -0.982537 -0.066680 11 1 0 -1.024607 -1.412879 0.926862 12 6 0 0.237602 -1.208354 -0.792709 13 1 0 0.181794 -1.301000 -1.863171 14 6 0 1.411901 -1.157753 -0.198889 15 1 0 2.332210 -1.218691 -0.749824 16 1 0 1.505476 -1.054106 0.863185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075917 0.000000 3 C 1.316866 2.074471 0.000000 4 H 2.095079 2.422924 1.074345 0.000000 5 H 2.091264 3.040772 1.071278 1.820055 0.000000 6 C 1.505501 2.208027 2.483407 3.470121 2.731402 7 H 2.142884 3.041742 2.696143 3.757325 2.556230 8 H 2.147739 2.430050 3.336899 4.229656 3.715952 9 H 3.446962 4.011884 4.200723 5.164780 4.171216 10 C 2.518498 3.081184 3.250226 4.155928 3.362093 11 H 2.763539 2.953973 3.641001 4.373257 4.005153 12 C 2.928714 3.678563 3.029818 3.828708 2.833202 13 H 3.678483 4.558589 3.612866 4.458076 3.102852 14 C 3.029917 3.613032 2.796051 3.258993 2.764708 15 H 3.828792 4.458224 3.258992 3.538537 3.006897 16 H 2.833465 3.103208 2.764864 3.007070 3.117187 6 7 8 9 10 6 C 0.000000 7 H 1.083371 0.000000 8 H 1.083908 1.753930 0.000000 9 H 2.181045 2.480843 2.488047 0.000000 10 C 1.575217 2.177362 2.181149 1.083874 0.000000 11 H 2.177370 3.056516 2.480955 1.753929 1.083375 12 C 2.518523 2.763558 3.447061 2.147742 1.505499 13 H 3.081130 2.953893 4.011911 2.430063 2.208007 14 C 3.250323 3.641110 4.200864 3.336892 2.483409 15 H 4.156007 4.373351 5.164903 4.229648 3.470113 16 H 3.362279 4.005336 4.171442 3.715922 2.731413 11 12 13 14 15 11 H 0.000000 12 C 2.142878 0.000000 13 H 3.041744 1.075912 0.000000 14 C 2.696104 1.316875 2.074492 0.000000 15 H 3.757287 2.095073 2.422933 1.074343 0.000000 16 H 2.556187 2.091240 3.040741 1.071215 1.819994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201975 3.5399546 2.2861930 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2976928726 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=4687208. SCF Done: E(RHF) = -231.678389776 A.U. after 10 cycles Convg = 0.7170D-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 -0.001134659 0.002878099 0.000955644 2 1 -0.000320429 0.000261197 0.000059373 3 6 -0.002591372 0.011070175 0.003616642 4 1 -0.000784628 0.001421908 0.000302855 5 1 0.000015791 0.000950456 0.000170871 6 6 0.001776634 -0.000557391 -0.000985283 7 1 0.000241412 0.000033477 -0.000262277 8 1 -0.000016980 0.000082159 -0.000257812 9 1 -0.000000318 -0.000104998 0.000246200 10 6 0.001479746 0.001141087 0.001003155 11 1 0.000235671 0.000051436 0.000258616 12 6 -0.000084569 -0.003087670 -0.000944316 13 1 -0.000209124 -0.000353968 -0.000062534 14 6 0.001308977 -0.011304202 -0.003673744 15 1 -0.000253353 -0.001603349 -0.000304696 16 1 0.000337201 -0.000878417 -0.000122695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304202 RMS 0.002594977 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000059( 1) 3 C 1 -0.004894( 2) 2 0.000291( 16) 4 H 3 -0.000105( 3) 1 -0.001822( 17) 2 -0.002461( 30) 0 5 H 3 0.000057( 4) 1 -0.000218( 18) 2 0.001088( 31) 0 6 C 1 0.003382( 5) 3 0.020001( 19) 5 0.000615( 32) 0 7 H 6 0.000237( 6) 1 -0.000465( 20) 3 0.000250( 33) 0 8 H 6 -0.000117( 7) 1 0.000391( 21) 3 0.000269( 34) 0 9 H 6 0.000019( 8) 1 -0.000562( 22) 3 0.000878( 35) 0 10 C 6 0.016616( 9) 1 0.068959( 23) 3 0.028227( 36) 0 11 H 10 0.000233( 10) 6 -0.000135( 24) 1 -0.000520( 37) 0 12 C 10 0.003379( 11) 6 0.069353( 25) 1 -0.015371( 38) 0 13 H 12 0.000062( 12) 10 -0.000425( 26) 6 -0.000634( 39) 0 14 C 12 -0.004906( 13) 10 0.019467( 27) 6 0.028383( 40) 0 15 H 14 -0.000102( 14) 12 -0.001823( 28) 10 -0.002460( 41) 0 16 H 14 0.000102( 15) 12 -0.000209( 29) 10 0.001667( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.069353412 RMS 0.017290034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71221 # 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 -0.189745 1.224103 0.795246 2 1 0 -0.281140 1.292923 1.865099 3 6 0 0.928271 1.594631 0.207136 4 1 0 1.763055 1.979849 0.762485 5 1 0 1.059223 1.527891 -0.853738 6 6 0 -1.328539 0.562355 0.063517 7 1 0 -1.434745 0.979697 -0.931186 8 1 0 -2.264458 0.712316 0.590368 9 1 0 -1.887830 -1.439258 -0.590518 10 6 0 -1.058565 -0.980118 -0.063588 11 1 0 -1.016774 -1.408699 0.931114 12 6 0 0.237350 -1.215739 -0.795229 13 1 0 0.174862 -1.311501 -1.865098 14 6 0 1.414713 -1.184613 -0.207089 15 1 0 2.330757 -1.263460 -0.762363 16 1 0 1.515104 -1.077198 0.853924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075953 0.000000 3 C 1.316482 2.074258 0.000000 4 H 2.094195 2.422056 1.074090 0.000000 5 H 2.090779 3.040372 1.071007 1.819842 0.000000 6 C 1.506715 2.208273 2.485842 3.472146 2.734049 7 H 2.142505 3.041073 2.694024 3.754298 2.554680 8 H 2.146704 2.428085 3.334497 4.225769 3.714493 9 H 3.449251 4.009529 4.215586 5.181687 4.190273 10 C 2.520126 3.080737 3.263456 4.171971 3.376311 11 H 2.762984 2.951651 3.650662 4.386130 4.014850 12 C 2.943612 3.693178 3.062725 3.868595 2.864682 13 H 3.693191 4.572235 3.647929 4.501060 3.141193 14 C 3.062821 3.648022 2.851737 3.327948 2.811086 15 H 3.868726 4.501184 3.327999 3.628567 3.068678 16 H 2.864601 3.141089 2.810939 3.068449 3.148083 6 7 8 9 10 6 C 0.000000 7 H 1.083922 0.000000 8 H 1.084438 1.753579 0.000000 9 H 2.178767 2.484489 2.483065 0.000000 10 C 1.571071 2.176031 2.178571 1.084503 0.000000 11 H 2.176000 3.057334 2.484257 1.753579 1.083910 12 C 2.520133 2.763028 3.449104 2.146686 1.506722 13 H 3.080764 2.951714 4.009418 2.428081 2.208301 14 C 3.263519 3.650748 4.215517 3.334465 2.485863 15 H 4.172064 4.386258 5.181658 4.225745 3.472186 16 H 3.376267 4.014853 4.190097 3.714493 2.734049 11 12 13 14 15 11 H 0.000000 12 C 2.142504 0.000000 13 H 3.041093 1.075962 0.000000 14 C 2.694040 1.316458 2.074205 0.000000 15 H 3.754320 2.094209 2.422028 1.074096 0.000000 16 H 2.554653 2.090826 3.040432 1.071151 1.819990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361720 3.4716421 2.2620737 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7613311138 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=4687208. SCF Done: E(RHF) = -231.680107337 A.U. after 10 cycles Convg = 0.6933D-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 -0.001433598 0.002441753 0.000831307 2 1 -0.000251900 0.000197365 0.000061844 3 6 -0.002232030 0.009710620 0.003593264 4 1 -0.000595450 0.001283370 0.000369998 5 1 0.000003613 0.000794190 -0.000241207 6 6 0.001450569 0.000578665 -0.000952289 7 1 0.000291355 -0.000263366 -0.000053259 8 1 0.000180073 -0.000046262 -0.000379908 9 1 0.000176444 0.000146240 0.000401275 10 6 0.001562910 -0.000077744 0.000916319 11 1 0.000189845 0.000342928 0.000061780 12 6 -0.000535466 -0.002797591 -0.000857886 13 1 -0.000178180 -0.000273132 -0.000056365 14 6 0.001228007 -0.009859174 -0.003464518 15 1 -0.000129662 -0.001408767 -0.000364996 16 1 0.000273470 -0.000769095 0.000134643 ------------------------------------------------------------------- Cartesian Forces: Max 0.009859174 RMS 0.002298845 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000062( 1) 3 C 1 -0.004247( 2) 2 0.000039( 16) 4 H 3 0.000046( 3) 1 -0.001679( 17) 2 -0.002145( 30) 0 5 H 3 0.000420( 4) 1 -0.000199( 18) 2 0.000174( 31) 0 6 C 1 0.002760( 5) 3 0.017923( 19) 5 0.001086( 32) 0 7 H 6 -0.000035( 6) 1 -0.000280( 20) 3 0.000658( 33) 0 8 H 6 -0.000346( 7) 1 0.000492( 21) 3 0.000048( 34) 0 9 H 6 -0.000300( 8) 1 -0.001153( 22) 3 0.000917( 35) 0 10 C 6 0.015355( 9) 1 0.061339( 23) 3 0.024816( 36) 0 11 H 10 -0.000026( 10) 6 -0.000628( 24) 1 -0.000499( 37) 0 12 C 10 0.002755( 11) 6 0.060947( 25) 1 -0.014536( 38) 0 13 H 12 0.000056( 12) 10 -0.000362( 26) 6 -0.000489( 39) 0 14 C 12 -0.004209( 13) 10 0.017479( 27) 6 0.024675( 40) 0 15 H 14 0.000040( 14) 12 -0.001675( 28) 10 -0.002145( 41) 0 16 H 14 0.000322( 15) 12 -0.000221( 29) 10 0.001341( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.061339111 RMS 0.015313256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 5.02644 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193275 1.231124 0.797709 2 1 0 -0.291151 1.300239 1.867005 3 6 0 0.921959 1.620553 0.215346 4 1 0 1.746099 2.023208 0.774961 5 1 0 1.059602 1.551713 -0.846135 6 6 0 -1.324569 0.564451 0.060754 7 1 0 -1.424925 0.975129 -0.936135 8 1 0 -2.263601 0.711794 0.580849 9 1 0 -1.887285 -1.437880 -0.580890 10 6 0 -1.054056 -0.980751 -0.060817 11 1 0 -1.008951 -1.401193 0.936069 12 6 0 0.236419 -1.223522 -0.797757 13 1 0 0.167799 -1.321482 -1.867055 14 6 0 1.417604 -1.211142 -0.215218 15 1 0 2.329492 -1.309815 -0.774848 16 1 0 1.523736 -1.100303 0.845983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.317022 2.074178 0.000000 4 H 2.095014 2.421906 1.074480 0.000000 5 H 2.091578 3.041200 1.072579 1.822508 0.000000 6 C 1.505783 2.207233 2.487195 3.473768 2.735216 7 H 2.142127 3.041174 2.692646 3.752560 2.552141 8 H 2.145456 2.427144 3.332751 4.223172 3.712873 9 H 3.448737 4.004638 4.228457 5.197974 4.206206 10 C 2.523966 3.082440 3.278366 4.190843 3.390819 11 H 2.759269 2.946118 3.657705 4.398043 4.021793 12 C 2.958959 3.707918 3.095982 3.910733 2.895151 13 H 3.707713 4.585548 3.682488 4.545132 3.176923 14 C 3.096064 3.682734 2.906810 3.398438 2.856499 15 H 3.910711 4.545276 3.398337 3.721733 3.131461 16 H 2.895860 3.177876 2.857078 3.132221 3.179917 6 7 8 9 10 6 C 0.000000 7 H 1.082828 0.000000 8 H 1.083508 1.753272 0.000000 9 H 2.176622 2.482456 2.472317 0.000000 10 C 1.573406 2.174671 2.177027 1.083380 0.000000 11 H 2.174752 3.053701 2.482951 1.753277 1.082861 12 C 2.523999 2.759216 3.449073 2.145483 1.505770 13 H 3.082264 2.945810 4.004766 2.427166 2.207152 14 C 3.278476 3.657796 4.228792 3.332779 2.487172 15 H 4.190855 4.398026 5.198204 4.223178 3.473690 16 H 3.391287 4.022183 4.206889 3.712814 2.735250 11 12 13 14 15 11 H 0.000000 12 C 2.142117 0.000000 13 H 3.041151 1.075966 0.000000 14 C 2.692537 1.317082 2.074308 0.000000 15 H 3.752438 2.094977 2.421977 1.074459 0.000000 16 H 2.552088 2.091471 3.041062 1.072239 1.822151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536292 3.4024493 2.2374231 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1962260146 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=4687208. SCF Done: E(RHF) = -231.681606741 A.U. after 10 cycles Convg = 0.5167D-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 -0.000428404 0.003014405 0.000597945 2 1 -0.000294311 0.000168653 0.000065905 3 6 -0.002453705 0.008245960 0.002747936 4 1 -0.000724889 0.000742779 0.000134888 5 1 -0.000034576 0.000958702 0.000752970 6 6 0.002065302 -0.002050769 -0.001232824 7 1 0.000172592 0.000431006 -0.000558550 8 1 -0.000346634 0.000385245 -0.000086687 9 1 -0.000241744 -0.000564770 0.000043771 10 6 0.001238348 0.002673890 0.001310453 11 1 0.000296354 -0.000335100 0.000536775 12 6 0.000661112 -0.002954315 -0.000530990 13 1 -0.000199151 -0.000255206 -0.000080106 14 6 0.000409911 -0.008656237 -0.003050695 15 1 -0.000412265 -0.000946633 -0.000149809 16 1 0.000292058 -0.000857610 -0.000500982 ------------------------------------------------------------------- Cartesian Forces: Max 0.008656237 RMS 0.002102002 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000066( 1) 3 C 1 -0.004550( 2) 2 0.000277( 16) 4 H 3 -0.000325( 3) 1 -0.001267( 17) 2 -0.001379( 30) 0 5 H 3 -0.000508( 4) 1 -0.000326( 18) 2 -0.000104( 31) 0 6 C 1 0.002698( 5) 3 0.015407( 19) 5 0.002054( 32) 0 7 H 6 0.000616( 6) 1 -0.000709( 20) 3 -0.000290( 33) 0 8 H 6 0.000247( 7) 1 0.000217( 21) 3 0.000803( 34) 0 9 H 6 0.000560( 8) 1 0.000052( 22) 3 0.000942( 35) 0 10 C 6 0.011763( 9) 1 0.051385( 23) 3 0.021420( 36) 0 11 H 10 0.000592( 10) 6 0.000511( 24) 1 -0.000550( 37) 0 12 C 10 0.002697( 11) 6 0.053109( 25) 1 -0.013414( 38) 0 13 H 12 0.000080( 12) 10 -0.000405( 26) 6 -0.000457( 39) 0 14 C 12 -0.004637( 13) 10 0.014923( 27) 6 0.021361( 40) 0 15 H 14 -0.000302( 14) 12 -0.001277( 28) 10 -0.001381( 41) 0 16 H 14 -0.000275( 15) 12 -0.000274( 29) 10 0.001758( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.053109079 RMS 0.013120868 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 -0.192840 1.231434 0.797654 2 1 0 -0.291160 1.299673 1.866985 3 6 0 0.921627 1.620374 0.215477 4 1 0 1.746057 2.020194 0.775146 5 1 0 1.059442 1.554426 -0.844617 6 6 0 -1.324300 0.562333 0.060295 7 1 0 -1.424967 0.977467 -0.936288 8 1 0 -2.263914 0.714434 0.580757 9 1 0 -1.886630 -1.440993 -0.580899 10 6 0 -1.054574 -0.978658 -0.060358 11 1 0 -1.008315 -1.403304 0.936210 12 6 0 0.236935 -1.223676 -0.797649 13 1 0 0.167736 -1.321141 -1.867003 14 6 0 1.417204 -1.211101 -0.215431 15 1 0 2.328473 -1.307135 -0.775037 16 1 0 1.524338 -1.102131 0.844871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.316146 2.073928 0.000000 4 H 2.093316 2.421057 1.073672 0.000000 5 H 2.090356 3.040034 1.071047 1.819893 0.000000 6 C 1.507182 2.207981 2.487513 3.473250 2.735936 7 H 2.142240 3.040999 2.691913 3.751224 2.552171 8 H 2.145619 2.426654 3.331941 4.221690 3.712409 9 H 3.451260 4.006109 4.229951 5.197604 4.209682 10 C 2.522553 3.080299 3.276647 4.187447 3.391259 11 H 2.761528 2.947327 3.658792 4.396913 4.024317 12 C 2.959267 3.707620 3.095779 3.908174 2.897684 13 H 3.707566 4.584966 3.682062 4.542749 3.179512 14 C 3.095894 3.682248 2.906635 3.395682 2.858672 15 H 3.908287 4.542929 3.395680 3.716638 3.131104 16 H 2.897663 3.179530 2.858571 3.130964 3.182419 6 7 8 9 10 6 C 0.000000 7 H 1.084273 0.000000 8 H 1.084846 1.753410 0.000000 9 H 2.177305 2.487646 2.477428 0.000000 10 C 1.569064 2.175056 2.177175 1.084911 0.000000 11 H 2.175041 3.057437 2.487507 1.753418 1.084257 12 C 2.522568 2.761552 3.451162 2.145631 1.507192 13 H 3.080279 2.947292 4.005997 2.426694 2.208008 14 C 3.276727 3.658880 4.229921 3.331926 2.487522 15 H 4.187534 4.397013 5.197590 4.221694 3.473280 16 H 3.391274 4.024383 4.209575 3.712458 2.735959 11 12 13 14 15 11 H 0.000000 12 C 2.142237 0.000000 13 H 3.041028 1.076014 0.000000 14 C 2.691907 1.316119 2.073878 0.000000 15 H 3.751236 2.093325 2.421027 1.073682 0.000000 16 H 2.552133 2.090466 3.040163 1.071257 1.820099 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6546663 3.4039743 2.2382225 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2353310272 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=4687208. SCF Done: E(RHF) = -231.681615075 A.U. after 9 cycles Convg = 0.6199D-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 -0.001561194 0.002036466 0.000837326 2 1 -0.000211384 0.000142651 0.000055924 3 6 -0.002007317 0.008577329 0.003220541 4 1 -0.000294724 0.001151020 0.000488093 5 1 0.000022032 0.000660203 -0.000411771 6 6 0.001122487 0.000803042 -0.001176677 7 1 0.000325470 -0.000357388 0.000107501 8 1 0.000342869 -0.000136345 -0.000466648 9 1 0.000304177 0.000276984 0.000487288 10 6 0.001315793 -0.000396916 0.001138171 11 1 0.000188948 0.000442755 -0.000096571 12 6 -0.000802340 -0.002451545 -0.000858678 13 1 -0.000157791 -0.000210879 -0.000051491 14 6 0.001068752 -0.008710170 -0.003048948 15 1 0.000106833 -0.001183570 -0.000479553 16 1 0.000237388 -0.000643636 0.000255493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008710170 RMS 0.002047604 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000056( 1) 3 C 1 -0.003567( 2) 2 -0.000103( 16) 4 H 3 0.000317( 3) 1 -0.001497( 17) 2 -0.001785( 30) 0 5 H 3 0.000555( 4) 1 -0.000126( 18) 2 -0.000549( 31) 0 6 C 1 0.002381( 5) 3 0.016071( 19) 5 0.001512( 32) 0 7 H 6 -0.000214( 6) 1 -0.000255( 20) 3 0.000761( 33) 0 8 H 6 -0.000528( 7) 1 0.000541( 21) 3 -0.000114( 34) 0 9 H 6 -0.000476( 8) 1 -0.001614( 22) 3 0.000897( 35) 0 10 C 6 0.013569( 9) 1 0.054294( 23) 3 0.022130( 36) 0 11 H 10 -0.000203( 10) 6 -0.000749( 24) 1 -0.000509( 37) 0 12 C 10 0.002373( 11) 6 0.053401( 25) 1 -0.013575( 38) 0 13 H 12 0.000051( 12) 10 -0.000321( 26) 6 -0.000378( 39) 0 14 C 12 -0.003527( 13) 10 0.015690( 27) 6 0.021549( 40) 0 15 H 14 0.000307( 14) 12 -0.001489( 28) 10 -0.001789( 41) 0 16 H 14 0.000409( 15) 12 -0.000168( 29) 10 0.001069( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.054293855 RMS 0.013526153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000163638 Magnitude of corrector gradient = 0.0142786310 Magnitude of analytic gradient = 0.0141862139 Magnitude of difference = 0.0034708083 Angle between gradients (degrees)= 14.0024 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 -0.193220 1.231204 0.797581 2 1 0 -0.290931 1.299466 1.866923 3 6 0 0.921820 1.620470 0.215397 4 1 0 1.746110 2.021456 0.775171 5 1 0 1.059427 1.553117 -0.845989 6 6 0 -1.324331 0.563551 0.060441 7 1 0 -1.424779 0.975689 -0.936382 8 1 0 -2.263516 0.712481 0.580446 9 1 0 -1.886937 -1.438778 -0.580545 10 6 0 -1.054170 -0.979821 -0.060507 11 1 0 -1.008695 -1.401606 0.936311 12 6 0 0.236495 -1.223582 -0.797602 13 1 0 0.167808 -1.320802 -1.866960 14 6 0 1.417432 -1.211107 -0.215301 15 1 0 2.328930 -1.308225 -0.775053 16 1 0 1.523952 -1.101433 0.845973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075965 0.000000 3 C 1.316731 2.073969 0.000000 4 H 2.094279 2.421308 1.074053 0.000000 5 H 2.091429 3.041003 1.072386 1.821822 0.000000 6 C 1.506170 2.207457 2.487224 3.473318 2.735536 7 H 2.142114 3.041211 2.692372 3.752010 2.552033 8 H 2.145309 2.427070 3.332278 4.222374 3.712592 9 H 3.449162 4.004412 4.228669 5.197136 4.207488 10 C 2.523130 3.081018 3.277526 4.188985 3.391172 11 H 2.759699 2.945677 3.657807 4.396848 4.022948 12 C 2.958925 3.707241 3.095879 3.909325 2.896483 13 H 3.707136 4.584553 3.681823 4.543410 3.177542 14 C 3.095967 3.682001 2.906709 3.396841 2.857773 15 H 3.909363 4.543540 3.396793 3.718823 3.131126 16 H 2.896933 3.178121 2.858137 3.131582 3.182005 6 7 8 9 10 6 C 0.000000 7 H 1.083330 0.000000 8 H 1.083815 1.753148 0.000000 9 H 2.176399 2.483921 2.473384 0.000000 10 C 1.571500 2.174518 2.176517 1.083782 0.000000 11 H 2.174538 3.054773 2.484066 1.753152 1.083336 12 C 2.523144 2.759688 3.449262 2.145317 1.506168 13 H 3.080931 2.945535 4.004419 2.427089 2.207435 14 C 3.277606 3.657894 4.228804 3.332280 2.487221 15 H 4.189022 4.396887 5.197229 4.222370 3.473296 16 H 3.391452 4.023212 4.207815 3.712535 2.735545 11 12 13 14 15 11 H 0.000000 12 C 2.142112 0.000000 13 H 3.041220 1.075963 0.000000 14 C 2.692321 1.316754 2.074022 0.000000 15 H 3.751963 2.094268 2.421336 1.074050 0.000000 16 H 2.551973 2.091364 3.040930 1.072230 1.821669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543399 3.4034470 2.2380370 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2220387693 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=4687208. SCF Done: E(RHF) = -231.681615362 A.U. after 9 cycles Convg = 0.4194D-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 -0.000718334 0.002647616 0.000665742 2 1 -0.000291203 0.000165240 0.000086568 3 6 -0.002371418 0.008304863 0.002629100 4 1 -0.000494072 0.000947340 0.000294316 5 1 -0.000037995 0.000862600 0.000601417 6 6 0.001729842 -0.000919803 -0.001258233 7 1 0.000233221 0.000165050 -0.000331456 8 1 -0.000209282 0.000236565 -0.000164072 9 1 -0.000128593 -0.000317760 0.000153247 10 6 0.001309428 0.001463090 0.001275701 11 1 0.000271936 -0.000073997 0.000327495 12 6 0.000239125 -0.002726688 -0.000644609 13 1 -0.000210581 -0.000249481 -0.000086947 14 6 0.000557828 -0.008651230 -0.002764485 15 1 -0.000139159 -0.001058893 -0.000298702 16 1 0.000259257 -0.000794511 -0.000485082 ------------------------------------------------------------------- Cartesian Forces: Max 0.008651230 RMS 0.002023113 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000087( 1) 3 C 1 -0.004224( 2) 2 0.000234( 16) 4 H 3 0.000000( 3) 1 -0.001336( 17) 2 -0.001587( 30) 0 5 H 3 -0.000384( 4) 1 -0.000307( 18) 2 0.000013( 31) 0 6 C 1 0.002646( 5) 3 0.015679( 19) 5 0.001707( 32) 0 7 H 6 0.000332( 6) 1 -0.000572( 20) 3 0.000071( 33) 0 8 H 6 0.000093( 7) 1 0.000315( 21) 3 0.000546( 34) 0 9 H 6 0.000273( 8) 1 -0.000212( 22) 3 0.000936( 35) 0 10 C 6 0.012532( 9) 1 0.052110( 23) 3 0.021533( 36) 0 11 H 10 0.000328( 10) 6 0.000090( 24) 1 -0.000560( 37) 0 12 C 10 0.002642( 11) 6 0.053184( 25) 1 -0.013429( 38) 0 13 H 12 0.000087( 12) 10 -0.000428( 26) 6 -0.000447( 39) 0 14 C 12 -0.004256( 13) 10 0.015181( 27) 6 0.021581( 40) 0 15 H 14 0.000006( 14) 12 -0.001339( 28) 10 -0.001587( 41) 0 16 H 14 -0.000276( 15) 12 -0.000275( 29) 10 0.001628( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.053184059 RMS 0.013232658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070137 Magnitude of corrector gradient = 0.0139794828 Magnitude of analytic gradient = 0.0140165360 Magnitude of difference = 0.0022328181 Angle between gradients (degrees)= 9.1477 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31305 NET REACTION COORDINATE UP TO THIS POINT = 5.33949 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195907 1.238578 0.800043 2 1 0 -0.301540 1.305095 1.868964 3 6 0 0.914957 1.645901 0.224271 4 1 0 1.730113 2.056967 0.789131 5 1 0 1.059913 1.583175 -0.834566 6 6 0 -1.319809 0.560638 0.055986 7 1 0 -1.413966 0.975169 -0.942147 8 1 0 -2.263530 0.718018 0.569434 9 1 0 -1.885047 -1.444307 -0.569613 10 6 0 -1.050953 -0.975545 -0.056056 11 1 0 -0.998808 -1.397395 0.942064 12 6 0 0.236474 -1.231467 -0.800006 13 1 0 0.159873 -1.329879 -1.868955 14 6 0 1.419587 -1.237358 -0.224261 15 1 0 2.325988 -1.347212 -0.789010 16 1 0 1.534457 -1.128653 0.834954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076185 0.000000 3 C 1.315843 2.073892 0.000000 4 H 2.092710 2.420530 1.073556 0.000000 5 H 2.089923 3.039730 1.070553 1.819352 0.000000 6 C 1.508767 2.208615 2.490039 3.475418 2.738930 7 H 2.142027 3.041166 2.689664 3.748713 2.549769 8 H 2.144581 2.425457 3.329096 4.217847 3.710119 9 H 3.453552 4.001670 4.244957 5.212916 4.231859 10 C 2.523162 3.077115 3.288672 4.200571 3.407181 11 H 2.759198 2.940881 3.665975 4.404886 4.034668 12 C 2.974598 3.721157 3.128694 3.945898 2.932824 13 H 3.721169 4.596524 3.715779 4.582773 3.219614 14 C 3.128782 3.715904 2.961253 3.460632 2.908135 15 H 3.946055 4.582954 3.460704 3.799215 3.192521 16 H 2.932432 3.219191 2.907725 3.191952 3.219705 6 7 8 9 10 6 C 0.000000 7 H 1.084883 0.000000 8 H 1.085821 1.752930 0.000000 9 H 2.175011 2.492903 2.473121 0.000000 10 C 1.563552 2.173068 2.174796 1.085906 0.000000 11 H 2.173033 3.058050 2.492659 1.752937 1.084859 12 C 2.523168 2.759239 3.453386 2.144582 1.508783 13 H 3.077159 2.940951 4.001563 2.425506 2.208677 14 C 3.288711 3.666015 4.244856 3.329069 2.490061 15 H 4.200684 4.405016 5.212890 4.217864 3.475498 16 H 3.406953 4.034521 4.231477 3.710182 2.738920 11 12 13 14 15 11 H 0.000000 12 C 2.142023 0.000000 13 H 3.041205 1.076199 0.000000 14 C 2.689714 1.315779 2.073755 0.000000 15 H 3.748788 2.092746 2.420462 1.073580 0.000000 16 H 2.549731 2.090078 3.039917 1.070956 1.819766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730988 3.3400204 2.2153645 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7404494726 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=4687208. SCF Done: E(RHF) = -231.682920514 A.U. after 10 cycles Convg = 0.6625D-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 -0.001886702 0.001375178 0.000694431 2 1 -0.000123207 0.000026504 -0.000042157 3 6 -0.001648881 0.007598664 0.003425405 4 1 -0.000239912 0.001123854 0.000522003 5 1 0.000041711 0.000433068 -0.000980009 6 6 0.000502639 0.003068239 -0.000903692 7 1 0.000395150 -0.000704277 0.000307993 8 1 0.000761344 -0.000464580 -0.000707835 9 1 0.000592064 0.000743917 0.000734744 10 6 0.001515597 -0.002741220 0.000852112 11 1 0.000138745 0.000789827 -0.000293211 12 6 -0.001363163 -0.001945941 -0.000760754 13 1 -0.000127030 -0.000077487 0.000049920 14 6 0.001125425 -0.007635416 -0.003073157 15 1 0.000137704 -0.001135724 -0.000504727 16 1 0.000178515 -0.000454605 0.000678934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007635416 RMS 0.001955997 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000042( 1) 3 C 1 -0.003030( 2) 2 -0.000416( 16) 4 H 3 0.000371( 3) 1 -0.001484( 17) 2 -0.001708( 30) 0 5 H 3 0.001055( 4) 1 -0.000022( 18) 2 -0.001393( 31) 0 6 C 1 0.001672( 5) 3 0.014461( 19) 5 0.001733( 32) 0 7 H 6 -0.000490( 6) 1 -0.000060( 20) 3 0.001265( 33) 0 8 H 6 -0.001003( 7) 1 0.000764( 21) 3 -0.000685( 34) 0 9 H 6 -0.001048( 8) 1 -0.002480( 22) 3 0.000901( 35) 0 10 C 6 0.013543( 9) 1 0.048596( 23) 3 0.019877( 36) 0 11 H 10 -0.000474( 10) 6 -0.001352( 24) 1 -0.000497( 37) 0 12 C 10 0.001660( 11) 6 0.046402( 25) 1 -0.012588( 38) 0 13 H 12 -0.000050( 12) 10 -0.000258( 26) 6 -0.000139( 39) 0 14 C 12 -0.002934( 13) 10 0.014184( 27) 6 0.018543( 40) 0 15 H 14 0.000347( 14) 12 -0.001470( 28) 10 -0.001706( 41) 0 16 H 14 0.000775( 15) 12 -0.000095( 29) 10 0.000555( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.048596073 RMS 0.012013037 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 -0.196561 1.238209 0.799957 2 1 0 -0.300963 1.304377 1.868806 3 6 0 0.915232 1.645906 0.224120 4 1 0 1.729685 2.059930 0.789137 5 1 0 1.059681 1.580626 -0.837064 6 6 0 -1.319987 0.564066 0.056576 7 1 0 -1.413497 0.972219 -0.942256 8 1 0 -2.262731 0.713886 0.568985 9 1 0 -1.885712 -1.439880 -0.569093 10 6 0 -1.049920 -0.978837 -0.056646 11 1 0 -0.999283 -1.394506 0.942188 12 6 0 0.235721 -1.231312 -0.799975 13 1 0 0.160028 -1.328900 -1.868837 14 6 0 1.419875 -1.237249 -0.224019 15 1 0 2.326546 -1.349999 -0.789002 16 1 0 1.533509 -1.127205 0.836985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075972 0.000000 3 C 1.316772 2.073828 0.000000 4 H 2.094222 2.420759 1.074241 0.000000 5 H 2.091706 3.041282 1.072959 1.822956 0.000000 6 C 1.506376 2.206954 2.488906 3.474875 2.737665 7 H 2.141725 3.041402 2.690217 3.749724 2.549085 8 H 2.144136 2.426262 3.329721 4.218967 3.710342 9 H 3.449593 3.998216 4.242234 5.211962 4.227364 10 C 2.525328 3.079183 3.290886 4.204243 3.407392 11 H 2.756044 2.937727 3.664027 4.404976 4.031933 12 C 2.974086 3.720234 3.128720 3.948352 2.930406 13 H 3.720170 4.595284 3.714872 4.583974 3.215474 14 C 3.128783 3.714978 2.961093 3.463215 2.906197 15 H 3.948377 4.584044 3.463188 3.804521 3.193089 16 H 2.930818 3.215981 2.906546 3.193525 3.218587 6 7 8 9 10 6 C 0.000000 7 H 1.083051 0.000000 8 H 1.083409 1.752651 0.000000 9 H 2.174237 2.486053 2.464970 0.000000 10 C 1.570448 2.173273 2.174313 1.083380 0.000000 11 H 2.173283 3.053537 2.486141 1.752651 1.083057 12 C 2.525330 2.756032 3.449654 2.144128 1.506371 13 H 3.079120 2.937631 3.998214 2.426252 2.206933 14 C 3.290944 3.664097 4.242331 3.329720 2.488910 15 H 4.204266 4.405009 5.212026 4.218951 3.474856 16 H 3.407620 4.032136 4.227632 3.710241 2.737643 11 12 13 14 15 11 H 0.000000 12 C 2.141729 0.000000 13 H 3.041409 1.075973 0.000000 14 C 2.690185 1.316807 2.073895 0.000000 15 H 3.749685 2.094220 2.420803 1.074230 0.000000 16 H 2.549030 2.091586 3.041151 1.072731 1.822739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731441 3.3382003 2.2148080 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7089900195 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=4687208. SCF Done: E(RHF) = -231.682933237 A.U. after 9 cycles Convg = 0.6557D-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 -0.000495557 0.002536285 0.000470352 2 1 -0.000263001 0.000117239 0.000114151 3 6 -0.002168886 0.007235739 0.002306738 4 1 -0.000537397 0.000668451 0.000153202 5 1 -0.000069320 0.000817230 0.000843428 6 6 0.001988471 -0.001384749 -0.001364360 7 1 0.000182221 0.000330472 -0.000505791 8 1 -0.000504468 0.000396655 -0.000005816 9 1 -0.000353071 -0.000561611 -0.000003091 10 6 0.001400456 0.001986034 0.001380127 11 1 0.000281655 -0.000247383 0.000501576 12 6 0.000429074 -0.002551535 -0.000445705 13 1 -0.000199895 -0.000192252 -0.000112963 14 6 0.000359008 -0.007584827 -0.002494800 15 1 -0.000271221 -0.000810656 -0.000161948 16 1 0.000221930 -0.000755091 -0.000675099 ------------------------------------------------------------------- Cartesian Forces: Max 0.007584827 RMS 0.001833728 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000114( 1) 3 C 1 -0.004007( 2) 2 0.000195( 16) 4 H 3 -0.000182( 3) 1 -0.001064( 17) 2 -0.001196( 30) 0 5 H 3 -0.000630( 4) 1 -0.000360( 18) 2 -0.000408( 31) 0 6 C 1 0.002311( 5) 3 0.013720( 19) 5 0.002146( 32) 0 7 H 6 0.000542( 6) 1 -0.000633( 20) 3 -0.000150( 33) 0 8 H 6 0.000424( 7) 1 0.000225( 21) 3 0.000834( 34) 0 9 H 6 0.000597( 8) 1 0.000586( 22) 3 0.000963( 35) 0 10 C 6 0.010549( 9) 1 0.044105( 23) 3 0.018674( 36) 0 11 H 10 0.000538( 10) 6 0.000351( 24) 1 -0.000545( 37) 0 12 C 10 0.002311( 11) 6 0.046280( 25) 1 -0.012393( 38) 0 13 H 12 0.000113( 12) 10 -0.000406( 26) 6 -0.000345( 39) 0 14 C 12 -0.004054( 13) 10 0.013263( 27) 6 0.018749( 40) 0 15 H 14 -0.000171( 14) 12 -0.001071( 28) 10 -0.001193( 41) 0 16 H 14 -0.000473( 15) 12 -0.000307( 29) 10 0.001618( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.046279896 RMS 0.011419789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000370779 Magnitude of corrector gradient = 0.0128030098 Magnitude of analytic gradient = 0.0127044372 Magnitude of difference = 0.0051641446 Angle between gradients (degrees)= 23.3571 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 -0.196142 1.238462 0.800014 2 1 0 -0.301200 1.304225 1.868961 3 6 0 0.914971 1.645645 0.224354 4 1 0 1.729851 2.057376 0.789280 5 1 0 1.059342 1.583100 -0.835307 6 6 0 -1.319769 0.561952 0.056078 7 1 0 -1.413378 0.974310 -0.942433 8 1 0 -2.263398 0.717291 0.568840 9 1 0 -1.885178 -1.443412 -0.568967 10 6 0 -1.050444 -0.976771 -0.056145 11 1 0 -0.998484 -1.396427 0.942360 12 6 0 0.236212 -1.231424 -0.800005 13 1 0 0.159824 -1.328857 -1.868964 14 6 0 1.419526 -1.237115 -0.224310 15 1 0 2.325853 -1.347624 -0.789163 16 1 0 1.533979 -1.129073 0.835505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076108 0.000000 3 C 1.315961 2.073733 0.000000 4 H 2.092889 2.420355 1.073636 0.000000 5 H 2.090285 3.040051 1.071278 1.820386 0.000000 6 C 1.507861 2.207939 2.489331 3.474775 2.738153 7 H 2.141860 3.041334 2.689478 3.748567 2.548813 8 H 2.144437 2.425907 3.329044 4.217874 3.709697 9 H 3.452449 4.000248 4.244110 5.212369 4.230947 10 C 2.523906 3.077392 3.289164 4.201290 3.407526 11 H 2.758016 2.939100 3.664839 4.404089 4.033897 12 C 2.974446 3.720444 3.128506 3.946263 2.932633 13 H 3.720388 4.595405 3.714820 4.582339 3.218241 14 C 3.128595 3.714981 2.960774 3.460830 2.908035 15 H 3.946363 4.582503 3.460847 3.800096 3.193012 16 H 2.932542 3.218206 2.907875 3.192799 3.220680 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.085122 1.752865 0.000000 9 H 2.175282 2.491476 2.471092 0.000000 10 C 1.566141 2.173463 2.175249 1.085136 0.000000 11 H 2.173468 3.056954 2.491451 1.752867 1.084354 12 C 2.523916 2.758024 3.452430 2.144438 1.507866 13 H 3.077359 2.939048 4.000202 2.425933 2.207946 14 C 3.289224 3.664894 4.244139 3.329026 2.489339 15 H 4.201366 4.404171 5.212415 4.217872 3.474799 16 H 3.407485 4.033881 4.230868 3.709715 2.738153 11 12 13 14 15 11 H 0.000000 12 C 2.141853 0.000000 13 H 3.041346 1.076105 0.000000 14 C 2.689474 1.315936 2.073681 0.000000 15 H 3.748569 2.092898 2.420332 1.073639 0.000000 16 H 2.548778 2.090351 3.040127 1.071438 1.820542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738922 3.3395986 2.2154803 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7403549199 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=4687208. SCF Done: E(RHF) = -231.682934505 A.U. after 9 cycles Convg = 0.6241D-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 -0.001576450 0.001612653 0.000739978 2 1 -0.000173247 0.000064278 0.000016612 3 6 -0.001726921 0.007624494 0.002952446 4 1 -0.000239580 0.001003157 0.000448836 5 1 0.000035505 0.000514578 -0.000425887 6 6 0.000890695 0.001525122 -0.001118964 7 1 0.000333136 -0.000399821 0.000079594 8 1 0.000405945 -0.000238967 -0.000499110 9 1 0.000306776 0.000370292 0.000502988 10 6 0.001357869 -0.001136327 0.001112761 11 1 0.000177968 0.000489955 -0.000078733 12 6 -0.000958161 -0.002054326 -0.000760600 13 1 -0.000147764 -0.000127160 -0.000019324 14 6 0.000998700 -0.007723562 -0.002813089 15 1 0.000112052 -0.001024477 -0.000444729 16 1 0.000203476 -0.000499891 0.000307221 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723562 RMS 0.001845223 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000017( 1) 3 C 1 -0.003108( 2) 2 -0.000189( 16) 4 H 3 0.000302( 3) 1 -0.001324( 17) 2 -0.001540( 30) 0 5 H 3 0.000535( 4) 1 -0.000060( 18) 2 -0.001001( 31) 0 6 C 1 0.001950( 5) 3 0.014391( 19) 5 0.001712( 32) 0 7 H 6 -0.000197( 6) 1 -0.000230( 20) 3 0.000844( 33) 0 8 H 6 -0.000597( 7) 1 0.000604( 21) 3 -0.000291( 34) 0 9 H 6 -0.000568( 8) 1 -0.001508( 22) 3 0.000875( 35) 0 10 C 6 0.012426( 9) 1 0.047439( 23) 3 0.019663( 36) 0 11 H 10 -0.000196( 10) 6 -0.000853( 24) 1 -0.000505( 37) 0 12 C 10 0.001944( 11) 6 0.046537( 25) 1 -0.012570( 38) 0 13 H 12 0.000019( 12) 10 -0.000300( 26) 6 -0.000228( 39) 0 14 C 12 -0.003071( 13) 10 0.014054( 27) 6 0.018736( 40) 0 15 H 14 0.000297( 14) 12 -0.001320( 28) 10 -0.001540( 41) 0 16 H 14 0.000426( 15) 12 -0.000095( 29) 10 0.000800( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047438634 RMS 0.011869437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000171051 Magnitude of corrector gradient = 0.0125520766 Magnitude of analytic gradient = 0.0127840779 Magnitude of difference = 0.0035766083 Angle between gradients (degrees)= 16.1969 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 -0.196439 1.238175 0.799993 2 1 0 -0.300849 1.303808 1.868914 3 6 0 0.915159 1.645879 0.224280 4 1 0 1.730192 2.058036 0.789210 5 1 0 1.059537 1.581310 -0.836636 6 6 0 -1.319886 0.563129 0.056298 7 1 0 -1.413422 0.972832 -0.942374 8 1 0 -2.262874 0.714986 0.568808 9 1 0 -1.885461 -1.441056 -0.568928 10 6 0 -1.050151 -0.977918 -0.056366 11 1 0 -0.999028 -1.395030 0.942307 12 6 0 0.235828 -1.231249 -0.799996 13 1 0 0.159974 -1.328387 -1.868931 14 6 0 1.419789 -1.237251 -0.224206 15 1 0 2.326387 -1.348097 -0.789090 16 1 0 1.533583 -1.127625 0.836657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.316555 2.073767 0.000000 4 H 2.093847 2.420692 1.073918 0.000000 5 H 2.091356 3.040996 1.072640 1.822203 0.000000 6 C 1.506951 2.207400 2.489175 3.474893 2.737824 7 H 2.141798 3.041497 2.690049 3.749449 2.548913 8 H 2.144138 2.426217 3.329438 4.218642 3.710014 9 H 3.450365 3.998543 4.242855 5.211635 4.228401 10 C 2.524529 3.078056 3.290215 4.202657 3.407235 11 H 2.756478 2.937648 3.664260 4.404060 4.032484 12 C 2.974034 3.719894 3.128658 3.946910 2.930926 13 H 3.719870 4.594812 3.714579 4.582485 3.215771 14 C 3.128723 3.714663 2.961120 3.461543 2.906740 15 H 3.946978 4.582570 3.461556 3.801082 3.191957 16 H 2.931097 3.215985 2.906850 3.192075 3.219155 6 7 8 9 10 6 C 0.000000 7 H 1.083491 0.000000 8 H 1.083952 1.752633 0.000000 9 H 2.174291 2.487798 2.466860 0.000000 10 C 1.568527 2.173109 2.174273 1.083955 0.000000 11 H 2.173096 3.054589 2.487765 1.752630 1.083487 12 C 2.524535 2.756497 3.450357 2.144127 1.506952 13 H 3.078040 2.937635 3.998517 2.426213 2.207402 14 C 3.290269 3.664331 4.242889 3.329421 2.489182 15 H 4.202710 4.404133 5.211670 4.218623 3.474899 16 H 3.407330 4.032582 4.228480 3.709956 2.737807 11 12 13 14 15 11 H 0.000000 12 C 2.141801 0.000000 13 H 3.041511 1.076017 0.000000 14 C 2.690041 1.316561 2.073780 0.000000 15 H 3.749443 2.093850 2.420701 1.073919 0.000000 16 H 2.548879 2.091301 3.040940 1.072566 1.822141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731547 3.3391416 2.2152312 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7248366018 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=4687208. SCF Done: E(RHF) = -231.682937345 A.U. after 9 cycles Convg = 0.4152D-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 -0.000770012 0.002251712 0.000524835 2 1 -0.000252033 0.000096922 0.000087248 3 6 -0.002101565 0.007177838 0.002310355 4 1 -0.000406136 0.000870075 0.000300039 5 1 -0.000058947 0.000762644 0.000592988 6 6 0.001612318 -0.000190959 -0.001233899 7 1 0.000240559 0.000077864 -0.000314339 8 1 -0.000229702 0.000182261 -0.000164271 9 1 -0.000154829 -0.000246347 0.000165631 10 6 0.001452784 0.000726269 0.001228850 11 1 0.000253896 0.000006320 0.000316758 12 6 0.000047537 -0.002382916 -0.000524913 13 1 -0.000203599 -0.000173876 -0.000083352 14 6 0.000448173 -0.007476032 -0.002367476 15 1 -0.000087350 -0.000955084 -0.000300931 16 1 0.000208906 -0.000726691 -0.000537524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476032 RMS 0.001754194 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000087( 1) 3 C 1 -0.003776( 2) 2 0.000135( 16) 4 H 3 0.000054( 3) 1 -0.001223( 17) 2 -0.001431( 30) 0 5 H 3 -0.000399( 4) 1 -0.000323( 18) 2 -0.000328( 31) 0 6 C 1 0.002167( 5) 3 0.013940( 19) 5 0.001870( 32) 0 7 H 6 0.000297( 6) 1 -0.000504( 20) 3 0.000203( 33) 0 8 H 6 0.000111( 7) 1 0.000371( 21) 3 0.000461( 34) 0 9 H 6 0.000209( 8) 1 -0.000017( 22) 3 0.000965( 35) 0 10 C 6 0.011370( 9) 1 0.045155( 23) 3 0.018854( 36) 0 11 H 10 0.000299( 10) 6 -0.000067( 24) 1 -0.000549( 37) 0 12 C 10 0.002164( 11) 6 0.046292( 25) 1 -0.012403( 38) 0 13 H 12 0.000083( 12) 10 -0.000414( 26) 6 -0.000312( 39) 0 14 C 12 -0.003782( 13) 10 0.013483( 27) 6 0.018834( 40) 0 15 H 14 0.000054( 14) 12 -0.001224( 28) 10 -0.001428( 41) 0 16 H 14 -0.000347( 15) 12 -0.000303( 29) 10 0.001506( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.046291842 RMS 0.011552290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066635 Magnitude of corrector gradient = 0.0123953973 Magnitude of analytic gradient = 0.0121534113 Magnitude of difference = 0.0021748666 Angle between gradients (degrees)= 10.1026 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 = 0.31136 NET REACTION COORDINATE UP TO THIS POINT = 5.65085 # 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 -0.199547 1.245570 0.802390 2 1 0 -0.311223 1.308100 1.870962 3 6 0 0.908225 1.670946 0.233417 4 1 0 1.714177 2.093502 0.803694 5 1 0 1.059072 1.611870 -0.825923 6 6 0 -1.315099 0.561522 0.051493 7 1 0 -1.401250 0.970426 -0.948960 8 1 0 -2.262658 0.719748 0.556203 9 1 0 -1.883655 -1.445369 -0.556325 10 6 0 -1.046199 -0.974780 -0.051564 11 1 0 -0.988399 -1.388690 0.948888 12 6 0 0.235415 -1.239289 -0.802381 13 1 0 0.151683 -1.335976 -1.870953 14 6 0 1.421781 -1.263185 -0.233364 15 1 0 2.323378 -1.386962 -0.803564 16 1 0 1.543508 -1.156171 0.825991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076209 0.000000 3 C 1.315992 2.073708 0.000000 4 H 2.093163 2.420364 1.073931 0.000000 5 H 2.090384 3.040259 1.071656 1.821204 0.000000 6 C 1.508716 2.208079 2.491403 3.476965 2.740398 7 H 2.141734 3.042063 2.687456 3.746863 2.545540 8 H 2.143250 2.425459 3.326179 4.214697 3.706757 9 H 3.453039 3.993226 4.257899 5.226629 4.251945 10 C 2.525077 3.073734 3.301644 4.214914 3.423823 11 H 2.753738 2.929414 3.670212 4.410291 4.042951 12 C 2.989817 3.732930 3.161489 3.984182 2.967840 13 H 3.732895 4.605144 3.747306 4.621303 3.256568 14 C 3.161542 3.747399 3.015087 3.525384 2.957808 15 H 3.984278 4.621425 3.525448 3.881756 3.254530 16 H 2.967685 3.256474 2.957586 3.254228 3.259686 6 7 8 9 10 6 C 0.000000 7 H 1.084219 0.000000 8 H 1.085188 1.752249 0.000000 9 H 2.172627 2.494582 2.463553 0.000000 10 C 1.563058 2.171453 2.172689 1.085158 0.000000 11 H 2.171491 3.055765 2.494684 1.752244 1.084235 12 C 2.525097 2.753724 3.453106 2.143238 1.508717 13 H 3.073719 2.929362 3.993260 2.425452 2.208068 14 C 3.301699 3.670232 4.257996 3.326169 2.491417 15 H 4.215000 4.410360 5.226750 4.214696 3.476989 16 H 3.423733 4.042829 4.251911 3.706733 2.740363 11 12 13 14 15 11 H 0.000000 12 C 2.141725 0.000000 13 H 3.042050 1.076200 0.000000 14 C 2.687460 1.315984 2.073679 0.000000 15 H 3.746860 2.093179 2.420367 1.073930 0.000000 16 H 2.545530 2.090361 3.040232 1.071682 1.821239 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936166 3.2766803 2.1929046 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2498254122 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=4687208. SCF Done: E(RHF) = -231.684099220 A.U. after 10 cycles Convg = 0.6145D-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 -0.001437762 0.001288587 0.000492003 2 1 -0.000148255 -0.000006386 -0.000027477 3 6 -0.001469255 0.006671957 0.002759667 4 1 -0.000411158 0.000797360 0.000302157 5 1 0.000026084 0.000453393 -0.000325912 6 6 0.000868789 0.002314796 -0.000896350 7 1 0.000324597 -0.000338013 -0.000055388 8 1 0.000339713 -0.000259450 -0.000481990 9 1 0.000218579 0.000344396 0.000471929 10 6 0.001614897 -0.001873655 0.000918989 11 1 0.000187107 0.000435482 0.000046146 12 6 -0.000921171 -0.001697996 -0.000503368 13 1 -0.000145235 -0.000053804 0.000020468 14 6 0.000887766 -0.006753914 -0.002725021 15 1 -0.000117022 -0.000887938 -0.000303226 16 1 0.000182326 -0.000434814 0.000307374 ------------------------------------------------------------------- Cartesian Forces: Max 0.006753914 RMS 0.001668790 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000027( 1) 3 C 1 -0.002927( 2) 2 -0.000224( 16) 4 H 3 0.000031( 3) 1 -0.001210( 17) 2 -0.001308( 30) 0 5 H 3 0.000424( 4) 1 -0.000064( 18) 2 -0.001347( 31) 0 6 C 1 0.001415( 5) 3 0.012684( 19) 5 0.001993( 32) 0 7 H 6 -0.000052( 6) 1 -0.000271( 20) 3 0.000799( 33) 0 8 H 6 -0.000530( 7) 1 0.000652( 21) 3 -0.000312( 34) 0 9 H 6 -0.000515( 8) 1 -0.001138( 22) 3 0.000933( 35) 0 10 C 6 0.011572( 9) 1 0.040601( 23) 3 0.017273( 36) 0 11 H 10 -0.000062( 10) 6 -0.000802( 24) 1 -0.000522( 37) 0 12 C 10 0.001412( 11) 6 0.040096( 25) 1 -0.011416( 38) 0 13 H 12 -0.000020( 12) 10 -0.000295( 26) 6 -0.000096( 39) 0 14 C 12 -0.002911( 13) 10 0.012374( 27) 6 0.016172( 40) 0 15 H 14 0.000031( 14) 12 -0.001211( 28) 10 -0.001305( 41) 0 16 H 14 0.000410( 15) 12 -0.000073( 29) 10 0.000683( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040601233 RMS 0.010273931 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 -0.199933 1.245247 0.802279 2 1 0 -0.310836 1.307106 1.870805 3 6 0 0.908364 1.671065 0.233312 4 1 0 1.713904 2.094529 0.803557 5 1 0 1.058930 1.610464 -0.827180 6 6 0 -1.315282 0.564311 0.051807 7 1 0 -1.400950 0.969581 -0.949290 8 1 0 -2.262451 0.717550 0.555881 9 1 0 -1.884193 -1.443359 -0.556004 10 6 0 -1.045422 -0.977464 -0.051876 11 1 0 -0.988414 -1.387725 0.949221 12 6 0 0.234942 -1.239108 -0.802279 13 1 0 0.151699 -1.334984 -1.870812 14 6 0 1.421951 -1.263241 -0.233245 15 1 0 2.323456 -1.387991 -0.803437 16 1 0 1.542924 -1.155009 0.827227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076045 0.000000 3 C 1.316574 2.073716 0.000000 4 H 2.093813 2.420460 1.073962 0.000000 5 H 2.091233 3.040954 1.072840 1.822803 0.000000 6 C 1.506946 2.206673 2.490473 3.476013 2.739331 7 H 2.141595 3.042237 2.687669 3.747039 2.544927 8 H 2.143165 2.425984 3.326757 4.215307 3.706982 9 H 3.451126 3.991229 4.256881 5.226027 4.249864 10 C 2.526832 3.074992 3.303532 4.216965 3.424437 11 H 2.752424 2.927548 3.669672 4.410196 4.041825 12 C 2.989271 3.731816 3.161496 3.984868 2.966418 13 H 3.731844 4.603724 3.746494 4.621071 3.253906 14 C 3.161539 3.746499 3.015228 3.526303 2.956809 15 H 3.984942 4.621105 3.526352 3.883546 3.254278 16 H 2.966379 3.253842 2.956704 3.254119 3.258704 6 7 8 9 10 6 C 0.000000 7 H 1.083411 0.000000 8 H 1.083836 1.752496 0.000000 9 H 2.173439 2.492083 2.459451 0.000000 10 C 1.568645 2.173186 2.173385 1.083854 0.000000 11 H 2.173164 3.054738 2.492001 1.752490 1.083402 12 C 2.526852 2.752464 3.451098 2.143152 1.506948 13 H 3.075033 2.927617 3.991222 2.425968 2.206683 14 C 3.303581 3.669739 4.256885 3.326741 2.490480 15 H 4.217030 4.410286 5.226049 4.215282 3.476020 16 H 3.424425 4.041818 4.249822 3.706968 2.739322 11 12 13 14 15 11 H 0.000000 12 C 2.141598 0.000000 13 H 3.042241 1.076051 0.000000 14 C 2.687672 1.316576 2.073720 0.000000 15 H 3.747038 2.093815 2.420461 1.073961 0.000000 16 H 2.544939 2.091216 3.040941 1.072823 1.822793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935500 3.2751012 2.1924185 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2196435587 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=4687208. SCF Done: E(RHF) = -231.684104500 A.U. after 9 cycles Convg = 0.5537D-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 -0.000559887 0.002124027 0.000400805 2 1 -0.000213088 0.000055820 0.000096344 3 6 -0.001975986 0.006255044 0.002154536 4 1 -0.000388053 0.000651892 0.000239087 5 1 -0.000044669 0.000697782 0.000559557 6 6 0.001684575 -0.000954008 -0.001329549 7 1 0.000216547 0.000129167 -0.000364185 8 1 -0.000339189 0.000274478 -0.000095975 9 1 -0.000219833 -0.000361546 0.000101912 10 6 0.001257521 0.001465039 0.001315004 11 1 0.000250423 -0.000051227 0.000369728 12 6 0.000198250 -0.002195220 -0.000401950 13 1 -0.000182269 -0.000124858 -0.000091646 14 6 0.000261548 -0.006544988 -0.002167059 15 1 -0.000142956 -0.000744941 -0.000239428 16 1 0.000197065 -0.000676462 -0.000547183 ------------------------------------------------------------------- Cartesian Forces: Max 0.006544988 RMS 0.001581251 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000096( 1) 3 C 1 -0.003518( 2) 2 0.000048( 16) 4 H 3 -0.000021( 3) 1 -0.001034( 17) 2 -0.001087( 30) 0 5 H 3 -0.000382( 4) 1 -0.000277( 18) 2 -0.000757( 31) 0 6 C 1 0.001921( 5) 3 0.012221( 19) 5 0.002177( 32) 0 7 H 6 0.000358( 6) 1 -0.000508( 20) 3 0.000126( 33) 0 8 H 6 0.000238( 7) 1 0.000300( 21) 3 0.000619( 34) 0 9 H 6 0.000350( 8) 1 0.000177( 22) 3 0.000946( 35) 0 10 C 6 0.009200( 9) 1 0.038738( 23) 3 0.016348( 36) 0 11 H 10 0.000364( 10) 6 0.000019( 24) 1 -0.000530( 37) 0 12 C 10 0.001919( 11) 6 0.040212( 25) 1 -0.011339( 38) 0 13 H 12 0.000092( 12) 10 -0.000371( 26) 6 -0.000224( 39) 0 14 C 12 -0.003517( 13) 10 0.011825( 27) 6 0.016317( 40) 0 15 H 14 -0.000020( 14) 12 -0.001034( 28) 10 -0.001087( 41) 0 16 H 14 -0.000368( 15) 12 -0.000278( 29) 10 0.001424( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040211783 RMS 0.010000654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000159192 Magnitude of corrector gradient = 0.0110781221 Magnitude of analytic gradient = 0.0109552317 Magnitude of difference = 0.0035540856 Angle between gradients (degrees)= 18.5544 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 -0.199662 1.245442 0.802281 2 1 0 -0.310930 1.307040 1.870882 3 6 0 0.908164 1.670840 0.233473 4 1 0 1.713910 2.093241 0.803764 5 1 0 1.058842 1.611849 -0.826110 6 6 0 -1.315035 0.562463 0.051468 7 1 0 -1.400806 0.970225 -0.949423 8 1 0 -2.262810 0.719461 0.555758 9 1 0 -1.883904 -1.445155 -0.555868 10 6 0 -1.045811 -0.975643 -0.051536 11 1 0 -0.988031 -1.388331 0.949353 12 6 0 0.235264 -1.239199 -0.802285 13 1 0 0.151571 -1.334881 -1.870889 14 6 0 1.421687 -1.263103 -0.233407 15 1 0 2.323023 -1.386761 -0.803650 16 1 0 1.543331 -1.156439 0.826147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076143 0.000000 3 C 1.315973 2.073559 0.000000 4 H 2.092970 2.420089 1.073723 0.000000 5 H 2.090393 3.040222 1.071868 1.821358 0.000000 6 C 1.508057 2.207461 2.490831 3.476167 2.739826 7 H 2.141718 3.042268 2.687275 3.746503 2.544947 8 H 2.143363 2.425826 3.326268 4.214627 3.706654 9 H 3.452615 3.992235 4.257714 5.226195 4.251830 10 C 2.525507 3.073496 3.301987 4.214932 3.424127 11 H 2.753165 2.927918 3.669682 4.409425 4.042653 12 C 2.989521 3.731954 3.161316 3.983836 2.967714 13 H 3.731925 4.603748 3.746349 4.620248 3.255445 14 C 3.161364 3.746415 3.014914 3.525077 2.957753 15 H 3.983898 4.620323 3.525106 3.881393 3.254277 16 H 2.967765 3.255531 2.957737 3.254231 3.260077 6 7 8 9 10 6 C 0.000000 7 H 1.084164 0.000000 8 H 1.085004 1.752571 0.000000 9 H 2.173246 2.494460 2.462691 0.000000 10 C 1.564883 2.172239 2.173308 1.084985 0.000000 11 H 2.172263 3.055900 2.494547 1.752572 1.084172 12 C 2.525531 2.753167 3.452681 2.143365 1.508059 13 H 3.073484 2.927881 3.992264 2.425819 2.207447 14 C 3.302044 3.669728 4.257800 3.326268 2.490835 15 H 4.214993 4.409483 5.226282 4.214623 3.476168 16 H 3.424180 4.042684 4.251920 3.706652 2.739831 11 12 13 14 15 11 H 0.000000 12 C 2.141712 0.000000 13 H 3.042255 1.076138 0.000000 14 C 2.687256 1.315977 2.073571 0.000000 15 H 3.746479 2.092968 2.420103 1.073720 0.000000 16 H 2.544946 2.090378 3.040204 1.071834 1.821319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6943304 3.2764881 2.1930792 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2530999146 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=4687208. SCF Done: E(RHF) = -231.684105175 A.U. after 9 cycles Convg = 0.3596D-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 -0.001338432 0.001412089 0.000587390 2 1 -0.000174168 0.000036990 0.000024733 3 6 -0.001535196 0.006613609 0.002504374 4 1 -0.000273626 0.000817388 0.000366400 5 1 0.000016522 0.000511374 -0.000170906 6 6 0.000926815 0.001333536 -0.001116840 7 1 0.000301127 -0.000256220 -0.000033579 8 1 0.000275547 -0.000140238 -0.000430151 9 1 0.000204871 0.000212561 0.000424045 10 6 0.001324759 -0.000934189 0.001130459 11 1 0.000193363 0.000347295 0.000028482 12 6 -0.000779246 -0.001779896 -0.000582261 13 1 -0.000148854 -0.000096256 -0.000027793 14 6 0.000795029 -0.006741216 -0.002531858 15 1 0.000022046 -0.000861347 -0.000369037 16 1 0.000189444 -0.000475480 0.000196543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741216 RMS 0.001608349 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000025( 1) 3 C 1 -0.002855( 2) 2 -0.000136( 16) 4 H 3 0.000182( 3) 1 -0.001168( 17) 2 -0.001275( 30) 0 5 H 3 0.000286( 4) 1 -0.000099( 18) 2 -0.001153( 31) 0 6 C 1 0.001635( 5) 3 0.012717( 19) 5 0.001961( 32) 0 7 H 6 -0.000053( 6) 1 -0.000305( 20) 3 0.000646( 33) 0 8 H 6 -0.000451( 7) 1 0.000548( 21) 3 -0.000116( 34) 0 9 H 6 -0.000375( 8) 1 -0.001205( 22) 3 0.000897( 35) 0 10 C 6 0.010836( 9) 1 0.040807( 23) 3 0.017235( 36) 0 11 H 10 -0.000059( 10) 6 -0.000620( 24) 1 -0.000503( 37) 0 12 C 10 0.001633( 11) 6 0.040399( 25) 1 -0.011459( 38) 0 13 H 12 0.000028( 12) 10 -0.000303( 26) 6 -0.000173( 39) 0 14 C 12 -0.002860( 13) 10 0.012388( 27) 6 0.016323( 40) 0 15 H 14 0.000185( 14) 12 -0.001171( 28) 10 -0.001274( 41) 0 16 H 14 0.000311( 15) 12 -0.000099( 29) 10 0.000798( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040807466 RMS 0.010307926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087799 Magnitude of corrector gradient = 0.0108693306 Magnitude of analytic gradient = 0.0111429654 Magnitude of difference = 0.0026555508 Angle between gradients (degrees)= 13.7850 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 -0.199895 1.245195 0.802251 2 1 0 -0.310764 1.306833 1.870843 3 6 0 0.908324 1.671010 0.233383 4 1 0 1.714033 2.093879 0.803701 5 1 0 1.058952 1.610785 -0.826953 6 6 0 -1.315140 0.563550 0.051636 7 1 0 -1.400876 0.969502 -0.949428 8 1 0 -2.262478 0.717934 0.555739 9 1 0 -1.884096 -1.443709 -0.555864 10 6 0 -1.045550 -0.976701 -0.051703 11 1 0 -0.988369 -1.387644 0.949358 12 6 0 0.234959 -1.239044 -0.802248 13 1 0 0.151681 -1.334667 -1.870846 14 6 0 1.421892 -1.263209 -0.233326 15 1 0 2.323362 -1.387342 -0.803587 16 1 0 1.543043 -1.155297 0.827046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076095 0.000000 3 C 1.316465 2.073663 0.000000 4 H 2.093655 2.420339 1.073894 0.000000 5 H 2.091091 3.040825 1.072674 1.822510 0.000000 6 C 1.507261 2.206979 2.490641 3.476119 2.739514 7 H 2.141668 3.042378 2.687668 3.747045 2.544995 8 H 2.143133 2.426002 3.326597 4.215134 3.706875 9 H 3.451263 3.991210 4.256994 5.225848 4.250289 10 C 2.526102 3.074186 3.302919 4.216098 3.424183 11 H 2.752303 2.927198 3.669527 4.409671 4.041953 12 C 2.989140 3.731584 3.161387 3.984358 2.966665 13 H 3.731587 4.603435 3.746249 4.620506 3.254004 14 C 3.161441 3.746297 3.015164 3.525736 2.957019 15 H 3.984444 4.620582 3.525785 3.882468 3.253927 16 H 2.966616 3.253951 2.956911 3.253757 3.259029 6 7 8 9 10 6 C 0.000000 7 H 1.083641 0.000000 8 H 1.084160 1.752476 0.000000 9 H 2.172983 2.492385 2.459987 0.000000 10 C 1.567077 2.172527 2.172944 1.084175 0.000000 11 H 2.172519 3.054781 2.492338 1.752473 1.083636 12 C 2.526118 2.752325 3.451243 2.143125 1.507264 13 H 3.074204 2.927224 3.991196 2.425996 2.206985 14 C 3.302968 3.669580 4.257010 3.326585 2.490651 15 H 4.216170 4.409754 5.225886 4.215122 3.476136 16 H 3.424165 4.041941 4.250246 3.706872 2.739509 11 12 13 14 15 11 H 0.000000 12 C 2.141666 0.000000 13 H 3.042379 1.076096 0.000000 14 C 2.687672 1.316459 2.073647 0.000000 15 H 3.747049 2.093662 2.420334 1.073897 0.000000 16 H 2.544993 2.091099 3.040836 1.072713 1.822556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937545 3.2759406 2.1928143 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2361362524 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=4687208. SCF Done: E(RHF) = -231.684106830 A.U. after 8 cycles Convg = 0.6307D-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 -0.000675169 0.001962071 0.000441387 2 1 -0.000218883 0.000048688 0.000059715 3 6 -0.001906979 0.006288844 0.002199330 4 1 -0.000366404 0.000715242 0.000272218 5 1 -0.000036665 0.000664128 0.000432810 6 6 0.001421904 -0.000108347 -0.001263600 7 1 0.000247505 0.000032433 -0.000259463 8 1 -0.000177556 0.000164631 -0.000189632 9 1 -0.000105704 -0.000206239 0.000194256 10 6 0.001299762 0.000580850 0.001253605 11 1 0.000245349 0.000052392 0.000262914 12 6 0.000027959 -0.002079572 -0.000447501 13 1 -0.000192052 -0.000122325 -0.000059075 14 6 0.000349454 -0.006548582 -0.002165531 15 1 -0.000103853 -0.000796181 -0.000270249 16 1 0.000191333 -0.000648032 -0.000461184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006548582 RMS 0.001549643 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000060( 1) 3 C 1 -0.003408( 2) 2 0.000033( 16) 4 H 3 0.000031( 3) 1 -0.001085( 17) 2 -0.001172( 30) 0 5 H 3 -0.000266( 4) 1 -0.000251( 18) 2 -0.000792( 31) 0 6 C 1 0.001849( 5) 3 0.012337( 19) 5 0.002103( 32) 0 7 H 6 0.000233( 6) 1 -0.000475( 20) 3 0.000255( 33) 0 8 H 6 0.000054( 7) 1 0.000375( 21) 3 0.000427( 34) 0 9 H 6 0.000152( 8) 1 -0.000202( 22) 3 0.000951( 35) 0 10 C 6 0.009885( 9) 1 0.039277( 23) 3 0.016546( 36) 0 11 H 10 0.000236( 10) 6 -0.000135( 24) 1 -0.000540( 37) 0 12 C 10 0.001846( 11) 6 0.040214( 25) 1 -0.011331( 38) 0 13 H 12 0.000059( 12) 10 -0.000390( 26) 6 -0.000219( 39) 0 14 C 12 -0.003397( 13) 10 0.011921( 27) 6 0.016370( 40) 0 15 H 14 0.000028( 14) 12 -0.001082( 28) 10 -0.001171( 41) 0 16 H 14 -0.000291( 15) 12 -0.000261( 29) 10 0.001340( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040213636 RMS 0.010078737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039293 Magnitude of corrector gradient = 0.0109039529 Magnitude of analytic gradient = 0.0107362409 Magnitude of difference = 0.0017342282 Angle between gradients (degrees)= 9.1502 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 = 0.31323 NET REACTION COORDINATE UP TO THIS POINT = 5.96408 # 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 -0.203234 1.252428 0.804437 2 1 0 -0.321033 1.309652 1.872704 3 6 0 0.901283 1.695925 0.242791 4 1 0 1.697952 2.128117 0.818669 5 1 0 1.058574 1.640916 -0.816579 6 6 0 -1.310143 0.562637 0.046334 7 1 0 -1.387533 0.965919 -0.957004 8 1 0 -2.262315 0.722128 0.541728 9 1 0 -1.882551 -1.447402 -0.541820 10 6 0 -1.041132 -0.974143 -0.046394 11 1 0 -0.976971 -1.379809 0.956931 12 6 0 0.234276 -1.246960 -0.804469 13 1 0 0.142892 -1.340641 -1.872739 14 6 0 1.423747 -1.289047 -0.242694 15 1 0 2.319841 -1.424894 -0.818565 16 1 0 1.553027 -1.184265 0.816490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076265 0.000000 3 C 1.316090 2.073615 0.000000 4 H 2.093213 2.420160 1.073828 0.000000 5 H 2.090640 3.040608 1.072395 1.822143 0.000000 6 C 1.508569 2.207259 2.492657 3.477911 2.741920 7 H 2.141804 3.043488 2.685348 3.744854 2.541413 8 H 2.142440 2.425954 3.323551 4.211557 3.703710 9 H 3.452767 3.983668 4.271516 5.239778 4.273573 10 C 2.526580 3.068745 3.314493 4.227875 3.441000 11 H 2.747835 2.915835 3.673958 4.413601 4.051366 12 C 3.004485 3.743245 3.194091 4.020953 3.003238 13 H 3.743138 4.611683 3.777744 4.657700 3.292967 14 C 3.194158 3.777883 3.068993 3.588689 3.007886 15 H 4.020957 4.657777 3.588634 3.961208 3.315116 16 H 3.003676 3.293526 3.008220 3.315551 3.300462 6 7 8 9 10 6 C 0.000000 7 H 1.084119 0.000000 8 H 1.085119 1.752391 0.000000 9 H 2.171137 2.498308 2.454620 0.000000 10 C 1.562900 2.170954 2.171292 1.085084 0.000000 11 H 2.171010 3.055184 2.498528 1.752398 1.084133 12 C 2.526605 2.747792 3.452900 2.142456 1.508566 13 H 3.068651 2.915646 3.983677 2.425936 2.207208 14 C 3.314577 3.674017 4.271673 3.323576 2.492654 15 H 4.227897 4.413590 5.239871 4.211555 3.477868 16 H 3.441300 4.051600 4.273951 3.703707 2.741967 11 12 13 14 15 11 H 0.000000 12 C 2.141798 0.000000 13 H 3.043462 1.076256 0.000000 14 C 2.685290 1.316132 2.073715 0.000000 15 H 3.744781 2.093189 2.420224 1.073810 0.000000 16 H 2.541427 2.090585 3.040540 1.072176 1.821897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7153778 3.2152325 2.1710246 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7744269767 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=4687208. SCF Done: E(RHF) = -231.685135513 A.U. after 10 cycles Convg = 0.5386D-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 -0.001116812 0.001254726 0.000369089 2 1 -0.000149771 -0.000007266 -0.000032898 3 6 -0.001428725 0.005623372 0.002164199 4 1 -0.000337939 0.000664851 0.000295003 5 1 -0.000031196 0.000517642 0.000044582 6 6 0.000878086 0.001637945 -0.000969088 7 1 0.000285935 -0.000195868 -0.000073749 8 1 0.000271930 -0.000097660 -0.000431738 9 1 0.000211958 0.000154657 0.000420817 10 6 0.001367672 -0.001235897 0.000994222 11 1 0.000196808 0.000289226 0.000065754 12 6 -0.000592956 -0.001546780 -0.000322592 13 1 -0.000127700 -0.000040954 0.000027852 14 6 0.000503301 -0.005808768 -0.002360811 15 1 -0.000078317 -0.000743092 -0.000308198 16 1 0.000147728 -0.000466134 0.000117556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808768 RMS 0.001407807 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000033( 1) 3 C 1 -0.002767( 2) 2 -0.000153( 16) 4 H 3 0.000052( 3) 1 -0.001075( 17) 2 -0.001068( 30) 0 5 H 3 0.000077( 4) 1 -0.000199( 18) 2 -0.001388( 31) 0 6 C 1 0.001211( 5) 3 0.011080( 19) 5 0.002286( 32) 0 7 H 6 0.000000( 6) 1 -0.000333( 20) 3 0.000558( 33) 0 8 H 6 -0.000450( 7) 1 0.000525( 21) 3 -0.000043( 34) 0 9 H 6 -0.000322( 8) 1 -0.001316( 22) 3 0.000918( 35) 0 10 C 6 0.009795( 9) 1 0.035168( 23) 3 0.015104( 36) 0 11 H 10 -0.000009( 10) 6 -0.000523( 24) 1 -0.000495( 37) 0 12 C 10 0.001212( 11) 6 0.034759( 25) 1 -0.010276( 38) 0 13 H 12 -0.000028( 12) 10 -0.000260( 26) 6 -0.000073( 39) 0 14 C 12 -0.002830( 13) 10 0.010810( 27) 6 0.014050( 40) 0 15 H 14 0.000071( 14) 12 -0.001086( 28) 10 -0.001072( 41) 0 16 H 14 0.000228( 15) 12 -0.000166( 29) 10 0.000783( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035168255 RMS 0.008926976 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 -0.203454 1.252232 0.804349 2 1 0 -0.320765 1.308836 1.872565 3 6 0 0.901339 1.695946 0.242695 4 1 0 1.697782 2.128432 0.818690 5 1 0 1.058175 1.640859 -0.817009 6 6 0 -1.310269 0.564700 0.046498 7 1 0 -1.387300 0.965850 -0.957216 8 1 0 -2.262138 0.721277 0.541432 9 1 0 -1.882637 -1.446797 -0.541567 10 6 0 -1.040584 -0.976129 -0.046563 11 1 0 -0.976855 -1.379579 0.957145 12 6 0 0.234007 -1.246871 -0.804335 13 1 0 0.143000 -1.339958 -1.872561 14 6 0 1.423781 -1.289044 -0.242662 15 1 0 2.319817 -1.425387 -0.818598 16 1 0 1.552503 -1.183704 0.817210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076127 0.000000 3 C 1.316399 2.073612 0.000000 4 H 2.093473 2.420107 1.073841 0.000000 5 H 2.090823 3.040645 1.072662 1.822727 0.000000 6 C 1.507341 2.206213 2.491871 3.477054 2.741038 7 H 2.141639 3.043484 2.685274 3.744752 2.540796 8 H 2.142246 2.426122 3.323674 4.211641 3.703440 9 H 3.451942 3.982586 4.271115 5.239462 4.272923 10 C 2.527930 3.069569 3.315829 4.229138 3.441948 11 H 2.747348 2.914794 3.673813 4.413501 4.051174 12 C 3.004122 3.742352 3.194022 4.021134 3.003065 13 H 3.742369 4.610548 3.777049 4.657242 3.291961 14 C 3.194089 3.777116 3.068987 3.588967 3.007968 15 H 4.021256 4.657360 3.589031 3.961978 3.315661 16 H 3.002888 3.291757 3.007734 3.315321 3.300483 6 7 8 9 10 6 C 0.000000 7 H 1.083650 0.000000 8 H 1.084219 1.752457 0.000000 9 H 2.172452 2.497798 2.453050 0.000000 10 C 1.567018 2.172737 2.172354 1.084256 0.000000 11 H 2.172708 3.055206 2.497672 1.752454 1.083634 12 C 2.527943 2.747389 3.451874 2.142242 1.507349 13 H 3.069609 2.914863 3.982555 2.426143 2.206244 14 C 3.315872 3.673869 4.271088 3.323647 2.491880 15 H 4.229227 4.413609 5.239481 4.211630 3.477091 16 H 3.441857 4.051125 4.272762 3.703469 2.741038 11 12 13 14 15 11 H 0.000000 12 C 2.141637 0.000000 13 H 3.043498 1.076130 0.000000 14 C 2.685291 1.316365 2.073539 0.000000 15 H 3.744784 2.093484 2.420055 1.073858 0.000000 16 H 2.540788 2.090892 3.040721 1.072844 1.822923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156256 3.2140450 2.1706933 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7548837767 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=4687208. SCF Done: E(RHF) = -231.685137497 A.U. after 8 cycles Convg = 0.8296D-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 -0.000603400 0.001755602 0.000331442 2 1 -0.000173812 0.000020047 0.000069934 3 6 -0.001734425 0.005462729 0.002120753 4 1 -0.000308481 0.000578363 0.000258238 5 1 -0.000022942 0.000604920 0.000248745 6 6 0.001387117 -0.000649083 -0.001280324 7 1 0.000233600 0.000039351 -0.000259138 8 1 -0.000189094 0.000202910 -0.000175176 9 1 -0.000094084 -0.000233042 0.000186506 10 6 0.001083915 0.001074154 0.001252960 11 1 0.000237113 0.000036857 0.000269167 12 6 -0.000001680 -0.001863659 -0.000359017 13 1 -0.000167374 -0.000082506 -0.000068538 14 6 0.000279794 -0.005692836 -0.001966666 15 1 -0.000104980 -0.000646327 -0.000246656 16 1 0.000178733 -0.000607480 -0.000382230 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692836 RMS 0.001378695 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000070( 1) 3 C 1 -0.003062( 2) 2 -0.000074( 16) 4 H 3 0.000034( 3) 1 -0.000954( 17) 2 -0.000932( 30) 0 5 H 3 -0.000101( 4) 1 -0.000206( 18) 2 -0.001073( 31) 0 6 C 1 0.001594( 5) 3 0.010850( 19) 5 0.002209( 32) 0 7 H 6 0.000236( 6) 1 -0.000456( 20) 3 0.000234( 33) 0 8 H 6 0.000070( 7) 1 0.000336( 21) 3 0.000488( 34) 0 9 H 6 0.000177( 8) 1 -0.000278( 22) 3 0.000927( 35) 0 10 C 6 0.008045( 9) 1 0.034025( 23) 3 0.014391( 36) 0 11 H 10 0.000246( 10) 6 -0.000111( 24) 1 -0.000519( 37) 0 12 C 10 0.001589( 11) 6 0.034905( 25) 1 -0.010239( 38) 0 13 H 12 0.000069( 12) 10 -0.000340( 26) 6 -0.000148( 39) 0 14 C 12 -0.003011( 13) 10 0.010501( 27) 6 0.014238( 40) 0 15 H 14 0.000019( 14) 12 -0.000944( 28) 10 -0.000931( 41) 0 16 H 14 -0.000224( 15) 12 -0.000245( 29) 10 0.001234( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034905152 RMS 0.008756490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069960 Magnitude of corrector gradient = 0.0095823577 Magnitude of analytic gradient = 0.0095518758 Magnitude of difference = 0.0023796114 Angle between gradients (degrees)= 14.2869 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 -0.203286 1.252330 0.804321 2 1 0 -0.320751 1.308753 1.872587 3 6 0 0.901207 1.695803 0.242818 4 1 0 1.697804 2.127665 0.818855 5 1 0 1.058260 1.641357 -0.816583 6 6 0 -1.310084 0.563246 0.046250 7 1 0 -1.387115 0.966027 -0.957288 8 1 0 -2.262331 0.722401 0.541257 9 1 0 -1.882464 -1.447713 -0.541357 10 6 0 -1.040882 -0.974696 -0.046315 11 1 0 -0.976561 -1.379742 0.957219 12 6 0 0.234190 -1.246886 -0.804346 13 1 0 0.142873 -1.339734 -1.872620 14 6 0 1.423629 -1.288957 -0.242728 15 1 0 2.319554 -1.424525 -0.818743 16 1 0 1.552842 -1.184779 0.816526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076185 0.000000 3 C 1.316001 2.073436 0.000000 4 H 2.092980 2.419821 1.073727 0.000000 5 H 2.090495 3.040383 1.072362 1.822133 0.000000 6 C 1.508148 2.206822 2.492214 3.477314 2.741506 7 H 2.141656 3.043483 2.685004 3.744437 2.540813 8 H 2.142358 2.426105 3.323335 4.211235 3.703314 9 H 3.452640 3.982986 4.271470 5.239449 4.273870 10 C 2.526815 3.068373 3.314646 4.227714 3.441430 11 H 2.747569 2.914788 3.673603 4.412853 4.051408 12 C 3.004210 3.742355 3.193883 4.020516 3.003529 13 H 3.742277 4.610424 3.776855 4.656684 3.292423 14 C 3.193947 3.776971 3.068790 3.588236 3.008245 15 H 4.020524 4.656745 3.588185 3.960601 3.315192 16 H 3.003936 3.292919 3.008575 3.315615 3.301317 6 7 8 9 10 6 C 0.000000 7 H 1.084092 0.000000 8 H 1.084959 1.752425 0.000000 9 H 2.171833 2.498902 2.454739 0.000000 10 C 1.564067 2.171671 2.171938 1.084930 0.000000 11 H 2.171705 3.055573 2.499046 1.752431 1.084104 12 C 2.526831 2.747545 3.452731 2.142363 1.508146 13 H 3.068302 2.914658 3.982990 2.426090 2.206789 14 C 3.314717 3.673668 4.271591 3.323347 2.492219 15 H 4.227732 4.412860 5.239519 4.211227 3.477286 16 H 3.441694 4.051633 4.274184 3.703283 2.741538 11 12 13 14 15 11 H 0.000000 12 C 2.141653 0.000000 13 H 3.043473 1.076183 0.000000 14 C 2.684963 1.316037 2.073515 0.000000 15 H 3.744385 2.092966 2.419873 1.073710 0.000000 16 H 2.540803 2.090437 3.040317 1.072178 1.821930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160976 3.2152215 2.1712421 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7817052753 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=4687208. SCF Done: E(RHF) = -231.685137698 A.U. after 8 cycles Convg = 0.9604D-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 -0.001110899 0.001267531 0.000450011 2 1 -0.000166908 0.000017193 0.000028558 3 6 -0.001395651 0.005666515 0.002111025 4 1 -0.000261198 0.000677999 0.000317726 5 1 -0.000013312 0.000525078 0.000019550 6 6 0.000917208 0.001056140 -0.001113632 7 1 0.000277437 -0.000186388 -0.000076319 8 1 0.000196027 -0.000064620 -0.000379173 9 1 0.000151377 0.000105848 0.000370319 10 6 0.001216360 -0.000677028 0.001133648 11 1 0.000193543 0.000274702 0.000069482 12 6 -0.000585815 -0.001561785 -0.000417521 13 1 -0.000139516 -0.000067420 -0.000029369 14 6 0.000556147 -0.005835640 -0.002271324 15 1 -0.000004113 -0.000728862 -0.000329242 16 1 0.000169314 -0.000469264 0.000116259 ------------------------------------------------------------------- Cartesian Forces: Max 0.005835640 RMS 0.001391270 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000029( 1) 3 C 1 -0.002629( 2) 2 -0.000107( 16) 4 H 3 0.000130( 3) 1 -0.001031( 17) 2 -0.001060( 30) 0 5 H 3 0.000104( 4) 1 -0.000164( 18) 2 -0.001272( 31) 0 6 C 1 0.001379( 5) 3 0.011169( 19) 5 0.002176( 32) 0 7 H 6 0.000006( 6) 1 -0.000327( 20) 3 0.000538( 33) 0 8 H 6 -0.000359( 7) 1 0.000488( 21) 3 0.000012( 34) 0 9 H 6 -0.000248( 8) 1 -0.001061( 22) 3 0.000885( 35) 0 10 C 6 0.009310( 9) 1 0.035151( 23) 3 0.015085( 36) 0 11 H 10 -0.000002( 10) 6 -0.000497( 24) 1 -0.000485( 37) 0 12 C 10 0.001380( 11) 6 0.035000( 25) 1 -0.010335( 38) 0 13 H 12 0.000029( 12) 10 -0.000284( 26) 6 -0.000121( 39) 0 14 C 12 -0.002680( 13) 10 0.010871( 27) 6 0.014188( 40) 0 15 H 14 0.000146( 14) 12 -0.001040( 28) 10 -0.001062( 41) 0 16 H 14 0.000230( 15) 12 -0.000130( 29) 10 0.000806( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035151300 RMS 0.008942475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042942 Magnitude of corrector gradient = 0.0094854372 Magnitude of analytic gradient = 0.0096390013 Magnitude of difference = 0.0018899280 Angle between gradients (degrees)= 11.3055 Pt 20 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: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31377 NET REACTION COORDINATE UP TO THIS POINT = 6.27785 # OF POINTS ALONG THE PATH = 20 # 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 -0.207265 1.258924 0.806307 2 1 0 -0.330372 1.309833 1.874244 3 6 0 0.894535 1.721057 0.251774 4 1 0 1.681751 2.163295 0.833527 5 1 0 1.057157 1.670711 -0.808026 6 6 0 -1.305550 0.567454 0.041363 7 1 0 -1.373491 0.962082 -0.965364 8 1 0 -2.261814 0.724317 0.526711 9 1 0 -1.881273 -1.449765 -0.526910 10 6 0 -1.035264 -0.977130 -0.041444 11 1 0 -0.965292 -1.371236 0.965297 12 6 0 0.232696 -1.254545 -0.806222 13 1 0 0.134434 -1.344562 -1.874173 14 6 0 1.425872 -1.314893 -0.251808 15 1 0 2.316595 -1.463773 -0.833452 16 1 0 1.561553 -1.211420 0.808440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076214 0.000000 3 C 1.317208 2.074105 0.000000 4 H 2.094519 2.420771 1.074114 0.000000 5 H 2.091507 3.041388 1.073385 1.824131 0.000000 6 C 1.506486 2.204893 2.493080 3.478247 2.742448 7 H 2.141732 3.045062 2.683544 3.743451 2.536723 8 H 2.141297 2.426755 3.321388 4.209098 3.700372 9 H 3.452067 3.973187 4.285507 5.253583 4.295435 10 C 2.530653 3.065442 3.330213 4.243821 3.460771 11 H 2.741828 2.901282 3.678362 4.417817 4.060592 12 C 3.018500 3.752063 3.226700 4.058346 3.039221 13 H 3.752315 4.616545 3.807286 4.693708 3.328657 14 C 3.226652 3.807057 3.122965 3.652564 3.059275 15 H 4.058541 4.693713 3.652822 4.041963 3.378138 16 H 3.038309 3.327467 3.058465 3.376948 3.342761 6 7 8 9 10 6 C 0.000000 7 H 1.083442 0.000000 8 H 1.083794 1.752695 0.000000 9 H 2.173376 2.503416 2.445723 0.000000 10 C 1.570240 2.174528 2.173051 1.083878 0.000000 11 H 2.174385 3.055888 2.502932 1.752675 1.083394 12 C 2.530669 2.742007 3.451838 2.141259 1.506508 13 H 3.065720 2.901789 3.973225 2.426780 2.205016 14 C 3.330143 3.678344 4.285266 3.321307 2.493096 15 H 4.243951 4.418021 5.253533 4.209069 3.478370 16 H 3.460214 4.060170 4.294716 3.700408 2.742381 11 12 13 14 15 11 H 0.000000 12 C 2.141745 0.000000 13 H 3.045111 1.076234 0.000000 14 C 2.683689 1.317075 2.073828 0.000000 15 H 3.743641 2.094553 2.420566 1.074180 0.000000 16 H 2.536748 2.091615 3.041515 1.073892 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7366645 3.1526601 2.1482316 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2352666426 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=4687208. SCF Done: E(RHF) = -231.686020573 A.U. after 9 cycles Convg = 0.8904D-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 0.000521909 0.002358966 -0.000006877 2 1 -0.000147101 0.000007297 0.000035624 3 6 -0.002283359 0.004287615 0.002032748 4 1 -0.000429556 0.000269722 0.000107327 5 1 -0.000072073 0.000701818 0.000626796 6 6 0.001663896 -0.002875868 -0.001530423 7 1 0.000203958 0.000194211 -0.000300995 8 1 -0.000427595 0.000423019 -0.000026929 9 1 -0.000229617 -0.000479242 0.000053623 10 6 0.000611018 0.003256719 0.001457694 11 1 0.000271583 -0.000135674 0.000328786 12 6 0.001173006 -0.002061262 -0.000117005 13 1 -0.000175494 -0.000064774 -0.000024821 14 6 -0.000491196 -0.004734628 -0.001569961 15 1 -0.000355202 -0.000386400 -0.000067664 16 1 0.000165823 -0.000761519 -0.000997921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734628 RMS 0.001406331 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000036( 1) 3 C 1 -0.003762( 2) 2 -0.000117( 16) 4 H 3 -0.000225( 3) 1 -0.000744( 17) 2 -0.000516( 30) 0 5 H 3 -0.000447( 4) 1 -0.000333( 18) 2 -0.001228( 31) 0 6 C 1 0.001605( 5) 3 0.008769( 19) 5 0.002676( 32) 0 7 H 6 0.000312( 6) 1 -0.000547( 20) 3 -0.000010( 33) 0 8 H 6 0.000346( 7) 1 0.000169( 21) 3 0.000864( 34) 0 9 H 6 0.000476( 8) 1 0.000116( 22) 3 0.000891( 35) 0 10 C 6 0.005102( 9) 1 0.028178( 23) 3 0.011718( 36) 0 11 H 10 0.000344( 10) 6 0.000210( 24) 1 -0.000539( 37) 0 12 C 10 0.001590( 11) 6 0.029632( 25) 1 -0.008956( 38) 0 13 H 12 0.000025( 12) 10 -0.000357( 26) 6 -0.000116( 39) 0 14 C 12 -0.003569( 13) 10 0.008420( 27) 6 0.012109( 40) 0 15 H 14 -0.000282( 14) 12 -0.000710( 28) 10 -0.000499( 41) 0 16 H 14 -0.000791( 15) 12 -0.000417( 29) 10 0.001719( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029632091 RMS 0.007334532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206619 1.259422 0.806086 2 1 0 -0.330482 1.309799 1.874045 3 6 0 0.893981 1.720050 0.252126 4 1 0 1.681216 2.160773 0.834182 5 1 0 1.057201 1.673039 -0.806245 6 6 0 -1.304938 0.563337 0.040563 7 1 0 -1.372565 0.961931 -0.965661 8 1 0 -2.262134 0.726610 0.525886 9 1 0 -1.880871 -1.451497 -0.525970 10 6 0 -1.036012 -0.973044 -0.040633 11 1 0 -0.964254 -1.370996 0.965602 12 6 0 0.233438 -1.254709 -0.806128 13 1 0 0.133981 -1.344108 -1.874080 14 6 0 1.425093 -1.314173 -0.252000 15 1 0 2.315182 -1.461224 -0.834042 16 1 0 1.562660 -1.215126 0.806014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076298 0.000000 3 C 1.315436 2.073220 0.000000 4 H 2.092163 2.419174 1.073669 0.000000 5 H 2.089959 3.039994 1.071913 1.821615 0.000000 6 C 1.508928 2.206451 2.493590 3.478326 2.743761 7 H 2.141732 3.044812 2.682346 3.741956 2.536701 8 H 2.141854 2.426710 3.320080 4.207360 3.699768 9 H 3.453487 3.973479 4.285318 5.252331 4.298087 10 C 2.527593 3.061884 3.326160 4.239038 3.459691 11 H 2.741998 2.900620 3.676500 4.414655 4.061019 12 C 3.018896 3.752071 3.225742 4.056131 3.041430 13 H 3.752021 4.615993 3.806234 4.691781 3.331034 14 C 3.225744 3.806224 3.121335 3.649745 3.060387 15 H 4.056034 4.691678 3.649668 4.037790 3.377409 16 H 3.041995 3.331655 3.060912 3.378097 3.346097 6 7 8 9 10 6 C 0.000000 7 H 1.084406 0.000000 8 H 1.085551 1.752547 0.000000 9 H 2.170764 2.505262 2.448655 0.000000 10 C 1.561851 2.170961 2.170977 1.085475 0.000000 11 H 2.171038 3.055985 2.505552 1.752556 1.084446 12 C 2.527602 2.741931 3.453659 2.141849 1.508914 13 H 3.061812 2.900469 3.973547 2.426636 2.206378 14 C 3.326215 3.676527 4.285504 3.320138 2.493609 15 H 4.238991 4.414576 5.252413 4.207359 3.478264 16 H 3.460052 4.061274 4.298587 3.699724 2.743813 11 12 13 14 15 11 H 0.000000 12 C 2.141732 0.000000 13 H 3.044772 1.076293 0.000000 14 C 2.682306 1.315536 2.073405 0.000000 15 H 3.741866 2.092149 2.419304 1.073618 0.000000 16 H 2.536742 2.089832 3.039846 1.071508 1.821163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7395870 3.1566998 2.1503249 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3470691659 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=4687208. SCF Done: E(RHF) = -231.686030115 A.U. after 9 cycles Convg = 0.9659D-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 -0.001741710 0.000503225 0.000515103 2 1 -0.000093813 0.000003552 -0.000017836 3 6 -0.000768896 0.005399599 0.002135486 4 1 -0.000177882 0.000567088 0.000323727 5 1 0.000015283 0.000342222 -0.000476158 6 6 0.000620219 0.001840336 -0.001001266 7 1 0.000261378 -0.000315551 0.000059799 8 1 0.000477702 -0.000188373 -0.000501907 9 1 0.000355251 0.000292697 0.000479969 10 6 0.001206348 -0.001507213 0.001060458 11 1 0.000129158 0.000400318 -0.000083719 12 6 -0.001369438 -0.001056397 -0.000438062 13 1 -0.000061670 -0.000023109 0.000015253 14 6 0.000945773 -0.005401917 -0.002492099 15 1 0.000058261 -0.000600799 -0.000356134 16 1 0.000144036 -0.000255678 0.000777387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401917 RMS 0.001371317 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000018( 1) 3 C 1 -0.001758( 2) 2 -0.000279( 16) 4 H 3 0.000171( 3) 1 -0.000913( 17) 2 -0.000847( 30) 0 5 H 3 0.000543( 4) 1 -0.000055( 18) 2 -0.001773( 31) 0 6 C 1 0.000918( 5) 3 0.010176( 19) 5 0.002164( 32) 0 7 H 6 -0.000152( 6) 1 -0.000178( 20) 3 0.000666( 33) 0 8 H 6 -0.000661( 7) 1 0.000506( 21) 3 -0.000229( 34) 0 9 H 6 -0.000499( 8) 1 -0.001786( 22) 3 0.000781( 35) 0 10 C 6 0.008618( 9) 1 0.031522( 23) 3 0.013921( 36) 0 11 H 10 -0.000179( 10) 6 -0.000694( 24) 1 -0.000378( 37) 0 12 C 10 0.000927( 11) 6 0.030603( 25) 1 -0.009414( 38) 0 13 H 12 -0.000015( 12) 10 -0.000125( 26) 6 -0.000041( 39) 0 14 C 12 -0.001899( 13) 10 0.010036( 27) 6 0.012360( 40) 0 15 H 14 0.000216( 14) 12 -0.000940( 28) 10 -0.000854( 41) 0 16 H 14 0.000825( 15) 12 0.000028( 29) 10 0.000181( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.031521743 RMS 0.007973781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000366251 Magnitude of corrector gradient = 0.0088825962 Magnitude of analytic gradient = 0.0095007654 Magnitude of difference = 0.0053841616 Angle between gradients (degrees)= 33.8489 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207188 1.258681 0.806033 2 1 0 -0.330282 1.309265 1.873955 3 6 0 0.894448 1.720641 0.251861 4 1 0 1.681497 2.161956 0.834061 5 1 0 1.057283 1.671526 -0.807856 6 6 0 -1.305301 0.566247 0.040837 7 1 0 -1.372704 0.961461 -0.965806 8 1 0 -2.261788 0.724952 0.525734 9 1 0 -1.881048 -1.450241 -0.525885 10 6 0 -1.035404 -0.975912 -0.040907 11 1 0 -0.964676 -1.370461 0.965742 12 6 0 0.232689 -1.254266 -0.805978 13 1 0 0.134243 -1.343814 -1.873901 14 6 0 1.425670 -1.314549 -0.251871 15 1 0 2.315886 -1.462526 -0.833997 16 1 0 1.562054 -1.212356 0.808161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076182 0.000000 3 C 1.316859 2.073737 0.000000 4 H 2.093758 2.419859 1.073854 0.000000 5 H 2.091404 3.041165 1.073279 1.823749 0.000000 6 C 1.506931 2.205235 2.493201 3.477996 2.742941 7 H 2.141537 3.044972 2.683103 3.742840 2.536528 8 H 2.141217 2.426898 3.320877 4.208270 3.700094 9 H 3.451676 3.972277 4.285179 5.252537 4.296362 10 C 2.529160 3.063646 3.328879 4.241855 3.460705 11 H 2.740744 2.899696 3.677075 4.415602 4.060499 12 C 3.017777 3.751090 3.225991 4.057013 3.039773 13 H 3.751213 4.615305 3.806265 4.692279 3.328773 14 C 3.225973 3.806167 3.122229 3.651134 3.059652 15 H 4.057163 4.692339 3.651318 4.040018 3.377433 16 H 3.039119 3.327977 3.059025 3.376525 3.344112 6 7 8 9 10 6 C 0.000000 7 H 1.083544 0.000000 8 H 1.084057 1.752455 0.000000 9 H 2.172299 2.503647 2.445881 0.000000 10 C 1.567730 2.173160 2.172105 1.084116 0.000000 11 H 2.173088 3.055360 2.503370 1.752442 1.083519 12 C 2.529185 2.740854 3.451548 2.141201 1.506942 13 H 3.063795 2.899968 3.972280 2.426906 2.205288 14 C 3.328855 3.677067 4.285042 3.320826 2.493204 15 H 4.241963 4.415743 5.252526 4.208247 3.478064 16 H 3.460338 4.060202 4.295893 3.700165 2.742919 11 12 13 14 15 11 H 0.000000 12 C 2.141536 0.000000 13 H 3.044981 1.076183 0.000000 14 C 2.683182 1.316766 2.073553 0.000000 15 H 3.742944 2.093769 2.419724 1.073896 0.000000 16 H 2.536571 2.091510 3.041280 1.073644 1.824152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7376055 3.1548521 2.1493914 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2848015545 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=4687208. SCF Done: E(RHF) = -231.686031226 A.U. after 9 cycles Convg = 0.6847D-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 0.000135650 0.002035987 0.000067744 2 1 -0.000164406 -0.000011920 0.000064108 3 6 -0.002076022 0.004453900 0.001883701 4 1 -0.000276121 0.000406518 0.000188791 5 1 -0.000066425 0.000624011 0.000551006 6 6 0.001435511 -0.001637750 -0.001367367 7 1 0.000205609 0.000122164 -0.000297009 8 1 -0.000312752 0.000302006 -0.000089843 9 1 -0.000168872 -0.000350014 0.000106894 10 6 0.000800120 0.002015865 0.001326470 11 1 0.000242697 -0.000055648 0.000312435 12 6 0.000732261 -0.001875629 -0.000142274 13 1 -0.000182502 -0.000056542 -0.000065451 14 6 -0.000296977 -0.004835569 -0.001558012 15 1 -0.000147908 -0.000467545 -0.000162741 16 1 0.000140138 -0.000669836 -0.000818452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835569 RMS 0.001274990 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000064( 1) 3 C 1 -0.003371( 2) 2 -0.000079( 16) 4 H 3 -0.000021( 3) 1 -0.000750( 17) 2 -0.000667( 30) 0 5 H 3 -0.000391( 4) 1 -0.000301( 18) 2 -0.001205( 31) 0 6 C 1 0.001520( 5) 3 0.009123( 19) 5 0.002489( 32) 0 7 H 6 0.000293( 6) 1 -0.000483( 20) 3 0.000100( 33) 0 8 H 6 0.000218( 7) 1 0.000246( 21) 3 0.000654( 34) 0 9 H 6 0.000326( 8) 1 -0.000021( 22) 3 0.000873( 35) 0 10 C 6 0.006165( 9) 1 0.028803( 23) 3 0.012203( 36) 0 11 H 10 0.000310( 10) 6 0.000051( 24) 1 -0.000506( 37) 0 12 C 10 0.001512( 11) 6 0.029990( 25) 1 -0.009064( 38) 0 13 H 12 0.000065( 12) 10 -0.000371( 26) 6 -0.000101( 39) 0 14 C 12 -0.003239( 13) 10 0.008755( 27) 6 0.012270( 40) 0 15 H 14 -0.000056( 14) 12 -0.000725( 28) 10 -0.000657( 41) 0 16 H 14 -0.000639( 15) 12 -0.000376( 29) 10 0.001482( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029990407 RMS 0.007479908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000201335 Magnitude of corrector gradient = 0.0086667733 Magnitude of analytic gradient = 0.0088333907 Magnitude of difference = 0.0040800320 Angle between gradients (degrees)= 26.9426 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206700 1.259247 0.806012 2 1 0 -0.330152 1.309350 1.873998 3 6 0 0.894053 1.720215 0.252011 4 1 0 1.681627 2.160481 0.833880 5 1 0 1.056861 1.672490 -0.806852 6 6 0 -1.305090 0.564293 0.040665 7 1 0 -1.372732 0.962053 -0.965663 8 1 0 -2.262008 0.726624 0.525940 9 1 0 -1.880724 -1.451595 -0.526044 10 6 0 -1.035842 -0.973998 -0.040734 11 1 0 -0.964418 -1.371098 0.965607 12 6 0 0.233310 -1.254592 -0.806028 13 1 0 0.134201 -1.343726 -1.874012 14 6 0 1.425203 -1.314282 -0.251915 15 1 0 2.315477 -1.460878 -0.833759 16 1 0 1.562112 -1.214427 0.806704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076265 0.000000 3 C 1.315700 2.073242 0.000000 4 H 2.092553 2.419406 1.073628 0.000000 5 H 2.090140 3.040170 1.072368 1.822215 0.000000 6 C 1.508369 2.206066 2.493402 3.478144 2.743209 7 H 2.141678 3.044875 2.682509 3.742151 2.536309 8 H 2.141592 2.426705 3.320087 4.207496 3.699444 9 H 3.453316 3.973323 4.285457 5.252317 4.297460 10 C 2.528208 3.062332 3.327008 4.239640 3.459803 11 H 2.741955 2.900391 3.676867 4.414856 4.060862 12 C 3.018554 3.751511 3.225757 4.055816 3.040731 13 H 3.751561 4.615411 3.805928 4.691127 3.329818 14 C 3.225735 3.805814 3.121575 3.649477 3.060136 15 H 4.055774 4.690998 3.649479 4.036958 3.376808 16 H 3.041013 3.330049 3.060410 3.377133 3.345613 6 7 8 9 10 6 C 0.000000 7 H 1.084197 0.000000 8 H 1.085143 1.752460 0.000000 9 H 2.171709 2.505398 2.448814 0.000000 10 C 1.563796 2.171930 2.171800 1.085104 0.000000 11 H 2.171937 3.056160 2.505491 1.752461 1.084210 12 C 2.528222 2.741965 3.453400 2.141574 1.508362 13 H 3.062365 2.900442 3.973404 2.426639 2.206039 14 C 3.327032 3.676897 4.285543 3.320113 2.493418 15 H 4.239627 4.414848 5.252363 4.207479 3.478115 16 H 3.459987 4.060992 4.297720 3.699403 2.743232 11 12 13 14 15 11 H 0.000000 12 C 2.141685 0.000000 13 H 3.044856 1.076270 0.000000 14 C 2.682513 1.315755 2.073343 0.000000 15 H 3.742124 2.092544 2.419466 1.073602 0.000000 16 H 2.536366 2.090032 3.040047 1.072096 1.821926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7391011 3.1561817 2.1500944 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3304480872 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=4687208. SCF Done: E(RHF) = -231.686034368 A.U. after 9 cycles Convg = 0.5178D-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 -0.001340763 0.000856602 0.000497565 2 1 -0.000120717 0.000003099 0.000010137 3 6 -0.001027684 0.005099325 0.001867027 4 1 -0.000177332 0.000574696 0.000326095 5 1 0.000001990 0.000450583 -0.000141534 6 6 0.000850893 0.000792056 -0.001131454 7 1 0.000259089 -0.000224004 -0.000029010 8 1 0.000258871 -0.000101544 -0.000388613 9 1 0.000191968 0.000161989 0.000378693 10 6 0.001069176 -0.000446357 0.001155073 11 1 0.000164638 0.000301371 0.000020508 12 6 -0.000915135 -0.001261756 -0.000461096 13 1 -0.000099515 -0.000032396 -0.000005704 14 6 0.000672035 -0.005187312 -0.002096316 15 1 0.000045338 -0.000603736 -0.000344016 16 1 0.000167149 -0.000382615 0.000342645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005187312 RMS 0.001251611 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000010( 1) 3 C 1 -0.002030( 2) 2 -0.000161( 16) 4 H 3 0.000175( 3) 1 -0.000919( 17) 2 -0.000859( 30) 0 5 H 3 0.000243( 4) 1 -0.000113( 18) 2 -0.001353( 31) 0 6 C 1 0.001090( 5) 3 0.009952( 19) 5 0.002066( 32) 0 7 H 6 -0.000046( 6) 1 -0.000259( 20) 3 0.000561( 33) 0 8 H 6 -0.000417( 7) 1 0.000468( 21) 3 -0.000066( 34) 0 9 H 6 -0.000311( 8) 1 -0.001155( 22) 3 0.000807( 35) 0 10 C 6 0.007798( 9) 1 0.030843( 23) 3 0.013430( 36) 0 11 H 10 -0.000055( 10) 6 -0.000537( 24) 1 -0.000430( 37) 0 12 C 10 0.001095( 11) 6 0.030480( 25) 1 -0.009315( 38) 0 13 H 12 0.000006( 12) 10 -0.000202( 26) 6 -0.000058( 39) 0 14 C 12 -0.002104( 13) 10 0.009742( 27) 6 0.012457( 40) 0 15 H 14 0.000199( 14) 12 -0.000934( 28) 10 -0.000861( 41) 0 16 H 14 0.000431( 15) 12 -0.000052( 29) 10 0.000576( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030843184 RMS 0.007840236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102425 Magnitude of corrector gradient = 0.0084844378 Magnitude of analytic gradient = 0.0086714132 Magnitude of difference = 0.0028557457 Angle between gradients (degrees)= 19.1236 Pt 21 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 -0.207058 1.258796 0.806046 2 1 0 -0.330046 1.309044 1.874013 3 6 0 0.894351 1.720497 0.251836 4 1 0 1.681809 2.161252 0.833874 5 1 0 1.056998 1.671868 -0.807643 6 6 0 -1.305217 0.565551 0.040829 7 1 0 -1.372882 0.961562 -0.965680 8 1 0 -2.261722 0.725107 0.525951 9 1 0 -1.880952 -1.450257 -0.526085 10 6 0 -1.035554 -0.975226 -0.040899 11 1 0 -0.964776 -1.370666 0.965615 12 6 0 0.232841 -1.254322 -0.806010 13 1 0 0.134336 -1.343472 -1.873972 14 6 0 1.425545 -1.314453 -0.251821 15 1 0 2.315935 -1.461717 -0.833790 16 1 0 1.561936 -1.212962 0.807857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076200 0.000000 3 C 1.316594 2.073620 0.000000 4 H 2.093566 2.419857 1.073835 0.000000 5 H 2.091042 3.040857 1.072993 1.823310 0.000000 6 C 1.507348 2.205517 2.493295 3.478146 2.742973 7 H 2.141613 3.045014 2.683034 3.742831 2.536499 8 H 2.141243 2.426855 3.320653 4.208178 3.699829 9 H 3.451878 3.972345 4.284991 5.252213 4.296334 10 C 2.528750 3.063090 3.328235 4.241082 3.460315 11 H 2.741107 2.899813 3.677108 4.415451 4.060668 12 C 3.017946 3.751028 3.225861 4.056460 3.040037 13 H 3.751112 4.615072 3.805862 4.691501 3.328759 14 C 3.225846 3.805787 3.121980 3.650333 3.059883 15 H 4.056569 4.691539 3.650476 4.038455 3.377124 16 H 3.039561 3.328183 3.059413 3.376442 3.344704 6 7 8 9 10 6 C 0.000000 7 H 1.083727 0.000000 8 H 1.084298 1.752401 0.000000 9 H 2.171715 2.503648 2.446216 0.000000 10 C 1.566331 2.172594 2.171621 1.084324 0.000000 11 H 2.172571 3.055444 2.503525 1.752394 1.083721 12 C 2.528774 2.741165 3.451826 2.141230 1.507354 13 H 3.063192 2.899980 3.972372 2.426847 2.205540 14 C 3.328231 3.677096 4.284935 3.320630 2.493305 15 H 4.241170 4.415547 5.252241 4.208167 3.478193 16 H 3.460059 4.060437 4.296038 3.699890 2.742965 11 12 13 14 15 11 H 0.000000 12 C 2.141607 0.000000 13 H 3.045003 1.076194 0.000000 14 C 2.683085 1.316542 2.073508 0.000000 15 H 3.742889 2.093578 2.419780 1.073857 0.000000 16 H 2.536540 2.091117 3.040934 1.073229 1.823567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7378945 3.1555196 2.1497196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3015752411 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=4687208. SCF Done: E(RHF) = -231.686033363 A.U. after 8 cycles Convg = 0.8181D-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 -0.000183488 0.001717587 0.000152980 2 1 -0.000161933 -0.000005805 0.000051657 3 6 -0.001825940 0.004610533 0.001937876 4 1 -0.000286666 0.000451293 0.000216224 5 1 -0.000041830 0.000574852 0.000333042 6 6 0.001281329 -0.000839211 -0.001291883 7 1 0.000225052 0.000033157 -0.000222188 8 1 -0.000197228 0.000211199 -0.000158601 9 1 -0.000104003 -0.000246727 0.000165318 10 6 0.000927244 0.001218048 0.001279173 11 1 0.000225475 0.000043350 0.000225771 12 6 0.000363994 -0.001680877 -0.000194747 13 1 -0.000168639 -0.000059512 -0.000056829 14 6 -0.000072311 -0.004914655 -0.001730188 15 1 -0.000130554 -0.000516342 -0.000201716 16 1 0.000149497 -0.000596890 -0.000505891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004914655 RMS 0.001222259 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000052( 1) 3 C 1 -0.003074( 2) 2 -0.000103( 16) 4 H 3 -0.000004( 3) 1 -0.000821( 17) 2 -0.000732( 30) 0 5 H 3 -0.000190( 4) 1 -0.000237( 18) 2 -0.001312( 31) 0 6 C 1 0.001398( 5) 3 0.009338( 19) 5 0.002427( 32) 0 7 H 6 0.000199( 6) 1 -0.000435( 20) 3 0.000221( 33) 0 8 H 6 0.000086( 7) 1 0.000311( 21) 3 0.000497( 34) 0 9 H 6 0.000198( 8) 1 -0.000224( 22) 3 0.000884( 35) 0 10 C 6 0.006725( 9) 1 0.029129( 23) 3 0.012495( 36) 0 11 H 10 0.000203( 10) 6 -0.000108( 24) 1 -0.000493( 37) 0 12 C 10 0.001394( 11) 6 0.030060( 25) 1 -0.009118( 38) 0 13 H 12 0.000057( 12) 10 -0.000343( 26) 6 -0.000107( 39) 0 14 C 12 -0.002999( 13) 10 0.008990( 27) 6 0.012291( 40) 0 15 H 14 -0.000023( 14) 12 -0.000806( 28) 10 -0.000726( 41) 0 16 H 14 -0.000350( 15) 12 -0.000289( 29) 10 0.001247( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030059576 RMS 0.007546277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050753 Magnitude of corrector gradient = 0.0083724657 Magnitude of analytic gradient = 0.0084680559 Magnitude of difference = 0.0020440770 Angle between gradients (degrees)= 13.9282 Pt 21 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 -0.206773 1.259135 0.806009 2 1 0 -0.329970 1.309210 1.874023 3 6 0 0.894115 1.720272 0.251934 4 1 0 1.681901 2.160295 0.833760 5 1 0 1.056793 1.672130 -0.807197 6 6 0 -1.305144 0.564718 0.040743 7 1 0 -1.372921 0.961990 -0.965608 8 1 0 -2.261927 0.726297 0.526084 9 1 0 -1.880750 -1.451330 -0.526199 10 6 0 -1.035753 -0.974416 -0.040812 11 1 0 -0.964637 -1.371077 0.965550 12 6 0 0.233210 -1.254521 -0.806013 13 1 0 0.134355 -1.343574 -1.874025 14 6 0 1.425269 -1.314312 -0.251855 15 1 0 2.315674 -1.460652 -0.833647 16 1 0 1.561904 -1.213931 0.807115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076262 0.000000 3 C 1.315903 2.073290 0.000000 4 H 2.092832 2.419529 1.073661 0.000000 5 H 2.090358 3.040356 1.072632 1.822581 0.000000 6 C 1.508067 2.205934 2.493320 3.478100 2.743011 7 H 2.141687 3.044965 2.682695 3.742405 2.536317 8 H 2.141479 2.426764 3.320203 4.207706 3.699478 9 H 3.453056 3.973230 4.285373 5.252219 4.296990 10 C 2.528451 3.062625 3.327377 4.239921 3.459812 11 H 2.741866 2.900355 3.677043 4.414988 4.060778 12 C 3.018388 3.751330 3.225746 4.055679 3.040325 13 H 3.751406 4.615270 3.805797 4.690852 3.329187 14 C 3.225720 3.805665 3.121638 3.649289 3.059904 15 H 4.055670 4.690741 3.649328 4.036480 3.376360 16 H 3.040440 3.329222 3.060019 3.376464 3.345219 6 7 8 9 10 6 C 0.000000 7 H 1.084048 0.000000 8 H 1.084941 1.752434 0.000000 9 H 2.171911 2.505012 2.448398 0.000000 10 C 1.564659 2.172233 2.171934 1.084927 0.000000 11 H 2.172214 3.056021 2.505008 1.752431 1.084049 12 C 2.528470 2.741906 3.453089 2.141461 1.508064 13 H 3.062690 2.900471 3.973292 2.426704 2.205923 14 C 3.327390 3.677073 4.285404 3.320211 2.493331 15 H 4.239930 4.415014 5.252242 4.207682 3.478086 16 H 3.459897 4.060835 4.297109 3.699453 2.743023 11 12 13 14 15 11 H 0.000000 12 C 2.141695 0.000000 13 H 3.044950 1.076268 0.000000 14 C 2.682714 1.315930 2.073343 0.000000 15 H 3.742403 2.092824 2.419555 1.073647 0.000000 16 H 2.536377 2.090277 3.040266 1.072457 1.822400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387535 3.1560404 2.1500158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3222795187 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=4687208. SCF Done: E(RHF) = -231.686033293 A.U. after 8 cycles Convg = 0.7291D-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 -0.001054061 0.001083976 0.000446264 2 1 -0.000139550 -0.000003151 0.000011730 3 6 -0.001189745 0.004927521 0.001773324 4 1 -0.000207539 0.000566052 0.000304836 5 1 -0.000016181 0.000505810 0.000053956 6 6 0.000944922 0.000280041 -0.001157321 7 1 0.000257799 -0.000149185 -0.000092955 8 1 0.000150230 -0.000030211 -0.000336449 9 1 0.000123701 0.000073067 0.000333636 10 6 0.000982732 0.000061947 0.001162818 11 1 0.000191966 0.000225966 0.000091954 12 6 -0.000596166 -0.001380168 -0.000429857 13 1 -0.000125342 -0.000036126 -0.000006870 14 6 0.000505053 -0.005065151 -0.001914995 15 1 0.000006438 -0.000603820 -0.000315173 16 1 0.000165743 -0.000456566 0.000075102 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065151 RMS 0.001206764 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000012( 1) 3 C 1 -0.002253( 2) 2 -0.000097( 16) 4 H 3 0.000137( 3) 1 -0.000915( 17) 2 -0.000863( 30) 0 5 H 3 0.000065( 4) 1 -0.000165( 18) 2 -0.001166( 31) 0 6 C 1 0.001181( 5) 3 0.009814( 19) 5 0.002051( 32) 0 7 H 6 0.000032( 6) 1 -0.000326( 20) 3 0.000472( 33) 0 8 H 6 -0.000299( 7) 1 0.000437( 21) 3 0.000064( 34) 0 9 H 6 -0.000200( 8) 1 -0.000939( 22) 3 0.000834( 35) 0 10 C 6 0.007446( 9) 1 0.030509( 23) 3 0.013132( 36) 0 11 H 10 0.000031( 10) 6 -0.000413( 24) 1 -0.000468( 37) 0 12 C 10 0.001184( 11) 6 0.030379( 25) 1 -0.009237( 38) 0 13 H 12 0.000007( 12) 10 -0.000255( 26) 6 -0.000065( 39) 0 14 C 12 -0.002289( 13) 10 0.009556( 27) 6 0.012476( 40) 0 15 H 14 0.000150( 14) 12 -0.000923( 28) 10 -0.000862( 41) 0 16 H 14 0.000187( 15) 12 -0.000125( 29) 10 0.000801( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030509119 RMS 0.007769745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025511 Magnitude of corrector gradient = 0.0083421652 Magnitude of analytic gradient = 0.0083607043 Magnitude of difference = 0.0014249455 Angle between gradients (degrees)= 9.7870 Pt 21 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: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30925 NET REACTION COORDINATE UP TO THIS POINT = 6.58711 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210570 1.265364 0.807794 2 1 0 -0.339297 1.308344 1.875510 3 6 0 0.887209 1.745264 0.261047 4 1 0 1.665862 2.193914 0.849107 5 1 0 1.055494 1.703847 -0.797842 6 6 0 -1.300101 0.566436 0.035041 7 1 0 -1.358442 0.957779 -0.974216 8 1 0 -2.261368 0.728886 0.510442 9 1 0 -1.879356 -1.453631 -0.510614 10 6 0 -1.030479 -0.974331 -0.035126 11 1 0 -0.952573 -1.362216 0.974148 12 6 0 0.231750 -1.261797 -0.807722 13 1 0 0.125388 -1.346344 -1.875410 14 6 0 1.427237 -1.340074 -0.261052 15 1 0 2.312020 -1.497944 -0.849025 16 1 0 1.571384 -1.243102 0.797994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076306 0.000000 3 C 1.316949 2.074055 0.000000 4 H 2.094018 2.420413 1.073966 0.000000 5 H 2.091233 3.041163 1.072978 1.823501 0.000000 6 C 1.507556 2.204744 2.495003 3.479702 2.745219 7 H 2.141910 3.046718 2.681223 3.741517 2.532748 8 H 2.140561 2.427662 3.317945 4.205252 3.696448 9 H 3.451953 3.961550 4.299101 5.265169 4.320360 10 C 2.529624 3.055956 3.340874 4.253222 3.479318 11 H 2.735401 2.884520 3.680997 4.417907 4.070998 12 C 3.031845 3.759182 3.257961 4.091906 3.077937 13 H 3.759451 4.618733 3.834431 4.725408 3.365994 14 C 3.257783 3.834013 3.175457 3.711936 3.113164 15 H 4.091990 4.725232 3.712242 4.114728 3.439904 16 H 3.076988 3.364762 3.112352 3.438694 3.390773 6 7 8 9 10 6 C 0.000000 7 H 1.084045 0.000000 8 H 1.084634 1.752677 0.000000 9 H 2.171163 2.510215 2.439645 0.000000 10 C 1.565753 2.173131 2.171101 1.084624 0.000000 11 H 2.173108 3.056670 2.510115 1.752656 1.084048 12 C 2.529674 2.735498 3.451958 2.140524 1.507569 13 H 3.056234 2.884941 3.961751 2.427586 2.204783 14 C 3.340782 3.680861 4.299024 3.317941 2.495031 15 H 4.253311 4.417979 5.265244 4.205249 3.479785 16 H 3.478786 4.070441 4.319886 3.696537 2.745181 11 12 13 14 15 11 H 0.000000 12 C 2.141907 0.000000 13 H 3.046676 1.076298 0.000000 14 C 2.681363 1.316877 2.073885 0.000000 15 H 3.741650 2.094038 2.420291 1.074000 0.000000 16 H 2.532899 2.091242 3.041160 1.073201 1.823775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7604238 3.0977152 2.1286053 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8376085709 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=4687208. SCF Done: E(RHF) = -231.686825338 A.U. after 10 cycles Convg = 0.3473D-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 0.000273285 0.001715812 -0.000130096 2 1 -0.000094620 0.000001369 0.000006110 3 6 -0.002041970 0.003804900 0.002137142 4 1 -0.000355587 0.000280551 0.000160116 5 1 -0.000062458 0.000534703 0.000167568 6 6 0.001111612 -0.000900914 -0.001239869 7 1 0.000235475 -0.000097122 -0.000039415 8 1 -0.000043011 0.000206254 -0.000216406 9 1 0.000021726 -0.000201964 0.000213954 10 6 0.000766933 0.001228918 0.001242735 11 1 0.000189263 0.000170928 0.000038234 12 6 0.000772677 -0.001520919 0.000060245 13 1 -0.000110449 -0.000045405 -0.000013060 14 6 -0.000524947 -0.004234722 -0.001915211 15 1 -0.000262123 -0.000372316 -0.000140607 16 1 0.000124195 -0.000570073 -0.000331442 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234722 RMS 0.001116433 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000006( 1) 3 C 1 -0.003333( 2) 2 -0.000315( 16) 4 H 3 -0.000135( 3) 1 -0.000753( 17) 2 -0.000489( 30) 0 5 H 3 -0.000039( 4) 1 -0.000267( 18) 2 -0.001923( 31) 0 6 C 1 0.001111( 5) 3 0.007736( 19) 5 0.002895( 32) 0 7 H 6 -0.000007( 6) 1 -0.000334( 20) 3 0.000352( 33) 0 8 H 6 -0.000077( 7) 1 0.000263( 21) 3 0.000466( 34) 0 9 H 6 0.000114( 8) 1 -0.000747( 22) 3 0.000810( 35) 0 10 C 6 0.005514( 9) 1 0.025006( 23) 3 0.010752( 36) 0 11 H 10 -0.000008( 10) 6 -0.000283( 24) 1 -0.000438( 37) 0 12 C 10 0.001104( 11) 6 0.025512( 25) 1 -0.008000( 38) 0 13 H 12 0.000013( 12) 10 -0.000225( 26) 6 -0.000081( 39) 0 14 C 12 -0.003226( 13) 10 0.007494( 27) 6 0.010195( 40) 0 15 H 14 -0.000164( 14) 12 -0.000734( 28) 10 -0.000471( 41) 0 16 H 14 -0.000189( 15) 12 -0.000309( 29) 10 0.001112( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025511526 RMS 0.006450159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210188 1.265839 0.807541 2 1 0 -0.339230 1.308857 1.875262 3 6 0 0.886681 1.744647 0.261405 4 1 0 1.665502 2.191928 0.849596 5 1 0 1.055408 1.704293 -0.797181 6 6 0 -1.299723 0.564864 0.034610 7 1 0 -1.357657 0.956644 -0.974453 8 1 0 -2.261272 0.729949 0.509777 9 1 0 -1.878928 -1.454526 -0.509880 10 6 0 -1.030614 -0.972717 -0.034680 11 1 0 -0.952109 -1.360898 0.974397 12 6 0 0.232250 -1.262040 -0.807550 13 1 0 0.125445 -1.346601 -1.875247 14 6 0 1.426577 -1.339711 -0.261320 15 1 0 2.310979 -1.495965 -0.849477 16 1 0 1.571600 -1.244385 0.797045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076351 0.000000 3 C 1.315539 2.072994 0.000000 4 H 2.092277 2.418834 1.073588 0.000000 5 H 2.090241 3.040286 1.072707 1.822602 0.000000 6 C 1.508600 2.205464 2.494732 3.479095 2.745327 7 H 2.141912 3.046658 2.680549 3.740665 2.532447 8 H 2.140745 2.427742 3.316762 4.203858 3.695654 9 H 3.452633 3.961800 4.298626 5.263819 4.320997 10 C 2.528550 3.054745 3.338825 4.250407 3.478402 11 H 2.734600 2.883534 3.678847 4.414752 4.069891 12 C 3.032234 3.759466 3.257471 4.090262 3.078446 13 H 3.759634 4.618842 3.834134 4.724165 3.366752 14 C 3.257354 3.833793 3.174586 3.709946 3.113018 15 H 4.090178 4.723858 3.710021 4.111453 3.438146 16 H 3.078328 3.366433 3.112931 3.437998 3.391566 6 7 8 9 10 6 C 0.000000 7 H 1.084001 0.000000 8 H 1.085179 1.752385 0.000000 9 H 2.170227 2.510237 2.440864 0.000000 10 C 1.562490 2.170844 2.170259 1.085170 0.000000 11 H 2.170851 3.055076 2.510264 1.752381 1.084012 12 C 2.528587 2.734633 3.452684 2.140732 1.508596 13 H 3.054891 2.883741 3.961922 2.427630 2.205437 14 C 3.338816 3.678826 4.298641 3.316825 2.494762 15 H 4.250388 4.414725 5.263815 4.203851 3.479069 16 H 3.478389 4.069801 4.321045 3.695722 2.745376 11 12 13 14 15 11 H 0.000000 12 C 2.141918 0.000000 13 H 3.046604 1.076352 0.000000 14 C 2.680595 1.315605 2.073102 0.000000 15 H 3.740655 2.092270 2.418899 1.073551 0.000000 16 H 2.532615 2.090191 3.040223 1.072500 1.822363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7635063 3.0994726 2.1297517 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9106306654 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=4687208. SCF Done: E(RHF) = -231.686827076 A.U. after 8 cycles Convg = 0.9443D-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 -0.001404907 0.000596259 0.000423716 2 1 -0.000109543 -0.000027355 -0.000013966 3 6 -0.000714500 0.004460262 0.001485770 4 1 -0.000148463 0.000513025 0.000300712 5 1 -0.000041523 0.000424744 -0.000046266 6 6 0.000803594 0.000829380 -0.000928380 7 1 0.000228664 -0.000076623 -0.000134891 8 1 0.000220609 -0.000026562 -0.000371842 9 1 0.000194093 0.000093472 0.000369341 10 6 0.001028265 -0.000509595 0.000942868 11 1 0.000187902 0.000153748 0.000128135 12 6 -0.001051033 -0.001044955 -0.000378008 13 1 -0.000098751 -0.000004540 0.000016575 14 6 0.000735496 -0.004452156 -0.001671125 15 1 0.000058118 -0.000537584 -0.000321708 16 1 0.000111981 -0.000391518 0.000199068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460262 RMS 0.001087079 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000014( 1) 3 C 1 -0.001619( 2) 2 -0.000110( 16) 4 H 3 0.000169( 3) 1 -0.000825( 17) 2 -0.000760( 30) 0 5 H 3 0.000143( 4) 1 -0.000194( 18) 2 -0.001099( 31) 0 6 C 1 0.000796( 5) 3 0.008775( 19) 5 0.001798( 32) 0 7 H 6 0.000091( 6) 1 -0.000340( 20) 3 0.000355( 33) 0 8 H 6 -0.000377( 7) 1 0.000427( 21) 3 0.000064( 34) 0 9 H 6 -0.000245( 8) 1 -0.001252( 22) 3 0.000824( 35) 0 10 C 6 0.006932( 9) 1 0.026877( 23) 3 0.011736( 36) 0 11 H 10 0.000083( 10) 6 -0.000291( 24) 1 -0.000441( 37) 0 12 C 10 0.000802( 11) 6 0.026394( 25) 1 -0.008134( 38) 0 13 H 12 -0.000017( 12) 10 -0.000201( 26) 6 -0.000008( 39) 0 14 C 12 -0.001706( 13) 10 0.008572( 27) 6 0.011082( 40) 0 15 H 14 0.000200( 14) 12 -0.000840( 28) 10 -0.000765( 41) 0 16 H 14 0.000288( 15) 12 -0.000161( 29) 10 0.000606( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026876930 RMS 0.006834573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069911 Magnitude of corrector gradient = 0.0073434348 Magnitude of analytic gradient = 0.0075315037 Magnitude of difference = 0.0025276572 Angle between gradients (degrees)= 19.5140 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210591 1.265214 0.807611 2 1 0 -0.339150 1.307882 1.875293 3 6 0 0.887072 1.744965 0.261213 4 1 0 1.665735 2.192799 0.849574 5 1 0 1.055199 1.704220 -0.797786 6 6 0 -1.299896 0.566237 0.034706 7 1 0 -1.357652 0.957306 -0.974552 8 1 0 -2.261208 0.729356 0.509529 9 1 0 -1.879052 -1.454013 -0.509660 10 6 0 -1.030321 -0.974077 -0.034774 11 1 0 -0.951924 -1.361505 0.974490 12 6 0 0.231690 -1.261631 -0.807569 13 1 0 0.125323 -1.345731 -1.875227 14 6 0 1.427011 -1.339856 -0.261200 15 1 0 2.311511 -1.496844 -0.849506 16 1 0 1.571296 -1.243815 0.797897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076240 0.000000 3 C 1.316654 2.073625 0.000000 4 H 2.093508 2.419658 1.073797 0.000000 5 H 2.090993 3.040830 1.073035 1.823529 0.000000 6 C 1.507493 2.204729 2.494701 3.479179 2.744908 7 H 2.141649 3.046615 2.680729 3.740956 2.531991 8 H 2.140332 2.427819 3.317346 4.204542 3.695671 9 H 3.451544 3.960727 4.298737 5.264245 4.320565 10 C 2.529030 3.055063 3.340238 4.252046 3.479203 11 H 2.734423 2.883151 3.679786 4.415973 4.070402 12 C 3.031396 3.758457 3.257520 4.090928 3.078073 13 H 3.758656 4.617770 3.833671 4.724257 3.365672 14 C 3.257374 3.833333 3.174991 3.710857 3.113289 15 H 4.090966 4.724090 3.711071 4.113073 3.439157 16 H 3.077409 3.364780 3.112715 3.438300 3.391676 6 7 8 9 10 6 C 0.000000 7 H 1.083915 0.000000 8 H 1.084521 1.752390 0.000000 9 H 2.170982 2.510466 2.439650 0.000000 10 C 1.565269 2.172687 2.170952 1.084527 0.000000 11 H 2.172664 3.056185 2.510401 1.752378 1.083910 12 C 2.529087 2.734514 3.451567 2.140325 1.507505 13 H 3.055276 2.883472 3.960881 2.427759 2.204747 14 C 3.340176 3.679698 4.298677 3.317351 2.494703 15 H 4.252105 4.416022 5.264286 4.204539 3.479212 16 H 3.478864 4.070043 4.320260 3.695780 2.744907 11 12 13 14 15 11 H 0.000000 12 C 2.141647 0.000000 13 H 3.046571 1.076234 0.000000 14 C 2.680807 1.316599 2.073526 0.000000 15 H 3.741028 2.093500 2.419578 1.073821 0.000000 16 H 2.532129 2.091025 3.040858 1.073186 1.823699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7618084 3.0987201 2.1293429 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8716809753 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=4687208. SCF Done: E(RHF) = -231.686827434 A.U. after 8 cycles Convg = 0.6413D-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 0.000034472 0.001572792 0.000006064 2 1 -0.000129566 -0.000019329 0.000060296 3 6 -0.001825578 0.003905658 0.001886436 4 1 -0.000254491 0.000366859 0.000194587 5 1 -0.000034321 0.000523574 0.000212410 6 6 0.001102712 -0.000714113 -0.001199733 7 1 0.000225113 -0.000062972 -0.000137627 8 1 -0.000125979 0.000179572 -0.000175695 9 1 -0.000054729 -0.000206270 0.000177292 10 6 0.000797394 0.001046448 0.001193546 11 1 0.000191547 0.000133498 0.000141087 12 6 0.000506276 -0.001463657 -0.000046301 13 1 -0.000138949 -0.000034119 -0.000065108 14 6 -0.000306095 -0.004268884 -0.001743060 15 1 -0.000128546 -0.000423942 -0.000181240 16 1 0.000140740 -0.000535115 -0.000322955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268884 RMS 0.001082473 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000060( 1) 3 C 1 -0.002947( 2) 2 -0.000182( 16) 4 H 3 -0.000011( 3) 1 -0.000723( 17) 2 -0.000592( 30) 0 5 H 3 -0.000085( 4) 1 -0.000208( 18) 2 -0.001603( 31) 0 6 C 1 0.001183( 5) 3 0.008034( 19) 5 0.002581( 32) 0 7 H 6 0.000097( 6) 1 -0.000347( 20) 3 0.000333( 33) 0 8 H 6 0.000016( 7) 1 0.000293( 21) 3 0.000428( 34) 0 9 H 6 0.000146( 8) 1 -0.000382( 22) 3 0.000815( 35) 0 10 C 6 0.005726( 9) 1 0.025124( 23) 3 0.010900( 36) 0 11 H 10 0.000101( 10) 6 -0.000256( 24) 1 -0.000444( 37) 0 12 C 10 0.001178( 11) 6 0.025861( 25) 1 -0.008058( 38) 0 13 H 12 0.000065( 12) 10 -0.000282( 26) 6 -0.000061( 39) 0 14 C 12 -0.002869( 13) 10 0.007746( 27) 6 0.010463( 40) 0 15 H 14 -0.000029( 14) 12 -0.000708( 28) 10 -0.000581( 41) 0 16 H 14 -0.000186( 15) 12 -0.000246( 29) 10 0.001068( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025860789 RMS 0.006517787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051021 Magnitude of corrector gradient = 0.0073040473 Magnitude of analytic gradient = 0.0074995942 Magnitude of difference = 0.0021754445 Angle between gradients (degrees)= 16.8334 Pt 22 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210257 1.265637 0.807532 2 1 0 -0.339045 1.308237 1.875282 3 6 0 0.886739 1.744684 0.261359 4 1 0 1.665662 2.191905 0.849578 5 1 0 1.055113 1.704532 -0.797385 6 6 0 -1.299740 0.565154 0.034641 7 1 0 -1.357521 0.956843 -0.974483 8 1 0 -2.261258 0.730185 0.509588 9 1 0 -1.878829 -1.454773 -0.509704 10 6 0 -1.030541 -0.973000 -0.034707 11 1 0 -0.951932 -1.361033 0.974426 12 6 0 0.232120 -1.261876 -0.807527 13 1 0 0.125451 -1.345973 -1.875256 14 6 0 1.426634 -1.339723 -0.261295 15 1 0 2.311133 -1.495916 -0.849477 16 1 0 1.571367 -1.244630 0.797310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076332 0.000000 3 C 1.315747 2.073108 0.000000 4 H 2.092562 2.419047 1.073652 0.000000 5 H 2.090346 3.040373 1.072800 1.822852 0.000000 6 C 1.508314 2.205237 2.494671 3.479088 2.745138 7 H 2.141762 3.046626 2.680429 3.740616 2.532036 8 H 2.140580 2.427791 3.316732 4.203917 3.695382 9 H 3.452516 3.961479 4.298770 5.263965 4.321109 10 C 2.528582 3.054549 3.339075 4.250658 3.478621 11 H 2.734470 2.883083 3.678947 4.414833 4.070040 12 C 3.031902 3.758879 3.257368 4.090189 3.078473 13 H 3.759062 4.618129 3.833646 4.723722 3.366252 14 C 3.257254 3.833311 3.174621 3.709928 3.113343 15 H 4.090141 4.723455 3.710033 4.111380 3.438483 16 H 3.078267 3.365831 3.113190 3.438225 3.392215 6 7 8 9 10 6 C 0.000000 7 H 1.084016 0.000000 8 H 1.085047 1.752307 0.000000 9 H 2.170658 2.510712 2.441157 0.000000 10 C 1.563072 2.171264 2.170659 1.085043 0.000000 11 H 2.171258 3.055372 2.510697 1.752304 1.084020 12 C 2.528612 2.734511 3.452540 2.140563 1.508314 13 H 3.054714 2.883324 3.961602 2.427696 2.205231 14 C 3.339050 3.678909 4.298759 3.316780 2.494702 15 H 4.250656 4.414824 5.263966 4.203917 3.479091 16 H 3.478540 4.069904 4.321075 3.695443 2.745171 11 12 13 14 15 11 H 0.000000 12 C 2.141767 0.000000 13 H 3.046583 1.076334 0.000000 14 C 2.680492 1.315787 2.073159 0.000000 15 H 3.740642 2.092565 2.419072 1.073635 0.000000 16 H 2.532184 2.090307 3.040321 1.072677 1.822720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632707 3.0994650 2.1297894 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9059539755 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=4687208. SCF Done: E(RHF) = -231.686828141 A.U. after 8 cycles Convg = 0.4900D-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 -0.001092247 0.000773905 0.000387311 2 1 -0.000114443 -0.000018669 0.000000559 3 6 -0.000922966 0.004370110 0.001538844 4 1 -0.000184605 0.000476929 0.000269487 5 1 -0.000030837 0.000444067 0.000025200 6 6 0.000833376 0.000537416 -0.001051647 7 1 0.000231238 -0.000090746 -0.000124860 8 1 0.000149448 -0.000022023 -0.000323019 9 1 0.000130416 0.000070700 0.000323016 10 6 0.000964207 -0.000223567 0.001056328 11 1 0.000186549 0.000164516 0.000122650 12 6 -0.000721768 -0.001107034 -0.000365168 13 1 -0.000108355 -0.000015337 0.000001783 14 6 0.000552830 -0.004431994 -0.001645673 15 1 -0.000001038 -0.000512289 -0.000279938 16 1 0.000128194 -0.000415986 0.000065127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431994 RMS 0.001065377 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 C 1 -0.001870( 2) 2 -0.000120( 16) 4 H 3 0.000114( 3) 1 -0.000803( 17) 2 -0.000723( 30) 0 5 H 3 0.000079( 4) 1 -0.000179( 18) 2 -0.001159( 31) 0 6 C 1 0.000915( 5) 3 0.008621( 19) 5 0.001923( 32) 0 7 H 6 0.000078( 6) 1 -0.000332( 20) 3 0.000375( 33) 0 8 H 6 -0.000291( 7) 1 0.000410( 21) 3 0.000071( 34) 0 9 H 6 -0.000196( 8) 1 -0.000952( 22) 3 0.000791( 35) 0 10 C 6 0.006693( 9) 1 0.026458( 23) 3 0.011632( 36) 0 11 H 10 0.000075( 10) 6 -0.000310( 24) 1 -0.000442( 37) 0 12 C 10 0.000917( 11) 6 0.026275( 25) 1 -0.008132( 38) 0 13 H 12 -0.000002( 12) 10 -0.000220( 26) 6 -0.000027( 39) 0 14 C 12 -0.001919( 13) 10 0.008398( 27) 6 0.011002( 40) 0 15 H 14 0.000128( 14) 12 -0.000810( 28) 10 -0.000723( 41) 0 16 H 14 0.000165( 15) 12 -0.000155( 29) 10 0.000713( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026458359 RMS 0.006764491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032626 Magnitude of corrector gradient = 0.0073099525 Magnitude of analytic gradient = 0.0073811503 Magnitude of difference = 0.0017099437 Angle between gradients (degrees)= 13.3565 Pt 22 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: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31368 NET REACTION COORDINATE UP TO THIS POINT = 6.90079 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 4 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 0.31436 3 -0.00465 0.62858 4 -0.00965 0.94281 5 -0.01552 1.25703 6 -0.02167 1.57124 7 -0.02768 1.88544 8 -0.03325 2.19959 9 -0.03822 2.51363 10 -0.04255 2.82753 11 -0.04629 3.14137 12 -0.04954 3.45532 13 -0.05239 3.76943 14 -0.05490 4.08365 15 -0.05712 4.39793 16 -0.05907 4.71221 17 -0.06079 5.02644 18 -0.06230 5.33949 19 -0.06362 5.65085 20 -0.06479 5.96408 21 -0.06582 6.27785 22 -0.06671 6.58711 23 -0.06751 6.90079 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 41 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 -0.210257 1.265637 0.807532 2 1 0 -0.339045 1.308237 1.875282 3 6 0 0.886739 1.744684 0.261359 4 1 0 1.665662 2.191905 0.849578 5 1 0 1.055113 1.704532 -0.797385 6 6 0 -1.299740 0.565154 0.034641 7 1 0 -1.357521 0.956843 -0.974483 8 1 0 -2.261258 0.730185 0.509588 9 1 0 -1.878829 -1.454773 -0.509704 10 6 0 -1.030541 -0.973000 -0.034707 11 1 0 -0.951932 -1.361033 0.974426 12 6 0 0.232120 -1.261876 -0.807527 13 1 0 0.125451 -1.345973 -1.875256 14 6 0 1.426634 -1.339723 -0.261295 15 1 0 2.311133 -1.495916 -0.849477 16 1 0 1.571367 -1.244630 0.797310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076332 0.000000 3 C 1.315747 2.073108 0.000000 4 H 2.092562 2.419047 1.073652 0.000000 5 H 2.090346 3.040373 1.072800 1.822852 0.000000 6 C 1.508314 2.205237 2.494671 3.479088 2.745138 7 H 2.141762 3.046626 2.680429 3.740616 2.532036 8 H 2.140580 2.427791 3.316732 4.203917 3.695382 9 H 3.452516 3.961479 4.298770 5.263965 4.321109 10 C 2.528582 3.054549 3.339075 4.250658 3.478621 11 H 2.734470 2.883083 3.678947 4.414833 4.070040 12 C 3.031902 3.758879 3.257368 4.090189 3.078473 13 H 3.759062 4.618129 3.833646 4.723722 3.366252 14 C 3.257254 3.833311 3.174621 3.709928 3.113343 15 H 4.090141 4.723455 3.710033 4.111380 3.438483 16 H 3.078267 3.365831 3.113190 3.438225 3.392215 6 7 8 9 10 6 C 0.000000 7 H 1.084016 0.000000 8 H 1.085047 1.752307 0.000000 9 H 2.170658 2.510712 2.441157 0.000000 10 C 1.563072 2.171264 2.170659 1.085043 0.000000 11 H 2.171258 3.055372 2.510697 1.752304 1.084020 12 C 2.528612 2.734511 3.452540 2.140563 1.508314 13 H 3.054714 2.883324 3.961602 2.427696 2.205231 14 C 3.339050 3.678909 4.298759 3.316780 2.494702 15 H 4.250656 4.414824 5.263966 4.203917 3.479091 16 H 3.478540 4.069904 4.321075 3.695443 2.745171 11 12 13 14 15 11 H 0.000000 12 C 2.141767 0.000000 13 H 3.046583 1.076334 0.000000 14 C 2.680492 1.315787 2.073159 0.000000 15 H 3.740642 2.092565 2.419072 1.073635 0.000000 16 H 2.532184 2.090307 3.040321 1.072677 1.822720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632707 3.0994650 2.1297894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16671 -11.16661 -11.16448 -11.16434 -11.15260 Alpha occ. eigenvalues -- -11.15231 -1.09870 -1.04147 -0.97385 -0.86518 Alpha occ. eigenvalues -- -0.75533 -0.74829 -0.65503 -0.63527 -0.60053 Alpha occ. eigenvalues -- -0.57646 -0.55629 -0.51597 -0.51183 -0.46633 Alpha occ. eigenvalues -- -0.46392 -0.36091 -0.34775 Alpha virt. eigenvalues -- 0.18846 0.19217 0.29184 0.29351 0.31067 Alpha virt. eigenvalues -- 0.33101 0.33172 0.35952 0.36526 0.37710 Alpha virt. eigenvalues -- 0.38559 0.38829 0.44478 0.50554 0.52717 Alpha virt. eigenvalues -- 0.58938 0.60206 0.86273 0.87176 0.92845 Alpha virt. eigenvalues -- 0.92861 0.96522 1.02619 1.04772 1.04856 Alpha virt. eigenvalues -- 1.07362 1.09004 1.11935 1.13191 1.18349 Alpha virt. eigenvalues -- 1.20107 1.22164 1.29747 1.31299 1.34739 Alpha virt. eigenvalues -- 1.34930 1.37328 1.39571 1.40759 1.45058 Alpha virt. eigenvalues -- 1.45437 1.55297 1.55772 1.62283 1.68385 Alpha virt. eigenvalues -- 1.75599 1.80457 1.97710 2.14033 2.35403 Alpha virt. eigenvalues -- 2.52329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297243 0.401926 0.538595 -0.051021 -0.053571 0.280220 2 H 0.401926 0.460282 -0.042262 -0.002193 0.002293 -0.038629 3 C 0.538595 -0.042262 5.191814 0.395629 0.399723 -0.087106 4 H -0.051021 -0.002193 0.395629 0.471391 -0.021875 0.002577 5 H -0.053571 0.002293 0.399723 -0.021875 0.463980 -0.002195 6 C 0.280220 -0.038629 -0.087106 0.002577 -0.002195 5.450303 7 H -0.047826 0.002107 0.000553 0.000026 0.001877 0.391652 8 H -0.043701 -0.001886 0.002583 -0.000054 0.000040 0.387640 9 H 0.003871 -0.000042 -0.000045 0.000001 0.000000 -0.041282 10 C -0.093571 0.001017 -0.000278 -0.000059 -0.000042 0.242261 11 H -0.001694 0.000817 0.000322 0.000000 0.000023 -0.042361 12 C -0.008552 0.000076 -0.002510 0.000043 0.000950 -0.093563 13 H 0.000076 0.000003 -0.000021 0.000000 0.000069 0.001017 14 C -0.002513 -0.000021 -0.003152 0.000254 0.000742 -0.000278 15 H 0.000043 0.000000 0.000254 -0.000003 0.000027 -0.000059 16 H 0.000950 0.000069 0.000743 0.000027 0.000042 -0.000042 7 8 9 10 11 12 1 C -0.047826 -0.043701 0.003871 -0.093571 -0.001694 -0.008552 2 H 0.002107 -0.001886 -0.000042 0.001017 0.000817 0.000076 3 C 0.000553 0.002583 -0.000045 -0.000278 0.000322 -0.002510 4 H 0.000026 -0.000054 0.000001 -0.000059 0.000000 0.000043 5 H 0.001877 0.000040 0.000000 -0.000042 0.000023 0.000950 6 C 0.391652 0.387640 -0.041282 0.242261 -0.042361 -0.093563 7 H 0.496949 -0.023632 -0.001076 -0.042358 0.002879 -0.001693 8 H -0.023632 0.502448 -0.001333 -0.041284 -0.001076 0.003871 9 H -0.001076 -0.001333 0.502445 0.387641 -0.023632 -0.043701 10 C -0.042358 -0.041284 0.387641 5.450330 0.391652 0.280206 11 H 0.002879 -0.001076 -0.023632 0.391652 0.496954 -0.047824 12 C -0.001693 0.003871 -0.043701 0.280206 -0.047824 5.297220 13 H 0.000817 -0.000042 -0.001887 -0.038631 0.002107 0.401928 14 C 0.000322 -0.000045 0.002583 -0.087103 0.000551 0.538615 15 H 0.000000 0.000001 -0.000054 0.002577 0.000026 -0.051018 16 H 0.000023 0.000000 0.000040 -0.002194 0.001876 -0.053564 13 14 15 16 1 C 0.000076 -0.002513 0.000043 0.000950 2 H 0.000003 -0.000021 0.000000 0.000069 3 C -0.000021 -0.003152 0.000254 0.000743 4 H 0.000000 0.000254 -0.000003 0.000027 5 H 0.000069 0.000742 0.000027 0.000042 6 C 0.001017 -0.000278 -0.000059 -0.000042 7 H 0.000817 0.000322 0.000000 0.000023 8 H -0.000042 -0.000045 0.000001 0.000000 9 H -0.001887 0.002583 -0.000054 0.000040 10 C -0.038631 -0.087103 0.002577 -0.002194 11 H 0.002107 0.000551 0.000026 0.001876 12 C 0.401928 0.538615 -0.051018 -0.053564 13 H 0.460277 -0.042256 -0.002193 0.002293 14 C -0.042256 5.191798 0.395625 0.399728 15 H -0.002193 0.395625 0.471397 -0.021880 16 H 0.002293 0.399728 -0.021880 0.463950 Mulliken atomic charges: 1 1 C -0.220472 2 H 0.216443 3 C -0.394843 4 H 0.205260 5 H 0.207917 6 C -0.450156 7 H 0.219381 8 H 0.216472 9 H 0.216471 10 C -0.450162 11 H 0.219381 12 C -0.220483 13 H 0.216445 14 C -0.394852 15 H 0.205258 16 H 0.207939 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004029 3 C 0.018334 6 C -0.014303 10 C -0.014309 12 C -0.004038 14 C 0.018345 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.485933 2 H 0.492633 3 C -0.856148 4 H 0.573915 5 H 0.324347 6 C -0.948849 7 H 0.392445 8 H 0.507597 9 H 0.507597 10 C -0.948848 11 H 0.392450 12 C -0.486037 13 H 0.492698 14 C -0.856147 15 H 0.573921 16 H 0.324359 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006700 2 H 0.000000 3 C 0.042114 4 H 0.000000 5 H 0.000000 6 C -0.048807 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.048801 11 H 0.000000 12 C 0.006661 13 H 0.000000 14 C 0.042132 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.5782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2222 Y= -0.0390 Z= 0.0000 Tot= 0.2256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0181 YY= -42.9688 ZZ= -36.4186 XY= 1.0745 XZ= -0.0250 YZ= 0.1453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7837 YY= -4.1670 ZZ= 2.3833 XY= 1.0745 XZ= -0.0250 YZ= 0.1453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3049 YYY= 0.9371 ZZZ= 0.0005 XYY= 1.7230 XXY= -0.2337 XXZ= -0.1143 XZZ= 0.3602 YZZ= 0.0623 YYZ= 0.1135 XYZ= 0.3187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9623 YYYY= -473.0731 ZZZZ= -123.8204 XXXY= 8.0779 XXXZ= 7.2831 YYYX= 22.0916 YYYZ= -60.4779 ZZZX= 9.0446 ZZZY= -51.6885 XXYY= -118.5907 XXZZ= -72.2785 YYZZ= -88.9904 XXYZ= -14.2709 YYXZ= 5.7974 ZZXY= 3.0183 N-N= 2.249059539755D+02 E-N=-9.882081336345D+02 KE= 2.313029170481D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.100 5.138 32.650 -0.043 0.251 48.498 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001092247 0.000773905 0.000387311 2 1 -0.000114443 -0.000018669 0.000000559 3 6 -0.000922966 0.004370110 0.001538844 4 1 -0.000184605 0.000476929 0.000269487 5 1 -0.000030837 0.000444067 0.000025200 6 6 0.000833376 0.000537416 -0.001051647 7 1 0.000231238 -0.000090746 -0.000124860 8 1 0.000149448 -0.000022023 -0.000323019 9 1 0.000130416 0.000070700 0.000323016 10 6 0.000964207 -0.000223567 0.001056328 11 1 0.000186549 0.000164516 0.000122650 12 6 -0.000721768 -0.001107034 -0.000365168 13 1 -0.000108355 -0.000015337 0.000001783 14 6 0.000552830 -0.004431994 -0.001645673 15 1 -0.000001038 -0.000512289 -0.000279938 16 1 0.000128194 -0.000415986 0.000065127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431994 RMS 0.001065377 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 C 1 -0.001870( 2) 2 -0.000120( 16) 4 H 3 0.000114( 3) 1 -0.000803( 17) 2 -0.000723( 30) 0 5 H 3 0.000079( 4) 1 -0.000179( 18) 2 -0.001159( 31) 0 6 C 1 0.000915( 5) 3 0.008621( 19) 5 0.001923( 32) 0 7 H 6 0.000078( 6) 1 -0.000332( 20) 3 0.000375( 33) 0 8 H 6 -0.000291( 7) 1 0.000410( 21) 3 0.000071( 34) 0 9 H 6 -0.000196( 8) 1 -0.000952( 22) 3 0.000791( 35) 0 10 C 6 0.006693( 9) 1 0.026458( 23) 3 0.011632( 36) 0 11 H 10 0.000075( 10) 6 -0.000310( 24) 1 -0.000442( 37) 0 12 C 10 0.000917( 11) 6 0.026275( 25) 1 -0.008132( 38) 0 13 H 12 -0.000002( 12) 10 -0.000220( 26) 6 -0.000027( 39) 0 14 C 12 -0.001919( 13) 10 0.008398( 27) 6 0.011002( 40) 0 15 H 14 0.000128( 14) 12 -0.000810( 28) 10 -0.000723( 41) 0 16 H 14 0.000165( 15) 12 -0.000155( 29) 10 0.000713( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026458359 RMS 0.006764491 This type of calculation cannot be archived. THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 4 minutes 57.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 14:21:13 2011.